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

geom_67_SP

0 1
 C	 0.397373000	 3.313691000	 0.780907000
 H	 1.477444000	 3.226596000	 0.932215000
 N	 0.075823000	 2.651139000	-0.511210000
 O	-0.353200000	 4.818347000	-0.896666000
 Cu	-0.147594000	 0.610171000	-0.608698000
 C	-0.006916000	 4.787101000	 0.521264000
 H	-0.888172000	 5.103875000	 1.084633000
 H	 0.807911000	 5.494515000	 0.681585000
 N	-0.789543000	 0.874164000	-2.571057000
 O	-0.859940000	 1.825898000	-4.602357000
 C	-0.313771000	 3.547057000	-1.340362000
 C	-0.723659000	 3.393221000	-2.791437000
 C	-0.770775000	 1.952204000	-3.264423000
 C	-0.971512000	 0.399924000	-4.893369000
 H	-0.168320000	 0.136902000	-5.584057000
 H	-1.938221000	 0.236516000	-5.374353000
 C	-0.861091000	-0.284662000	-3.507651000
 H	-1.770855000	-0.844092000	-3.274146000
 C	 0.293621000	-0.845511000	 0.475010000
 C	 0.643479000	-1.797016000	 1.199689000
 C	 1.001627000	-2.838954000	 2.039682000
 C	-0.021161000	-3.284738000	 2.998071000
 C	 2.465110000	-2.827648000	 2.453909000
 O	 3.323411000	-3.079122000	 1.359115000
 H	 2.643136000	-3.553469000	 3.256907000
 H	 2.701723000	-1.828640000	 2.834951000
 O	 1.777272000	-4.670241000	 0.848361000
 C	 2.936236000	-4.202509000	 0.591033000
 O	 3.762050000	-4.593273000	-0.232479000
 C	 0.164877000	-4.492410000	 3.702742000
 C	-1.904920000	-4.137616000	 4.898363000
 C	-0.770180000	-4.914894000	 4.643051000
 C	-1.180977000	-2.522972000	 3.245504000
 C	-2.105685000	-2.943733000	 4.197344000
 H	-1.331175000	-1.589738000	 2.713688000
 H	 1.025217000	-5.110878000	 3.470079000
 H	-0.620263000	-5.852398000	 5.171121000
 H	-2.632110000	-4.463574000	 5.637178000
 H	-2.985906000	-2.337800000	 4.393950000
 C	-0.315963000	 2.616839000	 1.922228000
 C	 0.418595000	 1.951158000	 2.909030000
 C	-1.716335000	 2.547910000	 1.951069000
 C	-0.231643000	 1.229649000	 3.913499000
 H	 1.504993000	 1.983328000	 2.880449000
 C	-2.368483000	 1.829035000	 2.953501000
 H	-2.298319000	 3.043429000	 1.177224000
 C	-1.626568000	 1.166608000	 3.937435000
 H	 0.351109000	 0.709054000	 4.668589000
 H	-3.454174000	 1.780771000	 2.964467000
 H	-2.133142000	 0.601794000	 4.715321000
 C	 0.344933000	-1.174929000	-3.283042000
 C	 0.198951000	-2.391063000	-2.606376000
 C	 1.632038000	-0.725500000	-3.609792000
 C	 1.319655000	-3.138823000	-2.236943000
 H	-0.796102000	-2.731752000	-2.329811000
 C	 2.752466000	-1.478086000	-3.255017000
 H	 1.762763000	 0.225688000	-4.121932000
 C	 2.599849000	-2.679947000	-2.556127000
 H	 1.203048000	-4.052624000	-1.662625000
 H	 3.746419000	-1.116947000	-3.507126000
 H	 3.462653000	-3.249277000	-2.226822000
 C	-2.150300000	 3.981928000	-2.970202000
 H	-2.459008000	 3.885804000	-4.014566000
 H	-2.871549000	 3.452123000	-2.338871000
 H	-2.153313000	 5.040097000	-2.698436000
 C	 0.291370000	 4.187429000	-3.655790000
 H	 1.296896000	 3.762247000	-3.568618000
 H	-0.011315000	 4.160560000	-4.704567000
 H	 0.320146000	 5.228066000	-3.324235000

-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

