# Hexanol_W_1_n3 OptTS Freq
! wB97X-D3BJ OptTS Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF
! PAL8 defgrid3 VeryTightOpt

%maxcore 4096

%geom				# geometry settings
  # Step qn
  MaxIter 400
  MaxStep 0.05
  Calc_Hess True
  ConnectFragments
    { 1 2 O 7 19 }   # connect fragment 1 and 2 via atom 7 and 19
  end
  TS_Mode {B 7 6}
  end
end

%method
  Z_tol 1e-10
end

%chelpg			# calculate partial charges
  grid 0.1
  rmax 3.0
end

%elprop			# calculate el-static properties
  Dipole true
  Quadrupole true
  Polar 1
end

* xyz 1 1
C(1)         -7.25789        0.71197       -0.07986
C(1)         -5.73484        0.80514       -0.15657
H(1)         -7.54002        0.02412        0.72451
H(1)         -7.64289        0.27995       -1.00973
C(1)         -7.90869        2.07264        0.15641
C(1)         -5.09617       -0.54979       -0.42544
H(1)         -5.01917       -1.14713        0.44475
C(1)         -3.73688       -0.76253       -0.00384
H(1)         -5.42348       -1.08233       -1.31280
H(1)         -3.39693       -1.74925       -0.31772
H(1)         -3.18928       -0.24415        0.79179
H(1)         -5.33974        1.22202        0.77558
H(1)         -5.44414        1.49237       -0.95608
H(1)         -7.51770        2.50390        1.08396
C(1)         -9.42980        1.98092        0.23155
H(1)         -7.61854        2.75531       -0.64882
H(1)         -9.74407        1.32483        1.04700
H(1)         -9.84512        1.58275       -0.69738
H(1)         -9.87502        2.96182        0.40233
O(2)         -2.56026        0.16211       -1.76650
H(2)         -2.19659       -0.40105       -2.47209
H(2)         -1.97286        0.93424       -1.72872  
*