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

geom_36_SP

0 1
 C	 0.731330000	 3.010056000	 0.747618000
 H	 1.809998000	 2.869801000	 0.860276000
 N	 0.327770000	 2.438197000	-0.558971000
 O	-0.216048000	 4.614945000	-0.728929000
 Cu	 0.071780000	 0.308643000	-0.822278000
 C	 0.384651000	 4.519118000	 0.594598000
 H	-0.350468000	 4.874389000	 1.320007000
 H	 1.264269000	 5.166404000	 0.611152000
 N	-0.789335000	 0.774652000	-2.610661000
 O	-1.345867000	 1.878553000	-4.484618000
 C	-0.185206000	 3.374497000	-1.263882000
 C	-0.750049000	 3.312613000	-2.668391000
 C	-0.938238000	 1.904442000	-3.199587000
 C	-1.492927000	 0.480064000	-4.864334000
 H	-0.828662000	 0.293809000	-5.710946000
 H	-2.530315000	 0.323019000	-5.166336000
 C	-1.101313000	-0.305077000	-3.583992000
 H	-1.952571000	-0.869306000	-3.194143000
 C	 0.638296000	-0.987570000	 0.440460000
 C	 0.981914000	-1.748424000	 1.344908000
 C	 1.280084000	-2.559412000	 2.517376000
 C	 0.046468000	-3.211662000	 3.138264000
 C	 2.099158000	-1.782380000	 3.587878000
 O	 3.467052000	-2.096761000	 3.264393000
 H	 1.888786000	-2.139857000	 4.600474000
 H	 1.953130000	-0.705744000	 3.523011000
 O	 2.254382000	-3.612669000	 2.162469000
 C	 3.496932000	-3.225155000	 2.519660000
 O	 4.504624000	-3.812816000	 2.222121000
 C	 0.169971000	-4.395918000	 3.876802000
 C	-2.188879000	-4.320058000	 4.422311000
 C	-0.944524000	-4.950992000	 4.508201000
 C	-1.200871000	-2.582841000	 3.052571000
 C	-2.311883000	-3.133351000	 3.695905000
 H	-1.296715000	-1.664958000	 2.481805000
 H	 1.134397000	-4.889114000	 3.947470000
 H	-0.839248000	-5.877451000	 5.066750000
 H	-3.055388000	-4.752285000	 4.915931000
 H	-3.274590000	-2.633905000	 3.622842000
 C	 0.024144000	 2.319397000	 1.899879000
 C	 0.734165000	 1.960491000	 3.050118000
 C	-1.347128000	 2.035830000	 1.830261000
 C	 0.088424000	 1.325422000	 4.114894000
 H	 1.800096000	 2.168025000	 3.108850000
 C	-1.992468000	 1.394578000	 2.888602000
 H	-1.905602000	 2.293932000	 0.934083000
 C	-1.275289000	 1.035104000	 4.034166000
 H	 0.653731000	 1.048217000	 5.000855000
 H	-3.053103000	 1.168077000	 2.816575000
 H	-1.774985000	 0.526007000	 4.853783000
 C	 0.081816000	-1.237715000	-3.747512000
 C	-0.057452000	-2.610769000	-3.525656000
 C	 1.338100000	-0.725436000	-4.102820000
 C	 1.040777000	-3.464875000	-3.659833000
 H	-1.025625000	-3.012129000	-3.236144000
 C	 2.435641000	-1.575364000	-4.235694000
 H	 1.458879000	 0.343433000	-4.263943000
 C	 2.289024000	-2.948940000	-4.013761000
 H	 0.921256000	-4.529820000	-3.479728000
 H	 3.405780000	-1.167683000	-4.507431000
 H	 3.144821000	-3.611206000	-4.112786000
 C	-2.137264000	 4.009998000	-2.684882000
 H	-2.550183000	 3.985849000	-3.696070000
 H	-2.834534000	 3.504607000	-2.007815000
 H	-2.035327000	 5.050503000	-2.369410000
 C	 0.236807000	 4.067682000	-3.600902000
 H	 1.208743000	 3.563485000	-3.625725000
 H	-0.164099000	 4.110329000	-4.616107000
 H	 0.378984000	 5.087478000	-3.234020000

-C -H -F 0
cc-pvtz
****
-O -N -S 0
aug-cc-pvtz
****
-Cu     0
S   1   1.00
8.1760000              1.0000000
S   1   1.00
2.5680000              1.0000000
S   1   1.00
0.9587000              1.0000000
S   1   1.00
0.1153000              1.0000000
S   1   1.00
0.0396000              1.0000000
P   1   1.00
25.6300000              1.0000000
P   1   1.00
3.1660000              1.0000000
P   1   1.00
1.0230000              1.0000000
P   1   1.00
0.0860000              1.0000000
P   1   1.00
0.0240000              1.0000000
D   3   1.00
41.3400000              0.0465424
11.4200000              0.2227824
3.8390000              0.4539059
D   1   1.00
1.2300000              1.0000000
D   1   1.00
0.3102000              1.0000000
D   1   1.00
0.1010000              1.0000000
****

-CU     0
CU-ECP     2     10
d potential
3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-d potential
4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-d potential
4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036

