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

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

0 1
 Ni                -0.25073100   -0.63578400    0.62688100
 C                  2.39008600   -0.11562000   -0.16302000
 C                  2.00706300   -2.37467800    0.20206600
 C                  3.68601800   -0.38876100   -0.60755200
 C                  3.28554400   -2.70116600   -0.21510300
 H                  1.30822800   -3.12319800    0.54367500
 C                  4.16398100   -1.69869800   -0.65957800
 H                  4.31896400    0.43599300   -0.90212500
 H                  3.58308100   -3.74354200   -0.20046300
 C                  1.85040000    1.24562200   -0.00698300
 C                  2.54544600    2.40019000   -0.35591200
 C                  2.01386900    3.66466100   -0.05923800
 H                  3.51037900    2.31954400   -0.84085100
 C                  0.13375300    2.49073500    0.92460400
 C                  0.79265700    3.68198500    0.62116000
 H                 -0.79402400    2.47475100    1.49111900
 H                  0.33300700    4.61236500    0.93100800
 C                 -0.86946600   -2.14773600   -0.41129600
 C                 -1.57099200   -3.20229800    0.20635700
 C                 -0.69429500   -2.24653200   -1.80307600
 C                 -2.08801100   -4.27823800   -0.52625600
 C                 -1.23321100   -3.30182700   -2.55537100
 C                 -1.93728300   -4.32415600   -1.91832300
 H                 -2.60988100   -5.08281200   -0.00973900
 H                 -1.09014300   -3.32548900   -3.63359500
 N                  1.54936300   -1.10763100    0.21508400
 N                  0.62908000    1.29047300    0.58243000
 H                 -0.09369600   -1.50263300   -2.33163100
 H                 -2.34851600   -5.15111900   -2.49112400
 H                 -1.68891200   -3.19198100    1.28611100
 C                  5.56308000   -2.05477500   -1.16115000
 C                  2.79067800    4.92894000   -0.43154100
 C                  6.36844500   -0.81415400   -1.57503900
 H                  5.88136000   -0.26553300   -2.38947800
 H                  6.51779000   -0.12609800   -0.73512300
 H                  7.35713100   -1.12462600   -1.92946400
 C                  6.32818200   -2.78906500   -0.03902600
 H                  6.43179200   -2.15165100    0.84663700
 H                  5.82150100   -3.71122100    0.26339200
 H                  7.33260100   -3.05651100   -0.38700600
 C                  5.42577500   -2.98591600   -2.38586000
 H                  4.89131200   -3.90830800   -2.13691500
 H                  4.88325100   -2.48748500   -3.19769900
 H                  6.41906500   -3.26200400   -2.75831300
 C                  3.03666200    4.94715900   -1.95493500
 H                  3.62273900    4.08317900   -2.28561800
 H                  2.08852700    4.94674400   -2.50579500
 H                  3.58998400    5.85172400   -2.23262800
 C                  4.14596600    4.91604500    0.31008800
 H                  3.99679800    4.89702000    1.39564500
 H                  4.75091400    4.04546100    0.03557800
 H                  4.71812500    5.81683200    0.05949700
 C                  2.03060000    6.20571500   -0.04138400
 H                  1.05733100    6.26778900   -0.54150600
 H                  1.86529600    6.26650500    1.04001900
 H                  2.61528400    7.08311600   -0.33827600
 P                 -2.93206900    1.17108400    1.21274500
 O                 -4.37762900    0.59450900    1.22417100
 O                 -2.75797900    2.11806000   -0.01580800
 O                 -2.40753000    1.72507500    2.52803000
 O                 -2.01626700   -0.19901400    0.84896800
 O                  0.06198500   -2.41933400    2.54317000
 C                 -0.38483700   -1.05498700    2.78219700
 C                  0.85999800   -0.31860200    3.37474200
 C                  1.82422000   -1.47778600    3.74058300
 C                  0.92170900   -2.70969900    3.63262000
 H                 -1.38205700   -0.57213800    1.92939900
 H                  0.56454400    0.26276700    4.25309900
 H                  1.34038500    0.37465400    2.68365800
 H                  2.27505800   -1.37153600    4.73301400
 H                  2.63593600   -1.55392100    3.00753600
 H                  0.34052500   -2.84714800    4.56261500
 H                  1.45449600   -3.64069300    3.41301400
 K                 -5.26005400    2.07987900   -0.72696900
 K                 -4.17135300   -1.67033100   -0.03182000
 Cl                -4.48293900   -0.15719000   -2.73257300
 K                 -1.66364500    0.78536700   -1.85841600
 H                 -1.06668600   -1.14668800    3.65564100

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

Ni 0
SDD


