%mem=16GB %nprocshared=16 #p opt=(modredundant) freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) TS1 0 1 Ni 8.64218100 5.34413000 4.87231900 P 6.95288600 3.92981400 5.47561600 C 5.17060000 4.03410300 4.89453200 H 4.72172600 3.04258800 5.02331600 C 6.82840800 3.67629600 7.32834100 H 6.43504600 4.63790500 7.67702700 C 8.22730100 3.51567300 7.94581800 H 8.67009700 2.57505400 7.60164000 H 8.88285500 4.31621100 7.59684100 C 5.14954900 4.40195600 3.39896100 H 5.67776200 5.35282800 3.26502100 H 5.69519900 3.66277400 2.80856700 C 5.89411500 2.56001900 7.81301300 H 4.89107600 2.67929300 7.39807300 H 6.26602600 1.59169100 7.46180800 C 7.44544700 2.24808500 4.78537600 H 7.02147200 1.44964200 5.39697100 H 6.96744400 2.17856700 3.80721900 C 4.35607600 5.05328100 5.70300300 H 4.31843400 4.77139900 6.75685300 H 4.85766300 6.02109700 5.65844800 C 5.82073300 2.53798100 9.34630500 H 5.35316500 3.46689700 9.69291400 H 5.17416100 1.71949800 9.67583300 C 3.71996800 4.53519700 2.86445100 H 3.74666600 4.82316600 1.80963400 H 3.22340900 3.55867200 2.91186400 C 8.15772400 3.49968000 9.47552700 H 9.15874600 3.35706600 9.89265700 H 7.80620100 4.47678800 9.82624600 C 2.92747900 5.19653600 5.16490100 H 2.38915400 4.25289600 5.31499700 H 2.39337300 5.95635900 5.74279400 C 7.20980900 2.40637900 9.97824200 H 7.13401300 2.44043600 11.06866900 H 7.62805000 1.42509600 9.72328900 C 2.91372900 5.55123600 3.67618000 H 1.88564300 5.60504900 3.30711200 H 3.35019900 6.54745600 3.53855700 P 9.81287100 3.64793100 4.09459400 C 11.56550100 3.40816900 4.70585100 H 11.84429600 2.36615500 4.50876700 C 9.91213600 3.54590500 2.23156100 H 10.52353500 4.41582400 1.96938000 C 8.52128100 3.76593900 1.61379800 H 7.86145700 2.93786700 1.89632900 H 8.07647500 4.67710300 2.02235400 C 11.62056100 3.65798700 6.22419200 H 11.26315600 4.67473800 6.41868200 H 10.94558000 2.98355400 6.75523900 C 10.57627900 2.28856600 1.65674400 H 11.57620400 2.15125900 2.07480300 H 9.99355900 1.40404400 1.93554400 C 8.96321100 2.06880100 4.64153800 H 9.19918400 1.24145600 3.96994500 H 9.40266400 1.81777800 5.60814900 C 12.55178100 4.34172600 3.98111500 H 12.55844900 4.13799100 2.90865600 H 12.21984400 5.37688200 4.10106900 C 10.65578900 2.36455000 0.12571900 H 11.32221200 3.18749700 -0.15648900 H 11.10382700 1.44779100 -0.26858000 C 13.04238600 3.50521300 6.77409800 H 13.04510400 3.71781900 7.84720300 H 13.36660400 2.46376200 6.65874200 C 8.59993500 3.83902800 0.08578400 H 7.59684000 3.95986200 -0.33348800 H 9.17024000 4.73019000 -0.19891300 C 13.97369800 4.18815700 4.53321400 H 14.33970100 3.17694900 4.31497500 H 14.64190600 4.88277400 4.01685600 C 9.27624100 2.59484000 -0.49904600 H 9.36382900 2.68599700 -1.58528700 H 8.64469800 1.71865300 -0.30733500 C 14.02355800 4.42544100 6.04421300 H 15.03939600 4.27376700 6.42054700 H 13.76019100 5.46853900 6.25166300 C 8.37619000 7.24425600 5.62035400 C 8.50763300 7.26822500 7.01933200 C 7.32943300 7.98870800 5.06038500 C 7.59382900 7.93913400 7.82446100 H 9.34835200 6.75899500 7.47632200 C 6.42634500 8.67830100 5.85940700 H 7.24077200 8.04296100 3.98133000 C 6.54293000 8.64599700 7.24761700 H 7.71175600 7.92111000 8.90223200 H 5.62134800 9.23759800 5.39595600 H 5.83222700 9.17765300 7.86882800 C 9.83033300 6.73281900 4.56849200 N 10.65849400 7.39177400 4.04864100 B 78 89 F