%nprocshared=24
%mem=100GB
#p b3lyp/gen EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

Ligand

0 1
 C                 -1.50404300    1.01386000    1.02737300
 H                 -1.38011400    0.58945300    2.02988700
 H                 -2.40210900    1.63229100    1.00968600
 H                 -0.63099300    1.64061200    0.81638400
 C                 -1.65074500   -0.07106500   -0.02419900
 O                 -2.62967200   -0.14453200   -0.76497900
 N                 -0.64119700   -0.99522800   -0.10578000
 H                 -0.73007900   -1.63309000   -0.88785600
 C                  0.64663200   -0.92793500    0.54562000
 H                  1.09595000   -1.92452600    0.55751200
 H                  0.53713400   -0.63334800    1.59418400
 C                  1.68192600    0.01611000   -0.06709000
 O                  2.83660000    0.05155900    0.30272600
 O                  1.17540300    0.80820400   -1.02866600
 H                  1.89732400    1.38752600   -1.34221500

-N -C -H -O 0
cc-pVTZ
****

solventname=HFIP 
eps=16.7
epsinf=1.625625



