%nprocshared=8 %mem=20000MB %chk=tmabr.chk #p opt freq 6-311g(d,p) scrf=(smd,solvent=butanone) b97d3 TMABr opt 0 1 N 0.47980086 -4.05097836 0.00000000 C 0.98226486 -4.16316836 1.41861900 H 0.63278786 -5.09393836 1.90166600 H 2.09360586 -4.16629136 1.45176700 H 0.63409886 -3.31865436 2.04105900 C 0.98393386 -5.22369336 -0.80442200 H 0.63751386 -5.17882336 -1.85302000 H 2.09521186 -5.25249536 -0.82057200 H 0.63335186 -6.18471736 -0.38585000 C -1.02995014 -4.04950236 -0.00261000 H -1.43628714 -3.20173436 0.58090900 H -1.43548714 -3.96773236 -1.02855500 H -1.43796514 -4.97795836 0.43989800 C 0.98563086 -2.76766036 -0.61124100 H 2.09702086 -2.73802036 -0.62188500 H 0.63974286 -2.64781336 -1.65410300 H 0.63569086 -1.88325936 -0.04808600 Br 4.41348386 -4.05090336 -0.00013100