! wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF
! PAL8 VeryTightOpt defgrid3

%maxcore 4096

%geom
  MaxIter 400
  # MaxStep 0.1
  Calc_Hess true
  # Recalc_Hess 2
end

%method
  Z_tol 1e-10
end
  
%chelpg
  grid 0.1
  rmax 3.0
end

* xyz 1 1
  N(1)   -0.11194134729649     -1.46962666794914     -0.75204866793780
  C(2)   1.06609042120411     -0.71865783424564     -0.29925811541014
  C(2)   1.10497550856945      0.64378370811254     -0.53143121798386
  C(2)   2.09457916490052     -1.38747302399929      0.33585273856708
  C(2)   2.22016203089080      1.35283611575766     -0.11392277418339
  C(2)   3.20231225269360     -0.66484257747155      0.75172720734569
  C(2)   3.26519158524076      0.70136325465607      0.52489896409989
  H(2)   0.28174654029546      1.15089313055958     -1.01973652489612
  H(2)   2.04321333160454     -2.45639112871619      0.50782449264676
  H(2)   2.27022037035142      2.41901681501468     -0.28920915417228
  H(2)   4.01561574955311     -1.17330644708757      1.25133461543098
  H(2)   4.13228605092989      1.26130742374277      0.84848505016975
  H(1)   -0.17371170529693     -2.36545271752699     -0.27591872843086
  H(1)   -1.02809241657504     -0.91950751976961     -0.55833363930500
  H(1)   -0.06779485619154     -1.65843712536819     -1.75141311906961
  O(3)   -2.28942057008758     -0.12132605052586     -0.35709800766790
  H(3)   -2.27107662238215      0.84910986107858     -0.30991391747023
  H(3)   -3.08243412528359     -0.45146059712703      0.10135534730302
  O(4)   -4.46694043719657     -1.22500893087613      0.86459612741124
  H(4)   -4.71030782817893     -1.16413290684102      1.78838154357726
  H(4)   -5.27565927424285     -1.41255399144542      0.38759482855631
  O(5)   -1.92039502058718      2.60078418364117     -0.38847270016659
  H(5)   -1.80031850718001      3.12985392862322      0.40087368900473
  H(5)   -2.38725629573472      3.15887209776341     -1.01168103741888
*