%nprocshared=24 %mem=115GB %chk=Nidppf_OA-PhBr_bb #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) Ni(dppf) OA PhBr bb 0 1 C -0.25914400 0.51568400 0.29763400 C -1.67643100 0.54606400 0.16579600 C -2.22950100 -0.53253700 0.94011300 C -1.12717600 -1.22232600 1.54957000 C 0.07972900 -0.57721000 1.15164600 H 0.43984000 1.17026700 -0.20598500 H -2.25757800 1.21995900 -0.45027500 H -1.20004800 -2.11622700 2.15215900 H 1.08174900 -0.89871300 1.40473300 C 0.30043900 -2.05917600 -1.93590700 C -0.28741600 -3.10382400 -1.16126600 C -0.75134800 -1.32536400 -2.55811100 H 1.35645100 -1.83304200 -2.00425200 C -1.70295900 -3.01200400 -1.29284900 H 0.24333000 -3.80972400 -0.53597500 C -2.00150100 -1.90769700 -2.16295400 H -0.64061800 -0.45259400 -3.18643400 H -2.43065800 -3.63800600 -0.79630900 Fe -0.96775400 -1.26251900 -0.50283800 P -4.02241600 -0.86753800 0.97201400 P -3.67870400 -1.30040200 -2.57425400 C -4.15655100 -2.65567900 1.38474200 C -3.67946100 -3.18351100 2.59484900 C -4.75801300 -3.51451900 0.45421300 C -3.75970600 -4.55357700 2.84614000 H -3.26135700 -2.51949500 3.34650200 C -4.83866600 -4.88573600 0.70624200 H -5.17780100 -3.10375700 -0.45774600 C -4.33116800 -5.40789400 1.89780800 H -3.38511800 -4.95384300 3.78463600 H -5.30679800 -5.53813200 -0.02573000 H -4.39514000 -6.47444400 2.09661700 C -4.58100800 -0.05681600 2.52068400 C -5.82094500 -0.43164800 3.06598300 C -3.87794800 1.01508500 3.08916000 C -6.34083700 0.25365700 4.16351300 H -6.38806100 -1.24001500 2.61481900 C -4.40319300 1.69835600 4.18811600 H -2.92147900 1.31890900 2.67402600 C -5.63499000 1.32107000 4.72671700 H -7.30269800 -0.04221000 4.57339300 H -3.84790400 2.52567500 4.62250400 H -6.04430300 1.85605700 5.57951400 C -4.46720800 -2.77964600 -3.32788000 C -5.85945700 -2.90552600 -3.19913100 C -3.74286900 -3.78620100 -3.98637900 C -6.51846600 -4.01267100 -3.73679300 H -6.42142700 -2.15492700 -2.64754600 C -4.40518000 -4.89113800 -4.52258200 H -2.66181500 -3.71289500 -4.06610300 C -5.79325000 -5.00441900 -4.40074500 H -7.59525100 -4.10200900 -3.62332900 H -3.83739100 -5.66674400 -5.02988200 H -6.30549100 -5.86928800 -4.81399400 C -3.29950000 -0.16056700 -3.97294300 C -3.04443400 -0.59920800 -5.28004900 C -3.22698300 1.21052300 -3.68312500 C -2.71758700 0.32027900 -6.27815700 H -3.10954900 -1.65573300 -5.52182700 C -2.88840100 2.12716000 -4.67960300 H -3.46432500 1.55576200 -2.68099000 C -2.63362100 1.68291700 -5.97918900 H -2.52940000 -0.02775800 -7.29038300 H -2.83792800 3.18650200 -4.44256600 H -2.37885200 2.39588500 -6.75880500 Ni -4.91700600 -0.30155200 -0.98162400 C -6.13575200 3.60616300 -1.38858000 C -6.19569700 3.27050300 -0.01712100 C -6.20556600 2.61083500 -2.35018700 C -6.28185800 1.95032800 0.39616100 H -6.15715400 4.05876100 0.73135300 C -6.30897200 1.25443800 -1.96291200 C -6.23900400 0.93493000 -0.58166100 H -6.56848500 0.50470300 -2.70393500 H -6.24793700 2.86434900 -3.40664400 H -6.31639300 1.69294000 1.44767500 Br -7.63648000 -1.02715100 -0.20854300 H -6.08366800 4.65030100 -1.68518400 Ni Fe Br P C H 0 6-311+G(d,p) ****