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BSE-PES/Data/diatomics/F2/DZ/f2_f2-17.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 09:43:55 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=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: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.425206 -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 09:43:55 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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
-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 : 0.021 0.005
.-----------------------------------.
| --- 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 09:43:55 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 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 : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:43:55 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -198.5052435982569534
Iter. 1: Coupled cluster CC2 energy : -198.5051718982212776
Iter. 2: Coupled cluster CC2 energy : -198.5061190467098129
Iter. 3: Coupled cluster CC2 energy : -198.5061787082508431
Iter. 4: Coupled cluster CC2 energy : -198.5061766858258352
Iter. 5: Coupled cluster CC2 energy : -198.5061767845756719
Iter. 6: Coupled cluster CC2 energy : -198.5061767778152557
CC2 energy converged to within 0.10D-07 is -198.506176777815
Final 2-norm of the CC vector function: 4.05010990D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.1530809991
Total MP2 energy: -198.5052435983
Total CC2 energy: -198.5061767778
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4279441688 38.8563374065
2 1.5197257396 41.3538409953
3 1.6009011520 43.5627363303
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.078232609056329
@@ 1 2 -196.986451038169690
@@ 1 3 -196.905275625778131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6201 %
Double Excitation Contribution : 1.3799 %
||T1||/||T2|| : 8.4540
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 | 32 | | -0.696394 |
| 7 7 | 1 1 | 34 | | 0.696394 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | 0.023588 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.023588 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.026430 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.026430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3199 %
Double Excitation Contribution : 2.6801 %
||T1||/||T2|| : 6.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.205272 |
| 5 5 | 1 2 | 26 | | 0.722076 |
| 6 6 | 1 1 | 32 | | 0.440405 |
| 7 7 | 1 1 | 34 | | 0.440405 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.046124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0988 %
Double Excitation Contribution : 2.9012 %
||T1||/||T2|| : 5.7852
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 | 16 | | -0.237818 |
| 3 3 | 1 1 | 18 | | -0.237818 |
| 5 5 | 1 2 | 26 | | 0.635928 |
| 6 6 | 1 1 | 32 | | -0.449281 |
| 7 7 | 1 1 | 34 | | -0.449281 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.041420 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.042214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.034066
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2985033391 35.3340732569
2 1.3741650244 37.3929324470
3 1.4977069523 40.7546793123
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.207673438760594
@@ 1 2 -197.132011753409813
@@ 1 3 -197.008469825540658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6809 %
Double Excitation Contribution (+/-): 0.1321 % / 0.1871 %
||T1||/||T2|| : 17.6737
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 | 16 | | -0.199949 |
| 3 3 | 1 1 | 18 | | -0.199949 |
| 5 5 | 1 2 | 26 | | -0.276221 |
| 6 6 | 1 1 | 32 | | 0.638079 |
| 7 7 | 1 1 | 34 | | 0.638079 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.012334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199681
Printed all double excitations greater than 0.011298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5573 %
Double Excitation Contribution (+/-): 0.1375 % / 0.3052 %
||T1||/||T2|| : 14.9969
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 | 32 | | 0.688178 |
| 7 7 | 1 1 | 34 | | -0.688178 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.015668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.013307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1929 %
Double Excitation Contribution (+/-): 0.2188 % / 0.5883 %
||T1||/||T2|| : 11.0859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.275153 |
| 5 5 | 1 2 | 26 | | 0.895910 |
| 6 6 | 1 1 | 32 | | 0.213035 |
| 7 7 | 1 1 | 34 | | 0.213035 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.022199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017968
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7640172685 20.7899674353
2 1.3180453534 35.8658385169
3 1.7330325001 47.1582132097
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.742159509348397
@@ 2 2 -197.188131424438268
@@ 2 3 -196.773144277672458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0652 %
Double Excitation Contribution : 1.9348 %
||T1||/||T2|| : 7.1194
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 | 17 | | 0.977173 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.028134 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.037391 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.028964 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.027991 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.035849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7050 %
Double Excitation Contribution : 2.2950 %
||T1||/||T2|| : 6.5248
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 | 18 | | 0.970965 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.031540 |
| 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.030515 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.032312 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.031441 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.048565 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042274 |
| 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.031776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3140 %
Double Excitation Contribution : 1.6860 %
||T1||/||T2|| : 7.6363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.980665 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.026644 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.046776 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.027392 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.027106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025969
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7035429470 19.1443774401
2 1.2748224860 34.6896844655
3 1.7003846407 46.2698197621
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.802633830774198
@@ 2 2 -197.231354291835174
@@ 2 3 -196.805792137139747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3723 %
Double Excitation Contribution (+/-): 0.1978 % / 0.4299 %
||T1||/||T2|| : 12.5818
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 | 17 | | 0.974166 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.018159 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.017440 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.017921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2387 %
Double Excitation Contribution (+/-): 0.2354 % / 0.5260 %
||T1||/||T2|| : 11.4170
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 | 18 | | 0.969365 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.019664 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.018831 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.021481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4947 %
Double Excitation Contribution (+/-): 0.1501 % / 0.3551 %
||T1||/||T2|| : 14.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.966640 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.015073 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014216
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7640172685 20.7899674353
2 1.3180453534 35.8658385169
3 1.7330325001 47.1582132097
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.742159509348426
@@ 3 2 -197.188131424438268
@@ 3 3 -196.773144277672429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0652 %
Double Excitation Contribution : 1.9348 %
||T1||/||T2|| : 7.1194
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 | 18 | | 0.977173 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.027991 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.028964 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.037391 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.028134 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.035849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7050 %
Double Excitation Contribution : 2.2950 %
||T1||/||T2|| : 6.5248
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 | 19 | | 0.970965 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042274 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.031441 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.048565 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.030515 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.031540 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.032312 |
| 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.031776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3140 %
Double Excitation Contribution : 1.6860 %
||T1||/||T2|| : 7.6363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.980665 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.026644 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.046776 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.027106 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.027392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025969
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7035429470 19.1443774401
2 1.2748224860 34.6896844655
3 1.7003846407 46.2698197621
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.802633830774198
@@ 3 2 -197.231354291835174
@@ 3 3 -196.805792137139747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3723 %
Double Excitation Contribution (+/-): 0.1978 % / 0.4299 %
||T1||/||T2|| : 12.5818
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 | 18 | | 0.974166 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.018159 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.017921 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.017440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2387 %
Double Excitation Contribution (+/-): 0.2354 % / 0.5260 %
||T1||/||T2|| : 11.4170
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 | 19 | | 0.969365 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.021481 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.019664 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.018831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4947 %
Double Excitation Contribution (+/-): 0.1501 % / 0.3551 %
||T1||/||T2|| : 14.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.966640 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.015073 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014216
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4162850272 38.5390760271
2 1.4279440942 38.8563353779
3 1.7939270243 48.8152375025
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.089891750575021
@@ 4 2 -197.078232683604682
@@ 4 3 -196.712249753529761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5617 %
Double Excitation Contribution : 1.4383 %
||T1||/||T2|| : 8.2781
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 | 12 | | 0.693311 |
| 7 6 | 1 1 | 10 | | -0.693310 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009966 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004848 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005357 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008995 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008995 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005850 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.005850 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009966 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.008995 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.008995 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.008940 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010288 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010288 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004848 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005357 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005850 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005850 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010288 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.008940 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010288 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006252 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006252 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006743 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006252 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006252 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.006743 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006743 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.006743 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.004881 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.004881 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005911 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008843 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010187 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.010220 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004881 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005489 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.014722 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005911 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008843 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010187 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.012215 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.018063 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.004881 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.018063 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012215 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005911 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.014723 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.018062 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.018062 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010220 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005489 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005911 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.006095 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005919 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005919 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.005546 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.005546 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006095 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005919 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.005546 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005919 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005546 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.005937 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.005937 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.005937 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.005937 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011282 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013241 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.007942 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022910 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.012984 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014392 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017536 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013241 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011053 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006940 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014392 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011282 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.019422 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013072 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.012983 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014392 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.019422 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.007942 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011053 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006940 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014392 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013072 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017536 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022910 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007716 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008047 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.009757 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008817 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008047 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.007870 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.012255 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.008497 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.010369 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.016868 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.012255 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009689 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.010369 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.016868 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008816 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.007870 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009757 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009689 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.012255 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.008497 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007716 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.012255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.004797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4304 %
Double Excitation Contribution : 1.5696 %
||T1||/||T2|| : 7.9191
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 | 12 | | 0.695724 |
| 7 6 | 1 1 | 10 | | 0.695724 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010024 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005385 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008662 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009005 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005843 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005486 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010024 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009005 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008662 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | 0.006097 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.009010 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010342 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007500 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005385 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005486 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005843 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007500 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.009010 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010342 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006282 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.012981 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.010493 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.006612 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006777 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.010492 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006612 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006282 |
| 5 5 7 6 | 1 3 1 1 | 18 19 | 432 | -0.005613 |
| 5 5 7 6 | 2 3 1 1 | 19 19 | 433 | -0.007319 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | 455 | -0.007319 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006777 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008914 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010259 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.010303 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005524 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.015362 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005942 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008914 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010259 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012191 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022410 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018054 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012192 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015363 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.018054 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022410 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010303 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005523 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005942 |
| 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | 0.005375 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006130 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005951 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005577 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006130 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005952 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005577 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.005976 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.005976 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011197 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013572 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.008269 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.023567 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013343 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014641 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.016785 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013572 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011374 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007122 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.017656 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011197 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.020441 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013424 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.013343 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.017656 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.020440 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008269 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011374 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007122 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014642 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013424 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016784 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.023567 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.008318 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008532 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006953 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009401 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008532 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.008628 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.012570 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009069 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.010844 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017972 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.014692 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010847 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010845 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017972 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.009401 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008628 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006953 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.010847 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.012570 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009069 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.008318 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.014691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.005011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1222 %
Double Excitation Contribution : 2.8778 %
||T1||/||T2|| : 5.8094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692657 |
| 3 2 | 1 1 | 4 | | 0.692641 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.042832 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.040882 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.037090 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.040882 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.042833 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.037091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033928
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3741652295 37.3929380282
2 1.4170345740 38.5594722308
3 1.7687033790 48.1288671999
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.132011548305286
@@ 4 2 -197.089142203856852
@@ 4 3 -196.737473398797135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5573 %
Double Excitation Contribution (+/-): 0.1374 % / 0.3052 %
||T1||/||T2|| : 14.9970
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 | 12 | | 0.688179 |
| 7 6 | 1 1 | 10 | | 0.688177 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004899 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003592 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003215 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003105 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007186 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002828 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004447 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005677 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002753 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004177 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002930 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004899 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005677 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002753 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004177 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002828 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004447 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004893 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.002918 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003668 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002796 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005044 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003592 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003215 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003105 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007186 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002930 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002796 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005044 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004893 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.002919 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003668 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003078 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003078 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003325 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004003 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003325 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004998 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004849 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.005600 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004849 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.005600 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004998 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003362 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004321 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002969 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004991 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005000 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003149 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002706 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007184 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005956 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002913 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003363 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004322 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002969 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004991 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009331 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005643 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.008891 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006781 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009331 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005644 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007185 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005956 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006781 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.008891 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005000 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003149 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002706 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002913 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002665 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003002 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002894 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.002721 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002665 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003002 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002894 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.002721 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.002918 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002845 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.002918 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005205 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006230 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005030 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003588 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010480 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010674 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003779 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006077 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005344 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007821 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006230 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003677 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005157 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003265 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006856 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005205 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009645 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006352 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003779 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006077 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006856 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009645 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005031 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003588 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003676 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005157 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003265 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005344 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006352 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007821 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.010480 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010674 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003329 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003167 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003467 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003948 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003734 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003467 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004936 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.004322 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003277 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.004628 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007170 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005574 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002981 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004261 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.004629 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007170 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003734 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004936 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003948 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004261 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.004321 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003277 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003329 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003167 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005573 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.002661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4653 %
Double Excitation Contribution (+/-): 0.1633 % / 0.3714 %
||T1||/||T2|| : 13.6395
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 | 12 | | -0.696577 |
| 7 6 | 1 1 | 10 | | 0.696582 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | -0.005009 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003959 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003837 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003441 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.008467 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | -0.004312 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.006097 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004312 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005009 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.006097 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004312 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004312 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.003045 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005053 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.002997 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003748 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.003748 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003959 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.003836 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.003441 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.008467 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | -0.003748 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.005053 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002997 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003748 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.006445 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.005230 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | -0.004785 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003300 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.005229 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.003299 |
| 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | -0.003655 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | -0.003655 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005431 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005435 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.007032 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.005435 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | -0.007032 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | 0.005431 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | 0.002970 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003457 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004443 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003046 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005119 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005135 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003232 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007718 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006388 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002970 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003457 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.004443 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003046 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005119 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.010100 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005816 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011247 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006904 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.010101 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | -0.005816 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | -0.002970 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | -0.007719 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | 0.006388 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006904 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011248 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005135 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003232 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.002970 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003063 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | -0.003063 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005442 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006656 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005448 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003995 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.011315 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011519 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | 0.004122 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.006528 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005718 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | -0.007927 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006657 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003996 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005557 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003489 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008753 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | 0.005442 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | -0.010654 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | 0.006802 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.004122 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006528 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008753 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010654 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.005448 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.003995 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003996 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005557 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003489 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005718 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006802 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007927 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.011315 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.011519 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003922 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003886 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.004050 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003075 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.004439 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004050 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005802 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.005046 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003953 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.005217 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.008491 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.007299 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003926 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005200 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005217 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.008492 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.004439 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005802 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | 0.003075 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005200 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.005045 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.003953 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.003922 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.003886 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.007299 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.002925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9069 %
Double Excitation Contribution (+/-): 0.3576 % / 0.7355 %
||T1||/||T2|| : 9.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.688483 |
| 3 2 | 1 1 | 4 | | 0.688479 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.021334 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.021333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020910
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2122919786 32.9881428041
2 1.2694186889 34.5426396658
3 1.3242380546 36.0343504885
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.293884799225879
@@ 5 2 -197.236758088957430
@@ 5 3 -197.181938723239909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4850 %
Double Excitation Contribution : 1.5150 %
||T1||/||T2|| : 8.0625
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 | 33 | | 0.700090 |
| 3 7 | 1 1 | 35 | | -0.700090 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 4 1 3 | 3 14 | 471 | -0.024655 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | 473 | 0.024655 |
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.025581 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.036664 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.036664 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.025581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9560 %
Double Excitation Contribution : 2.0440 %
||T1||/||T2|| : 6.9228
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 | 33 | | 0.336147 |
| 3 7 | 1 1 | 35 | | 0.336147 |
| 5 1 | 1 3 | 13 | | 0.852019 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 4 1 3 | 3 14 | 471 | -0.028808 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | 473 | -0.028808 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056069 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.032255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9583 %
Double Excitation Contribution : 2.0417 %
||T1||/||T2|| : 6.9267
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 | 33 | | 0.601409 |
| 3 7 | 1 1 | 35 | | 0.601409 |
| 5 1 | 1 3 | 13 | | -0.467359 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.030876 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | 487 | -0.028939 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | 489 | -0.028939 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.034567 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.034567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028578
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1164265301 30.3795112526
2 1.1712984206 31.8726513486
3 1.2049358509 32.7879723881
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.389750247722247
@@ 5 2 -197.334878357173096
@@ 5 3 -197.301240926880325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5839 %
Double Excitation Contribution (+/-): 0.1479 % / 0.2682 %
||T1||/||T2|| : 15.4703
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 | 33 | | 0.684389 |
| 3 7 | 1 1 | 35 | | 0.684389 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013177 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.013177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199583
Printed all double excitations greater than 0.012901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4997 %
Double Excitation Contribution (+/-): 0.1645 % / 0.3358 %
||T1||/||T2|| : 14.1019
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 | 33 | | -0.701052 |
| 3 7 | 1 1 | 35 | | 0.701052 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.014321 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014332 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.014321 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3525 %
Double Excitation Contribution (+/-): 0.2241 % / 0.4234 %
||T1||/||T2|| : 12.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.960520 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.017364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016094
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1905616699 32.3968310255
2 1.3367286813 36.3742377308
3 1.4149483477 38.5027031276
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.315615107909053
@@ 6 2 -197.169448096535547
@@ 6 3 -197.091228430074636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1211 %
Double Excitation Contribution : 1.8789 %
||T1||/||T2|| : 7.2266
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 | 18 | | 0.969587 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.034584 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.037947 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.036788 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.029782 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.028530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2849 %
Double Excitation Contribution : 2.7151 %
||T1||/||T2|| : 5.9859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.947350 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.042265 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.051945 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.047612 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.042442 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.038158 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.033238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.032955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9527 %
Double Excitation Contribution : 2.0473 %
||T1||/||T2|| : 6.9171
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 | 19 | | 0.967840 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.032796 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.034341 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.031953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1794701617 32.0950157329
2 1.2767385317 34.7418227209
3 1.3725931554 37.3501597142
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.326706616163762
@@ 6 2 -197.229438246145975
@@ 6 3 -197.133583622464641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4433 %
Double Excitation Contribution (+/-): 0.1588 % / 0.3979 %
||T1||/||T2|| : 13.3649
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 | 18 | | 0.959420 |
| 5 2 | 1 1 | 7 | | 0.268635 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.016905 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.017000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1893 %
Double Excitation Contribution (+/-): 0.2539 % / 0.5568 %
||T1||/||T2|| : 11.0614
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 | 18 | | -0.235191 |
| 1 6 | 2 1 | 19 | | 0.328401 |
| 5 2 | 1 1 | 7 | | 0.885038 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.019213 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.023043 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.024271 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.018068 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.019213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.2464 % / 0.4787 %
||T1||/||T2|| : 11.7011
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 | 19 | | 0.924338 |
| 5 2 | 1 1 | 7 | | -0.277531 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.020125 |
| 6 1 1 1 | 2 2 2 3 | 4 12 | (+) 1085 | 0.017189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017030
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1905616699 32.3968310255
2 1.3367286813 36.3742377308
3 1.4149483477 38.5027031276
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.315615107909053
@@ 7 2 -197.169448096535547
@@ 7 3 -197.091228430074636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1211 %
Double Excitation Contribution : 1.8789 %
||T1||/||T2|| : 7.2266
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 | 19 | | 0.969587 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.034584 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.037947 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.028530 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.029782 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.036788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2849 %
Double Excitation Contribution : 2.7151 %
||T1||/||T2|| : 5.9859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.947350 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.042265 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.051945 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.047612 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.042442 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.033238 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.038158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.032955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9527 %
Double Excitation Contribution : 2.0473 %
||T1||/||T2|| : 6.9171
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 | 20 | | 0.967840 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.032796 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.034341 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.031953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028616
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1794701617 32.0950157329
2 1.2767385317 34.7418227209
3 1.3725931554 37.3501597142
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.326706616163762
@@ 7 2 -197.229438246146003
@@ 7 3 -197.133583622464641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4433 %
Double Excitation Contribution (+/-): 0.1588 % / 0.3979 %
||T1||/||T2|| : 13.3649
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 | 19 | | 0.959420 |
| 5 3 | 1 1 | 8 | | 0.268635 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.016905 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.017000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1893 %
Double Excitation Contribution (+/-): 0.2539 % / 0.5568 %
||T1||/||T2|| : 11.0614
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 | 19 | | -0.235191 |
| 1 7 | 2 1 | 20 | | 0.328401 |
| 5 3 | 1 1 | 8 | | 0.885038 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.019213 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.023043 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.024271 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.019213 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.018068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.2464 % / 0.4787 %
||T1||/||T2|| : 11.7011
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 | 20 | | 0.924338 |
| 5 3 | 1 1 | 8 | | -0.277531 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.020125 |
| 3 1 5 1 | 1 3 2 3 | 16 13 | (+) 1419 | 0.017189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017030
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2088461302 32.8943764992
2 1.2122920397 32.9881444669
3 2.0073631377 54.6231295899
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.297330647630673
@@ 8 2 -197.293884738117498
@@ 8 3 -196.498813640076293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5304 %
Double Excitation Contribution : 1.4696 %
||T1||/||T2|| : 8.1882
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 | 12 | | -0.699727 |
| 3 6 | 1 1 | 10 | | 0.699736 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024443 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4850 %
Double Excitation Contribution : 1.5150 %
||T1||/||T2|| : 8.0625
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 | 12 | | 0.700101 |
| 3 6 | 1 1 | 10 | | 0.700078 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024654 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.024655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0889 %
Double Excitation Contribution : 2.9111 %
||T1||/||T2|| : 5.7750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.695478 |
| 7 2 | 1 1 | 4 | | 0.695450 |
+-----------------------------------------------------------------------------+
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.039967 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.039968 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.039465 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.039464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034124
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1712984341 31.8726517144
2 1.2099976953 32.9257121801
3 1.9825123594 53.9469055113
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.334878343730310
@@ 8 2 -197.296179082510321
@@ 8 3 -196.523664418464335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4997 %
Double Excitation Contribution (+/-): 0.1645 % / 0.3358 %
||T1||/||T2|| : 14.1020
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 | 12 | | 0.701052 |
| 3 6 | 1 1 | 10 | | 0.701052 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.006717 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.006717 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003857 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004314 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003857 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004314 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005739 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005739 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003531 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.003979 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003531 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.003979 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003599 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003599 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004161 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004161 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004019 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004592 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004019 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.004592 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.011848 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.011848 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008039 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008063 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008039 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008063 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008101 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006614 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004580 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.004008 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004698 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005470 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006614 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008100 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004698 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004008 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006827 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006827 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004044 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003801 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004044 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003801 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006892 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005566 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005797 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004013 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004186 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004802 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007659 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003313 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009455 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006962 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.006134 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009455 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007659 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.006134 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011404 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006962 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005566 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005797 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005488 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006891 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004802 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004013 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004304 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.005633 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004181 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011643 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004987 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004454 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006295 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004335 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003014 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005027 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.005530 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004304 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003852 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003059 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003304 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003079 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003359 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003170 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003489 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.002902 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005103 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.003855 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004304 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.005633 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004181 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011643 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004987 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006295 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004335 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004454 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005529 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004304 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003851 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003014 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005027 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003059 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003079 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003304 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003170 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003489 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003359 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002902 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.003855 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005470 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004580 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005033 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.002974 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.002870 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003313 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006303 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005488 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003014 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004186 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005033 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005224 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.008949 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002871 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011404 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.006620 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005224 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002871 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006303 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006620 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.008949 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.002974 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.002870 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.002829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4418 %
Double Excitation Contribution (+/-): 0.1857 % / 0.3725 %
||T1||/||T2|| : 13.3468
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 | 12 | | -0.702971 |
| 3 6 | 1 1 | 10 | | 0.702971 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.006946 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.006946 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.004024 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004630 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004024 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004630 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005940 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005940 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003685 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004243 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003685 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004243 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003708 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003708 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004374 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004374 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004295 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004848 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.004295 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.004848 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012283 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012283 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008602 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008642 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008602 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008642 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008445 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006868 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004689 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.004229 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.005007 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005811 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006868 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008445 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.005007 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.004229 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007042 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007042 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004311 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.004119 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004311 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.004119 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007115 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005989 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006009 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004313 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004881 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005306 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008372 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003827 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011275 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003041 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007705 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.004559 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011275 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008372 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003041 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004559 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.012273 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007706 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005989 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006009 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005688 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007115 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005306 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004313 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004471 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.005842 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004332 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.012073 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005047 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004401 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.006501 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004401 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.003893 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.005640 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004369 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003893 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003085 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003335 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003399 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003198 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003399 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.004681 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003579 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.003631 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.005734 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004410 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.004350 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003220 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004471 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.005842 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004332 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.012073 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005047 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006501 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004401 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004401 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005640 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004369 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003893 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.003893 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003085 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003335 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003198 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003399 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003399 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.003578 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.004409 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003220 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005811 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.004689 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005112 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003018 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003827 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008159 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005688 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003041 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004881 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005112 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005257 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.009308 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.012273 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.006162 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005257 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.008160 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.006162 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.009308 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003018 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9169 %
Double Excitation Contribution (+/-): 0.3495 % / 0.7336 %
||T1||/||T2|| : 9.5565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700205 |
| 7 2 | 1 1 | 4 | | 0.700217 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.006614 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.006613 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005011 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.010689 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.005010 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.010688 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005872 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005872 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.004734 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.008733 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.004734 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.008732 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.005120 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.005120 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.006720 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.006721 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.009971 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.008639 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.009971 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.008638 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012472 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012472 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.019616 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.020326 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.019616 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.020326 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007274 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007697 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.012464 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.010385 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.012573 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007697 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007273 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.010385 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.012464 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006113 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006112 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.008973 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.011085 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.008973 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.011085 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006289 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005495 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006897 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.010388 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.008333 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.009086 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.009691 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.008038 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009181 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.017004 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.019914 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009180 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.009692 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.019915 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.016099 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.017003 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005495 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006897 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005966 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006289 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.009086 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.010387 |
| 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005266 |
| 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.005439 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005075 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.005713 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004522 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.012327 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005802 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005266 |
| 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.005439 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005074 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.005714 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004522 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.012326 |
| 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | 0.004432 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005802 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.007013 |
| 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.008156 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | -0.004554 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | 0.006386 |
| 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.006786 |
| 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.009766 |
| 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.007613 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.012573 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.006785 |
| 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.008155 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | -0.004554 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | 0.006386 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.009766 |
| 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.007013 |
| 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.007613 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.008037 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005966 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.008334 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.016102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.004163
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -198.5061767778152557
Iter. 1: Coupled cluster CCSD energy : -198.5104250492885853
Iter. 2: Coupled cluster CCSD energy : -198.5137994462960478
Iter. 3: Coupled cluster CCSD energy : -198.5138279472322438
Iter. 4: Coupled cluster CCSD energy : -198.5138594682957773
Iter. 5: Coupled cluster CCSD energy : -198.5138614173694691
Iter. 6: Coupled cluster CCSD energy : -198.5138607549467906
Iter. 7: Coupled cluster CCSD energy : -198.5138607047012442
Iter. 8: Coupled cluster CCSD energy : -198.5138606927769729
Iter. 9: Coupled cluster CCSD energy : -198.5138606905539689
CCSD energy converged to within 0.10D-07 is -198.513860690554
Final 2-norm of the CC vector function: 1.09444162D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.1530809991
Total RSTAR energy: -198.5061767778
Total CCSD energy: -198.5138606906
+--------------------------------------------+
! 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: 2617
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 1.4241459373 38.7529822699
2 1.4995973266 40.8061190133
3 1.5963676321 43.4393729775
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.089714753292611
@@ 1 2 -197.014263363991716
@@ 1 3 -196.917493058449253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9685 %
Double Excitation Contribution : 2.0315 %
||T1||/||T2|| : 6.9444
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 | 32 | | -0.692899 |
| 7 7 | 1 1 | 34 | | 0.692899 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.034422 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.034422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4988 %
Double Excitation Contribution : 7.5012 %
||T1||/||T2|| : 3.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.761302 |
| 6 6 | 1 1 | 32 | | 0.383107 |
| 7 7 | 1 1 | 34 | | 0.383107 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.120668 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.080715 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.120668 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.080715 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.066178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192353
Printed all double excitations greater than 0.054777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5441 %
Double Excitation Contribution : 4.4559 %
||T1||/||T2|| : 4.6306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.222965 |
| 2 2 | 1 1 | 16 | | -0.233130 |
| 3 3 | 1 1 | 18 | | -0.233130 |
| 5 5 | 1 2 | 26 | | 0.520037 |
| 6 6 | 1 1 | 32 | | -0.502755 |
| 7 7 | 1 1 | 34 | | -0.502755 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.071753 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.071753 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.043013 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.043717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195493
Printed all double excitations greater than 0.042218
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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 1.2955638060 35.2540844948
2 1.3718240783 37.3292320640
3 1.4902285079 40.5511804900
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.218296884508106
@@ 1 2 -197.142036612219698
@@ 1 3 -197.023632182622293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6551 %
Double Excitation Contribution (+/-): 0.1372 % / 0.2077 %
||T1||/||T2|| : 16.9993
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 | 16 | | -0.205698 |
| 3 3 | 1 1 | 18 | | -0.205698 |
| 5 5 | 1 2 | 26 | | -0.277215 |
| 6 6 | 1 1 | 32 | | 0.635799 |
| 7 7 | 1 1 | 34 | | 0.635799 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.013833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199655
Printed all double excitations greater than 0.011745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5172 %
Double Excitation Contribution (+/-): 0.1156 % / 0.3672 %
||T1||/||T2|| : 14.3574
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 | 32 | | 0.686125 |
| 7 7 | 1 1 | 34 | | -0.686125 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.019049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0144 %
Double Excitation Contribution (+/-): 0.1905 % / 0.7952 %
||T1||/||T2|| : 10.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.277949 |
| 5 5 | 1 2 | 26 | | 0.892895 |
| 6 6 | 1 1 | 32 | | 0.213236 |
| 7 7 | 1 1 | 34 | | 0.213236 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.026883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019856
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.7648035961 20.8113644982
2 1.3139406662 35.7541442958
3 1.7274399234 47.0060314560
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.749057094471169
@@ 2 2 -197.199920024400029
@@ 2 3 -196.786420767126941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7562 %
Double Excitation Contribution : 2.2438 %
||T1||/||T2|| : 6.6005
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 | 17 | | 0.975178 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.030226 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.046962 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.032056 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.036107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution : 3.1266 %
||T1||/||T2|| : 5.5663
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 | 18 | | 0.966562 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.043210 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035992 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.065932 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.048327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8050 %
Double Excitation Contribution : 2.1950 %
||T1||/||T2|| : 6.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.976518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.032472 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.033748 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.053010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029631
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.7035532558 19.1446579552
2 1.2691463372 34.5352285998
3 1.6945601834 46.1113282168
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.810307434773222
@@ 2 2 -197.244714353370512
@@ 2 3 -196.819300507175939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.1677 % / 0.5057 %
||T1||/||T2|| : 12.1450
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 | 17 | | 0.972801 |
| 5 6 | 2 1 | 18 | | -0.202376 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.021433 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.020649 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0525 %
Double Excitation Contribution (+/-): 0.2100 % / 0.7375 %
||T1||/||T2|| : 10.2247
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 | 18 | | 0.967030 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.020667 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.026246 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.020308 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3871 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4803 %
||T1||/||T2|| : 12.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.962696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.016492 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015657
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.7648035961 20.8113644982
2 1.3139406662 35.7541442958
3 1.7274399234 47.0060314560
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.749057094471169
@@ 3 2 -197.199920024400029
@@ 3 3 -196.786420767126970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7562 %
Double Excitation Contribution : 2.2438 %
||T1||/||T2|| : 6.6005
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 | 18 | | 0.975178 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.032056 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.046962 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.030226 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.036107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution : 3.1266 %
||T1||/||T2|| : 5.5663
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 | 19 | | 0.966562 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.048327 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035992 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.065932 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.043210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8050 %
Double Excitation Contribution : 2.1950 %
||T1||/||T2|| : 6.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.976518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.032472 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.033748 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.053010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.7035532558 19.1446579552
2 1.2691463372 34.5352285998
3 1.6945601834 46.1113282168
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.810307434773222
@@ 3 2 -197.244714353370512
@@ 3 3 -196.819300507175939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.1677 % / 0.5057 %
||T1||/||T2|| : 12.1450
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 | 18 | | 0.972801 |
| 5 7 | 2 1 | 19 | | -0.202376 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.021433 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018717 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.020649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0525 %
Double Excitation Contribution (+/-): 0.2100 % / 0.7375 %
||T1||/||T2|| : 10.2247
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 | 19 | | 0.967030 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.026246 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.020667 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.020308 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3871 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4803 %
||T1||/||T2|| : 12.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.962696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.016492 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015657
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 1.4142388784 38.4833974853
2 1.4241462271 38.7529901557
3 1.6987580602 46.2255582548
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.099621812135581
@@ 4 2 -197.089714463493749
@@ 4 3 -196.815102630392460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.4834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2705 %
Double Excitation Contribution : 1.7295 %
||T1||/||T2|| : 7.5379
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 | 12 | | 0.690753 |
| 7 6 | 1 1 | 10 | | -0.690753 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011255 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005615 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005729 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009893 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009893 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005556 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005556 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006592 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006592 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011255 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009893 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009893 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012665 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011676 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011676 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005615 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005729 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005556 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005556 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006592 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006592 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011676 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012665 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011676 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007501 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007501 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007686 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007501 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007501 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007686 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007686 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007686 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006230 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006230 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006776 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006776 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007687 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009581 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012356 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013901 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006230 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006458 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.017907 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007687 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009581 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012356 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013480 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023640 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006230 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023640 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013480 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007687 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.017907 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023640 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023640 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013901 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006458 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007687 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005291 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005291 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006062 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007402 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007090 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007090 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006843 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006739 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006739 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006062 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007402 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007090 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006739 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006843 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007090 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006739 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007642 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007642 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007642 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007642 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010268 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012710 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008106 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022007 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.012653 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013709 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017295 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012710 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011110 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006883 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013709 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010268 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021029 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012427 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.012653 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013709 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021029 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008106 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011110 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006883 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013709 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012427 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017295 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022007 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008384 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006379 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008096 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008384 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.008324 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007528 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.014441 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.016610 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.008324 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009446 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.014441 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.016610 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008096 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006379 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009446 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.008324 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007528 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.008324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.005260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5821 %
Double Excitation Contribution : 2.4179 %
||T1||/||T2|| : 6.3529
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 | 12 | | 0.691531 |
| 7 6 | 1 1 | 10 | | 0.691531 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.053726 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.034355 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.034355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9164 %
Double Excitation Contribution : 99.0836 %
||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 | 6 | | -0.043874 |
| 3 2 | 1 1 | 4 | | -0.043874 |
| 6 7 | 1 1 | 12 | | 0.051024 |
| 7 6 | 1 1 | 10 | | 0.051024 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.893128 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.270275 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.270275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.019146
Printed all double excitations greater than 0.199081
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 1.3718230696 37.3292046157
2 1.4121058880 38.4253558637
3 1.6573625615 45.0991294365
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.142037620925493
@@ 4 2 -197.101754802546196
@@ 4 3 -196.856498129042734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5172 %
Double Excitation Contribution (+/-): 0.1156 % / 0.3672 %
||T1||/||T2|| : 14.3571
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 | 12 | | 0.686126 |
| 7 6 | 1 1 | 10 | | 0.686126 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005429 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003329 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003313 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003890 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002832 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002883 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003229 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006566 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002818 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004944 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004847 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004449 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002794 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002790 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003327 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005429 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004847 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004449 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004944 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006421 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003913 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003949 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005759 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003329 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003313 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003890 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002832 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002883 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003229 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006566 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002818 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002794 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003327 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002790 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005759 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006421 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003913 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003949 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003679 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003679 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003793 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004005 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003793 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004388 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004022 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003747 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004022 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003747 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004388 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003269 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004880 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002860 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006348 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007009 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003087 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003061 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003354 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008956 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005593 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003810 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003269 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004880 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002860 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006348 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007887 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006034 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011682 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003087 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007372 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007887 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006034 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008956 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005593 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007372 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011682 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007009 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003061 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003354 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003810 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003495 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003596 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003493 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003369 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003495 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003596 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003493 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003369 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003739 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003237 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003739 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004744 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006238 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005268 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003617 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009518 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010519 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003095 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006043 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004185 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007407 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006238 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003178 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005183 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003339 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006765 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004744 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010754 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006149 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003095 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006043 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006765 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010754 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005268 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003617 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003178 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005183 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003339 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004185 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006149 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007407 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009518 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010519 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003657 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003285 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003657 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004235 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.002795 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.006647 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006783 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004371 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002876 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004197 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.006647 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006783 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003285 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004235 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004197 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.002795 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004371 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.002779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2414 %
Double Excitation Contribution (+/-): 0.1374 % / 0.6211 %
||T1||/||T2|| : 11.4379
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 | 12 | | -0.694073 |
| 7 6 | 1 1 | 10 | | 0.694073 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.031253 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.018678 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.018678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9715 %
Double Excitation Contribution (+/-): 0.4963 % / 95.5322 %
||T1||/||T2|| : 0.2034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.073100 |
| 3 2 | 1 1 | 4 | | -0.073100 |
| 6 7 | 1 1 | 12 | | -0.119616 |
| 7 6 | 1 1 | 10 | | 0.119616 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.881506 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.264761 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.264761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.039857
Printed all double excitations greater than 0.195988
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 1.2105801312 32.9415610662
2 1.2707123994 34.5778433203
3 1.3237181588 36.0202034045
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.303280559384007
@@ 5 2 -197.243148291159542
@@ 5 3 -197.190142531766924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1479 %
Double Excitation Contribution : 1.8521 %
||T1||/||T2|| : 7.2796
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 | 33 | | 0.698569 |
| 3 7 | 1 1 | 35 | | -0.698569 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042702 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.042702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6406 %
Double Excitation Contribution : 2.3594 %
||T1||/||T2|| : 6.4330
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 | 33 | | 0.332086 |
| 3 7 | 1 1 | 35 | | 0.332086 |
| 5 1 | 1 3 | 13 | | 0.852633 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.032687 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.062648 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.040408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5716 %
Double Excitation Contribution : 2.4284 %
||T1||/||T2|| : 6.3387
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 | 33 | | 0.604978 |
| 3 7 | 1 1 | 35 | | 0.604978 |
| 5 1 | 1 3 | 13 | | -0.453065 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.034137 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038663 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.038663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031167
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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 1.1140086454 30.3137172624
2 1.1694922130 31.8235019397
3 1.2034898465 32.7486246052
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.399852045182286
@@ 5 2 -197.344368477508169
@@ 5 3 -197.310370844080524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5533 %
Double Excitation Contribution (+/-): 0.1366 % / 0.3101 %
||T1||/||T2|| : 14.9290
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 | 33 | | 0.685132 |
| 3 7 | 1 1 | 35 | | 0.685132 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.014579 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.013367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4546 %
Double Excitation Contribution (+/-): 0.1399 % / 0.4055 %
||T1||/||T2|| : 13.5032
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 | 33 | | -0.700480 |
| 3 7 | 1 1 | 35 | | 0.700480 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.014935 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015760 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.014935 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2978 %
Double Excitation Contribution (+/-): 0.1905 % / 0.5117 %
||T1||/||T2|| : 11.8912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.960807 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016957 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.017513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016760
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 1.1833338703 32.2001525940
2 1.3332398374 36.2793014605
3 1.4119766064 38.4218379326
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.330526820232251
@@ 6 2 -197.180620853118171
@@ 6 3 -197.101884084140721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2160 %
Double Excitation Contribution : 2.7840 %
||T1||/||T2|| : 5.9093
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 | 18 | | 0.961978 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.042799 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.045529 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.049271 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.034065 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3810 %
Double Excitation Contribution : 3.6190 %
||T1||/||T2|| : 5.1606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.934203 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.048275 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.058845 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.067361 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.047766 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.050452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2504 %
Double Excitation Contribution : 2.7496 %
||T1||/||T2|| : 5.9472
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 | 19 | | 0.960795 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.046913 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035121 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.038826 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.041651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033164
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 1.1736747392 31.9373142672
2 1.2730571449 34.6416470909
3 1.3707623811 37.3003418116
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.340185951307802
@@ 6 2 -197.240803545662061
@@ 6 3 -197.143098309493467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3071 %
Double Excitation Contribution (+/-): 0.1390 % / 0.5539 %
||T1||/||T2|| : 11.9716
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 | 18 | | 0.956664 |
| 5 2 | 1 1 | 7 | | 0.276253 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.016826 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.020978 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.017372 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0117 %
Double Excitation Contribution (+/-): 0.2233 % / 0.7649 %
||T1||/||T2|| : 10.0094
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 | 18 | | -0.248862 |
| 1 6 | 2 1 | 19 | | 0.345032 |
| 5 2 | 1 1 | 7 | | 0.873356 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026710 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.036081 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1512 %
Double Excitation Contribution (+/-): 0.2210 % / 0.6279 %
||T1||/||T2|| : 10.8078
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 | 19 | | 0.919167 |
| 5 2 | 1 1 | 7 | | -0.284945 |
| 5 2 | 2 1 | 8 | | 0.203971 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.026541 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.021489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018426
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 1.1833338703 32.2001525940
2 1.3332398374 36.2793014605
3 1.4119766064 38.4218379326
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.330526820232251
@@ 7 2 -197.180620853118171
@@ 7 3 -197.101884084140721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2160 %
Double Excitation Contribution : 2.7840 %
||T1||/||T2|| : 5.9093
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 | 19 | | 0.961978 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.045529 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.042799 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033811 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.034065 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.049271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3810 %
Double Excitation Contribution : 3.6190 %
||T1||/||T2|| : 5.1606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.934203 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.048275 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.058845 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.067361 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.047766 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.050452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2504 %
Double Excitation Contribution : 2.7496 %
||T1||/||T2|| : 5.9472
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 | 20 | | 0.960795 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.046913 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035121 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.038826 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.041651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033164
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 1.1736747392 31.9373142672
2 1.2730571449 34.6416470909
3 1.3707623811 37.3003418116
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.340185951307802
@@ 7 2 -197.240803545662061
@@ 7 3 -197.143098309493467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3071 %
Double Excitation Contribution (+/-): 0.1390 % / 0.5539 %
||T1||/||T2|| : 11.9716
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 | 19 | | 0.956664 |
| 5 3 | 1 1 | 8 | | 0.276253 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.016826 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017511 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.017372 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.020978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0117 %
Double Excitation Contribution (+/-): 0.2233 % / 0.7649 %
||T1||/||T2|| : 10.0094
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 | 19 | | -0.248862 |
| 1 7 | 2 1 | 20 | | 0.345032 |
| 5 3 | 1 1 | 8 | | 0.873356 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026710 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.036081 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1512 %
Double Excitation Contribution (+/-): 0.2210 % / 0.6279 %
||T1||/||T2|| : 10.8078
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 | 20 | | 0.919167 |
| 5 3 | 1 1 | 8 | | -0.284945 |
| 5 3 | 2 1 | 9 | | 0.203971 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.026541 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.021489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018426
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 1.2068309414 32.8395404232
2 1.2105801312 32.9415610673
3 2.0006365879 54.4400908575
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.307029749142913
@@ 8 2 -197.303280559342539
@@ 8 3 -196.513224102667778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2281 %
Double Excitation Contribution : 1.7719 %
||T1||/||T2|| : 7.4457
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 | 12 | | -0.698329 |
| 3 6 | 1 1 | 10 | | 0.698329 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014208 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014208 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.008672 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.008672 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012307 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012307 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008809 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008809 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007536 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007536 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.008800 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.008800 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.011941 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.011941 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.023707 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.023707 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.016287 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.016287 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016612 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.012772 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005326 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.006795 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.012772 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016612 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.006795 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.005326 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013322 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013322 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006064 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006064 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013632 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011127 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008167 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009769 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.006852 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.019584 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.021717 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007831 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.006852 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.011330 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.021717 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.019584 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007831 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.011330 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011127 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013632 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009769 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008167 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006553 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.008144 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.005735 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.006495 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011303 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009790 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.005920 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009790 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011543 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.010893 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011543 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007433 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007846 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007239 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007437 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006496 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007437 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006496 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007254 |
| 5 5 2 7 | 3 1 1 1 | 9 18 | 868 | 0.005379 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007759 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008210 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007759 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008749 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.007653 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.005826 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.007501 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.005839 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008749 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006255 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006595 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006255 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006595 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006553 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.008144 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.006495 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.005735 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011303 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005920 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009790 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009790 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010893 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011543 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011543 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007433 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007437 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006496 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.007846 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007239 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007437 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006496 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007254 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008210 |
| 5 5 3 6 | 1 3 1 1 | 8 19 | 1419 | -0.005379 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007759 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007759 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006255 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.007653 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.007501 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006255 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.005826 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.005839 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006595 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008749 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008749 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006595 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.011824 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008038 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.006852 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006737 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006102 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015345 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007831 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.011824 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017477 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.022725 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006852 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016385 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.017477 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015345 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016385 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.022725 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008038 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.006737 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006102 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.005324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1479 %
Double Excitation Contribution : 1.8521 %
||T1||/||T2|| : 7.2796
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 | 12 | | 0.698569 |
| 3 6 | 1 1 | 10 | | 0.698569 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014164 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.014164 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.008942 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.008942 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012214 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012214 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009106 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009106 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007593 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007593 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.008926 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.008926 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.012142 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.012142 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.023915 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.023915 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.016763 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.016763 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017224 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013119 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.006965 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013119 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017224 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.006965 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013892 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013892 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006163 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006163 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013734 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010877 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008378 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010737 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020655 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.026465 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.005536 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.026465 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.020655 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.005536 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010877 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.013734 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010737 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008378 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006692 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.005757 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006299 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011105 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009684 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005531 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009589 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008494 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010427 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011373 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007260 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008140 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007063 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007401 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006399 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.005559 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007537 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007190 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007434 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008632 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.013192 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.009947 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.012621 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.010081 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006061 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006490 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006692 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.005757 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006299 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011105 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005531 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009589 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009684 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010427 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011373 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008494 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007260 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.008140 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007063 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007401 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006399 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.005559 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007190 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007434 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007537 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006061 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.013192 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.012621 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.009947 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.010081 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006490 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008632 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.011997 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007784 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006806 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006926 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006141 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020785 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007750 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.011997 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017499 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023346 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006806 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.014944 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017499 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020785 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.014944 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.023346 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007784 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006926 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006141 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.005444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3387 %
Double Excitation Contribution : 5.6613 %
||T1||/||T2|| : 4.0821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.685365 |
| 7 2 | 1 1 | 4 | | 0.685345 |
+-----------------------------------------------------------------------------+
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.056049 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.056047 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.081621 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.081621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194256
Printed all double excitations greater than 0.047587
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 1.1694918451 31.8234919265
2 1.2071957477 32.8494673085
3 1.9768053458 53.7916097719
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.344368845488816
@@ 8 2 -197.306664942810329
@@ 8 3 -196.537055344789763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4545 %
Double Excitation Contribution (+/-): 0.1399 % / 0.4055 %
||T1||/||T2|| : 13.5030
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 | 12 | | 0.700481 |
| 3 6 | 1 1 | 10 | | 0.700481 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.006983 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.006983 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003429 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004007 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003429 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004007 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006016 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006016 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003351 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004170 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003351 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004170 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003750 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003750 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004292 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004292 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004432 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.005699 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004432 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.005699 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.011773 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.011773 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007181 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007457 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007181 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007457 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008100 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.005991 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003507 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003513 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003786 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.005991 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008100 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003513 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006690 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006690 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003361 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003361 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006713 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004996 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005442 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003605 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.003855 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004672 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006579 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010130 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006756 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004652 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010130 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006579 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004652 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.009865 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006756 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004996 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005442 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005155 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006713 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004672 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003605 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003752 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003405 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.005979 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.003808 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003826 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010726 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003020 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005502 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004907 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005611 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004633 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003043 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005733 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007744 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004488 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003284 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004123 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003647 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003600 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003730 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003293 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003560 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003651 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004025 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003919 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003022 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003708 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003574 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005210 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004359 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003083 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003298 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003752 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003405 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.005979 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003826 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010726 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003808 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003020 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005502 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005611 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004633 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004907 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007744 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004488 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003284 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004123 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003043 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005733 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003647 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003730 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003293 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003600 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003560 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004025 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003919 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003651 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003022 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003708 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003574 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003083 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004359 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003298 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.003786 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003507 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006198 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003989 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003430 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003555 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003161 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007921 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005155 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003911 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003855 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006198 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005240 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012233 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003430 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.009865 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007876 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005240 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007921 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.007876 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012233 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003989 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003555 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003161 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3668 %
Double Excitation Contribution (+/-): 0.1691 % / 0.4641 %
||T1||/||T2|| : 12.5274
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 | 12 | | -0.702287 |
| 3 6 | 1 1 | 10 | | 0.702287 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007085 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.007085 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003717 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004333 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003717 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004333 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006086 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006086 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003582 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004489 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003582 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004489 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003833 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003833 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004479 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004479 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004490 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006008 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.004490 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.006008 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012050 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012050 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007660 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008039 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007660 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008039 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008493 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006229 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003453 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003726 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003973 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006229 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008493 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003726 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007048 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007048 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003667 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003667 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006860 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005390 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005404 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003865 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004656 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005308 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003460 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007139 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003266 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.012661 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003936 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007370 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003460 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012661 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007139 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003936 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010748 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007370 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005390 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005404 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005307 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006860 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005308 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003865 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003705 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003437 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006211 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.003214 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003821 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010916 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003247 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005700 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004879 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005712 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004879 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004322 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.008440 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004732 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003632 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004322 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003686 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003711 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003827 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003856 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003827 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.007571 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.006868 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.005686 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004980 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.008285 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.006858 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006232 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005325 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003705 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.003437 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.006211 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003821 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010916 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003214 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003247 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005700 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005712 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004879 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004879 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008440 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004732 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003632 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004322 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004322 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003686 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003711 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003856 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003827 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003827 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.006868 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.006858 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004980 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005325 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003973 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003453 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006276 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003898 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003460 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003607 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003186 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003266 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010632 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005307 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003936 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004656 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006276 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005109 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012708 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003460 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010748 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007129 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005109 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010632 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007129 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012708 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003898 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003607 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003186 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4054 %
Double Excitation Contribution (+/-): 0.3018 % / 1.2928 %
||T1||/||T2|| : 7.8556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.698151 |
| 7 2 | 1 1 | 4 | | 0.698152 |
+-----------------------------------------------------------------------------+
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.028729 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.028729 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.032700 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.032700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025256
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -198.5138606905539689
Iter. 1: Coupled cluster CC3 energy : -198.5176344709008731
Iter. 2: Coupled cluster CC3 energy : -198.5175325822968091
Iter. 3: Coupled cluster CC3 energy : -198.5175752097188138
Iter. 4: Coupled cluster CC3 energy : -198.5175769912100634
Iter. 5: Coupled cluster CC3 energy : -198.5175760442198793
Iter. 6: Coupled cluster CC3 energy : -198.5175760857451905
Iter. 7: Coupled cluster CC3 energy : -198.5175760887412650
CC3 energy converged to within 0.10D-07 is -198.517576088741
Final 2-norm of the CC vector function: 6.06663599D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.1530809991
Total RSTAR energy: -198.5138606906
Total CC3 energy: -198.5175760887
+--------------------------------------------+
! 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: 2617
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= 1.596368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4236776913 38.7402406497
2 1.4822686393 40.3345814467
3 1.5547408764 42.3066513334
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.093898397421611
@@ 1 2 -197.035307449428501
@@ 1 3 -196.962835212387063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7927 %
Double Excitation Contribution : 3.2073 %
||T1||/||T2|| : 5.4936
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 | 32 | | -0.688170 |
| 7 7 | 1 1 | 34 | | 0.688170 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.062890 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.056073 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.062890 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.056073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0262 %
Double Excitation Contribution : 20.9738 %
||T1||/||T2|| : 1.9411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.727123 |
| 6 6 | 1 1 | 32 | | 0.334812 |
| 7 7 | 1 1 | 34 | | 0.334812 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.252022 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.147482 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.252022 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.147482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.177793
Printed all double excitations greater than 0.091594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8615 %
Double Excitation Contribution : 96.1385 %
||T1||/||T2|| : 0.2004
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 | 32 | | -0.133122 |
| 7 7 | 1 1 | 34 | | 0.133122 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.598335 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.314915 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.598335 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.314915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.039301
Printed all double excitations greater than 0.196101
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= 1.554741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423690 38.740584
2 1.482562 40.342572
3 1.555976 42.340271
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= 1.555976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423690 38.740583
2 1.482558 40.342462
3 1.555945 42.339421
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.961630946576037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8164 %
Double Excitation Contribution : 3.1836 %
||T1||/||T2|| : 5.5146
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 | 32 | | -0.688255 |
| 7 7 | 1 1 | 34 | | 0.688255 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.062271 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.055772 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.062271 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.055772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2644 %
Double Excitation Contribution : 20.7356 %
||T1||/||T2|| : 1.9552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.727860 |
| 6 6 | 1 1 | 32 | | 0.335633 |
| 7 7 | 1 1 | 34 | | 0.335633 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.250174 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.146712 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.250174 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.146712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.178061
Printed all double excitations greater than 0.091073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8074 %
Double Excitation Contribution : 96.1926 %
||T1||/||T2|| : 0.1989
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 | 32 | | -0.132126 |
| 7 7 | 1 1 | 34 | | 0.132126 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.598173 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.315561 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.598173 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.315561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.039025
Printed all double excitations greater than 0.196156
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= 1.482558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423708 38.741067
2 1.483050 40.355842
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= 1.483050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423708 38.741070
2 1.483048 40.355801
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 -197.034527635130218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8565 %
Double Excitation Contribution : 3.1435 %
||T1||/||T2|| : 5.5508
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 | 32 | | -0.688407 |
| 7 7 | 1 1 | 34 | | 0.688407 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.061213 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.055248 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.061213 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.055248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.035460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6597 %
Double Excitation Contribution : 20.3403 %
||T1||/||T2|| : 1.9790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.729066 |
| 6 6 | 1 1 | 32 | | 0.337009 |
| 7 7 | 1 1 | 34 | | 0.337009 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.247079 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.145419 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.247079 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.145419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.178505
Printed all double excitations greater than 0.090200
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.423708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423723 38.741474
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.093853055636913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8868 %
Double Excitation Contribution : 3.1132 %
||T1||/||T2|| : 5.5787
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 | 32 | | -0.688517 |
| 7 7 | 1 1 | 34 | | 0.688517 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.060411 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.054846 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.060411 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.054846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035288
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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= 1.490229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2968921824 35.2902314541
2 1.3726081462 37.3505676351
3 1.4937183693 40.6461444490
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.220683906345641
@@ 1 2 -197.144967942571839
@@ 1 3 -197.023857719421756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6317 %
Double Excitation Contribution (+/-): 0.1458 % / 0.2225 %
||T1||/||T2|| : 16.4466
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 | 16 | | -0.208286 |
| 3 3 | 1 1 | 18 | | -0.208286 |
| 5 5 | 1 2 | 26 | | -0.273386 |
| 6 6 | 1 1 | 32 | | 0.635789 |
| 7 7 | 1 1 | 34 | | 0.635789 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4829 %
Double Excitation Contribution (+/-): 0.1253 % / 0.3918 %
||T1||/||T2|| : 13.8706
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 | 32 | | 0.685095 |
| 7 7 | 1 1 | 34 | | -0.685095 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.019533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9048 %
Double Excitation Contribution (+/-): 0.2144 % / 0.8808 %
||T1||/||T2|| : 9.5032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.279202 |
| 5 5 | 1 2 | 26 | | 0.892773 |
| 6 6 | 1 1 | 32 | | 0.210276 |
| 7 7 | 1 1 | 34 | | 0.210276 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.028619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020930
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= 1.493718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.296894 35.290284
2 1.372610 37.350617
3 1.493723 40.646278
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 -197.023852801206658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6317 %
Double Excitation Contribution (+/-): 0.1458 % / 0.2225 %
||T1||/||T2|| : 16.4466
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 | 16 | | -0.208286 |
| 3 3 | 1 1 | 18 | | -0.208286 |
| 5 5 | 1 2 | 26 | | -0.273382 |
| 6 6 | 1 1 | 32 | | 0.635789 |
| 7 7 | 1 1 | 34 | | 0.635789 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4829 %
Double Excitation Contribution (+/-): 0.1253 % / 0.3918 %
||T1||/||T2|| : 13.8706
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 | 32 | | 0.685095 |
| 7 7 | 1 1 | 34 | | -0.685095 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.019533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9048 %
Double Excitation Contribution (+/-): 0.2144 % / 0.8808 %
||T1||/||T2|| : 9.5032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.279202 |
| 5 5 | 1 2 | 26 | | 0.892774 |
| 6 6 | 1 1 | 32 | | 0.210274 |
| 7 7 | 1 1 | 34 | | 0.210274 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.028619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020930
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= 1.372610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.296853 35.289174
2 1.372584 37.349909
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.144992160397834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6322 %
Double Excitation Contribution (+/-): 0.1456 % / 0.2222 %
||T1||/||T2|| : 16.4591
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 | 16 | | -0.208250 |
| 3 3 | 1 1 | 18 | | -0.208250 |
| 5 5 | 1 2 | 26 | | -0.273408 |
| 6 6 | 1 1 | 32 | | 0.635798 |
| 7 7 | 1 1 | 34 | | 0.635798 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 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 : 37.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4837 %
Double Excitation Contribution (+/-): 0.1251 % / 0.3912 %
||T1||/||T2|| : 13.8815
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 | 32 | | 0.685109 |
| 7 7 | 1 1 | 34 | | -0.685109 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.019517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014370
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.296853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.296831 35.288556
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 -197.220745496391316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6326 %
Double Excitation Contribution (+/-): 0.1454 % / 0.2220 %
||T1||/||T2|| : 16.4684
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 | 16 | | -0.208222 |
| 3 3 | 1 1 | 18 | | -0.208222 |
| 5 5 | 1 2 | 26 | | -0.273441 |
| 6 6 | 1 1 | 32 | | 0.635801 |
| 7 7 | 1 1 | 34 | | 0.635801 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 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: 2254
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= 1.727440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7686834349 20.9169402820
2 1.3136932416 35.7474115310
3 1.7275487229 47.0089920390
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.748892653875146
@@ 2 2 -197.203882847150169
@@ 2 3 -196.790027365886260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5278 %
Double Excitation Contribution : 2.4722 %
||T1||/||T2|| : 6.2810
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 | 17 | | 0.973112 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.031927 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.051511 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.034202 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3958 %
Double Excitation Contribution : 3.6042 %
||T1||/||T2|| : 5.1716
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 | 18 | | 0.962545 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049754 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.039960 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.074382 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6049 %
Double Excitation Contribution : 2.3951 %
||T1||/||T2|| : 6.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.975512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033817 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.034841 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030952
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= 1.727549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768684 20.916944
2 1.313693 35.747412
3 1.727549 47.008993
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 -196.790027338047679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5278 %
Double Excitation Contribution : 2.4722 %
||T1||/||T2|| : 6.2810
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 | 17 | | 0.973112 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.031927 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.051511 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.034202 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3958 %
Double Excitation Contribution : 3.6042 %
||T1||/||T2|| : 5.1716
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 | 18 | | 0.962545 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049754 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.039960 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.074382 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6049 %
Double Excitation Contribution : 2.3951 %
||T1||/||T2|| : 6.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.975512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033817 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.034841 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030952
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= 1.313693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768268 20.905641
2 1.313756 35.749118
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 -197.203820125807312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5478 %
Double Excitation Contribution : 2.4522 %
||T1||/||T2|| : 6.3072
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 | 17 | | 0.973313 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.031783 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.051112 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.033958 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4380 %
Double Excitation Contribution : 3.5620 %
||T1||/||T2|| : 5.2033
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 | 18 | | 0.962942 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049113 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.039598 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.073594 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.054509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196406
Printed all double excitations greater than 0.037746
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767851 20.894285
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767851 20.894276
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 -197.749725558554644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5697 %
Double Excitation Contribution : 2.4303 %
||T1||/||T2|| : 6.3361
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 | 17 | | 0.973525 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.031624 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.050657 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.033701 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031179
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.694560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7073583288 19.2481992593
2 1.2690875109 34.5336278556
3 1.6947223081 46.1157398551
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.810217759932215
@@ 2 2 -197.248488577824503
@@ 2 3 -196.822853780633494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2621 %
Double Excitation Contribution (+/-): 0.1833 % / 0.5546 %
||T1||/||T2|| : 11.5985
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 | 17 | | 0.971135 |
| 5 6 | 2 1 | 18 | | -0.208365 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.023050 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021841 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9125 %
Double Excitation Contribution (+/-): 0.2374 % / 0.8501 %
||T1||/||T2|| : 9.5370
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 | 18 | | 0.963876 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.024182 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.022011 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021423 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.029891 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.021158 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.021664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3271 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5270 %
||T1||/||T2|| : 12.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.962385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017280 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.024100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016406
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= 1.694722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707359 19.248206
2 1.269088 34.533631
3 1.694722 46.115742
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 -196.822853706123169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2621 %
Double Excitation Contribution (+/-): 0.1833 % / 0.5546 %
||T1||/||T2|| : 11.5985
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 | 17 | | 0.971135 |
| 5 6 | 2 1 | 18 | | -0.208366 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.023050 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021841 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9125 %
Double Excitation Contribution (+/-): 0.2374 % / 0.8501 %
||T1||/||T2|| : 9.5370
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 | 18 | | 0.963876 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.024182 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.022011 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021423 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.029891 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.021158 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.021664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3271 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5270 %
||T1||/||T2|| : 12.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.962385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017280 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.024100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016406
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= 1.269088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706962 19.237407
2 1.269108 34.534190
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.248467919276067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2678 %
Double Excitation Contribution (+/-): 0.1819 % / 0.5503 %
||T1||/||T2|| : 11.6433
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 | 17 | | 0.971313 |
| 5 6 | 2 1 | 18 | | -0.207695 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.022897 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021738 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2350 % / 0.8402 %
||T1||/||T2|| : 9.5921
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 | 18 | | 0.964218 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.023859 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.021730 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021133 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.029544 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.021096 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.021582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706566 19.226633
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706565 19.226622
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 -197.811010718078506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2740 %
Double Excitation Contribution (+/-): 0.1805 % / 0.5455 %
||T1||/||T2|| : 11.6936
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 | 17 | | 0.971500 |
| 5 6 | 2 1 | 18 | | -0.206998 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.022710 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021615 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017041
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.727440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7686834349 20.9169402820
2 1.3136932416 35.7474115310
3 1.7275487229 47.0089920390
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.748892653875146
@@ 3 2 -197.203882847150169
@@ 3 3 -196.790027365886260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5278 %
Double Excitation Contribution : 2.4722 %
||T1||/||T2|| : 6.2810
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 | 18 | | 0.973112 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.034202 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.051511 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.031927 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3958 %
Double Excitation Contribution : 3.6042 %
||T1||/||T2|| : 5.1716
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 | 19 | | 0.962545 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055180 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.039960 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.074382 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6049 %
Double Excitation Contribution : 2.3951 %
||T1||/||T2|| : 6.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.975512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033817 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.034841 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030952
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= 1.727549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768684 20.916944
2 1.313693 35.747412
3 1.727549 47.008993
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 -196.790027338047707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5278 %
Double Excitation Contribution : 2.4722 %
||T1||/||T2|| : 6.2810
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 | 18 | | 0.973112 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.034202 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.051511 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.031927 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3958 %
Double Excitation Contribution : 3.6042 %
||T1||/||T2|| : 5.1716
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 | 19 | | 0.962545 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055180 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.039960 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.074382 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6049 %
Double Excitation Contribution : 2.3951 %
||T1||/||T2|| : 6.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.975512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033817 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.034841 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030952
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= 1.313693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768268 20.905641
2 1.313756 35.749118
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 -197.203820125807312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5478 %
Double Excitation Contribution : 2.4522 %
||T1||/||T2|| : 6.3072
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 | 18 | | 0.973313 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.033958 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.051112 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.031783 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4380 %
Double Excitation Contribution : 3.5620 %
||T1||/||T2|| : 5.2033
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 | 19 | | 0.962942 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.054509 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.039598 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.073594 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196406
Printed all double excitations greater than 0.037746
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767851 20.894285
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767851 20.894276
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 -197.749725558554644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5697 %
Double Excitation Contribution : 2.4303 %
||T1||/||T2|| : 6.3361
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 | 18 | | 0.973525 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.033701 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.050657 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | 0.031624 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031179
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.694560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7073583288 19.2481992593
2 1.2690875109 34.5336278556
3 1.6947223081 46.1157398551
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.810217759932215
@@ 3 2 -197.248488577824503
@@ 3 3 -196.822853780633523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2621 %
Double Excitation Contribution (+/-): 0.1833 % / 0.5546 %
||T1||/||T2|| : 11.5985
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 | 18 | | 0.971135 |
| 5 7 | 2 1 | 19 | | -0.208365 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.023050 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019550 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9125 %
Double Excitation Contribution (+/-): 0.2374 % / 0.8501 %
||T1||/||T2|| : 9.5370
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 | 19 | | 0.963876 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.029891 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.022011 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.024182 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021423 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.021158 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.021664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3271 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5270 %
||T1||/||T2|| : 12.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.962385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017280 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.024100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016406
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= 1.694722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707359 19.248206
2 1.269088 34.533631
3 1.694722 46.115742
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 -196.822853706123169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2621 %
Double Excitation Contribution (+/-): 0.1833 % / 0.5546 %
||T1||/||T2|| : 11.5985
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 | 18 | | 0.971135 |
| 5 7 | 2 1 | 19 | | -0.208366 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.023050 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019550 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9125 %
Double Excitation Contribution (+/-): 0.2374 % / 0.8501 %
||T1||/||T2|| : 9.5370
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 | 19 | | 0.963876 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.029891 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.022011 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.024182 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021423 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.021158 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.021664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3271 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5270 %
||T1||/||T2|| : 12.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.962385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017280 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.024100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016406
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= 1.269088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706962 19.237407
2 1.269108 34.534190
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.248467919276067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2678 %
Double Excitation Contribution (+/-): 0.1819 % / 0.5503 %
||T1||/||T2|| : 11.6433
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 | 18 | | 0.971313 |
| 5 7 | 2 1 | 19 | | -0.207695 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.022897 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019495 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2350 % / 0.8402 %
||T1||/||T2|| : 9.5921
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 | 19 | | 0.964218 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.029544 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.021730 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.023859 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021133 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.021096 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.021582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706566 19.226633
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706565 19.226622
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 -197.811010718078506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2740 %
Double Excitation Contribution (+/-): 0.1805 % / 0.5455 %
||T1||/||T2|| : 11.6936
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 | 18 | | 0.971500 |
| 5 7 | 2 1 | 19 | | -0.206998 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.022710 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019434 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017041
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.698758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4152320184 38.5104221981
2 1.4236470248 38.7394061702
3 1.5515922504 42.2209728628
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.102344070372993
@@ 4 2 -197.093929063978209
@@ 4 3 -196.965983838343817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1485 %
Double Excitation Contribution : 1.8515 %
||T1||/||T2|| : 7.2808
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 | 12 | | 0.689550 |
| 7 6 | 1 1 | 10 | | -0.689550 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011419 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005815 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005817 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010025 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010025 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005742 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005742 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006666 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006666 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011419 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010025 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010025 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013486 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011824 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011824 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005815 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005817 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005742 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005742 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006666 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006666 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011824 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013486 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011824 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007743 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005518 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007743 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007772 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005518 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007743 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007743 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007772 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007772 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007772 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006359 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006359 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006494 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006494 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007830 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009482 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012715 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014351 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006359 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006475 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018208 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007830 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009482 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012715 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013644 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024323 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006359 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024323 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013644 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007830 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018208 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024323 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024323 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014351 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006475 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007830 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006255 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007552 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007205 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007205 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007130 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006855 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006855 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006255 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007552 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007205 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006855 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007130 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007205 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006855 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007880 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007880 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007880 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007880 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010508 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013078 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008827 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022803 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013130 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014030 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.018021 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013078 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011396 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006916 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014030 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010508 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021883 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012688 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.013130 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014030 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021883 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008827 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011396 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006916 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014030 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012688 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.018021 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022803 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005802 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008562 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007415 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008803 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008562 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010383 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007723 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.016040 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017769 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010383 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009716 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.016040 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017769 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008803 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007415 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009716 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010383 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007723 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005802 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010383 |
+=============================================================================+
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 : 38.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6574 %
Double Excitation Contribution : 4.3426 %
||T1||/||T2|| : 4.6934
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 | 12 | | 0.684116 |
| 7 6 | 1 1 | 10 | | 0.684116 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.128394 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.056573 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.056573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3131 %
Double Excitation Contribution : 97.6869 %
||T1||/||T2|| : 0.1539
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 | 12 | | 0.103169 |
| 7 6 | 1 1 | 10 | | 0.103169 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.909701 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.237949 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.237949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.030418
Printed all double excitations greater than 0.197673
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= 1.551592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.415192 38.509341
2 1.423690 38.740585
3 1.556070 42.342812
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= 1.556070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.415194 38.509391
2 1.423690 38.740570
3 1.555938 42.339232
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= 1.555938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.415194 38.509390
2 1.423690 38.740571
3 1.555942 42.339338
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 -196.961634008096752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1523 %
Double Excitation Contribution : 1.8477 %
||T1||/||T2|| : 7.2885
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 | 12 | | 0.689578 |
| 7 6 | 1 1 | 10 | | -0.689578 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011416 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005811 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005816 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010022 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010022 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005738 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005738 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006665 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006665 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011416 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010022 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010022 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013464 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011821 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011821 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005811 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005816 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005738 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005738 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006665 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006665 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011821 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013464 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011821 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007739 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005506 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007739 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007770 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005506 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007739 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007739 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007770 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007770 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007770 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006357 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006357 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006502 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006502 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007827 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009478 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012700 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014337 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006357 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006475 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018185 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007827 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009478 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012700 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013625 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024292 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006357 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024292 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013625 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007827 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018185 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024292 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024292 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014337 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006475 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007827 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006250 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007549 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007203 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007203 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007123 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006853 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006853 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006250 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007549 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007203 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006853 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007123 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007203 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006853 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007875 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007875 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007875 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007875 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010505 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013067 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008808 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022784 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013118 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014017 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017992 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013067 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011392 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006916 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014017 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010505 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021851 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012684 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.013118 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014017 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021851 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008808 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011392 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006916 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014017 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012684 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017992 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022784 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005784 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008561 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007386 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008784 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008561 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010324 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007721 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.015997 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017740 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010324 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009712 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.015997 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017740 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008784 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007386 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009712 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010324 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007721 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005784 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010324 |
+=============================================================================+
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 : 38.7406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8011 %
Double Excitation Contribution : 4.1989 %
||T1||/||T2|| : 4.7766
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 | 12 | | 0.684638 |
| 7 6 | 1 1 | 10 | | 0.684638 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.123897 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.055477 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.055477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1990 %
Double Excitation Contribution : 97.8010 %
||T1||/||T2|| : 0.1499
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 | 12 | | 0.100412 |
| 7 6 | 1 1 | 10 | | 0.100412 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.909167 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.239807 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.239807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.029658
Printed all double excitations greater than 0.197789
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= 1.423690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.415161 38.508483
2 1.423723 38.741461
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 -197.093853560807531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1555 %
Double Excitation Contribution : 1.8445 %
||T1||/||T2|| : 7.2950
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 | 12 | | 0.689603 |
| 7 6 | 1 1 | 10 | | -0.689603 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011413 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005808 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005815 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010020 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010020 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005736 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005736 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006664 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006664 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011413 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010020 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010020 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013444 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011819 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011819 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005808 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005815 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005736 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005736 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006664 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006664 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011819 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013444 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011819 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007735 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005496 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007735 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007769 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005496 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007735 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007735 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007769 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007769 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007769 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006355 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006355 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006509 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006509 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007825 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009476 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012688 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014324 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006355 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006474 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018168 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007825 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009476 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012688 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013612 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024265 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006355 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024265 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013612 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007825 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018168 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024265 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024265 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014324 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006474 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007825 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006246 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007547 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007202 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007202 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007117 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006851 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006851 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006246 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007547 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007202 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006851 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007117 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007202 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006851 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007871 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007871 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007871 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007871 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010501 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013058 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008794 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022768 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013109 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014008 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017969 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013058 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011389 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006916 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014008 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010501 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021825 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012679 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.013109 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014008 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021825 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008794 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011389 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006916 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014008 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012679 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017969 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022768 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005771 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008560 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007363 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008770 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008560 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010273 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007718 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.015956 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017719 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010273 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009708 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.015956 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017719 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008770 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007363 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009708 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010273 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007718 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005771 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
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 : 38.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9153 %
Double Excitation Contribution : 4.0847 %
||T1||/||T2|| : 4.8458
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 | 12 | | 0.685058 |
| 7 6 | 1 1 | 10 | | 0.685058 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.120223 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.054572 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.054572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040421
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.415161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.415157 38.508394
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 -197.102418591622751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1555 %
Double Excitation Contribution : 1.8445 %
||T1||/||T2|| : 7.2950
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 | 12 | | 0.689603 |
| 7 6 | 1 1 | 10 | | -0.689603 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011413 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005808 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005815 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010020 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010020 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005736 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005736 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006664 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006664 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011413 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010020 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010020 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013444 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011819 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011819 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005808 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005815 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005736 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005736 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006664 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006664 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011819 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013444 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011819 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007735 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005496 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007735 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007769 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005496 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007735 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007735 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007769 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007769 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007769 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006355 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006355 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006509 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006509 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007825 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009476 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012688 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014324 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006355 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006474 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018168 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007825 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.009476 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012688 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013612 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024265 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006355 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024265 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013612 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007825 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018168 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024265 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024265 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014324 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006474 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007825 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.006246 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007547 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007202 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007202 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007117 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006851 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006851 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006246 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007547 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007202 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006851 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007117 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007202 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006851 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007871 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007871 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007871 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007871 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010501 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013058 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.008794 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.022768 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.013109 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014008 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.017969 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013058 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011389 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006916 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014008 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010501 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021825 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012679 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.013109 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014008 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021825 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.008794 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011389 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006916 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014008 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012679 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.017969 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.022768 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005771 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008560 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007363 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.008770 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008560 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010273 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007718 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.015956 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.017719 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010273 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009708 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.015956 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017719 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.008770 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007363 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009708 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010273 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.007718 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005771 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
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: 3975
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= 1.657363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3726492569 37.3516863145
2 1.4109160390 38.3929784255
3 1.5052126945 40.9589209479
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.144926831860943
@@ 4 2 -197.106660049729868
@@ 4 3 -197.012363394235706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4817 %
Double Excitation Contribution (+/-): 0.1256 % / 0.3927 %
||T1||/||T2|| : 13.8544
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 | 12 | | 0.685067 |
| 7 6 | 1 1 | 10 | | 0.685067 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005515 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003556 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003496 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004429 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002924 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002924 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003321 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007029 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002882 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005007 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005017 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004516 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002895 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003378 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005515 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005017 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004516 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005007 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006913 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004133 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003990 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005826 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003556 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003496 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004429 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002924 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002924 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003321 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007029 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002882 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002895 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003378 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005826 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006913 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004133 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003990 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003806 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003806 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003851 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004076 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003851 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004508 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004295 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004112 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004295 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004112 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004508 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003156 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004861 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002896 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006521 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007242 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003147 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003213 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003362 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009118 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005673 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003872 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003156 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004861 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002896 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006521 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008372 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006103 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012043 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003147 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007520 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008372 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006103 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009118 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005673 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007520 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012043 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007242 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003213 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003362 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003872 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003610 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003669 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003545 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003420 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003610 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003669 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003545 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003420 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003866 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003329 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003866 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004850 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006392 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005712 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003931 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009911 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010879 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003221 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006250 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004299 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007716 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006392 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003248 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005308 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003350 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006903 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004850 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011196 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006272 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003221 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006250 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006903 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011196 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005712 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003931 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003248 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005308 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003350 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004299 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006272 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007716 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009911 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010879 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003738 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003609 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003738 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004731 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.007319 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007255 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005362 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002923 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004320 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007319 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007255 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003609 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004731 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004320 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005362 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002923 |
+=============================================================================+
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 : 38.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2535 %
Double Excitation Contribution (+/-): 0.1525 % / 1.5939 %
||T1||/||T2|| : 7.5006
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 | 12 | | -0.690063 |
| 7 6 | 1 1 | 10 | | 0.690063 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.091143 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.035645 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.035645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2081 %
Double Excitation Contribution (+/-): 0.4354 % / 84.3565 %
||T1||/||T2|| : 0.4235
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 | 12 | | -0.266030 |
| 7 6 | 1 1 | 10 | | 0.266030 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.850216 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.217951 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.217951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.077995
Printed all double excitations greater than 0.184165
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= 1.505213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372615 37.350744
2 1.411039 38.396321
3 1.510009 41.089435
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= 1.510009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372617 37.350812
2 1.411037 38.396270
3 1.509863 41.085472
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= 1.509863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372617 37.350810
2 1.411037 38.396271
3 1.509868 41.085593
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 -197.007708294204548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4828 %
Double Excitation Contribution (+/-): 0.1253 % / 0.3919 %
||T1||/||T2|| : 13.8692
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 | 12 | | 0.685087 |
| 7 6 | 1 1 | 10 | | 0.685087 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005513 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003549 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003494 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004417 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002922 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002921 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003321 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007016 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002881 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005006 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005010 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004514 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002893 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003377 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005513 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005010 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004514 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005006 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006904 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004130 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003989 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005825 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003549 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003494 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004417 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002922 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002921 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003321 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007016 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002881 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002893 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003377 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005825 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006904 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004130 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003989 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003804 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003804 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003850 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004075 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003850 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004505 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004288 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004098 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004288 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004098 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004505 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003155 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004858 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002892 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006514 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007237 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003146 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003207 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003362 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009108 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005670 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003871 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003155 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004858 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002892 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006514 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008353 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006093 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012031 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003146 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007511 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008353 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006093 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009108 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005670 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007511 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012031 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007237 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003207 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003362 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003871 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003607 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003667 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003544 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003419 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003607 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003667 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003544 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003419 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003864 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003326 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003864 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004847 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006385 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005703 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003925 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009899 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010868 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003217 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006243 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004293 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007704 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006385 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003246 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005305 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003349 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006897 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004847 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011182 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006269 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003217 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006243 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006897 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011182 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005703 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003925 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003246 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005305 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003349 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004293 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006269 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007704 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009899 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010868 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003735 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003599 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003735 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004719 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.007305 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007241 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005340 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002920 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004315 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007305 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007241 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003599 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004719 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004315 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005340 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002920 |
+=============================================================================+
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 : 38.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3546 %
Double Excitation Contribution (+/-): 0.1520 % / 1.4935 %
||T1||/||T2|| : 7.7314
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 | 12 | | -0.690419 |
| 7 6 | 1 1 | 10 | | 0.690419 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.086544 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.034538 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.034538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1878 %
Double Excitation Contribution (+/-): 0.4387 % / 85.3734 %
||T1||/||T2|| : 0.4066
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 | 12 | | -0.256583 |
| 7 6 | 1 1 | 10 | | 0.256583 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.854267 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.221099 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.221099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.075333
Printed all double excitations greater than 0.185270
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= 1.411037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372595 37.350208
2 1.411103 38.398056
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.106473451845147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4836 %
Double Excitation Contribution (+/-): 0.1251 % / 0.3913 %
||T1||/||T2|| : 13.8792
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 | 12 | | 0.685101 |
| 7 6 | 1 1 | 10 | | 0.685101 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005512 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003545 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003491 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004404 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002921 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002922 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003319 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007008 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002880 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005005 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005007 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004513 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002892 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003377 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005512 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005007 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004513 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005005 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006895 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004127 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003988 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005824 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003545 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003491 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004404 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002921 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002922 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003319 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007008 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002880 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002892 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003377 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005824 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006895 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004127 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003988 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003802 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003802 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003849 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004074 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003849 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004504 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004283 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004089 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004283 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004089 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004504 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003155 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004856 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002889 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006509 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007231 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003145 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003202 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003362 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009100 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005670 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003870 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003155 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004856 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002889 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006509 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008340 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006088 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012020 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003145 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007503 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008340 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006088 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009100 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005670 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007503 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012020 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007231 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003202 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003362 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003870 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003605 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003666 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003543 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003418 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003605 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003666 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003543 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003418 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003862 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003325 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003862 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004846 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006382 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005695 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003920 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009893 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010862 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003215 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006240 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004290 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007695 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006382 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003246 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005305 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003350 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006893 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004846 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011171 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006268 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003215 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006240 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006893 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011171 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005695 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003920 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003246 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005305 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003350 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004290 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006268 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007695 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009893 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010862 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003735 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003593 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003735 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004710 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.007290 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007234 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005318 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002920 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004314 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007290 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007234 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003593 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004710 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004314 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005318 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002920 |
+=============================================================================+
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 : 38.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4114 %
Double Excitation Contribution (+/-): 0.1517 % / 1.4369 %
||T1||/||T2|| : 7.8708
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 | 12 | | -0.690625 |
| 7 6 | 1 1 | 10 | | 0.690625 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.083855 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.033883 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.033883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025208
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.372595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372576 37.349690
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 -197.145000206774938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4836 %
Double Excitation Contribution (+/-): 0.1251 % / 0.3913 %
||T1||/||T2|| : 13.8792
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 | 12 | | 0.685101 |
| 7 6 | 1 1 | 10 | | 0.685101 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005512 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.003545 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | -0.003491 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004404 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002921 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002922 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003319 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.007008 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002880 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005005 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005007 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004513 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002892 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003377 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005512 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005007 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004513 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005005 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006895 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004127 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003988 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005824 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003545 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | 0.003491 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004404 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002921 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.002922 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003319 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007008 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002880 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002892 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003377 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005824 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006895 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004127 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003988 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003802 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003802 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003849 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004074 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003849 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004504 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004283 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004089 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004283 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004089 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004504 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003155 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004856 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002889 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006509 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007231 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003145 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003202 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003362 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009100 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005670 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003870 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003155 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004856 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002889 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006509 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008340 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006088 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012020 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003145 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007503 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008340 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006088 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009100 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005670 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007503 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012020 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007231 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003202 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003362 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003870 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003605 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003666 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003543 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003418 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003605 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003666 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003543 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003418 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003862 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003325 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003862 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004846 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006382 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.005695 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003920 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009893 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010862 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003215 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006240 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004290 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007695 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006382 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003246 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005305 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003350 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006893 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004846 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011171 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006268 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003215 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006240 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006893 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011171 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.005695 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003920 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003246 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005305 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003350 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004290 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006268 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007695 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009893 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010862 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003735 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003593 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003735 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004710 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.007290 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007234 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005318 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.002920 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004314 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007290 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.007234 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003593 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004710 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004314 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005318 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.002920 |
+=============================================================================+
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: 2523
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= 1.323718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2113829718 32.9634074717
2 1.2737907292 34.6616089343
3 1.3246744219 36.0462246463
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.306193116918479
@@ 5 2 -197.243785359580329
@@ 5 3 -197.192901666881482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9978 %
Double Excitation Contribution : 2.0022 %
||T1||/||T2|| : 6.9961
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 | 33 | | 0.697857 |
| 3 7 | 1 1 | 35 | | -0.697857 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044107 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4076 %
Double Excitation Contribution : 2.5924 %
||T1||/||T2|| : 6.1298
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 | 33 | | 0.337412 |
| 3 7 | 1 1 | 35 | | 0.337412 |
| 5 1 | 1 3 | 13 | | 0.846237 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.034615 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.065851 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2855 %
Double Excitation Contribution : 2.7145 %
||T1||/||T2|| : 5.9866
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 | 33 | | 0.592457 |
| 3 7 | 1 1 | 35 | | 0.592457 |
| 5 1 | 1 3 | 13 | | -0.485002 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.038671 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039752 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032951
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= 1.324674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.211383 32.963417
2 1.273792 34.661633
3 1.324675 36.046240
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 -197.192901108512530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9978 %
Double Excitation Contribution : 2.0022 %
||T1||/||T2|| : 6.9961
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 | 33 | | 0.697857 |
| 3 7 | 1 1 | 35 | | -0.697857 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044107 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4076 %
Double Excitation Contribution : 2.5924 %
||T1||/||T2|| : 6.1298
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 | 33 | | 0.337414 |
| 3 7 | 1 1 | 35 | | 0.337414 |
| 5 1 | 1 3 | 13 | | 0.846235 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.034615 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.065851 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2855 %
Double Excitation Contribution : 2.7145 %
||T1||/||T2|| : 5.9866
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 | 33 | | 0.592454 |
| 3 7 | 1 1 | 35 | | 0.592454 |
| 5 1 | 1 3 | 13 | | -0.485011 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.038671 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039752 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032951
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= 1.273792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.211375 32.963179
2 1.273756 34.660665
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.243820043134519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9991 %
Double Excitation Contribution : 2.0009 %
||T1||/||T2|| : 6.9985
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 | 33 | | 0.697864 |
| 3 7 | 1 1 | 35 | | -0.697864 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044089 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4098 %
Double Excitation Contribution : 2.5902 %
||T1||/||T2|| : 6.1324
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 | 33 | | 0.337414 |
| 3 7 | 1 1 | 35 | | 0.337414 |
| 5 1 | 1 3 | 13 | | 0.846253 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.034599 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.065824 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032188
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.211375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.211364 32.962900
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 -197.306211765196196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0010 %
Double Excitation Contribution : 1.9990 %
||T1||/||T2|| : 7.0018
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 | 33 | | 0.697872 |
| 3 7 | 1 1 | 35 | | -0.697872 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044065 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028277
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 1.203490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1150538383 30.3421584096
2 1.1702200543 31.8433075066
3 1.2067121638 32.8363083208
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.402522250409220
@@ 5 2 -197.347356034484619
@@ 5 3 -197.310863924910507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5174 %
Double Excitation Contribution (+/-): 0.1459 % / 0.3367 %
||T1||/||T2|| : 14.3595
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 | 33 | | 0.684827 |
| 3 7 | 1 1 | 35 | | 0.684827 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015367 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4105 %
Double Excitation Contribution (+/-): 0.1529 % / 0.4366 %
||T1||/||T2|| : 12.9862
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 | 33 | | -0.700074 |
| 3 7 | 1 1 | 35 | | 0.700074 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015445 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016645 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015445 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2315 %
Double Excitation Contribution (+/-): 0.2093 % / 0.5591 %
||T1||/||T2|| : 11.3635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.959656 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018593 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.018266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017532
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= 1.206712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.115056 30.342205
2 1.170222 31.843352
3 1.206716 32.836412
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 -197.310860110875808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5174 %
Double Excitation Contribution (+/-): 0.1459 % / 0.3367 %
||T1||/||T2|| : 14.3595
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 | 33 | | 0.684827 |
| 3 7 | 1 1 | 35 | | 0.684827 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015367 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4105 %
Double Excitation Contribution (+/-): 0.1529 % / 0.4366 %
||T1||/||T2|| : 12.9862
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 | 33 | | -0.700074 |
| 3 7 | 1 1 | 35 | | 0.700074 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015445 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016645 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015445 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2315 %
Double Excitation Contribution (+/-): 0.2093 % / 0.5591 %
||T1||/||T2|| : 11.3635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.959656 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018593 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.018266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017532
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= 1.170222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.115036 30.341685
2 1.170203 31.842850
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.347372840417961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5174 %
Double Excitation Contribution (+/-): 0.1459 % / 0.3367 %
||T1||/||T2|| : 14.3595
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 | 33 | | 0.684827 |
| 3 7 | 1 1 | 35 | | 0.684827 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015367 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4105 %
Double Excitation Contribution (+/-): 0.1529 % / 0.4366 %
||T1||/||T2|| : 12.9862
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 | 33 | | -0.700074 |
| 3 7 | 1 1 | 35 | | 0.700074 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015445 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016645 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015445 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015356
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.115036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.115032 30.341569
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.402543905991820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5179 %
Double Excitation Contribution (+/-): 0.1458 % / 0.3363 %
||T1||/||T2|| : 14.3674
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 | 33 | | 0.684833 |
| 3 7 | 1 1 | 35 | | 0.684833 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015354 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013887
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.411977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1858094791 32.2675173359
2 1.3368842038 36.3784697148
3 1.4132113988 38.4554383424
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.331766609630023
@@ 6 2 -197.180691884904377
@@ 6 3 -197.104364689951666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8860 %
Double Excitation Contribution : 3.1140 %
||T1||/||T2|| : 5.5779
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 | 18 | | 0.960106 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045026 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.052231 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.050793 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.035566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7735 %
Double Excitation Contribution : 4.2265 %
||T1||/||T2|| : 4.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.929987 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.051608 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.043299 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.063348 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.077232 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055350 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.055279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8292 %
Double Excitation Contribution : 3.1708 %
||T1||/||T2|| : 5.5261
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 | 19 | | 0.957973 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.057168 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.037336 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.040895 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.040556 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035614
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= 1.413211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185810 32.267541
2 1.336886 36.378506
3 1.413212 38.455456
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 -197.104364043378183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8860 %
Double Excitation Contribution : 3.1140 %
||T1||/||T2|| : 5.5779
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 | 18 | | 0.960106 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045026 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.052232 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.050793 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.035566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7735 %
Double Excitation Contribution : 4.2265 %
||T1||/||T2|| : 4.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.929987 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.051607 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.043299 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.063348 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.077232 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055350 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.055279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8292 %
Double Excitation Contribution : 3.1708 %
||T1||/||T2|| : 5.5261
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 | 19 | | 0.957973 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.057168 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.037336 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.040895 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.040556 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035614
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= 1.336886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185766 32.266344
2 1.336825 36.376859
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 -197.180751090361071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8913 %
Double Excitation Contribution : 3.1087 %
||T1||/||T2|| : 5.5828
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 | 18 | | 0.960136 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.044988 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.052132 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.050760 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.035534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7828 %
Double Excitation Contribution : 4.2172 %
||T1||/||T2|| : 4.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.930057 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.051564 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.043210 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.063305 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.077064 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055210 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.055208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195737
Printed all double excitations greater than 0.041072
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.185766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185685 32.264143
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 -197.331890609953064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9016 %
Double Excitation Contribution : 3.0984 %
||T1||/||T2|| : 5.5924
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 | 18 | | 0.960187 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.044920 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.051922 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.050704 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.035477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035205
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.370762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1766374679 32.0179342150
2 1.2762879567 34.7295619531
3 1.3721656403 37.3385264373
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.340938620837363
@@ 6 2 -197.241288132011931
@@ 6 3 -197.145410448462400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2381 %
Double Excitation Contribution (+/-): 0.1518 % / 0.6102 %
||T1||/||T2|| : 11.4124
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 | 18 | | 0.957027 |
| 5 2 | 1 1 | 7 | | 0.273666 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.021908 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018074 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8489 %
Double Excitation Contribution (+/-): 0.2531 % / 0.8981 %
||T1||/||T2|| : 9.2667
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 | 18 | | -0.242674 |
| 1 6 | 2 1 | 19 | | 0.346908 |
| 5 2 | 1 1 | 7 | | 0.872435 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029019 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.041497 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024134 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.023023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.2460 % / 0.7353 %
||T1||/||T2|| : 10.0452
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 | 19 | | 0.916321 |
| 5 2 | 1 1 | 7 | | -0.287294 |
| 5 2 | 2 1 | 8 | | 0.209847 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033256 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.023391 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.020298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019812
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= 1.372166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176639 32.017976
2 1.276290 34.729618
3 1.372167 37.338565
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 -197.145409044801141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2381 %
Double Excitation Contribution (+/-): 0.1518 % / 0.6102 %
||T1||/||T2|| : 11.4124
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 | 18 | | 0.957027 |
| 5 2 | 1 1 | 7 | | 0.273665 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.021908 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018074 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8489 %
Double Excitation Contribution (+/-): 0.2531 % / 0.8981 %
||T1||/||T2|| : 9.2667
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 | 18 | | -0.242671 |
| 1 6 | 2 1 | 19 | | 0.346912 |
| 5 2 | 1 1 | 7 | | 0.872435 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029019 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.041497 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024134 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.023023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.2460 % / 0.7353 %
||T1||/||T2|| : 10.0452
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 | 19 | | 0.916319 |
| 5 2 | 1 1 | 7 | | -0.287298 |
| 5 2 | 2 1 | 8 | | 0.209848 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033256 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.023391 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.020298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019812
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= 1.276290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176578 32.016314
2 1.276223 34.727806
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 -197.241352664289906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2393 %
Double Excitation Contribution (+/-): 0.1515 % / 0.6092 %
||T1||/||T2|| : 11.4219
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 | 18 | | 0.957022 |
| 5 2 | 1 1 | 7 | | 0.273707 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.017446 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.021888 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018057 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8520 %
Double Excitation Contribution (+/-): 0.2524 % / 0.8956 %
||T1||/||T2|| : 9.2796
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 | 18 | | -0.242767 |
| 1 6 | 2 1 | 19 | | 0.346874 |
| 5 2 | 1 1 | 7 | | 0.872460 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.028988 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.041397 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024070 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.176578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176520 32.014742
Converged root to diff. 0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.341055917398705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2409 %
Double Excitation Contribution (+/-): 0.1512 % / 0.6079 %
||T1||/||T2|| : 11.4337
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 | 18 | | 0.957028 |
| 5 2 | 1 1 | 7 | | 0.273718 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.017435 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.021862 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018036 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017426
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.411977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1858094791 32.2675173359
2 1.3368842038 36.3784697148
3 1.4132113988 38.4554383424
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.331766609630023
@@ 7 2 -197.180691884904377
@@ 7 3 -197.104364689951666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8860 %
Double Excitation Contribution : 3.1140 %
||T1||/||T2|| : 5.5779
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 | 19 | | 0.960106 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.052231 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045026 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.035566 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.050793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7735 %
Double Excitation Contribution : 4.2265 %
||T1||/||T2|| : 4.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.929987 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.051608 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.043299 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.063348 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.077232 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055350 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.055279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8292 %
Double Excitation Contribution : 3.1708 %
||T1||/||T2|| : 5.5261
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 | 20 | | 0.957973 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.057168 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.037336 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.040556 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.040895 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035614
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= 1.413211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185810 32.267541
2 1.336886 36.378506
3 1.413212 38.455456
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 -197.104364043378183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8860 %
Double Excitation Contribution : 3.1140 %
||T1||/||T2|| : 5.5779
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 | 19 | | 0.960106 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.052232 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045026 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.035566 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.050793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7735 %
Double Excitation Contribution : 4.2265 %
||T1||/||T2|| : 4.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.929987 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.051607 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.043299 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.063348 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.077232 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055350 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.055279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8292 %
Double Excitation Contribution : 3.1708 %
||T1||/||T2|| : 5.5261
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 | 20 | | 0.957973 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.057168 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.037336 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.040556 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.040895 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035614
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= 1.336886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185766 32.266344
2 1.336825 36.376859
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 -197.180751090361071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8913 %
Double Excitation Contribution : 3.1087 %
||T1||/||T2|| : 5.5828
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 | 19 | | 0.960136 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.052132 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.044988 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.035534 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.050760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7828 %
Double Excitation Contribution : 4.2172 %
||T1||/||T2|| : 4.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.930057 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.051564 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.043210 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.063305 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.077064 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055210 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.055208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.195737
Printed all double excitations greater than 0.041072
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.185766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185685 32.264143
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 -197.331890609953064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9016 %
Double Excitation Contribution : 3.0984 %
||T1||/||T2|| : 5.5924
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 | 19 | | 0.960187 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.051922 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.044920 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.035477 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.050704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035205
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.370762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1766374679 32.0179342150
2 1.2762879567 34.7295619531
3 1.3721656403 37.3385264373
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.340938620837363
@@ 7 2 -197.241288132011931
@@ 7 3 -197.145410448462400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2381 %
Double Excitation Contribution (+/-): 0.1518 % / 0.6102 %
||T1||/||T2|| : 11.4124
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 | 19 | | 0.957027 |
| 5 3 | 1 1 | 8 | | 0.273666 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018026 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018074 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.021908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8489 %
Double Excitation Contribution (+/-): 0.2531 % / 0.8981 %
||T1||/||T2|| : 9.2667
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 | 19 | | -0.242674 |
| 1 7 | 2 1 | 20 | | 0.346908 |
| 5 3 | 1 1 | 8 | | 0.872435 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029019 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.041497 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.023023 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.2460 % / 0.7353 %
||T1||/||T2|| : 10.0452
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 | 20 | | 0.916321 |
| 5 3 | 1 1 | 8 | | -0.287294 |
| 5 3 | 2 1 | 9 | | 0.209847 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033256 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.023391 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.020298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019812
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= 1.372166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176639 32.017976
2 1.276290 34.729618
3 1.372167 37.338565
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 -197.145409044801141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2381 %
Double Excitation Contribution (+/-): 0.1518 % / 0.6102 %
||T1||/||T2|| : 11.4124
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 | 19 | | 0.957027 |
| 5 3 | 1 1 | 8 | | 0.273665 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018026 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018074 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.021908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8489 %
Double Excitation Contribution (+/-): 0.2531 % / 0.8981 %
||T1||/||T2|| : 9.2667
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 | 19 | | -0.242671 |
| 1 7 | 2 1 | 20 | | 0.346912 |
| 5 3 | 1 1 | 8 | | 0.872435 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029019 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.041497 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.023023 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.2460 % / 0.7353 %
||T1||/||T2|| : 10.0452
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 | 20 | | 0.916319 |
| 5 3 | 1 1 | 8 | | -0.287298 |
| 5 3 | 2 1 | 9 | | 0.209848 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033256 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.023391 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.020298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019812
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= 1.276290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176578 32.016314
2 1.276223 34.727806
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 -197.241352664289906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2393 %
Double Excitation Contribution (+/-): 0.1515 % / 0.6092 %
||T1||/||T2|| : 11.4219
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 | 19 | | 0.957022 |
| 5 3 | 1 1 | 8 | | 0.273707 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.017446 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018012 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018057 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.021888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8520 %
Double Excitation Contribution (+/-): 0.2524 % / 0.8956 %
||T1||/||T2|| : 9.2796
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 | 19 | | -0.242767 |
| 1 7 | 2 1 | 20 | | 0.346874 |
| 5 3 | 1 1 | 8 | | 0.872460 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.028988 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.041397 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022949 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.176578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176520 32.014742
Converged root to diff. 0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.341055917398705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2409 %
Double Excitation Contribution (+/-): 0.1512 % / 0.6079 %
||T1||/||T2|| : 11.4337
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 | 19 | | 0.957028 |
| 5 3 | 1 1 | 8 | | 0.273718 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.017435 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017996 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018036 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.021862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017426
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 2.000637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2078124015 32.8662473106
2 1.2115493357 32.9679344644
3 1.9740833703 53.7175410509
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.309763687246601
@@ 8 2 -197.306026752993063
@@ 8 3 -196.543492718471185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0785 %
Double Excitation Contribution : 1.9215 %
||T1||/||T2|| : 7.1445
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 | 12 | | -0.697574 |
| 3 6 | 1 1 | 10 | | 0.697574 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014780 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014780 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009371 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.009371 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012624 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012624 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009077 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.009077 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007573 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007573 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009783 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.009783 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013144 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.013144 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024737 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024737 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017359 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017359 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016985 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013096 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006158 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.007564 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013096 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016985 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007564 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.006158 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013787 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013787 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006661 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006661 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013982 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011463 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008450 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010106 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.007006 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020496 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.022854 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007997 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006417 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.007006 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012941 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.022854 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.020496 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007997 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012941 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006417 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011463 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013982 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010106 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008450 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006800 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.009654 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.006506 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.007251 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011495 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009936 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006196 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009936 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011708 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.011745 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011708 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007595 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008242 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007407 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007585 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006619 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007585 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006619 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007775 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007878 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008884 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007878 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008891 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.009395 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.006526 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.008958 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.006426 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008891 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006577 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006713 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006577 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006713 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006800 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.009654 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007251 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.006506 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011495 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006196 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009936 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009936 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011745 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011708 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011708 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007595 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007585 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006619 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.008242 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007407 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007585 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006619 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007775 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008884 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007878 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007878 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006577 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.009395 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.008958 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006577 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.006526 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.006426 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006713 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008891 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008891 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006713 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012245 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008015 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.007006 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007070 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006093 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015733 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007997 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012245 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018091 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023335 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007006 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016811 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.018091 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015733 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016811 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.023335 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008015 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.007070 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006093 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.005545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9738 %
Double Excitation Contribution : 2.0262 %
||T1||/||T2|| : 6.9536
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 | 12 | | 0.697751 |
| 3 6 | 1 1 | 10 | | 0.697751 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014722 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.014722 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009682 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.009682 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012517 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012517 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009393 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009393 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007630 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007630 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009923 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.009923 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013346 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.013346 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024954 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.024954 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017856 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.017856 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017571 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013425 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005970 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007775 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013425 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017571 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007775 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005970 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014326 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014326 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006812 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006812 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014084 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011187 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008651 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011108 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.021728 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.027701 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007047 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.006552 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.027701 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.021728 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.006552 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.007047 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011187 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014084 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011108 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008651 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006938 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.007078 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.005881 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006310 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011309 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009838 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005849 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009757 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008577 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011293 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011561 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007425 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008586 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007292 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007551 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006528 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006409 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007692 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007848 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007613 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008827 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.016000 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010934 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.015309 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.011153 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006335 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006598 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006938 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.007078 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.005881 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006310 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011309 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005849 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009757 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009838 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011293 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011561 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008577 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007425 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.008586 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007292 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007551 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006528 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006409 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007848 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007613 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007692 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006335 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.016000 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.015309 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010934 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.011153 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006598 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008827 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012409 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007720 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006957 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007260 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006131 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021313 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007916 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.012409 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018053 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023961 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006957 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015205 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018053 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021313 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.015205 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.023961 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007720 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007260 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006131 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007916 |
+=============================================================================+
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 : 53.7175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2404 %
Double Excitation Contribution : 94.7596 %
||T1||/||T2|| : 0.2352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.160133 |
| 7 2 | 1 1 | 4 | | -0.160136 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.450716 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.467100 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.450715 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.467101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.045784
Printed all double excitations greater than 0.194689
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= 1.974083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207804 32.866027
2 1.211542 32.967731
3 1.974929 53.740564
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= 1.974929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207805 32.866039
2 1.211542 32.967742
3 1.974907 53.739950
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.542669204751633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0794 %
Double Excitation Contribution : 1.9206 %
||T1||/||T2|| : 7.1461
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 | 12 | | -0.697578 |
| 3 6 | 1 1 | 10 | | 0.697578 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014777 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014777 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009367 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.009367 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012622 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012622 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009075 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.009075 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007572 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007572 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009779 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.009779 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013139 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.013139 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024732 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024732 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017354 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017354 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016982 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013093 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006154 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.007560 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013093 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016982 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007560 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.006154 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013784 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013784 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006658 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006658 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013980 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011462 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008448 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010104 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.007005 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020491 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.022848 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007996 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006410 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.007005 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012933 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.022848 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.020491 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007996 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012933 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006410 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011462 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013980 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010104 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008448 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006799 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.009646 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.006503 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.007248 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011494 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009935 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006195 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009935 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011707 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.011741 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011707 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007594 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008241 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007406 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007585 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006619 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007585 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006619 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007773 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007877 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008881 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007877 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008890 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.009382 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.006523 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.008948 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.006423 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008890 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006576 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006713 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006576 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006713 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006799 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.009646 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007248 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.006503 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011494 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006195 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009935 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009935 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011741 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011707 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011707 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007594 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007585 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006619 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.008241 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007406 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007585 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006619 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007773 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008881 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007877 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007877 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006576 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.009382 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.008948 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006576 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.006523 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.006423 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006713 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008890 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008890 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006713 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012243 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008015 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.007005 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007067 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006092 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015728 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007996 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012243 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018085 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023331 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007005 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016807 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.018085 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015728 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016807 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.023331 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008015 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.007067 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006092 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198070
Printed all double excitations greater than 0.005543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9747 %
Double Excitation Contribution : 2.0253 %
||T1||/||T2|| : 6.9553
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 | 12 | | 0.697756 |
| 3 6 | 1 1 | 10 | | 0.697756 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014718 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.014718 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009677 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.009677 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012516 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012516 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009391 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009391 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007630 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007630 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009919 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.009919 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013341 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.013341 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024948 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.024948 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017849 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.017849 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017568 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013422 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005965 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007771 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013422 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017568 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007771 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005965 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014323 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014323 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006808 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006808 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014083 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011185 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008649 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011105 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.021721 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.027693 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007039 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.006545 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.027693 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.021721 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.006545 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.007039 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011185 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014083 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011105 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008649 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006936 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.007070 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.005878 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006309 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011308 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009837 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005848 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009756 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008577 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011289 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011561 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007424 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008585 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007291 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007551 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006527 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006405 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007692 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007845 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007612 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008826 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.015992 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010932 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.015301 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.011150 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006334 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006598 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006936 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.007070 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.005878 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006309 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011308 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005848 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009756 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009837 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011289 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011561 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008577 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007424 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.008585 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007291 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007551 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006527 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006405 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007845 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007612 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007692 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006334 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.015992 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.015301 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010932 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.011150 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006598 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008826 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012406 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007720 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006956 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007257 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006131 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021307 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007915 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.012406 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018048 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023956 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006956 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015202 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018048 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021307 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.015202 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.023956 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007720 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007257 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006131 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.005692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.7399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0248 %
Double Excitation Contribution : 93.9752 %
||T1||/||T2|| : 0.2532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.171940 |
| 7 2 | 1 1 | 4 | | -0.171938 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.459403 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.452762 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.459403 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.452763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.049091
Printed all double excitations greater than 0.193882
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= 1.211542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207620 32.861023
2 1.211362 32.962846
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 1.207620 32.861021
2 1.211362 32.962844
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 -197.306213824658585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1013 %
Double Excitation Contribution : 1.8987 %
||T1||/||T2|| : 7.1880
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 | 12 | | -0.697681 |
| 3 6 | 1 1 | 10 | | 0.697681 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014711 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014711 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009290 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.009290 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012600 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012600 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009058 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.009058 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007572 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007572 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009659 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.009659 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.012971 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.012971 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024612 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024612 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017237 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017237 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016918 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013037 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006051 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.007465 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013037 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016918 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007465 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.006051 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013719 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013719 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006588 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006588 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013946 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011428 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008425 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010077 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.006993 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020330 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.022660 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007982 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006203 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.006993 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012700 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.022660 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.020330 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007982 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012700 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006203 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011428 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013946 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010077 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008425 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006770 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.009467 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.006427 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.007175 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011476 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009922 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006158 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009922 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011693 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.011618 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011693 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007578 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008196 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007394 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007571 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006606 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007571 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006606 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007697 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007870 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008788 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007870 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008881 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.009088 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.006441 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.008716 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.006357 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008881 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006545 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006703 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006545 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006703 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006770 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.009467 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007175 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.006427 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011476 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006158 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009922 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009922 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011618 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011693 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011693 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007578 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007571 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006606 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.008196 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007394 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007571 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006606 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007697 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008788 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007870 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007870 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006545 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.009088 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.008716 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006545 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.006441 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.006357 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006703 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008881 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008881 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006703 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012172 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008005 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.006993 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007003 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006094 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015621 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007982 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012172 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017951 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023183 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006993 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016687 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.017951 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015621 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016687 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.023183 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008005 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.007003 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006094 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.005512
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 : 98.0012 %
Double Excitation Contribution : 1.9988 %
||T1||/||T2|| : 7.0021
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 | 12 | | 0.697872 |
| 3 6 | 1 1 | 10 | | 0.697872 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014653 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.014653 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009595 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.009595 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012495 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012495 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009372 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009372 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007629 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007629 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009797 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.009797 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.013172 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.013172 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024826 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.024826 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017731 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.017731 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017506 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013368 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005854 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007672 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013368 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017506 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007672 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005854 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014258 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014258 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006735 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006735 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014049 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011155 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008628 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011074 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.021545 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.027490 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006813 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.006332 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.027490 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.021545 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.006332 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.006813 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011155 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014049 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011074 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008628 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006908 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.006843 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.005768 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006306 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011289 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009823 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005808 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009740 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008569 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011165 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011544 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007409 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008534 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007272 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007537 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006514 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006276 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007679 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007757 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007598 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008810 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.015539 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010823 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.014887 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.011034 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006309 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006589 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006908 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.006843 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.005768 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006306 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011289 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005808 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009740 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009823 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011165 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011544 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008569 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007409 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.008534 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007272 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007537 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006514 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006276 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007757 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007598 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007679 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006309 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.015539 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.014887 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010823 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.011034 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006589 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008810 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012335 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007717 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006944 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007192 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006132 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021179 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007901 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.012335 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017921 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023806 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006944 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015111 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017921 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021179 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.015111 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.023806 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007717 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007192 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006132 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.005655
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.207620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207619 32.860985
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 -197.309957090603916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1013 %
Double Excitation Contribution : 1.8987 %
||T1||/||T2|| : 7.1880
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 | 12 | | -0.697681 |
| 3 6 | 1 1 | 10 | | 0.697681 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.014711 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.014711 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.009290 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.009290 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012600 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.012600 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009058 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.009058 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007572 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.007572 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.009659 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.009659 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.012971 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.012971 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.024612 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.024612 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017237 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017237 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016918 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013037 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006051 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.007465 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013037 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016918 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007465 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.006051 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013719 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013719 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006588 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006588 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.013946 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.011428 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008425 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010077 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.006993 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.020330 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.022660 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.007982 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006203 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.006993 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012700 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.022660 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.020330 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.007982 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012700 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006203 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011428 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.013946 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010077 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.008425 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.006770 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.009467 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | 0.006427 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | 0.007175 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.011476 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.009922 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006158 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.009922 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.011693 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.011618 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.011693 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007578 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.008196 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007394 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007571 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006606 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.007571 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.006606 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.007697 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007870 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008788 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007870 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008881 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.009088 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.006441 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.008716 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.006357 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008881 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | -0.006545 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.006703 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | 0.006545 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.006703 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | 0.006770 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.009467 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007175 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.006427 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011476 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006158 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009922 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009922 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011618 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011693 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.011693 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.007578 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.007571 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.006606 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.008196 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.007394 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.007571 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.006606 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | 0.007697 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008788 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007870 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007870 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006545 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.009088 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | -0.008716 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | -0.006545 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.006441 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.006357 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006703 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008881 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.008881 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.006703 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012172 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008005 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.006993 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007003 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006094 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015621 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007982 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012172 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017951 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.023183 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006993 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016687 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.017951 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.015621 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016687 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.023183 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008005 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.007003 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.006094 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.007982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.005512
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.976805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1704034359 31.8482975755
2 1.2081950685 32.8766602091
3 1.9504035176 53.0731794830
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.347172652820916
@@ 8 2 -197.309381020258741
@@ 8 3 -196.567172571099860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4030 %
Double Excitation Contribution (+/-): 0.1551 % / 0.4419 %
||T1||/||T2|| : 12.9040
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 | 12 | | 0.700016 |
| 3 6 | 1 1 | 10 | | 0.700016 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007251 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.007251 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003664 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004345 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003664 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004345 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006172 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006172 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003423 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004302 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003423 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004302 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003770 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003770 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004771 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004771 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005009 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006253 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.005009 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006253 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012276 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012276 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007696 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007943 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007696 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007943 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008297 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006157 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003741 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003851 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004117 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006157 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008297 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003851 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006912 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006912 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003657 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003657 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006875 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005146 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005599 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003724 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004018 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004841 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006939 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010643 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007633 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005312 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010643 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006939 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005312 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010692 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.007633 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005146 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005599 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005249 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006875 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004841 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003724 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003914 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003546 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006606 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004433 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003907 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011287 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003342 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005603 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004980 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005843 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004718 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005810 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008442 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004785 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003528 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004179 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003729 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003097 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003718 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003803 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003349 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003808 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003734 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004354 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004014 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.004452 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003271 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004246 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003239 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005319 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004466 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003235 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003365 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003914 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003546 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.006606 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003907 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011287 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.004433 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003342 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005603 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005843 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004718 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004980 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008442 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004785 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003528 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004179 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005810 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003729 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003803 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003349 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003097 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003718 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003808 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004354 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004014 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003734 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004452 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004246 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003235 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003271 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003239 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004466 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003365 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004117 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003741 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006398 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003968 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003507 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003707 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003158 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008145 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005249 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003986 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004018 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006398 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005435 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012636 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003507 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010692 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008058 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005435 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008145 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008058 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012636 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003968 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003707 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003158 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003986 |
+=============================================================================+
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 : 32.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2939 %
Double Excitation Contribution (+/-): 0.1932 % / 0.5129 %
||T1||/||T2|| : 11.8586
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 | 12 | | -0.701809 |
| 3 6 | 1 1 | 10 | | 0.701809 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007362 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.007362 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003979 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004701 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003979 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004701 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006246 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006246 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003665 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004632 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003665 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004632 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003854 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003854 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004982 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004982 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005098 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006608 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.005098 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.006608 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012584 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012584 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008208 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008565 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008208 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008565 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008695 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006411 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003694 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004081 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004345 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006411 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008695 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004081 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007268 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007268 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003978 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003978 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007034 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005560 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005559 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003990 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004851 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005503 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003541 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007621 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003659 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.013270 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004019 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.008326 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003541 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.013270 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007621 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004019 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011668 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008326 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005560 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005559 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005408 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007034 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005503 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003990 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003862 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003580 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006864 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.003956 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003894 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011507 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005796 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004950 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005966 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004950 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004366 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.009191 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005033 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003869 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004366 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003776 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003793 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003541 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003878 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004229 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003878 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.009144 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.008407 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006308 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005460 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.009839 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.008326 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006828 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005884 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003862 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.003580 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.006864 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003894 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011507 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003956 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005796 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005966 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004950 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004950 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009191 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005033 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003869 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004366 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004366 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003776 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003793 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003541 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004229 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003878 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003878 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.008407 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.008326 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005460 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005884 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004345 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003694 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006488 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003883 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003541 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003751 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003659 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010963 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005408 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004019 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004851 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006488 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005314 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013148 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003541 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011668 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007279 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005314 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010963 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007279 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013148 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003883 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003751 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5507 %
Double Excitation Contribution (+/-): 0.1030 % / 99.3463 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.051091 |
| 7 2 | 1 1 | 4 | | -0.051092 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.675082 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.675081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.014842
Printed all double excitations greater than 0.199449
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= 1.950404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170385 31.847782
2 1.208188 32.876461
3 1.951217 53.095309
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= 1.951217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170385 31.847798
2 1.208188 32.876479
3 1.951192 53.094635
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 -196.566384092447919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4030 %
Double Excitation Contribution (+/-): 0.1551 % / 0.4419 %
||T1||/||T2|| : 12.9040
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 | 12 | | 0.700018 |
| 3 6 | 1 1 | 10 | | 0.700018 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007252 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.007252 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003664 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004345 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003664 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004345 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006172 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006172 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003423 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004302 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003423 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004302 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003770 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003770 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004771 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004771 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005009 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006253 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.005009 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006253 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012276 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012276 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007697 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007943 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007697 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007943 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008298 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006157 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003741 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003852 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004117 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006157 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008298 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003852 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006913 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006913 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003657 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003657 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006875 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005146 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005599 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003724 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004018 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004841 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006939 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010643 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007633 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005313 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010643 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006939 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005313 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010692 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.007633 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005146 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005599 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005249 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006875 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004841 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003724 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003914 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003546 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006606 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004427 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003908 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011288 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003340 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005603 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004980 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005843 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004718 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005810 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008442 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004785 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003528 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004179 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003729 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003097 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003718 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003803 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003349 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003807 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003734 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004355 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004014 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.004446 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003270 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004247 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003239 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005319 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004466 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003235 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003365 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003914 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003546 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.006606 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003908 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011288 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.004427 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003340 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005603 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005843 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004718 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004980 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008442 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004785 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003528 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004179 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005810 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003729 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003803 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003349 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003097 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003718 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003807 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004355 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004014 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003734 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004446 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004247 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003235 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003270 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003239 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004466 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003365 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004117 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003741 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006398 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003968 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003507 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003707 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003158 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008145 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005249 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003986 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004018 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006398 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005435 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012637 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003507 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010692 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008059 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005435 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008145 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008059 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012637 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003968 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003707 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003158 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003986 |
+=============================================================================+
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 : 32.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2943 %
Double Excitation Contribution (+/-): 0.1931 % / 0.5126 %
||T1||/||T2|| : 11.8619
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 | 12 | | -0.701811 |
| 3 6 | 1 1 | 10 | | 0.701811 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007360 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.007360 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003977 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004699 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003977 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004699 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006245 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006245 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003663 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004631 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003663 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004631 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003854 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003854 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004980 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004980 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005095 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006605 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.005095 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.006605 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012581 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012581 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008205 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008562 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008205 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008562 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008694 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006410 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003693 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004079 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004342 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006410 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008694 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004079 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007266 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007266 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003976 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003976 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007032 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005558 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005558 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003989 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004849 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005502 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003541 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007619 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003657 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.013266 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004019 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.008319 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003541 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.013266 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007619 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004019 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011662 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008319 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005558 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005558 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005407 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007032 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005502 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003989 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003860 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003580 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006862 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.003951 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003893 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011504 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005796 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004950 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005963 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004950 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004365 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.009187 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005032 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003869 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004365 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003776 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003793 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003539 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003878 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004228 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003878 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.009143 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.008402 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006307 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005458 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.009831 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.008324 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006826 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005884 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003860 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.003580 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.006862 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003893 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011504 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003951 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005796 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005963 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004950 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004950 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009187 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005032 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003869 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004365 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004365 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003776 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003793 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003539 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004228 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003878 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003878 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.008402 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.008324 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005458 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005884 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004342 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003693 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006487 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003881 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003541 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003750 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003657 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010961 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005407 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004019 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004849 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006487 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005313 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013143 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003541 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011662 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007278 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005313 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010961 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007278 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013143 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003881 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003750 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5704 %
Double Excitation Contribution (+/-): 0.1031 % / 99.3265 %
||T1||/||T2|| : 0.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.052073 |
| 7 2 | 1 1 | 4 | | -0.052074 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.674873 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.674874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.015105
Printed all double excitations greater than 0.199429
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= 1.208188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170220 31.843296
2 1.208011 32.871663
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= 1.208011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170220 31.843294
2 1.208011 32.871660
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 -197.309564773793312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4104 %
Double Excitation Contribution (+/-): 0.1529 % / 0.4366 %
||T1||/||T2|| : 12.9852
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 | 12 | | 0.700074 |
| 3 6 | 1 1 | 10 | | 0.700074 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007221 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.007221 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003640 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004307 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003640 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004307 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006161 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006161 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003421 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004293 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003421 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004293 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003769 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003769 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004710 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004710 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004923 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006173 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004923 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006173 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012217 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012217 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007639 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007889 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007639 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007889 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008264 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006127 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003713 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003809 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004065 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006127 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008264 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003809 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006882 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006882 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003625 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003625 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006859 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005131 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005583 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003715 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004004 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004827 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006869 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010558 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007510 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005217 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010558 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006869 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005217 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010541 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.007510 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005131 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005583 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005242 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006859 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004827 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003715 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003895 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003530 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006524 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004367 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003903 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011221 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003315 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005593 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004973 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005810 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004710 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005804 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008342 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004736 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003502 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004174 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003721 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003708 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003796 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003343 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003772 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003727 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004310 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004006 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003072 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.004341 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003235 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004148 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003207 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005310 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004457 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003220 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003360 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003895 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003530 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.006524 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003903 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011221 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.004367 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003315 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005593 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005810 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004710 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004973 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008342 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004736 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003502 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004174 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005804 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003721 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003796 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003343 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003708 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003772 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004310 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004006 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003727 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003072 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004341 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004148 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003220 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003235 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003207 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004457 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003360 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004065 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003713 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006364 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003964 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003500 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003677 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003159 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008086 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005242 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003980 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004004 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006364 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005379 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012551 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003500 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010541 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008006 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005379 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008086 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008006 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012551 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003964 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003677 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003159 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3050 %
Double Excitation Contribution (+/-): 0.1896 % / 0.5053 %
||T1||/||T2|| : 11.9538
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 | 12 | | -0.701874 |
| 3 6 | 1 1 | 10 | | 0.701874 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007330 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.007330 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003951 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004660 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003951 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004660 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006235 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006235 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003662 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004622 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003662 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004622 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003853 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003853 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004919 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.004919 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.005006 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006520 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.005006 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.006520 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012520 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012520 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008148 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008508 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008148 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008508 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008661 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006380 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003667 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004037 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004287 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006380 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008661 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004037 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007235 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007235 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003945 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003945 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007016 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005543 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005544 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003980 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004834 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005486 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003534 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007538 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.003614 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.013167 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004012 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.008180 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003534 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.013167 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007538 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004012 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011501 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008180 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005543 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005544 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005400 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007016 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005486 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003980 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003844 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003563 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006778 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.003820 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003891 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011437 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005786 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004943 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005930 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004943 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004362 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.009080 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004984 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003845 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004362 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003767 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003787 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003459 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003875 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004175 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003875 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.008893 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.008161 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006241 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005410 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.009586 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.008102 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006761 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005828 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003844 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.003563 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.006778 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003891 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011437 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003820 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005786 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005930 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004943 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004943 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009080 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004984 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003845 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004362 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004362 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003767 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003787 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003459 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004175 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003875 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003875 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.008161 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.008102 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005410 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005828 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004287 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003667 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006451 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003875 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003534 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003723 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003614 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010889 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005400 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004012 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004834 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006451 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005259 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013049 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003534 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011501 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007234 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005259 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010889 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007234 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013049 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003875 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003723 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.003335
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.170220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170214 31.843149
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.347361846895268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4107 %
Double Excitation Contribution (+/-): 0.1528 % / 0.4364 %
||T1||/||T2|| : 12.9886
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 | 12 | | 0.700077 |
| 3 6 | 1 1 | 10 | | 0.700077 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.007218 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.007218 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003638 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.004305 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003638 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.004305 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006159 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006159 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003420 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004292 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003420 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004292 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003769 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003769 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.004709 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.004709 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004921 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006172 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004921 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006172 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012214 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012214 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007635 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007886 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007635 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007886 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008262 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006126 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003712 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003808 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004062 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006126 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008262 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003808 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006879 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006879 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003622 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003622 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006858 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005130 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005582 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003714 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004002 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004825 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006867 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010555 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007506 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005214 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010555 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006867 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005214 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010537 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.007506 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005130 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005582 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005241 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006858 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004825 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003714 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003893 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003529 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.006522 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004363 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003903 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011217 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.003314 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005592 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004973 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005808 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004709 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005803 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008340 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004735 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003502 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004174 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003720 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003707 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003796 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003343 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003772 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003726 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004309 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004005 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003072 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.004335 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003232 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004145 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003206 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005309 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004456 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003220 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003359 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003893 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003529 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.006522 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003903 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011217 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.004363 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003314 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005592 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005808 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004709 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004973 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008340 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004735 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003502 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004174 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005803 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003720 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003796 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003343 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003707 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003772 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004309 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004005 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003726 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003072 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004335 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004145 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003220 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003232 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003206 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004456 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003359 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004062 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003712 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006362 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003964 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003500 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003676 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003159 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008085 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005241 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003979 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004002 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006362 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005378 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012549 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003500 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010537 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008005 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005378 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008085 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008005 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012549 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003964 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003676 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003159 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003071
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.1530809991
Total MP2 energy: -198.5052435983
Total CC2 energy: -198.5061767778
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4279442 | 38.85634 | 313397.517 | 98.62 |
| ^1Ag | 2 | 1.5197257 | 41.35384 | 333541.243 | 97.32 |
| ^1Ag | 3 | 1.6009012 | 43.56274 | 351357.187 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2985033 | 35.33407 | 284988.539 | 99.68 |
| ^3Ag | 2 | 1.3741650 | 37.39293 | 301594.359 | 99.56 |
| ^3Ag | 3 | 1.4977070 | 40.75468 | 328708.678 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7640173 | 20.78997 | 167682.407 | 98.07 |
| ^1B3u | 2 | 1.3180454 | 35.86584 | 289277.515 | 97.71 |
| ^1B3u | 3 | 1.7330325 | 47.15821 | 380356.666 | 98.31 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7035429 | 19.14438 | 154409.828 | 99.37 |
| ^3B3u | 2 | 1.2748225 | 34.68968 | 279791.193 | 99.24 |
| ^3B3u | 3 | 1.7003846 | 46.26982 | 373191.289 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7640173 | 20.78997 | 167682.407 | 98.07 |
| ^1B2u | 2 | 1.3180454 | 35.86584 | 289277.515 | 97.71 |
| ^1B2u | 3 | 1.7330325 | 47.15821 | 380356.666 | 98.31 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7035429 | 19.14438 | 154409.828 | 99.37 |
| ^3B2u | 2 | 1.2748225 | 34.68968 | 279791.193 | 99.24 |
| ^3B2u | 3 | 1.7003846 | 46.26982 | 373191.289 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4162850 | 38.53908 | 310838.631 | 98.56 |
| ^1B1g | 2 | 1.4279441 | 38.85634 | 313397.501 | 98.43 |
| ^1B1g | 3 | 1.7939270 | 48.81524 | 393721.469 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3741652 | 37.39294 | 301594.404 | 99.56 |
| ^3B1g | 2 | 1.4170346 | 38.55947 | 311003.138 | 99.47 |
| ^3B1g | 3 | 1.7687034 | 48.12887 | 388185.519 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.2122920 | 32.98814 | 266067.333 | 98.48 |
| ^1B1u | 2 | 1.2694187 | 34.54264 | 278605.196 | 97.96 |
| ^1B1u | 3 | 1.3242381 | 36.03435 | 290636.656 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.1164265 | 30.37951 | 245027.299 | 99.58 |
| ^3B1u | 2 | 1.1712984 | 31.87265 | 257070.287 | 99.50 |
| ^3B1u | 3 | 1.2049359 | 32.78797 | 264452.849 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1905617 | 32.39683 | 261298.081 | 98.12 |
| ^1B2g | 2 | 1.3367287 | 36.37424 | 293378.032 | 97.28 |
| ^1B2g | 3 | 1.4149483 | 38.50270 | 310545.264 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1794702 | 32.09502 | 258863.777 | 99.44 |
| ^3B2g | 2 | 1.2767385 | 34.74182 | 280211.716 | 99.19 |
| ^3B2g | 3 | 1.3725932 | 37.35016 | 301249.374 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1905617 | 32.39683 | 261298.081 | 98.12 |
| ^1B3g | 2 | 1.3367287 | 36.37424 | 293378.032 | 97.28 |
| ^1B3g | 3 | 1.4149483 | 38.50270 | 310545.264 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1794702 | 32.09502 | 258863.777 | 99.44 |
| ^3B3g | 2 | 1.2767385 | 34.74182 | 280211.716 | 99.19 |
| ^3B3g | 3 | 1.3725932 | 37.35016 | 301249.374 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2088461 | 32.89438 | 265311.056 | 98.53 |
| ^1Au | 2 | 1.2122920 | 32.98814 | 266067.346 | 98.48 |
| ^1Au | 3 | 2.0073631 | 54.62313 | 440565.281 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1712984 | 31.87265 | 257070.290 | 99.50 |
| ^3Au | 2 | 1.2099977 | 32.92571 | 265563.796 | 99.44 |
| ^3Au | 3 | 1.9825124 | 53.94691 | 435111.165 | 98.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.0782326091
2 ^1Ag -196.9864510382
3 ^1Ag -196.9052756258
1 ^3Ag -197.2076734388
2 ^3Ag -197.1320117534
3 ^3Ag -197.0084698255
1 ^1B3u -197.7421595093
2 ^1B3u -197.1881314244
3 ^1B3u -196.7731442777
1 ^3B3u -197.8026338308
2 ^3B3u -197.2313542918
3 ^3B3u -196.8057921371
1 ^1B2u -197.7421595093
2 ^1B2u -197.1881314244
3 ^1B2u -196.7731442777
1 ^3B2u -197.8026338308
2 ^3B2u -197.2313542918
3 ^3B2u -196.8057921371
1 ^1B1g -197.0898917506
2 ^1B1g -197.0782326836
3 ^1B1g -196.7122497535
1 ^3B1g -197.1320115483
2 ^3B1g -197.0891422039
3 ^3B1g -196.7374733988
1 ^1B1u -197.2938847992
2 ^1B1u -197.2367580890
3 ^1B1u -197.1819387232
1 ^3B1u -197.3897502477
2 ^3B1u -197.3348783572
3 ^3B1u -197.3012409269
1 ^1B2g -197.3156151079
2 ^1B2g -197.1694480965
3 ^1B2g -197.0912284301
1 ^3B2g -197.3267066162
2 ^3B2g -197.2294382461
3 ^3B2g -197.1335836225
1 ^1B3g -197.3156151079
2 ^1B3g -197.1694480965
3 ^1B3g -197.0912284301
1 ^3B3g -197.3267066162
2 ^3B3g -197.2294382461
3 ^3B3g -197.1335836225
1 ^1Au -197.2973306476
2 ^1Au -197.2938847381
3 ^1Au -196.4988136401
1 ^3Au -197.3348783437
2 ^3Au -197.2961790825
3 ^3Au -196.5236644185
Total SCF energy: -198.1530809991
Total RSTAR energy: -198.5061767778
Total CCSD energy: -198.5138606906
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4241459 | 38.75298 | 312563.902 | 97.97 |
| ^1Ag | 2 | 1.4995973 | 40.80612 | 329123.567 | 92.50 |
| ^1Ag | 3 | 1.5963676 | 43.43937 | 350362.194 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2955638 | 35.25408 | 284343.386 | 99.66 |
| ^3Ag | 2 | 1.3718241 | 37.32923 | 301080.581 | 99.52 |
| ^3Ag | 3 | 1.4902285 | 40.55118 | 327067.349 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7648036 | 20.81136 | 167854.986 | 97.76 |
| ^1B3u | 2 | 1.3139407 | 35.75414 | 288376.641 | 96.87 |
| ^1B3u | 3 | 1.7274399 | 47.00603 | 379129.237 | 97.81 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7035533 | 19.14466 | 154412.090 | 99.33 |
| ^3B3u | 2 | 1.2691463 | 34.53523 | 278545.422 | 99.05 |
| ^3B3u | 3 | 1.6945602 | 46.11133 | 371912.968 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7648036 | 20.81136 | 167854.986 | 97.76 |
| ^1B2u | 2 | 1.3139407 | 35.75414 | 288376.641 | 96.87 |
| ^1B2u | 3 | 1.7274399 | 47.00603 | 379129.237 | 97.81 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7035533 | 19.14466 | 154412.090 | 99.33 |
| ^3B2u | 2 | 1.2691463 | 34.53523 | 278545.422 | 99.05 |
| ^3B2u | 3 | 1.6945602 | 46.11133 | 371912.968 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4142389 | 38.48340 | 310389.554 | 98.27 |
| ^1B1g | 2 | 1.4241462 | 38.75299 | 312563.965 | 97.58 |
| ^1B1g | 3 | 1.6987581 | 46.22556 | 372834.296 | 0.92 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3718231 | 37.32920 | 301080.360 | 99.52 |
| ^3B1g | 2 | 1.4121059 | 38.42536 | 309921.416 | 99.24 |
| ^3B1g | 3 | 1.6573626 | 45.09913 | 363749.034 | 3.97 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.2105801 | 32.94156 | 265691.626 | 98.15 |
| ^1B1u | 2 | 1.2707124 | 34.57784 | 278889.133 | 97.64 |
| ^1B1u | 3 | 1.3237182 | 36.02020 | 290522.552 | 97.57 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.1140086 | 30.31372 | 244496.635 | 99.55 |
| ^3B1u | 2 | 1.1694922 | 31.82350 | 256673.870 | 99.45 |
| ^3B1u | 3 | 1.2034898 | 32.74862 | 264135.488 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1833339 | 32.20015 | 259711.763 | 97.22 |
| ^1B2g | 2 | 1.3332398 | 36.27930 | 292612.319 | 96.38 |
| ^1B2g | 3 | 1.4119766 | 38.42184 | 309893.042 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1736747 | 31.93731 | 257591.828 | 99.31 |
| ^3B2g | 2 | 1.2730571 | 34.64165 | 279403.745 | 99.01 |
| ^3B2g | 3 | 1.3707624 | 37.30034 | 300847.565 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1833339 | 32.20015 | 259711.763 | 97.22 |
| ^1B3g | 2 | 1.3332398 | 36.27930 | 292612.319 | 96.38 |
| ^1B3g | 3 | 1.4119766 | 38.42184 | 309893.042 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1736747 | 31.93731 | 257591.828 | 99.31 |
| ^3B3g | 2 | 1.2730571 | 34.64165 | 279403.745 | 99.01 |
| ^3B3g | 3 | 1.3707624 | 37.30034 | 300847.565 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2068309 | 32.83954 | 264868.774 | 98.23 |
| ^1Au | 2 | 1.2105801 | 32.94156 | 265691.626 | 98.15 |
| ^1Au | 3 | 2.0006366 | 54.44009 | 439088.974 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1694918 | 31.82349 | 256673.789 | 99.45 |
| ^3Au | 2 | 1.2071957 | 32.84947 | 264948.839 | 99.37 |
| ^3Au | 3 | 1.9768053 | 53.79161 | 433858.621 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.0897147533
2 ^1Ag -197.0142633640
3 ^1Ag -196.9174930584
1 ^3Ag -197.2182968845
2 ^3Ag -197.1420366122
3 ^3Ag -197.0236321826
1 ^1B3u -197.7490570945
2 ^1B3u -197.1999200244
3 ^1B3u -196.7864207671
1 ^3B3u -197.8103074348
2 ^3B3u -197.2447143534
3 ^3B3u -196.8193005072
1 ^1B2u -197.7490570945
2 ^1B2u -197.1999200244
3 ^1B2u -196.7864207671
1 ^3B2u -197.8103074348
2 ^3B2u -197.2447143534
3 ^3B2u -196.8193005072
1 ^1B1g -197.0996218121
2 ^1B1g -197.0897144635
3 ^1B1g -196.8151026304
1 ^3B1g -197.1420376209
2 ^3B1g -197.1017548025
3 ^3B1g -196.8564981290
1 ^1B1u -197.3032805594
2 ^1B1u -197.2431482912
3 ^1B1u -197.1901425318
1 ^3B1u -197.3998520452
2 ^3B1u -197.3443684775
3 ^3B1u -197.3103708441
1 ^1B2g -197.3305268202
2 ^1B2g -197.1806208531
3 ^1B2g -197.1018840841
1 ^3B2g -197.3401859513
2 ^3B2g -197.2408035457
3 ^3B2g -197.1430983095
1 ^1B3g -197.3305268202
2 ^1B3g -197.1806208531
3 ^1B3g -197.1018840841
1 ^3B3g -197.3401859513
2 ^3B3g -197.2408035457
3 ^3B3g -197.1430983095
1 ^1Au -197.3070297491
2 ^1Au -197.3032805593
3 ^1Au -196.5132241027
1 ^3Au -197.3443688455
2 ^3Au -197.3066649428
3 ^3Au -196.5370553448
Total SCF energy: -198.1530809991
Total RSTAR energy: -198.5138606906
Total CC3 energy: -198.5175760887
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4237230 | 38.74147 | 312471.085 | 96.89 |
| ^1Ag | 2 | 1.4830485 | 40.35580 | 325491.510 | 79.66 |
| ^1Ag | 3 | 1.5559451 | 42.33942 | 341490.483 | 3.81 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2968306 | 35.28856 | 284621.414 | 99.63 |
| ^3Ag | 2 | 1.3725839 | 37.34991 | 301247.349 | 99.48 |
| ^3Ag | 3 | 1.4937233 | 40.64628 | 327834.365 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7678505 | 20.89428 | 168523.711 | 97.57 |
| ^1B3u | 2 | 1.3137560 | 35.74912 | 288336.103 | 96.44 |
| ^1B3u | 3 | 1.7275488 | 47.00899 | 379153.122 | 97.60 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7065654 | 19.22662 | 155073.173 | 99.27 |
| ^3B3u | 2 | 1.2691082 | 34.53419 | 278537.045 | 98.92 |
| ^3B3u | 3 | 1.6947224 | 46.11574 | 371948.567 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7678505 | 20.89428 | 168523.711 | 97.57 |
| ^1B2u | 2 | 1.3137560 | 35.74912 | 288336.103 | 96.44 |
| ^1B2u | 3 | 1.7275488 | 47.00899 | 379153.122 | 97.60 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7065654 | 19.22662 | 155073.173 | 99.27 |
| ^3B2u | 2 | 1.2691082 | 34.53419 | 278537.045 | 98.92 |
| ^3B2u | 3 | 1.6947224 | 46.11574 | 371948.567 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4151575 | 38.50839 | 310591.167 | 98.16 |
| ^1B1g | 2 | 1.4237225 | 38.74146 | 312470.974 | 95.92 |
| ^1B1g | 3 | 1.5559421 | 42.33934 | 341489.811 | 2.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3725759 | 37.34969 | 301245.583 | 99.48 |
| ^3B1g | 2 | 1.4111026 | 38.39806 | 309701.228 | 98.41 |
| ^3B1g | 3 | 1.5098678 | 41.08559 | 331377.675 | 14.19 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.2113643 | 32.96290 | 265863.736 | 98.00 |
| ^1B1u | 2 | 1.2737560 | 34.66067 | 279557.136 | 97.41 |
| ^1B1u | 3 | 1.3246750 | 36.04624 | 290732.550 | 97.29 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.1150322 | 30.34157 | 244721.275 | 99.52 |
| ^3B1u | 2 | 1.1702032 | 31.84285 | 256829.924 | 99.41 |
| ^3B1u | 3 | 1.2067160 | 32.83641 | 264843.542 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1856855 | 32.26414 | 260227.881 | 96.90 |
| ^1B2g | 2 | 1.3368250 | 36.37686 | 293399.171 | 95.78 |
| ^1B2g | 3 | 1.4132120 | 38.45546 | 310164.190 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1765202 | 32.01474 | 258216.329 | 99.24 |
| ^3B2g | 2 | 1.2762234 | 34.72781 | 280098.663 | 98.85 |
| ^3B2g | 3 | 1.3721670 | 37.33856 | 301155.853 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1856855 | 32.26414 | 260227.881 | 96.90 |
| ^1B3g | 2 | 1.3368250 | 36.37686 | 293399.171 | 95.78 |
| ^1B3g | 3 | 1.4132120 | 38.45546 | 310164.190 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1765202 | 32.01474 | 258216.329 | 99.24 |
| ^3B3g | 2 | 1.2762234 | 34.72781 | 280098.663 | 98.85 |
| ^3B3g | 3 | 1.3721670 | 37.33856 | 301155.853 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2076190 | 32.86098 | 265041.732 | 98.10 |
| ^1Au | 2 | 1.2113623 | 32.96284 | 265863.284 | 98.00 |
| ^1Au | 3 | 1.9749069 | 53.73995 | 433441.956 | 6.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1702142 | 31.84315 | 256832.337 | 99.41 |
| ^3Au | 2 | 1.2080113 | 32.87166 | 265127.836 | 99.31 |
| ^3Au | 3 | 1.9511920 | 53.09464 | 428237.140 | 0.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.0938530556
2 ^1Ag -197.0345276351
3 ^1Ag -196.9616309466
1 ^3Ag -197.2207454964
2 ^3Ag -197.1449921604
3 ^3Ag -197.0238528012
1 ^1B3u -197.7497255586
2 ^1B3u -197.2038201258
3 ^1B3u -196.7900273380
1 ^3B3u -197.8110107181
2 ^3B3u -197.2484679193
3 ^3B3u -196.8228537061
1 ^1B2u -197.7497255586
2 ^1B2u -197.2038201258
3 ^1B2u -196.7900273380
1 ^3B2u -197.8110107181
2 ^3B2u -197.2484679193
3 ^3B2u -196.8228537061
1 ^1B1g -197.1024185916
2 ^1B1g -197.0938535608
3 ^1B1g -196.9616340081
1 ^3B1g -197.1450002068
2 ^3B1g -197.1064734518
3 ^3B1g -197.0077082942
1 ^1B1u -197.3062117652
2 ^1B1u -197.2438200431
3 ^1B1u -197.1929011085
1 ^3B1u -197.4025439060
2 ^3B1u -197.3473728404
3 ^3B1u -197.3108601109
1 ^1B2g -197.3318906100
2 ^1B2g -197.1807510904
3 ^1B2g -197.1043640434
1 ^3B2g -197.3410559174
2 ^3B2g -197.2413526643
3 ^3B2g -197.1454090448
1 ^1B3g -197.3318906100
2 ^1B3g -197.1807510904
3 ^1B3g -197.1043640434
1 ^3B3g -197.3410559174
2 ^3B3g -197.2413526643
3 ^3B3g -197.1454090448
1 ^1Au -197.3099570906
2 ^1Au -197.3062138247
3 ^1Au -196.5426692048
1 ^3Au -197.3473618469
2 ^3Au -197.3095647738
3 ^3Au -196.5663840924
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1561.777 277.204
Date and time (Linux) : Wed Oct 9 09:48:32 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 minutes 2 seconds
Total wall time used in DALTON: 4 minutes 37 seconds
Date and time (Linux) : Wed Oct 9 09:48:32 2019
Host name : nazare079.cluster
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