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

%maxcore 4096

%geom				# geometry settings
  Step qn
  MaxIter 300
  # MaxStep 0.1
  Calc_Hess True
#  ConnectFragments
#    { 1 2 O 20 22 }   # connect fragment 1 and 2 via atom 0 and 15
#	{ 2 3 O 22 25 }
#  end
end

%chelpg			# calculate partial charges
  grid 0.1
  rmax 3.0
end

%method
  Z_tol    1e-10
end

* xyz 1 1
  C     -3.718097   -1.369352   -0.077746
  C     -2.372878   -1.614300   -0.063328
  C     -1.491386   -0.517880   -0.016576
  C     -1.971553    0.811278    0.015615
  C     -3.374966    1.020793   -0.000561
  C     -4.224238   -0.046005   -0.046310
  H     -1.982986   -2.624983   -0.086936
  C     -1.034111    1.863706    0.062685
  H     -3.753467    2.035496    0.024102
  H     -5.295231    0.111345   -0.058706
  C      0.319982    1.611694    0.076982
  C      0.743162    0.288244    0.043589
  H     -1.396121    2.885538    0.088200
  H      1.059186    2.398549    0.113843
  N     -0.139258   -0.699794   -0.000448
  H      0.270767   -1.634188   -0.020953
  H     -4.411537   -2.200554   -0.113629
  C      2.181879   -0.194475    0.054657
  O      2.392178   -1.385716    0.022323
  O      3.039945    0.777690    0.100490
  H      3.995583    0.406643    0.127223
  O      5.357449   -0.231369    0.212233
  H      5.388917   -1.181688    0.085482
  H      6.220567    0.138494   -0.052864
  O      7.822029    0.762454   -0.452950
  H      8.410228    1.169302    0.186955
  H      8.193559    0.948258   -1.317757
*