%nprocshared=28 %mem=115GB %chk=NidppfPFcPPh22_bb_m06 #p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene) Ni(dppf)(PFcPh2)2 bb 0 1 Ni 0.14228700 0.02144900 0.03699400 Fe 2.05112000 3.41110600 -1.51959500 P 1.38143000 1.52685400 1.23482900 P 0.25841700 0.60865700 -2.18374800 C 2.56095100 2.54601800 0.25262200 C 0.56621100 2.39540100 -2.47829700 C -1.19341600 0.35225700 -3.31991900 C -1.50222700 -0.96398600 -3.69776700 H -0.87870700 -1.77848600 -3.35322300 C -2.59943000 -1.23667800 -4.51149400 H -2.81846800 -2.26575400 -4.78421900 C -3.41467600 -0.19432800 -4.96427900 H -4.27569000 -0.40404200 -5.59360900 C -3.10316500 1.12128300 -4.61551900 H -3.71741200 1.94176400 -4.97841100 C -1.99336300 1.39464200 -3.80874400 H -1.75721400 2.42326100 -3.55622600 C 1.53970900 -0.13066300 -3.32260600 C 1.49646200 0.02874600 -4.71877800 H 0.68530400 0.58835900 -5.17505300 C 2.48071500 -0.53841600 -5.52881700 H 2.43235500 -0.40507000 -6.60673100 C 3.52157600 -1.28261500 -4.96191200 H 4.28283700 -1.72728200 -5.59776800 C 3.56843300 -1.45627200 -3.57874100 H 4.36083400 -2.03894700 -3.11548100 C 2.57958700 -0.88302700 -2.77602900 H 2.60447500 -1.03354000 -1.70888800 C -0.00310800 3.41313900 -1.64428400 H -0.67026800 3.22102100 -0.81776100 C 0.49505700 4.67930700 -2.06605200 H 0.28130000 5.63237300 -1.59981100 C 1.37033100 4.46108100 -3.17281100 H 1.94589000 5.21862000 -3.68906600 C 1.40981100 3.05963800 -3.43540100 H 2.02401400 2.57058100 -4.17768200 C 3.32704900 1.97838000 -0.82348200 H 3.28139200 0.95328800 -1.15301600 C 4.08383800 3.01053400 -1.44519400 H 4.70609500 2.89472400 -2.32281600 C 3.81003500 4.22921600 -0.75819700 H 4.19345900 5.20816600 -1.01546600 C 2.89249400 3.94607800 0.29455700 H 2.48382900 4.67313400 0.97981900 C 0.50614000 2.82410100 2.26094100 C 0.18344900 2.52831600 3.59706500 H 0.48341800 1.58271300 4.03064400 C -0.51975300 3.43449200 4.39012800 H -0.76857400 3.16350600 5.41262000 C -0.88997300 4.68076400 3.87852600 H -1.42222900 5.39550300 4.50075200 C -0.56867100 4.99402300 2.55798700 H -0.85593000 5.95463600 2.13771800 C 0.09997200 4.06892000 1.75328700 H 0.31047200 4.32957700 0.72585900 C 2.56459500 0.95105200 2.56555400 C 2.39796200 -0.31474500 3.13460600 H 1.61969000 -0.96203000 2.75720200 C 3.23115000 -0.76565300 4.15953400 H 3.07409500 -1.75523100 4.58122400 C 4.26278500 0.05006400 4.62450200 H 4.92076000 -0.29567100 5.41761400 C 4.44828800 1.31587500 4.05974800 H 5.25159700 1.95696300 4.41434800 C 3.60370400 1.76506700 3.04407100 H 3.75459500 2.75372400 2.62141200 P -1.98222000 0.30428100 0.81050200 C -2.78809500 1.92312000 0.43792000 C -2.16497800 0.19361500 2.65571900 C -3.31927500 -0.87810100 0.27094600 C -2.90575400 3.05337400 1.31302900 C -3.21055500 2.36713100 -0.86154900 C -1.14239600 -0.45252800 3.35482400 C -3.27204700 0.66377100 3.38086300 C -3.67080900 -0.93907500 -1.08657300 C -3.94862800 -1.77142800 1.15461800 H -2.66773400 3.06086800 2.36517500 C -3.37631000 4.16962100 0.56298500 C -3.55906100 3.74775000 -0.78653700 H -3.27377800 1.76218600 -1.74930400 H -0.29091200 -0.80808500 2.79591300 C -1.20067700 -0.62639600 4.73813000 C -3.32941000 0.51125700 4.76646200 H -4.08176300 1.15765500 2.86101700 H -3.17638600 -0.30153500 -1.80514100 C -4.62749100 -1.84366500 -1.54623200 C -4.89406300 -2.69223900 0.69325900 H -3.70179000 -1.75395200 2.21048000 H -3.59184500 5.15111300 0.96390700 Fe -4.75428000 2.63497100 0.45389300 H -3.94790000 4.34658800 -1.59978900 H -0.38876400 -1.13832100 5.24714500 C -2.29475600 -0.13558400 5.45068400 H -4.18756100 0.89426700 5.31363000 H -4.86870600 -1.86346700 -2.60526000 C -5.24300300 -2.72980800 -0.65852300 H -5.36302600 -3.37552200 1.39715300 C -6.06695200 1.17431900 1.13283000 H -2.34644400 -0.25730200 6.52973200 H -5.98191300 -3.44243400 -1.01513300 C -6.21891800 2.37073400 1.89847300 C -6.32906100 1.48738200 -0.23369800 H -5.75964300 0.20695200 1.50280100 H -6.06050200 2.47377400 2.96405800 C -6.58001800 3.42374100 1.00389200 C -6.65114100 2.87639600 -0.31366800 H -6.24123100 0.79722400 -1.06149300 H -6.72915100 4.46181600 1.27068000 H -6.85747200 3.43032700 -1.22018600 P 0.72773400 -2.15645100 0.22412000 C 0.02935600 -3.22722300 -1.11677500 C 0.24109300 -3.12064000 1.74990500 C 2.53400400 -2.62404200 0.18348200 C -1.36749100 -3.46919300 -1.35067300 C 0.73245300 -3.78534500 -2.23955100 C 1.17156300 -3.48754300 2.73690400 C -1.11017100 -3.41707300 1.98362000 C 3.48819600 -1.61873700 0.37856500 C 2.98346400 -3.94431700 0.01981700 H -2.18569700 -3.17324300 -0.71567700 C -1.51578700 -4.16099200 -2.58783300 C -0.21453100 -4.35659800 -3.13982000 H 1.80319800 -3.77837700 -2.37638500 H 2.22657300 -3.28071700 2.59567300 C 0.76178400 -4.13157600 3.90862900 C -1.51997500 -4.06941200 3.14432900 H -1.85937900 -3.12939600 1.26121700 H 3.15265800 -0.59868500 0.50981500 C 4.85396300 -1.90855100 0.39382700 C 4.34696900 -4.23960900 0.02364200 H 2.26038400 -4.73772900 -0.11526800 H -2.45219100 -4.50432400 -3.00696100 Fe -0.37760700 -5.27374500 -1.30153000 H 0.02214600 -4.88094300 -4.05623800 H 1.50437100 -4.40758500 4.65346300 C -0.58522300 -4.43047700 4.11755000 H -2.57580200 -4.28299600 3.29181600 H 5.57026000 -1.10662100 0.55083800 C 5.28796500 -3.22201500 0.21000100 H 4.67551600 -5.26704500 -0.11380000 C 0.83457800 -6.85734200 -0.72983200 H -0.90289800 -4.93400800 5.02644400 H 6.34979400 -3.45431800 0.21680800 C 0.17739000 -6.30964400 0.41406100 C -0.16708600 -7.29720600 -1.64771100 H 1.90336500 -6.90593900 -0.89229700 H 0.65100600 -5.85511400 1.27260700 C -1.22960900 -6.40809200 0.20141300 C -1.44363000 -7.02233400 -1.06959800 H 0.01040000 -7.72119900 -2.62737500 H -1.99181900 -6.03498000 0.87056600 H -2.40349100 -7.19703100 -1.53774300 Ni Fe P C H 0 6-311+G(d,p) ****