%nprocshared=8
%mem=20GB
#p opt=(modredundant,maxstep=7) genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

geom_79

0 1
 C	 0.502310000	 3.312970000	 0.814490000
 H	 1.574210000	 3.210920000	 0.998300000
 N	 0.196160000	 2.646060000	-0.477440000
 O	-0.396400000	 4.777670000	-0.828330000
 Cu	 0.152310000	 0.596670000	-0.616130000
 C	 0.122460000	 4.789750000	 0.536110000
 H	-0.665620000	 5.174230000	 1.186300000
 H	 0.980880000	 5.464150000	 0.559630000
 N	-0.716020000	 0.817970000	-2.469970000
 O	-1.152340000	 1.748530000	-4.460470000
 C	-0.296910000	 3.514610000	-1.282390000
 C	-0.760120000	 3.337580000	-2.714180000
 C	-0.857070000	 1.891070000	-3.155740000
 C	-1.225890000	 0.316800000	-4.730570000
 H	-0.501140000	 0.091710000	-5.515020000
 H	-2.233430000	 0.096800000	-5.092120000
 C	-0.912010000	-0.348640000	-3.371330000
 H	-1.781910000	-0.904170000	-3.001940000
 C	 0.562780000	-0.807670000	 0.535080000
 C	 0.802970000	-1.736520000	 1.331360000
 C	 1.008110000	-2.806690000	 2.191630000
 C	-0.117850000	-3.285390000	 3.019800000
 C	 2.414280000	-3.050260000	 2.618730000
 O	 3.394140000	-2.671180000	 1.690740000
 H	 2.573260000	-4.112850000	 2.759110000
 H	 2.613130000	-2.631800000	 3.593370000
 O	 2.710950000	-4.555290000	 0.652600000
 C	 3.610210000	-3.646520000	 0.661390000
 O	 4.606590000	-3.452700000	-0.021210000
 C	 0.016240000	-4.381540000	 3.890590000
 C	-2.271070000	-4.124780000	 4.638980000
 C	-1.030730000	-4.769250000	 4.742730000
 C	-1.311200000	-2.529190000	 3.101350000
 C	-2.367280000	-2.931790000	 3.915790000
 H	-1.395420000	-1.603780000	 2.542630000
 H	 0.968130000	-4.891300000	 4.012080000
 H	-0.899880000	-5.593510000	 5.439040000
 H	-3.103270000	-4.453280000	 5.261510000
 H	-3.264900000	-2.322660000	 3.985830000
 C	-0.258210000	 2.637690000	 1.941530000
 C	 0.426320000	 1.948490000	 2.948830000
 C	-1.660350000	 2.620820000	 1.936760000
 C	-0.272310000	 1.247830000	 3.936200000
 H	 1.513840000	 1.948170000	 2.950790000
 C	-2.362250000	 1.956600000	 2.940750000
 H	-2.205110000	 3.131160000	 1.145250000
 C	-1.669640000	 1.256330000	 3.934260000
 H	 0.270250000	 0.701640000	 4.704150000
 H	-3.449720000	 1.985080000	 2.950140000
 H	-2.217510000	 0.714160000	 4.702060000
 C	 0.309800000	-1.242430000	-3.328100000
 C	 0.237250000	-2.503720000	-2.726440000
 C	 1.553080000	-0.769620000	-3.772950000
 C	 1.396680000	-3.260000000	-2.505590000
 H	-0.712950000	-2.848590000	-2.322730000
 C	 2.694170000	-1.560250000	-3.644760000
 H	 1.626070000	 0.210030000	-4.230480000
 C	 2.619270000	-2.804330000	-3.006670000
 H	 1.371690000	-4.165330000	-1.895610000
 H	 3.644730000	-1.206370000	-4.036990000
 H	 3.524630000	-3.367890000	-2.787290000
 C	-2.168350000	 3.974790000	-2.870540000
 H	-2.509660000	 3.863380000	-3.902360000
 H	-2.890880000	 3.485390000	-2.209650000
 H	-2.129750000	 5.037860000	-2.623530000
 C	 0.257960000	 4.071180000	-3.625720000
 H	 1.249520000	 3.613590000	-3.551990000
 H	-0.073530000	 4.027680000	-4.667220000
 H	 0.336330000	 5.119920000	-3.324430000

D 3 5 21 23 F
D 20 22 23 21 F
B 21 27 F

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


