# Pentanol_W_1_z Opt Freq
! wB97X-D3BJ Opt 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 4 16 }   # connect fragment 1 and 2 via atom 4 and 16
  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)         -6.90074        0.91770       -0.44181
C(1)         -5.50764        1.40680        0.26729
H(1)         -7.08339       -0.17326       -0.41023
H(1)         -6.73318        1.11825       -1.49863
C(1)         -8.08893        1.61713        0.20190
C(1)         -5.41654        0.02918        0.55232
H(1)         -5.91755       -0.33191        1.44864
C(1)         -4.63608       -0.93728       -0.23962
H(1)         -5.12112       -1.90996       -0.31617
H(1)         -5.75266        2.07796        1.08183
H(1)         -4.82225        1.81200       -0.46822
H(1)         -8.16850        1.36627        1.26108
H(1)         -9.00782        1.29887       -0.29088
H(1)         -7.99367        2.69823        0.10630
H(1)         -4.35184       -0.54991       -1.21703
H(1)         -3.71562       -1.08759        0.34425
O(2)         -7.18979        0.46953        3.60009
H(2)         -6.91624        0.53343        4.52852
H(2)         -8.15015        0.34128        3.55362  
*