%mem=20GB
%nprocshared=12
#p scrf=(smd,solvent=generic,read) def2tzvp empiricaldispersion=gd3 m062x

TS cleavage (1a-MeOAc)

1 2
 C                 -0.35994800    3.14414700    0.03520500
 H                 -0.07245300    4.03564400   -0.53726800
 H                 -0.71064700    3.48357400    1.02221100
 C                 -1.48017800    2.36441700   -0.64414100
 C                 -1.71238200    1.13907300    0.18279300
 N                  0.30862300    0.85690700    0.38458000
 C                  0.91776600   -0.27952600    0.23362800
 O                  0.25279500   -1.38607100    0.18093100
 C                  0.83521900    2.19800600    0.20556300
 H                  1.47234200    2.24366500   -0.69162100
 H                  1.44189400    2.51054000    1.06672200
 H                 -1.95046500    1.31692800    1.23268900
 H                 -2.40209300    2.96499100   -0.68656300
 H                 -1.21162800    2.07554600   -1.67114100
 C                 -2.16053800   -0.06259900   -0.37908000
 O                 -1.94199900   -0.46582500   -1.56581800
 O                 -2.53413900   -1.13021600    0.42973900
 C                 -2.56717900   -0.99451700    1.85116700
 H                 -1.57547300   -0.70897600    2.22899000
 H                 -3.32110300   -0.24960500    2.13777800
 H                 -2.85370100   -1.97457100    2.24677900
 C                  2.44746800   -0.43616800    0.06520400
 C                  2.73019800   -0.36882100   -1.44507300
 H                  3.80860700   -0.49669200   -1.62502700
 H                  2.19711700   -1.16881000   -1.98107200
 H                  2.42549000    0.59776500   -1.87355100
 C                  3.27786400    0.61779600    0.81104900
 H                  2.92044200    0.75670700    1.84266100
 H                  4.31994600    0.27018400    0.86159200
 H                  3.28911900    1.59152300    0.30873100
 C                  2.86065100   -1.81572000    0.59631300
 H                  2.64261000   -1.90679200    1.67120100
 H                  2.34285400   -2.62647200    0.07052600
 H                  3.94377100   -1.94312100    0.45462400
 Mg                -1.15115700   -2.16250100   -0.85041000

solventname=dimethoxyethane
eps=7.2
epsinf=1.904



