%nprocshared=24 %mem=115GB %chk=Nidppf_BrCH2CH2Ph_HA_g1_ossts_ircf1_oss_bb #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) Ni(dppf) - bromide abstraction from BrCH2CH2Ph - guess 1 - sp triplet - oss ts - irc fwd - sp t - oss - bb 0 1 Ni -2.87659100 1.15643700 0.00273600 Fe -1.33881600 3.94039400 -2.41019400 P -1.56019700 2.66035200 0.77314700 P -2.57081300 0.77015300 -2.07526600 C -0.69710100 3.73537500 -0.45108800 C -2.51404000 2.35258500 -2.99377000 C -3.65549100 -0.27250700 -3.16460400 C -4.05438200 -1.52006900 -2.65603200 H -3.74047200 -1.80669300 -1.65394500 C -4.84056200 -2.38411800 -3.41645200 H -5.14042900 -3.34550300 -3.00782100 C -5.25422800 -2.00775400 -4.69866000 H -5.87477700 -2.67610100 -5.28941000 C -4.87675600 -0.76478500 -5.20935300 H -5.20131200 -0.46232600 -6.20189200 C -4.07996800 0.09810700 -4.44863400 H -3.78847700 1.06138900 -4.85702700 C -0.92774800 -0.00453700 -2.45719500 C -0.55341800 -0.40142400 -3.75020600 H -1.25668100 -0.29872300 -4.57220400 C 0.71150100 -0.94196300 -3.98791600 H 0.99085300 -1.23931500 -4.99558200 C 1.61361300 -1.10904800 -2.93323400 H 2.59723600 -1.53211000 -3.12001300 C 1.24052800 -0.74465400 -1.63759000 H 1.92902200 -0.88292700 -0.80797300 C -0.02378400 -0.20013500 -1.40206800 H -0.31592100 0.08630000 -0.39554000 C -3.33134000 3.47197900 -2.61330700 H -4.01952300 3.47280600 -1.77795300 C -3.01239200 4.57443900 -3.45686100 H -3.42656700 5.57147600 -3.38421300 C -1.99366900 4.15261000 -4.36416400 H -1.49824700 4.77552400 -5.09786700 C -1.68562500 2.78831000 -4.08292600 H -0.91591400 2.19831700 -4.56044200 C 0.31535400 3.29972500 -1.37295000 H 0.71432700 2.29783900 -1.44178200 C 0.66551400 4.39917400 -2.21050300 H 1.37229200 4.37010800 -3.02966000 C -0.13346500 5.51813800 -1.82789300 H -0.14114200 6.48963700 -2.30499300 C -0.96755200 5.11256300 -0.74386700 H -1.71122900 5.72024300 -0.24731900 C -2.34850100 3.96741200 1.82380400 C -1.63709700 4.81533400 2.68523600 H -0.56195700 4.70254600 2.79075500 C -2.30359100 5.80035300 3.41563600 H -1.74333800 6.44747100 4.08585800 C -3.68671300 5.95709400 3.28584700 H -4.20297100 6.72610900 3.85461700 C -4.40349900 5.11817100 2.42980100 H -5.48010900 5.23021200 2.32974500 C -3.73771200 4.12401800 1.70942300 H -4.28979000 3.44870300 1.06030800 C -0.13819800 2.06287500 1.79319600 C -0.31896300 0.85307200 2.48236400 H -1.26902600 0.33163600 2.38317200 C 0.70580100 0.31875400 3.26461400 H 0.55082300 -0.61887800 3.79217800 C 1.93106100 0.98346700 3.35874100 H 2.73339400 0.56577500 3.96138400 C 2.12572100 2.18232000 2.66798300 H 3.07994000 2.69916200 2.73279800 C 1.09887500 2.71880000 1.88861300 H 1.26428100 3.64286200 1.34215700 C -6.06635000 -0.32040100 0.33076300 H -5.66777100 -1.13057300 -0.28020200 H -6.80819900 -0.69717200 1.03792100 C -6.57617000 0.84017000 -0.51580000 H -5.73739300 1.21788000 -1.11304500 H -6.90139600 1.65237900 0.14604400 C -7.71366000 0.38254600 -1.40346600 C -7.46618000 -0.02303100 -2.72056200 C -9.02388900 0.31062800 -0.90942500 C -8.50411800 -0.49135700 -3.52698100 H -6.45759300 0.03031600 -3.11465600 C -10.06430900 -0.15534600 -1.71425800 H -9.22884500 0.62768400 0.11141800 C -9.80622600 -0.55984500 -3.02694400 H -8.28879600 -0.80160400 -4.54603800 H -11.07580200 -0.20016900 -1.31869200 H -10.61586400 -0.92234900 -3.65496400 Br -4.50130600 0.33072100 1.45161800 Ni Fe Br P C H 0 6-311+G(d,p) ****