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

geom_24_SP

0 1
 C	 0.878690000	 3.698250000	 0.553053000
 H	 1.970187000	 3.631077000	 0.569225000
 N	 0.401000000	 2.891700000	-0.600412000
 O	-0.203008000	 4.990535000	-1.122948000
 Cu	 0.425773000	 0.817828000	-0.508821000
 C	 0.418977000	 5.134182000	 0.188122000
 H	-0.331475000	 5.541915000	 0.869421000
 H	 1.246719000	 5.838874000	 0.089409000
 N	-0.810341000	 0.888851000	-2.218537000
 O	-1.670147000	 1.608617000	-4.166125000
 C	-0.168964000	 3.677935000	-1.435003000
 C	-0.765442000	 3.353880000	-2.791473000
 C	-1.059513000	 1.878986000	-2.990875000
 C	-1.766368000	 0.157214000	-4.263607000
 H	-1.090394000	-0.169346000	-5.058703000
 H	-2.794361000	-0.094750000	-4.527885000
 C	-1.345112000	-0.341329000	-2.859464000
 H	-2.220966000	-0.649104000	-2.278631000
 C	 0.918826000	-0.554137000	 0.702274000
 C	 1.083690000	-1.435247000	 1.545308000
 C	 1.183037000	-2.457614000	 2.576858000
 C	 0.277713000	-3.665415000	 2.362685000
 C	 1.061034000	-1.854721000	 4.003113000
 O	 2.415868000	-1.507548000	 4.341914000
 H	 0.696580000	-2.590038000	 4.727455000
 H	 0.446892000	-0.955721000	 4.026504000
 O	 2.588037000	-2.943534000	 2.642639000
 C	 3.258360000	-2.248353000	 3.583659000
 O	 4.451816000	-2.283971000	 3.739434000
 C	 0.520732000	-4.849918000	 3.072747000
 C	-1.404886000	-5.887378000	 2.035087000
 C	-0.313813000	-5.955389000	 2.907328000
 C	-0.813311000	-3.602005000	 1.490446000
 C	-1.653201000	-4.707640000	 1.330503000
 H	-0.993233000	-2.688639000	 0.933371000
 H	 1.372909000	-4.910568000	 3.743488000
 H	-0.109833000	-6.870878000	 3.456442000
 H	-2.054641000	-6.749005000	 1.905950000
 H	-2.498436000	-4.645964000	 0.649759000
 C	 0.333393000	 3.135601000	 1.851423000
 C	 1.195832000	 2.539389000	 2.776355000
 C	-1.046071000	 3.129796000	 2.103355000
 C	 0.694810000	 1.956169000	 3.943158000
 H	 2.263869000	 2.516401000	 2.575735000
 C	-1.550173000	 2.547838000	 3.266636000
 H	-1.730667000	 3.569713000	 1.381309000
 C	-0.679501000	 1.959812000	 4.191014000
 H	 1.378155000	 1.488822000	 4.646818000
 H	-2.621230000	 2.549308000	 3.451544000
 H	-1.072750000	 1.505442000	 5.096707000
 C	-0.327292000	-1.461175000	-2.839025000
 C	-0.584042000	-2.633064000	-2.121067000
 C	 0.910259000	-1.311641000	-3.480754000
 C	 0.374113000	-3.646686000	-2.046266000
 H	-1.532874000	-2.745858000	-1.602520000
 C	 1.868906000	-2.322416000	-3.409552000
 H	 1.129603000	-0.395154000	-4.023825000
 C	 1.602222000	-3.493705000	-2.692168000
 H	 0.165001000	-4.543758000	-1.470254000
 H	 2.826278000	-2.195183000	-3.908193000
 H	 2.352412000	-4.277649000	-2.631425000
 C	-2.088239000	 4.141980000	-2.973208000
 H	-2.513957000	 3.929850000	-3.956207000
 H	-2.818356000	 3.860444000	-2.206817000
 H	-1.897646000	 5.214245000	-2.896413000
 C	 0.268809000	 3.790952000	-3.867024000
 H	 1.200612000	 3.225963000	-3.759157000
 H	-0.138538000	 3.615976000	-4.866177000
 H	 0.487659000	 4.856932000	-3.757724000

-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

