%mem=104GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_rTHF_pl-SqP.chk
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

[NiIII(dtbbpy)(Ph)(rTHF)]+ Optimization

1 2
 Ni                 1.51967600   -0.30712300   -0.05614500
 C                 -1.11336800    0.84192800    0.01310000
 C                  0.47443800    2.51952400    0.11593000
 C                 -2.13871100    1.78295800    0.01356300
 C                 -0.50433400    3.50849200    0.12575500
 H                  1.52564700    2.77564500    0.15148900
 C                 -1.85551000    3.15461200    0.06982600
 H                 -3.16778000    1.45039200   -0.02744100
 H                 -0.19020100    4.54317600    0.17563000
 C                 -1.33983700   -0.61744900   -0.02072100
 C                 -2.60398500   -1.19941500   -0.04858500
 C                 -2.75286900   -2.59337000   -0.05261000
 H                 -3.48191900   -0.56656000   -0.06499000
 C                 -0.33937000   -2.70136700    0.00913300
 C                 -1.57404000   -3.34327200   -0.01440100
 H                  0.58559500   -3.25983100    0.07392900
 H                 -1.59092600   -4.42560200   -0.00025900
 C                  3.02872100    0.81801400   -0.08060400
 C                  3.49964300    1.42857900   -1.26085700
 C                  3.69300800    1.16740800    1.11345800
 C                  4.56644400    2.33436600   -1.25387200
 C                  4.75830500    2.07452200    1.13284400
 C                  5.20341400    2.66310200   -0.05423800
 H                  4.90203700    2.78333300   -2.18718800
 H                  5.24420500    2.31965300    2.07573900
 N                  0.19286300    1.21057400    0.05859100
 N                 -0.20761400   -1.36752500   -0.00459900
 H                  3.37690200    0.71804000    2.05454300
 H                  3.02523000    1.19421400   -2.21338300
 C                 -2.99592200    4.17380600    0.07255200
 C                 -4.14924500   -3.21721000   -0.08724800
 C                 -3.82539100    4.00356800   -1.21860700
 H                 -3.20757200    4.17653200   -2.10717200
 H                 -4.25863500    3.00080500   -1.29668100
 H                 -4.64917200    4.72654600   -1.22958000
 C                 -3.89488000    3.91528600    1.30094700
 H                 -4.33007300    2.91050900    1.28339200
 H                 -3.32704800    4.02290800    2.23214300
 H                 -4.71892100    4.63788800    1.31799400
 C                 -2.47699200    5.61813700    0.13723000
 H                 -1.89915900    5.80177000    1.04995000
 H                 -1.84660900    5.86243600   -0.72513300
 H                 -3.32574400    6.31046100    0.13588800
 C                 -4.87975000   -2.74223900   -1.36191000
 H                 -4.98787800   -1.65289600   -1.38787400
 H                 -4.33757200   -3.05112300   -2.26294200
 H                 -5.88388400   -3.18004500   -1.40051200
 C                 -4.93498900   -2.75739700    1.15994500
 H                 -4.43240600   -3.07744300    2.07978600
 H                 -5.04444000   -1.66839100    1.19475200
 H                 -5.93971200   -3.19551600    1.14930700
 C                 -4.09544100   -4.75253900   -0.09557200
 H                 -3.56159300   -5.13567600   -0.97256200
 H                 -3.60980600   -5.14754400    0.80376500
 H                 -5.11480000   -5.15213700   -0.12565700
 H                  6.03353100    3.36535200   -0.04449500
 C                  2.64467300   -1.85761600   -0.30301500
 O                  2.52566700   -2.71229800    0.87219200
 C                  3.51917200   -3.75022100    0.79976700
 C                  4.50883300   -3.35157300   -0.31468300
 C                  4.14644700   -1.87784100   -0.57226800
 H                  2.15498600   -2.38522000   -1.15342800
 H                  4.00221900   -3.82299200    1.78186300
 H                  3.03431700   -4.71548300    0.58915800
 H                  5.55160700   -3.49764000   -0.01340900
 H                  4.33427300   -3.95096700   -1.21570000
 H                  4.67565500   -1.22832800    0.13249600
 H                  4.39586100   -1.54653000   -1.58598700

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

Ni 0
SDD


