%nprocshared=28 %mem=120GB %chk=Nidppf2_open_BrPh_t_sCBr_s30_t_ossts_t_ircf_t_oss_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 t - irc f - sp t - opt oss - bb t 0 3 Ni 0.44515000 -0.03035100 -1.04990200 Fe -3.11648700 -1.47568500 2.14904000 Fe 4.02624300 -0.97100000 -3.26653700 P -3.77951600 1.96256100 2.77232100 P -0.68154000 -1.97501300 -0.36450600 P 2.62587200 -0.19539300 -0.27157800 P 0.79849100 0.38554500 -3.34466100 C -4.24929500 0.26394700 2.25166600 C -4.15762800 -0.19524800 0.89628700 H -3.68484600 0.35355700 0.09330800 C -4.70554300 -1.50860900 0.82180500 H -4.73561500 -2.13307300 -0.05926200 C -5.14114600 -1.87688400 2.13082300 H -5.55816900 -2.83472300 2.41587800 C -4.85346900 -0.79531500 3.01333000 H -5.03571500 -0.77499500 4.07916800 C -1.30466000 -2.06512300 1.34820300 C -1.10881400 -1.06860800 2.35853400 H -0.71060900 -0.08482500 2.17891200 C -1.62769100 -1.56266000 3.58681800 H -1.66950900 -1.01453700 4.51664500 C -2.15967800 -2.86515000 3.34837100 H -2.67604100 -3.48354000 4.07152600 C -1.97077700 -3.17721700 1.97202800 H -2.28910800 -4.08293300 1.47465000 C 3.79481300 -1.18541700 -1.24902300 C 5.17344400 -0.93102900 -1.56377600 H 5.73622400 -0.06119900 -1.25571400 C 5.63338000 -1.97199800 -2.42137200 H 6.61337400 -2.02901700 -2.87724600 C 4.55306100 -2.88018100 -2.63638400 H 4.57126300 -3.75215000 -3.27665400 C 3.42256700 -2.40158300 -1.91796100 H 2.44353300 -2.85476500 -1.89192800 C 2.45636900 0.08713900 -4.08097700 C 3.59370000 0.94090700 -3.86767900 H 3.62048200 1.80131300 -3.21403500 C 4.68456200 0.43458800 -4.63057500 H 5.68937200 0.83638900 -4.63850000 C 4.24119600 -0.73683100 -5.31332400 H 4.84803000 -1.38138600 -5.93580100 C 2.87057100 -0.94809600 -4.98350200 H 2.25360500 -1.76564000 -5.32681500 C -2.63254200 1.66591900 4.19970600 C -3.03275300 1.17386000 5.45362300 H -4.08341400 0.97564100 5.64501200 C -2.09384400 0.95232100 6.46206700 H -2.41751400 0.56957700 7.42711000 C -0.74043200 1.22773800 6.23487600 H -0.01110600 1.06290900 7.02423800 C -0.33262800 1.73291500 4.99891500 H 0.70987400 1.97566500 4.81827900 C -1.27528100 1.94977200 3.98944900 H -0.95208300 2.33368900 3.02652400 C -5.32603700 2.48146800 3.65503000 C -5.25742400 3.46281400 4.66056400 H -4.28857000 3.83018400 4.98930700 C -6.41504900 3.96006100 5.25881500 H -6.33563000 4.71011400 6.04202600 C -7.67041600 3.49734100 4.85619800 H -8.57291400 3.88440100 5.32204800 C -7.75414200 2.53495700 3.84866100 H -8.72517100 2.16760200 3.52531100 C -6.59502500 2.03261500 3.25314000 H -6.68075600 1.27933800 2.47558800 C 0.31849700 -3.52525600 -0.42845400 C 0.34003800 -4.38657100 -1.53764700 H -0.35355200 -4.23127800 -2.35581200 C 1.23963200 -5.45444100 -1.59361000 H 1.23683400 -6.11303300 -2.45865700 C 2.13537300 -5.67616700 -0.54586300 H 2.83983500 -6.50209400 -0.59335100 C 2.11370300 -4.83135800 0.56708500 H 2.80363000 -4.98968000 1.39122100 C 1.21143200 -3.77051300 0.62909100 H 1.21040000 -3.12350800 1.50009700 C -2.16931900 -2.32411500 -1.39019600 C -2.79601600 -3.57740800 -1.45832600 H -2.38100200 -4.42332000 -0.91897800 C -3.94930800 -3.74964000 -2.22511600 H -4.42379100 -4.72640900 -2.27445500 C -4.49566400 -2.66823000 -2.92237900 H -5.39445200 -2.80278000 -3.51824900 C -3.88229100 -1.41583100 -2.85272700 H -4.29790200 -0.57154500 -3.39469100 C -2.72323400 -1.24633800 -2.09518400 H -2.24561400 -0.27183700 -2.03798400 C 2.86967500 -0.83273300 1.43441500 C 2.05656200 -0.29984200 2.44531900 H 1.35488600 0.49161600 2.20622400 C 2.13376300 -0.79067200 3.74829700 H 1.48189600 -0.37880600 4.51237800 C 3.02985300 -1.81785000 4.05463600 H 3.08419400 -2.20852300 5.06734500 C 3.85509000 -2.34284500 3.05654200 H 4.55829200 -3.13782700 3.29225800 C 3.77751500 -1.85347600 1.75058800 H 4.40769500 -2.27891600 0.97592500 C 3.41078200 1.46915700 -0.19262000 C 2.77956500 2.54780600 -0.82844200 H 1.81705900 2.40078700 -1.30747800 C 3.35870800 3.81831900 -0.80571500 H 2.85330400 4.64509100 -1.29713300 C 4.56641800 4.02472500 -0.13648800 H 5.01255600 5.01518500 -0.10978500 C 5.18728200 2.96091500 0.52395100 H 6.11299900 3.12359000 1.06931300 C 4.60950000 1.69093100 0.50260900 H 5.08037600 0.87298400 1.04112400 C 0.44559700 2.05133900 -4.05510300 C 0.91956800 2.42973500 -5.32393000 H 1.52024700 1.73771700 -5.90697300 C 0.62353400 3.69087700 -5.83831400 H 0.99625400 3.97437800 -6.81927700 C -0.14861600 4.58933100 -5.09390800 H -0.37474600 5.57370900 -5.49576500 C -0.62453900 4.21868800 -3.83615100 H -1.22291200 4.91044000 -3.24924000 C -0.33043500 2.95438900 -3.31642700 H -0.68932300 2.67562600 -2.33072500 C -0.26007000 -0.73169700 -4.36100600 C -0.10989800 -2.11508000 -4.17703000 H 0.63944000 -2.48071100 -3.48183700 C -0.91782900 -3.01579400 -4.86740700 H -0.78750400 -4.08453700 -4.71814100 C -1.90775300 -2.54524200 -5.73434300 H -2.55171600 -3.24587200 -6.25847200 C -2.07007100 -1.17154800 -5.91522300 H -2.84003900 -0.79793300 -6.58523300 C -1.24859000 -0.26689300 -5.23741500 H -1.38343500 0.79903800 -5.38942000 Br -0.86123600 1.75424200 0.05130800 C 2.80107600 2.77402200 3.11055100 C 3.29367100 3.15217900 4.34157400 C 1.73055800 3.34865400 2.45961100 C 2.64316900 4.22276600 4.97992000 H 4.13922800 2.65202200 4.80706800 C 1.09692500 4.41676600 3.11611200 H 1.36484800 2.99315700 1.50130300 C 1.55318300 4.84765700 4.36577100 H 2.98829500 4.55956100 5.95509800 H 0.23827100 4.89340000 2.64929600 H 1.04989000 5.66849600 4.86929000 Ni Fe Br P C H 0 6-311+G(d,p) ****