%chk=\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\SAS_NH3BH3_opt.chk
# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine

NH3BH3 optimisation

0 1
 H                 -1.57158458    1.46288765    0.00000000
 H                 -1.57180658   -0.10438535   -0.90492200
 H                 -1.57186558   -0.10443035    0.90486300
 H                  0.71927942   -0.62672235    0.00006000
 H                  0.71880142    0.94049865   -0.90497800
 H                  0.71881942    0.94058065    0.90492100
 N                 -1.17647058    0.41795665    0.00000000
 B                  0.32377942    0.41795665    0.00000000

 1 7 1.0
 2 7 1.0
 3 7 1.0
 4 8 1.0
 5 8 1.0
 6 8 1.0
 7 8 1.0
 8