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

geom_59_SP

0 1
 C	 0.385192000	 3.376814000	 0.784351000
 H	 1.464099000	 3.318188000	 0.955962000
 N	 0.104345000	 2.707656000	-0.514020000
 O	-0.405532000	 4.860877000	-0.893847000
 Cu	-0.126533000	 0.650532000	-0.578809000
 C	-0.054502000	 4.840285000	 0.522455000
 H	-0.940618000	 5.138407000	 1.088311000
 H	 0.744563000	 5.566612000	 0.679082000
 N	-0.842609000	 0.919331000	-2.537739000
 O	-0.879416000	 1.842661000	-4.586396000
 C	-0.314816000	 3.591969000	-1.340569000
 C	-0.682210000	 3.430608000	-2.801911000
 C	-0.787270000	 1.984320000	-3.248406000
 C	-1.014762000	 0.416006000	-4.857883000
 H	-0.194365000	 0.123271000	-5.516390000
 H	-1.967860000	 0.265070000	-5.369057000
 C	-0.962440000	-0.247893000	-3.457495000
 H	-1.904071000	-0.754926000	-3.230017000
 C	 0.382150000	-0.822923000	 0.477305000
 C	 0.768495000	-1.779290000	 1.162114000
 C	 1.165855000	-2.836815000	 2.006587000
 C	 0.107211000	-3.345208000	 2.924944000
 C	 2.572678000	-2.659569000	 2.571298000
 O	 3.510698000	-2.999679000	 1.550349000
 H	 2.731788000	-3.303211000	 3.444324000
 H	 2.738461000	-1.618410000	 2.855394000
 O	 1.793386000	-4.337497000	 0.939555000
 C	 3.047195000	-4.027815000	 0.751985000
 O	 3.814131000	-4.556094000	-0.036438000
 C	 0.307882000	-4.551247000	 3.621000000
 C	-1.819515000	-4.285563000	 4.739274000
 C	-0.649603000	-5.019776000	 4.517452000
 C	-1.076621000	-2.621673000	 3.142919000
 C	-2.027478000	-3.087692000	 4.051233000
 H	-1.237550000	-1.687621000	 2.615894000
 H	 1.203967000	-5.132340000	 3.428638000
 H	-0.486515000	-5.958654000	 5.039601000
 H	-2.564982000	-4.648017000	 5.442140000
 H	-2.933757000	-2.511877000	 4.218830000
 C	-0.330168000	 2.656273000	 1.910168000
 C	 0.402935000	 1.999257000	 2.903510000
 C	-1.728897000	 2.552298000	 1.913721000
 C	-0.246576000	 1.248920000	 3.887143000
 H	 1.488487000	 2.058730000	 2.894776000
 C	-2.380340000	 1.804349000	 2.894915000
 H	-2.309706000	 3.041571000	 1.135100000
 C	-1.639405000	 1.148013000	 3.883658000
 H	 0.335582000	 0.734362000	 4.646853000
 H	-3.464413000	 1.727519000	 2.884771000
 H	-2.145262000	 0.558974000	 4.643937000
 C	 0.187634000	-1.204167000	-3.211628000
 C	-0.043101000	-2.440609000	-2.600145000
 C	 1.507075000	-0.804883000	-3.468418000
 C	 1.026172000	-3.260463000	-2.230975000
 H	-1.062862000	-2.744565000	-2.375895000
 C	 2.575681000	-1.627754000	-3.112235000
 H	 1.701393000	 0.162742000	-3.926303000
 C	 2.338321000	-2.854009000	-2.482688000
 H	 0.842417000	-4.195630000	-1.711782000
 H	 3.595010000	-1.304693000	-3.308294000
 H	 3.164505000	-3.479272000	-2.159809000
 C	-2.060881000	 4.096014000	-3.058708000
 H	-2.327376000	 3.991909000	-4.113706000
 H	-2.840283000	 3.624644000	-2.450437000
 H	-2.015379000	 5.158767000	-2.810264000
 C	 0.416700000	 4.145626000	-3.633784000
 H	 1.388416000	 3.660445000	-3.493161000
 H	 0.160062000	 4.117927000	-4.694884000
 H	 0.495190000	 5.188905000	-3.317447000

-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

