%chk=\\icnas1.cc.ic.ac.uk\hyl314\Desktop\3rd year lab\Comp TS\Tutorial\Method 3\
# irc=(maxpoints=1000,calcall) pm6 geom=connectivity
integral=grid=ultrafine

Title Card Required

0 1
 C                  2.71980200   -1.20799200   -0.54785900
 C                  1.62577700   -1.54761400    0.16056100
 C                  2.45695000    1.15463900   -0.01055200
 C                  3.15595000    0.18129100   -0.62522500
 H                  3.31453700   -1.94834400   -1.08081900
 H                  1.29174500   -2.58265600    0.23221800
 H                  2.76869700    2.19838300   -0.05950100
 H                  4.06015500    0.39078600   -1.19387800
 C                  1.22945300    0.87466600    0.75436700
 C                  0.51879100    1.88547000    1.28162500
 H                 -0.39816500    1.75121000    1.83754100
 H                  0.79738100    2.92443600    1.18013400
 C                  0.82656900   -0.55003100    0.89333400
 C                 -0.21244500   -0.94130100    1.64999300
 H                 -0.82305900   -0.26473100    2.22998400
 H                 -0.51722400   -1.97203900    1.75808000
 S                 -2.32995400   -0.09196200   -0.92304500
 O                 -2.09984300    1.29509100   -0.86786000
 O                 -3.14762900   -1.02939600   -0.26408800

 1 2 2.0 4 1.0 5 1.0
 2 6 1.0 13 1.0
 3 4 2.0 7 1.0 9 1.0
 4 8 1.0
 5
 6
 7
 8
 9 10 2.0 13 1.0
 10 11 1.0 12 1.0
 11
 12
 13 14 2.0
 14 15 1.0 16 1.0
 15
 16
 17 18 2.0 19 2.0
 18
 19