%mem=48GB
%nprocshared=24
#p opt=calcfc freq B3LYP/cc-pVTZ scrf=(PCM,solvent=water) empiricaldispersion=gd3bj nosymm

Minima nitrofurantoin

0 1
 C                 -7.74393900   -0.31067800   -0.39713400
 C                 -9.21312500    0.37417900    1.26433700
 C                 -7.95674800    1.21726000    1.38366500
 H                 -8.18828600    2.27318900    1.24886000
 H                 -7.49031400    1.07360900    2.35780300
 N                 -8.99003500   -0.47633300    0.20830000
 H                 -9.65156800   -1.16489700   -0.11731000
 O                -10.20568200    0.43125000    1.94927800
 O                 -7.32022600   -0.93914000   -1.34040800
 N                 -7.11887700    0.70837300    0.30627400
 N                 -5.90341200    1.25769000    0.13090000
 O                 -3.45354200    2.48120700   -0.09930100
 C                 -2.21341700    2.85206000   -0.48390400
 C                 -1.76841400    2.12401300   -1.54938700
 H                 -0.81721600    2.22947300   -2.03747100
 C                 -3.82337200    1.48029600   -0.94389200
 C                 -2.81753500    1.23012900   -1.84915600
 H                 -2.84326400    0.49062200   -2.62986700
 C                 -5.11136200    0.85903300   -0.79984800
 H                 -5.34261800    0.07110200   -1.50386800
 N                 -1.58907500    3.89497200    0.24316700
 O                 -2.20161200    4.40606400    1.17698700
 O                 -0.45806900    4.22098300   -0.11825500

