%mem=80GB
%nprocshared=24
%chk=BS1-Ni_I_dtbbpy_Cl_K3PO4-THF-TS-t2-ircF-re2.chk
#P UB3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Opt after IRC of TS

0 2
Ni    -1.433123     0.223584    -1.038092
 C     1.165919    -0.977775    -0.978369
 C    -0.466878    -2.654790    -1.129863
 C     2.142128    -1.963953    -0.689556
 C     0.447977    -3.651213    -0.858334
 H    -1.512743    -2.881689    -1.308265
 C     1.817103    -3.305474    -0.607697
 H     3.159927    -1.642820    -0.511146
 H     0.117610    -4.684192    -0.842297
 C     1.432197     0.431714    -1.030689
 C     2.708230     1.019824    -0.856008
 C     2.889798     2.395424    -0.896646
 H     3.558895     0.372896    -0.675393
 C     0.500903     2.565541    -1.288385
 C     1.727117     3.190626    -1.125204
 H    -0.403666     3.138170    -1.473682
 H     1.779854     4.269942    -1.194929
 N    -0.154852    -1.338520    -1.176784
 N     0.326601     1.232455    -1.238182
 C     2.819960    -4.393269    -0.217210
 C     4.276789     3.007059    -0.648244
 C     2.383581    -5.003723     1.134737
 H     2.424209    -4.248157     1.931287
 H     1.366477    -5.409017     1.086217
 H     3.055254    -5.821227     1.423681
 C     2.836511    -5.502367    -1.291098
 H     1.856109    -5.976115    -1.405576
 H     3.131565    -5.096186    -2.265466
 H     3.554571    -6.284017    -1.015760
 C     4.247262    -3.845973    -0.062387
 H     4.611722    -3.400655    -0.995075
 H     4.309153    -3.087617     0.726725
 H     4.927533    -4.661547     0.207321
 C     5.335348     2.304671    -1.524028
 H     5.423303     1.239182    -1.289112
 H     5.085887     2.397330    -2.587140
 H     6.318822     2.761793    -1.362913
 C     4.647318     2.814540     0.840436
 H     3.971764     3.389521     1.488874
 H     4.603639     1.759082     1.132551
 H     5.663540     3.178340     1.035669
 C     4.312337     4.511264    -0.965452
 H     4.037628     4.709992    -2.007485
 H     3.637759     5.083063    -0.318184
 H     5.325648     4.896673    -0.806010
 P    -1.226277     0.429965     2.163651
 O     0.265535     0.015636     1.887409
 O    -1.260001     1.897123     2.727447
 O    -2.030783     0.502621     0.776141
 O    -1.909356    -0.642534     3.048347
 O    -3.117206    -1.222409    -1.257086
 C    -3.774842    -1.645602    -0.043480
 C    -5.059647    -0.814939     0.008178
 C    -5.364958    -0.495859    -1.479643
 C    -4.160571    -1.078617    -2.237026
 H    -3.992022    -2.721306    -0.128081
 H    -4.866599     0.104197     0.568066
 H    -5.873077    -1.355093     0.502327
 H    -5.422899     0.583101    -1.640235
 H    -6.300797    -0.948699    -1.821200
 H    -3.779417    -0.432794    -3.027315
 H    -4.387838    -2.072343    -2.648944
 H    -3.099991    -1.437884     0.785112
 K     1.268768     2.283355     2.296275
 K    -0.186190    -2.445494     2.349623
Cl    -2.802801     2.052114    -2.067958
 K    -2.876361     2.876803     0.897575

H C N O P Cl K 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD


