%mem=104GB
%nprocshared=24
%chk=BS1-Ni_I_dtbbpy_Cl_K3PO4-THF-TS-t2.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Ni(I)(dtbbpy)(K2PO4) - THF: CH activation TS

0 2
Ni    -0.152442    -1.346236     0.278779
 C    -2.706937    -0.049264     0.027021
 C    -2.932221    -2.364295    -0.096000
 C    -4.100769     0.100607    -0.069747
 C    -4.303854    -2.273395    -0.199622
 H    -2.425107    -3.323870    -0.101849
 C    -4.935162    -1.005076    -0.187518
 H    -4.521454     1.096882    -0.051637
 H    -4.884900    -3.184757    -0.288883
 C    -1.766302     1.065226     0.129509
 C    -2.155237     2.411439     0.165661
 C    -1.213411     3.436060     0.254551
 H    -3.209678     2.656175     0.127035
 C     0.471892     1.695966     0.271818
 C     0.138126     3.041991     0.304584
 H     1.503633     1.353756     0.286024
 H     0.937489     3.770269     0.368436
 N    -2.124339    -1.284145     0.011535
 N    -0.445556     0.710416     0.179064
 C    -6.457121    -0.901946    -0.301549
 C    -1.665569     4.898590     0.300242
 C    -6.909086    -1.545530    -1.630564
 H    -6.471128    -1.021126    -2.487989
 H    -6.615053    -2.598559    -1.692858
 H    -8.000787    -1.496258    -1.721755
 C    -7.105312    -1.658323     0.878372
 H    -6.822797    -2.716301     0.886951
 H    -6.803325    -1.220164     1.836715
 H    -8.198249    -1.603687     0.806735
 C    -6.945747     0.554460    -0.274337
 H    -6.680766     1.054659     0.664211
 H    -6.530915     1.137987    -1.104278
 H    -8.037319     0.576568    -0.365902
 C    -2.562014     5.109844     1.539562
 H    -3.449043     4.468285     1.512427
 H    -2.012973     4.887512     2.461877
 H    -2.901464     6.151560     1.586558
 C    -2.471616     5.223334    -0.975537
 H    -1.859554     5.077481    -1.873600
 H    -3.360689     4.590512    -1.065352
 H    -2.804134     6.268037    -0.955982
 C    -0.476735     5.868556     0.386512
 H     0.112548     5.708307     1.296580
 H     0.191144     5.771164    -0.477169
 H    -0.846134     6.899796     0.406790
 P     4.075074     0.032011    -0.785397
 O     3.865474     1.488383    -1.317925
 O     5.140486     0.005636     0.353477
 O     2.649662    -0.319152    -0.036060
 O     4.225225    -0.983311    -1.926009
 O     0.213719    -3.278966    -0.563302
 C     1.501439    -2.563215    -0.856947
 C     2.568245    -3.473211    -0.251722
 C     1.937207    -4.872721    -0.305143
 C     0.484635    -4.559995     0.043668
 H     1.596247    -2.599239    -1.955077
 H     2.744991    -3.217837     0.803289
 H     3.514145    -3.375073    -0.789424
 H     2.384499    -5.585869     0.396089
 H     2.008262    -5.290159    -1.317316
 H     0.345895    -4.479160     1.129035
 H    -0.234745    -5.282389    -0.357461
 H     2.037435    -1.223450    -0.358473
 K     5.663977     2.528489     0.128580
 K     1.889790     0.244895    -2.720973
Cl     0.606021    -1.790889     2.603670
 K     3.551489    -0.968685     2.264840

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

Ni 0
SDD


