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

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

1 2
Ni    1.3789761438    -1.4254670136    -0.0627790058
C    -0.4051481103    0.7737009223    0.0188143128
C    1.8003472267    1.5227005046    0.0705523805
C    -0.865343488    2.0841653753    0.0069818492
C    1.3916875308    2.8507758776    0.0588930895
H    2.8505237243    1.2672498217    0.096601992
C    0.0295138355    3.1662277113    0.0138734101
H    -1.9314059225    2.265192016    -0.0225279971
H    2.1543743177    3.6176079076    0.0762435756
C    -1.295581124    -0.4046535367    -0.0059677055
C    -2.683083346    -0.3357748273    0.0298506812
C    -3.4556447506    -1.509643489    0.0126325767
H    -3.1701652753    0.6293912637    0.0754119039
C    -1.3685619913    -2.7253069468    -0.0905045804
C    -2.7598326104    -2.7224851558    -0.0531343144
H    -0.8040010978    -3.6496440484    -0.1400895416
H    -3.2764532417    -3.6726037936    -0.0745591577
C    3.2847325529    -1.1344872568    0.0264839263
C    3.9848571804    -0.906269699    -1.150510308
C    3.8567139948    -1.0283489545    1.2870280493
C    5.321816863    -0.4944561618    -1.0499815551
C    5.1946224687    -0.6145613715    1.3687892428
C    5.9209957153    -0.3464727664    0.2047547614
H    5.8879575974    -0.299097268    -1.9562731635
H    5.6607315997    -0.5107482649    2.3444967382
Cl    1.8687139952    -3.5572505702    -0.2702571315
N    0.9303617949    0.5013037158    0.0434288712
N    -0.652146769    -1.5961178967    -0.0642338508
H    3.2935239787    -1.243816274    2.190621011
H    6.9584054899    -0.0335383263    0.275136404
H    3.5204657708    -1.0315101859    -2.1241066038
C    -0.4977361104    4.5985071767    -0.0451234945
C    -4.9802944255    -1.4207137566    0.0734692646
C    -1.2917732761    4.7735132963    -1.3602754949
H    -0.650991611    4.5982115463    -2.2311877698
H    -2.1420110451    4.0871507171    -1.4179350995
H    -1.678801998    5.7960622411    -1.4205061753
C    -1.4318552732    4.8451513063    1.1605441586
H    -2.2941127089    4.1715656573    1.1556470379
H    -0.896226174    4.7105193736    2.1063618012
H    -1.8093355017    5.8723442407    1.124608026
C    0.6388592268    5.6317244946    -0.0115414994
H    1.2232537304    5.5624092147    0.9119571742
H    1.3189244265    5.5164681382    -0.8621548619
H    0.2118377591    6.6379269171    -0.0612221134
C    -5.4830188453    -0.5874868658    -1.1267481945
H    -5.0908856688    0.4340531041    -1.1084825528
H    -5.1918889816    -1.0507368539    -2.0756189821
H    -6.5760137431    -0.5271184642    -1.0973597836
C    -5.3826732906    -0.7222364324    1.3923177193
H    -5.0319456303    -1.2906791237    2.2604088751
H    -4.9736613214    0.2906156122    1.4587705743
H    -6.4738233388    -0.6490353801    1.449758515
C    -5.642995577    -2.8062705984    0.026640853
H    -5.4035450099    -3.3410370452    -0.8986045536
H    -5.3443985679    -3.4298657651    0.8760462755
H    -6.7297990977    -2.6858450598    0.0693634404

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

Ni 0
SDD


