%nprocshared=8 %mem=20000MB %chk=ts_ep_aHC.chk #p opt=(calcfc,ts,noeigentest) freq 6-311g(d,p) scrf=(smd,solvent=butanone) b97d3 TS for concerted Epox <-> aHC -1 1 C 0.35915400 -0.19405900 -1.95790800 C -0.04939400 0.51865500 -0.69412800 C 0.30183400 -1.73229700 -2.00699800 H 1.37214900 0.15471500 -2.19781800 C -0.66783100 0.02035200 0.55765100 C -0.10941700 -1.07284200 1.48304700 H -0.84625200 0.87879900 1.22442100 C 1.36139200 -2.39310600 -1.17380700 H 0.42283900 -2.02758400 -3.05829200 H -0.69993200 -2.03885300 -1.68869700 C 1.20094600 -2.74378600 0.10919900 H 2.33579700 -2.53979700 -1.64536700 C -0.04996500 -2.50464600 0.90993200 H 0.90265100 -0.74793600 1.77264200 H 2.05173900 -3.16306800 0.65069000 H -0.07286200 -3.20233000 1.75843800 O -0.99077800 -1.03196600 2.63270500 H -1.88909115 -0.97378697 2.27976006 H -0.28558900 0.20263200 -2.75700700 H -0.96127700 -2.67213500 0.32230500 O -1.00715470 -0.31385907 -1.35330534 C -2.91851911 -0.46195558 -0.56624158 O -2.78291274 -1.11436268 0.41867455 O -3.52328748 0.16486938 -1.37223382 H -0.30258444 1.54175908 -0.87866156 Br 1.37643735 1.47376985 1.24215336