%mem=80GB
%nprocshared=24
%chk=BS1-Ni_II_dtbbpy_PhCl_K3PO4-THF-TS1-C2-2e-t3.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Ni(II)(dtbbpy)(Ph)(Cl)(THF)(K3PO4)

0 3
Ni    -0.687831    -1.083299    -0.862236
 C     1.856030     0.543379    -1.163817
 C     0.215670     1.607710    -2.393416
 C     2.617942     1.719104    -1.112556
 C     0.923384     2.805928    -2.397820
 H    -0.749358     1.524127    -2.879839
 C     2.154612     2.891590    -1.721963
 H     3.557534     1.719447    -0.578254
 H     0.499890     3.663224    -2.908993
 C     2.302896    -0.733575    -0.554951
 C     3.616941    -0.946099    -0.143371
 C     4.009152    -2.186024     0.380339
 H     4.344799    -0.151565    -0.245091
 C     1.728067    -2.888104     0.019329
 C     3.024270    -3.175185     0.439871
 H     0.948874    -3.636678     0.063213
 H     3.239198    -4.167397     0.815671
 C    -2.290364    -0.630524    -2.022392
 C    -2.849396    -1.490529    -2.991604
 C    -2.910875     0.636403    -1.931170
 C    -3.951099    -1.136646    -3.781172
 C    -4.018115     1.014384    -2.703887
 C    -4.551465     0.117174    -3.633694
 H    -4.343555    -1.840838    -4.513234
 H    -4.454789     2.005505    -2.586510
 N     0.651928     0.505967    -1.767526
 N     1.361660    -1.696125    -0.457797
 H    -2.499562     1.372427    -1.238481
 H    -5.408628     0.395354    -4.242480
 H    -2.413642    -2.475828    -3.135012
 C     2.898590     4.226074    -1.621744
 C     5.452733    -2.403769     0.836901
 C     4.288381     4.072223    -0.984671
 H     4.228865     3.695585     0.042653
 H     4.926128     3.395398    -1.564475
 H     4.781713     5.049291    -0.949282
 C     3.066409     4.839697    -3.027485
 H     3.636425     4.170062    -3.681354
 H     2.104092     5.045911    -3.505935
 H     3.610427     5.787846    -2.952488
 C     2.055084     5.177583    -0.742104
 H     1.041123     5.304305    -1.137259
 H     1.988666     4.800117     0.287085
 H     2.525771     6.166406    -0.696933
 C     5.794304    -1.366909     1.928843
 H     5.719559    -0.340736     1.553366
 H     5.119290    -1.464686     2.786702
 H     6.820878    -1.520802     2.281177
 C     6.396616    -2.211422    -0.369870
 H     6.176865    -2.939051    -1.159552
 H     6.309341    -1.208002    -0.799780
 H     7.437231    -2.352689    -0.055371
 C     5.669311    -3.811881     1.411514
 H     5.034240    -3.995072     2.285466
 H     5.465799    -4.590626     0.668023
 H     6.712390    -3.919737     1.728188
 P    -0.901977    -0.314067     2.179643
 O    -2.294719    -0.405079     2.865278
 O     0.004492     0.714860     2.906805
 O    -0.241704    -1.751695     2.062258
 O    -1.104195     0.183902     0.669569
 O    -1.083017    -3.552903    -1.160128
 C    -1.986415    -4.597472    -1.535907
 C    -3.357181    -4.231759    -0.929271
 C    -3.009529    -3.162981     0.145873
 C    -1.476371    -3.141209     0.187929
 H    -1.989932    -4.674948    -2.627817
 H    -3.842238    -5.114612    -0.500115
 H    -4.025429    -3.817145    -1.690221
 H    -3.429746    -3.401279     1.129275
 H    -3.412102    -2.195673    -0.171158
 H    -1.170392    -3.977297     0.852287
 H    -0.747531    -2.241500     1.104999
 K    -1.955570     1.578450     4.478241
 K    -3.796736     0.426004     0.975268
Cl    -3.052406     3.310370     2.123899
 K    -0.237163     2.618950     1.071963
 H    -1.621909    -5.550986    -1.120142

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

Ni 0
SDD


