%nprocshared=24 %mem=120GB %chk=Nidppf2_open_e2PhBr_sCBr_s12ts_bb #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) Ni(dppf)2 eta-PhBr scan C-Br apart for OA TS - s12 as ts - bb 0 1 Ni -2.44102200 2.26288600 0.49778500 Fe -7.06038700 2.24983000 2.30160400 Fe 1.09069700 -0.25813500 -0.36705800 P -7.37113500 4.69546900 -0.19197600 P -4.01779300 0.70874100 1.21104100 P -0.57610800 2.03008700 1.72066900 P -1.92873700 -0.44913500 -1.96514800 C -8.03574900 3.31843800 0.81462600 C -7.91738600 1.93939800 0.43820600 H -7.39216000 1.57266300 -0.43040600 C -8.57201100 1.14185900 1.41890200 H -8.61078000 0.06157100 1.42938300 C -9.10563100 2.01887400 2.41194500 H -9.61406400 1.71810800 3.31923200 C -8.77650600 3.35515400 2.04461100 H -8.99115200 4.24537400 2.61842900 C -5.09648800 1.55979900 2.42361300 C -5.13740800 2.97879000 2.63258900 H -4.59937200 3.72186600 2.06292800 C -5.97240100 3.24878300 3.75086200 H -6.22877000 4.23575000 4.11205200 C -6.45385100 2.00080800 4.25262100 H -7.14792900 1.86883400 5.07258400 C -5.92807800 0.96107800 3.43228900 H -6.11434900 -0.09807400 3.54457200 C 0.44255300 0.54119600 1.41783000 C 1.87809200 0.43844200 1.41311300 H 2.56453500 1.26845300 1.49354000 C 2.22984000 -0.92859900 1.23177100 H 3.23574900 -1.31634500 1.13797000 C 1.02397300 -1.68523700 1.13649000 H 0.95559400 -2.75248400 0.97389700 C -0.07547200 -0.78655900 1.24488600 H -1.11936400 -1.05333800 1.19030000 C -0.11070000 -0.30108700 -2.03565300 C 0.48176700 0.99815200 -1.86912300 H -0.07762000 1.90945900 -1.69716900 C 1.89887400 0.85884500 -1.91510700 H 2.62514500 1.64900400 -1.77962900 C 2.19798300 -0.52275500 -2.10480000 H 3.18692800 -0.96151400 -2.13398100 C 0.96760900 -1.23512400 -2.19469100 H 0.86995900 -2.30291500 -2.32474900 C -7.10517400 5.98614800 1.10289300 C -8.14912000 6.65721500 1.76305700 H -9.17845400 6.48612400 1.45956700 C -7.86982400 7.54825200 2.79972100 H -8.68498700 8.06111000 3.30469300 C -6.54581300 7.78342700 3.18803300 H -6.33242500 8.47617900 3.99827200 C -5.50127200 7.14132500 2.52096300 H -4.46411400 7.31567100 2.79333900 C -5.78221600 6.25692900 1.47687900 H -4.95271300 5.78554000 0.95986300 C -8.91630100 5.30826800 -1.00999500 C -8.90013700 6.58588900 -1.59704900 H -8.01690300 7.21303000 -1.49871800 C -10.01086300 7.06815000 -2.28774300 H -9.98264000 8.06255900 -2.72611500 C -11.15628600 6.27706800 -2.41640300 H -12.02185000 6.65172200 -2.95645500 C -11.18029000 5.00391400 -1.84576000 H -12.06771300 4.38236800 -1.93745100 C -10.07025000 4.52251600 -1.14646200 H -10.10793200 3.53344300 -0.69931900 C -3.53538300 -0.80553300 2.15446000 C -3.44035900 -2.06286300 1.53614700 H -3.72536300 -2.19028600 0.49961200 C -2.97398400 -3.17048400 2.24830000 H -2.91203700 -4.13012800 1.74538500 C -2.58816900 -3.04017400 3.58269300 H -2.22158800 -3.90236000 4.13365600 C -2.67994400 -1.79371600 4.20576900 H -2.38010600 -1.67078300 5.24228100 C -3.15132300 -0.68694400 3.50107700 H -3.21972400 0.26801800 4.00657600 C -5.15621800 0.04971500 -0.08337500 C -6.10705600 -0.94853400 0.17819000 H -6.16871900 -1.39233300 1.16707800 C -6.97316500 -1.37900400 -0.82701100 H -7.70430200 -2.15423100 -0.61305500 C -6.90365200 -0.81525200 -2.10583000 H -7.57986200 -1.15281400 -2.88664100 C -5.96259300 0.18078600 -2.37414100 H -5.88667000 0.61945100 -3.36497100 C -5.09454500 0.60776100 -1.36601700 H -4.36803500 1.38361200 -1.56807400 C -0.97689000 1.86623800 3.51329600 C -2.03554300 2.63113900 4.02740000 H -2.55655000 3.32707500 3.38048200 C -2.41267800 2.50479300 5.36490000 H -3.24289900 3.09500900 5.74232000 C -1.73834800 1.61075100 6.20108100 H -2.03802600 1.50321800 7.24031900 C -0.67555700 0.85594300 5.69730800 H -0.14478700 0.16195400 6.34404800 C -0.29386700 0.98241200 4.36035700 H 0.52373900 0.38122200 3.97603200 C 0.70118300 3.36001200 1.69326000 C 1.49119300 3.53460800 0.54699400 H 1.36607400 2.86717100 -0.29424200 C 2.45026900 4.54597600 0.48753100 H 3.05313800 4.66450400 -0.40933600 C 2.62952700 5.40270600 1.57555200 H 3.37157000 6.19524700 1.53088800 C 1.84749500 5.23595400 2.71943000 H 1.97363800 5.90198100 3.56844300 C 0.88837500 4.22438500 2.77913200 H 0.27678400 4.12331800 3.66774000 C -2.37688500 -0.15542200 -3.73770600 C -2.29568900 -1.12325200 -4.75109900 H -1.96769400 -2.13095300 -4.51256600 C -2.64860600 -0.80311900 -6.06251800 H -2.58467800 -1.56170600 -6.83864800 C -3.07997300 0.48849200 -6.38085600 H -3.35602600 0.73358900 -7.40316700 C -3.15336200 1.46006500 -5.38135600 H -3.48375600 2.46870600 -5.61585400 C -2.80708800 1.13717600 -4.06767600 H -2.86842500 1.89908400 -3.29811100 C -2.30555600 -2.24252700 -1.77638600 C -1.47613000 -3.15161600 -1.10182900 H -0.50455700 -2.83364800 -0.74876600 C -1.89800600 -4.46059100 -0.85564500 H -1.23243400 -5.14809200 -0.33920000 C -3.16742400 -4.88135700 -1.25317400 H -3.49721100 -5.89742300 -1.05408400 C -4.01340000 -3.97883000 -1.90495600 H -5.01075500 -4.28521800 -2.20916600 C -3.58780000 -2.67804100 -2.16662700 H -4.26334700 -1.99127400 -2.66631800 C -2.23158600 3.88293500 -0.34594600 C -1.28347800 4.36633100 -1.27351400 C -3.58913500 3.73513700 -0.72583400 C -1.67602100 4.60850700 -2.57950200 H -0.26449600 4.54563900 -0.95214800 C -3.96765600 4.01435100 -2.06371500 H -4.39117600 3.65000000 0.00094100 C -3.02188600 4.43952400 -2.97975600 H -0.93772200 4.94205900 -3.30521500 H -5.02154400 3.96664200 -2.32429900 H -3.31486600 4.68050500 -3.99820100 Br -2.19674600 5.47041400 1.66632800 Ni Fe Br P C H 0 6-311+G(d,p) ****