%nprocshared=24 %mem=115GB %chk=NiBrRdppf_bHTS_bb #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) TS 11-E Br 0 1 Ni -2.59571800 0.51084300 0.01011500 Fe -0.28786200 3.48651800 -1.81099400 P -1.31750500 2.08288400 1.13132000 P -1.78284500 0.46131200 -2.00765200 C -0.07359400 3.05812100 0.19296900 C -1.47375700 2.10279900 -2.73161200 C -2.86325600 -0.41924800 -3.19355200 C -3.28176400 -1.71851800 -2.86955100 H -2.98418600 -2.16327400 -1.92348700 C -4.08785000 -2.43310000 -3.75215900 H -4.41064700 -3.43842700 -3.49473100 C -4.49137300 -1.85392400 -4.95935500 H -5.12837500 -2.40896900 -5.64276600 C -4.08217400 -0.55933400 -5.28060100 H -4.40117700 -0.10152300 -6.21304900 C -3.26817400 0.15890100 -4.40133500 H -2.96338600 1.17089800 -4.64898700 C -0.18079800 -0.43354300 -2.20120300 C 0.36153400 -0.69783400 -3.46855500 H -0.17720300 -0.39322000 -4.36162000 C 1.57341900 -1.37869300 -3.58928500 H 1.98321600 -1.57935700 -4.57555600 C 2.24987200 -1.81745100 -2.44692800 H 3.19049200 -2.35280200 -2.54422300 C 1.69997500 -1.58863000 -1.18417800 H 2.20120500 -1.95213300 -0.29106500 C 0.48820300 -0.90587000 -1.06353900 H 0.04508600 -0.75474300 -0.08416900 C -2.24881400 3.27072200 -2.40849800 H -3.10150400 3.27439600 -1.74427300 C -1.67272000 4.38346200 -3.07906700 H -2.00417000 5.40986000 -2.99430200 C -0.54327600 3.92534700 -3.82185200 H 0.13538000 4.54164400 -4.39714600 C -0.41455100 2.52203100 -3.61339500 H 0.37769900 1.89626100 -3.99717400 C 1.03806700 2.55528400 -0.57337300 H 1.30896600 1.51893700 -0.70734500 C 1.68085200 3.65572500 -1.21152000 H 2.52332400 3.58677000 -1.88715300 C 0.96973400 4.84272600 -0.86944300 H 1.17593600 5.83909600 -1.23756400 C -0.10481700 4.48072800 -0.00729200 H -0.85043500 5.15111800 0.39466400 C -2.20791500 3.41487300 2.03588900 C -1.54722100 4.26483900 2.94139600 H -0.48625800 4.13011900 3.13376500 C -2.24938400 5.27483900 3.59534600 H -1.73308000 5.92683500 4.29513300 C -3.61698000 5.44805700 3.35069500 H -4.16303300 6.23677900 3.86185100 C -4.27604800 4.60789300 2.45358600 H -5.33719200 4.73666800 2.25865600 C -3.57603300 3.59037300 1.79719300 H -4.08695000 2.94018300 1.09236700 C -0.32463600 1.28624300 2.48124100 C -0.87206400 1.15463400 3.77002500 H -1.80370400 1.65467000 4.01567500 C -0.22952100 0.39297200 4.74782200 H -0.67561000 0.30306700 5.73461000 C 0.97709500 -0.24863600 4.46217700 H 1.47500400 -0.84419500 5.22221900 C 1.54115300 -0.10993000 3.19239000 H 2.48693800 -0.59221100 2.95908200 C 0.89644100 0.64674200 2.21270600 H 1.35627000 0.73272300 1.23679800 H -2.06031000 -0.81329700 -0.32232300 C -3.51510100 -0.12449300 1.82416500 C -3.47132000 -1.27138000 1.04538100 H -4.39562500 0.50639200 1.79509600 H -2.86567000 -0.02958200 2.68736600 H -4.29847200 -1.44541500 0.35971800 C -2.56684300 -2.42584600 1.27849300 C -2.87799600 -3.66503800 0.69988200 C -1.38986900 -2.31678200 2.04058000 C -2.03957900 -4.76806200 0.87596800 H -3.78480700 -3.76199700 0.10660400 C -0.55414900 -3.41546100 2.21402500 H -1.11271100 -1.36253000 2.47411300 C -0.87299700 -4.64799300 1.63208000 H -2.29897200 -5.71968800 0.41947300 H 0.35358400 -3.30404600 2.80166700 H -0.21688100 -5.50372000 1.76635300 Br -4.86574100 1.39144400 -0.85848100 Ni Fe Br P C H 0 6-311+G(d,p) ****