%nprocshared=28 %mem=120GB %chk=Nidppf2_open_BrPh_t_sCBr_s30_t_ossts_bbt #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) Ni(dppf)2 open BrPh triplet - scan C Br together for HA TS - s30 sp triplet - opt oss ts - sp bb t 0 3 Ni -0.73597400 2.35790200 -0.68584100 Fe -4.33965500 0.66664400 2.85285500 Fe 2.48030800 1.26796200 -3.21379400 P -5.79826900 3.84536600 2.68073600 P -2.06309700 0.62969600 0.04479800 P 1.40620900 1.91017600 -0.07848100 P -0.59424600 2.88931200 -2.91866100 C -5.90321500 2.01649900 2.78044900 C -5.93769700 1.16155300 1.62815900 H -5.84180400 1.48982400 0.60326600 C -6.06040900 -0.18790500 2.06812300 H -6.07057200 -1.06066400 1.43189300 C -6.10897100 -0.18372700 3.49456500 H -6.14881700 -1.05753900 4.13261400 C -6.01072700 1.16669600 3.93488900 H -5.96665600 1.49573600 4.96305900 C -2.51738300 0.55198100 1.82594100 C -2.54140400 1.67889400 2.71058400 H -2.43508600 2.70621300 2.40317000 C -2.74993300 1.21464600 4.03982900 H -2.86433600 1.84598100 4.91130200 C -2.86727500 -0.20858400 3.99198600 H -3.07774400 -0.86006800 4.83046700 C -2.74130500 -0.61730900 2.63201600 H -2.79589100 -1.63232400 2.26350800 C 2.38087400 0.87326100 -1.21031300 C 3.75084900 0.99547600 -1.62463000 H 4.43969500 1.75927300 -1.29138500 C 4.00671400 0.00128200 -2.61399000 H 4.93232600 -0.12317200 -3.16110400 C 2.80716100 -0.74737300 -2.81158600 H 2.66526500 -1.54532100 -3.52838200 C 1.80713900 -0.21599600 -1.95126700 H 0.78503800 -0.55410000 -1.87208500 C 0.98747400 2.57291100 -3.80601300 C 2.22650200 3.26564200 -3.56822500 H 2.38888600 4.03155600 -2.82385700 C 3.21270000 2.74409400 -4.45525600 H 4.25415900 3.03714400 -4.48282100 C 2.60585700 1.71504100 -5.23415900 H 3.10384300 1.08727900 -5.96157500 C 1.23992800 1.61268000 -4.84210400 H 0.51990000 0.90646800 -5.22891400 C -4.71793200 4.25202000 4.13105100 C -5.09176400 4.05935900 5.47199300 H -6.09777500 3.72501300 5.70936000 C -4.18662900 4.31433000 6.50281100 H -4.48678600 4.15680600 7.53610200 C -2.89943600 4.77937500 6.20969500 H -2.19687100 4.97853800 7.01514400 C -2.52735700 5.00810700 4.88395800 H -1.54042600 5.39055100 4.64242300 C -3.43692400 4.75019500 3.85436700 H -3.14092900 4.92942900 2.82611200 C -7.46791600 4.30720700 3.34288000 C -7.65954000 5.58703500 3.89269700 H -6.81082300 6.25741900 4.00537800 C -8.92172200 6.00209800 4.31606400 H -9.04593000 6.99209600 4.74802400 C -10.02212900 5.15012900 4.18781300 H -11.00620100 5.47333800 4.51712500 C -9.84665700 3.88104700 3.63408000 H -10.69538300 3.20909300 3.53172600 C -8.58140600 3.46217100 3.21550800 H -8.46006700 2.46778500 2.79545400 C -1.29569600 -1.04097500 -0.18870200 C -1.53712300 -1.82902900 -1.32672700 H -2.30546100 -1.53703300 -2.03201800 C -0.80505200 -2.99591000 -1.56023600 H -1.01226200 -3.58879200 -2.44779100 C 0.18259600 -3.40056800 -0.66056900 H 0.75702700 -4.30413100 -0.84589700 C 0.41854400 -2.63617400 0.48461000 H 1.17988800 -2.93560900 1.19945100 C -0.31353800 -1.47316300 0.72023000 H -0.11506900 -0.89973900 1.61707400 C -3.66926600 0.49776900 -0.85329900 C -4.47187700 -0.65244900 -0.83634200 H -4.15000500 -1.52766200 -0.27979000 C -5.68314500 -0.67849900 -1.52701200 H -6.29587500 -1.57636300 -1.51028900 C -6.11288400 0.44950300 -2.23349800 H -7.05732700 0.42757400 -2.77066500 C -5.32569500 1.60198800 -2.24581900 H -5.64915800 2.48168200 -2.79461100 C -4.10899700 1.62225000 -1.56144100 H -3.48664500 2.51149100 -1.56276300 C 1.65116100 1.09185100 1.55179700 C 0.76602100 1.44546800 2.58132400 H -0.00602000 2.18267500 2.38925300 C 0.83404200 0.81553900 3.82346900 H 0.12272300 1.08442500 4.59833800 C 1.78716200 -0.18221700 4.04731700 H 1.83246900 -0.68632600 5.00906500 C 2.67516500 -0.53777200 3.02839600 H 3.41590500 -1.31522300 3.19837100 C 2.61005500 0.09634900 1.78523400 H 3.28776800 -0.20066400 0.99019700 C 2.42303000 3.44047500 0.10355300 C 1.91814000 4.65018800 -0.39500800 H 0.93549700 4.66993300 -0.85560900 C 2.64769400 5.83222500 -0.25798200 H 2.23299000 6.76331300 -0.63348100 C 3.88505200 5.81959000 0.38811900 H 4.44772200 6.74172200 0.50669000 C 4.38876500 4.62165300 0.90370700 H 5.34456000 4.60987500 1.42130900 C 3.66022100 3.43922900 0.76675100 H 4.04531600 2.51670200 1.19284300 C -0.98639000 4.62197600 -3.43307500 C -0.18616200 5.37960600 -4.30169200 H 0.71370100 4.95095100 -4.72803700 C -0.53963300 6.68969200 -4.63410300 H 0.09646000 7.26176900 -5.30477800 C -1.70488300 7.25815400 -4.11816800 H -1.97807700 8.27750600 -4.37789000 C -2.51957200 6.50703700 -3.26743500 H -3.43088300 6.93620900 -2.85984600 C -2.16001800 5.20466800 -2.92305000 H -2.79334900 4.64081800 -2.24810600 C -1.75903400 1.89854300 -3.95979900 C -1.71874800 0.50417600 -3.81095600 H -1.00327700 0.06717300 -3.12306000 C -2.58772400 -0.31592400 -4.52752700 H -2.53824600 -1.39484500 -4.40426400 C -3.53301900 0.24936500 -5.38758900 H -4.22592100 -0.38640100 -5.93192600 C -3.58219600 1.63526200 -5.54033500 H -4.31164600 2.08361600 -6.21001600 C -2.69466100 2.45673200 -4.83984600 H -2.74109400 3.53185600 -4.97621800 Br -1.71003300 4.31389300 0.34761300 C -0.63009700 5.71386300 1.89178200 C 0.47365600 5.24352500 2.58437200 C -1.17442000 6.96849400 2.11737000 C 1.06194000 6.07146600 3.54985000 H 0.88800300 4.26143700 2.38021800 C -0.58426400 7.78973200 3.08849700 H -2.04664900 7.30490400 1.56100300 C 0.53122900 7.34069300 3.80245400 H 1.93422600 5.72364100 4.09944600 H -0.99827100 8.77587400 3.28865100 H 0.98638100 7.97959200 4.55497900 Ni Fe Br P C H 0 6-311+G(d,p) ****