%nprocshared=24 %mem=115GB %chk=Nidppf2 #p SCRF(SMD,Solvent=Benzene) B3LYP/genecp EmpiricalDispersion=GD3BJ sp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full Ni(dppf)2 0 1 Ni 3.16961600 20.42083900 6.67148000 Fe 1.04986500 17.95944200 9.44149300 Fe 6.46930800 20.86514400 3.99962100 P 1.80937200 21.16674100 8.32030300 P 2.31948600 18.32875700 6.25766800 P 5.38963200 20.17219600 7.20012300 P 3.25700500 21.84869800 4.91735400 C 0.82634000 19.99102400 9.36619400 C -0.36121200 19.33201300 8.89233000 H -0.76867300 19.41464600 7.89470100 C -0.87704900 18.51688000 9.94031200 H -1.73472100 17.86091900 9.86693200 C -0.01984500 18.65905000 11.07104500 H -0.11172500 18.13426600 12.01317900 C 1.02036600 19.57237200 10.72480600 H 1.83558800 19.86885100 11.36783400 C 2.08215500 17.34962500 7.79624600 C 2.95663600 17.43957000 8.93296500 H 3.79682600 18.10832400 9.01665000 C 2.48612800 16.55068600 9.94076000 H 2.91303800 16.43433900 10.92807300 C 1.31689100 15.90120800 9.44385600 H 0.69002200 15.20942600 9.99191300 C 1.06901500 16.38409200 8.12590000 H 0.22172600 16.12470100 7.50811400 C 6.42504300 19.79159700 5.72867300 C 7.77550800 20.18307000 5.42818100 H 8.38788900 20.84183800 6.02635200 C 8.13342700 19.63588300 4.16169600 H 9.06620500 19.80749100 3.63981400 C 7.01871800 18.89393200 3.66901500 H 6.95525700 18.39265900 2.71230100 C 5.97001900 18.98817900 4.62743600 H 4.98142900 18.57115600 4.53109100 C 4.80590700 22.05251200 3.91627900 C 5.94184600 22.80239600 4.38151600 H 6.02796800 23.27396300 5.35024100 C 6.94730100 22.77598500 3.37296700 H 7.93544000 23.20992200 3.45406800 C 6.45021400 22.01264900 2.27578400 H 6.99084300 21.76623600 1.37109600 C 5.13134800 21.57681200 2.60235200 H 4.50057400 20.96198500 1.97783400 C 2.70080700 22.11391900 9.64553900 C 2.55231600 23.48958200 9.87473700 H 1.79865600 24.05427800 9.33538600 C 3.36608300 24.15006900 10.80001100 H 3.24219800 25.21926100 10.95388500 C 4.32638300 23.44624200 11.52622700 H 4.95874800 23.96145100 12.24383200 C 4.47183100 22.07194500 11.31797900 H 5.21782500 21.51245900 11.87705500 C 3.67846300 21.42033100 10.37674700 H 3.82183600 20.36095100 10.19008700 C 0.35511700 22.29184900 7.97588800 C 0.04125400 22.65860200 6.66555300 H 0.68185500 22.33044800 5.86018200 C -1.08133900 23.43811100 6.37794800 H -1.30024500 23.70375300 5.34678600 C -1.90813200 23.87254000 7.41308100 H -2.78233700 24.48157000 7.19795400 C -1.60832300 23.51589700 8.73251900 H -2.25022800 23.84640400 9.54518200 C -0.49296800 22.72686000 9.00965100 H -0.27839900 22.44103000 10.03558400 C 3.19077400 17.02110100 5.25272800 C 3.02753500 16.93880200 3.85883400 H 2.27485600 17.54635300 3.37103000 C 3.79919000 16.06296700 3.09363300 H 3.65272600 16.01948800 2.01706400 C 4.74614600 15.23929000 3.70676600 H 5.35155300 14.56076700 3.11188400 C 4.88985900 15.28199000 5.09490000 H 5.60477000 14.62885800 5.58956300 C 4.11605500 16.15691500 5.85905200 H 4.23924100 16.16891500 6.93565900 C 0.63046100 18.24111300 5.49336600 C 0.02682500 17.05289700 5.04992600 H 0.56831300 16.11348100 5.11245900 C -1.25996600 17.07252000 4.50937500 H -1.71632200 16.14540700 4.17131500 C -1.96018000 18.27829500 4.39885900 H -2.96117300 18.28937400 3.97516900 C -1.36201800 19.46647000 4.82107700 H -1.88266000 20.41507100 4.72569800 C -0.07411700 19.44026200 5.35632400 H 0.41101200 20.35401200 5.66724900 C 6.05721300 18.84880800 8.33268700 C 6.15208300 19.05111000 9.72061400 H 5.97378600 20.03744700 10.13152300 C 6.50300300 18.00755900 10.57849400 H 6.56879000 18.19148200 11.64816500 C 6.77869200 16.73752200 10.06663400 H 7.04673100 15.92260500 10.73361800 C 6.72766800 16.53322700 8.68637800 H 6.96437800 15.55684100 8.27042300 C 6.37853400 17.57826600 7.82955900 H 6.35185200 17.39927700 6.76110400 C 6.26166100 21.65479600 7.89751300 C 5.55814800 22.86221800 7.91618300 H 4.53825700 22.86267200 7.56021100 C 6.14433600 24.03468900 8.39328800 H 5.57046800 24.95703300 8.39649900 C 7.45344500 24.00697400 8.87626700 H 7.91673200 24.91427300 9.25547000 C 8.16371300 22.80204300 8.88432200 H 9.17974700 22.77194700 9.27013800 C 7.57266500 21.63343300 8.40123900 H 8.12722000 20.70003800 8.43052800 C 2.98038200 23.68798700 5.11807900 C 3.06543700 24.56335000 4.02088100 H 3.25357900 24.16311900 3.02856600 C 2.91660700 25.93873500 4.19263400 H 2.98146300 26.59957600 3.33194600 C 2.69577400 26.46912200 5.46851800 H 2.58745700 27.54240900 5.60174800 C 2.62007600 25.61273400 6.56606800 H 2.45090700 26.00739900 7.56476300 C 2.75761400 24.23489600 6.38347600 H 2.69122200 23.57595100 7.23668400 C 2.04824900 21.44216300 3.56740200 C 2.19929000 20.20087300 2.92877300 H 3.04247000 19.57177700 3.19488500 C 1.28014800 19.76234000 1.97863800 H 1.42163100 18.79993300 1.49297800 C 0.16561500 20.54617700 1.66786600 H -0.56475000 20.19706900 0.94331500 C -0.00230000 21.77752400 2.30076100 H -0.86415800 22.39753200 2.06624800 C 0.93510800 22.22803000 3.23512200 H 0.79379800 23.19823600 3.70045500 Ni Fe P C H 0 6-311+G(d,p) ****