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

LCuNu_v2_SP

0 1
 Cu	 0.390011000	 6.917295000	 7.303700000
 N	 1.438019000	 5.503322000	 6.071426000
 C	 2.181473000	 5.869465000	 4.837921000
 H	 3.021724000	 6.508497000	 5.120399000
 O	 1.951361000	 3.528195000	 5.127478000
 O	-0.688596000	 3.276452000	 9.115416000
 N	-0.240711000	 5.353735000	 8.399561000
 C	 2.677068000	 4.496530000	 4.316580000
 H	 2.440096000	 4.303396000	 3.269312000
 H	 3.745057000	 4.340526000	 4.490768000
 C	 1.339303000	 4.227874000	 6.111545000
 C	 0.616482000	 3.341410000	 7.107430000
 C	-0.111811000	 4.092503000	 8.204025000
 C	-1.469770000	 4.135310000	 9.999503000
 H	-1.337416000	 3.781137000	 11.021770000
 H	-2.519511000	 4.041215000	 9.707052000
 C	-0.912347000	 5.541952000	 9.720188000
 H	-1.712218000	 6.273190000	 9.595885000
 C	 1.266870000	 6.630228000	 3.896702000
 C	 1.501994000	 7.978634000	 3.613910000
 H	 2.357050000	 8.478610000	 4.061252000
 C	 0.639589000	 8.688301000	 2.773876000
 H	 0.833376000	 9.736643000	 2.562973000
 C	-0.470759000	 8.053351000	 2.213941000
 H	-1.143554000	 8.604261000	 1.562003000
 C	-0.716028000	 6.705112000	 2.496651000
 H	-1.579350000	 6.205536000	 2.064875000
 C	 0.147606000	 5.999424000	 3.334256000
 H	-0.051332000	 4.952660000	 3.553723000
 C	-0.423411000	 2.486071000	 6.333462000
 H	-0.931753000	 1.809437000	 7.024585000
 H	 0.078713000	 1.894366000	 5.564608000
 H	-1.171680000	 3.126005000	 5.853398000
 C	 1.670710000	 2.419669000	 7.782101000
 H	 1.176274000	 1.723707000	 8.463475000
 H	 2.396510000	 3.011923000	 8.349763000
 H	 2.202827000	 1.848685000	 7.017655000
 C	 0.120678000	 6.070455000	 10.699742000
 C	 1.006850000	 5.208254000	 11.361500000
 H	 0.932659000	 4.132377000	 11.222863000
 C	 2.001267000	 5.722065000	 12.196083000
 H	 2.679379000	 5.043769000	 12.707771000
 C	 2.125032000	 7.104021000	 12.369113000
 H	 2.899914000	 7.505550000	 13.017199000
 C	 1.255272000	 7.966652000	 11.698468000
 H	 1.358129000	 9.041040000	 11.810535000
 C	 0.258702000	 7.454724000	 10.863737000
 H	-0.388545000	 8.131710000	 10.308421000
 O	 0.354692000	 8.779435000	 6.774416000
 S	-0.131468000	 9.956369000	 7.697063000
 O	-1.222337000	 9.519698000	 8.663532000
 C	 1.343295000	 10.167539000	 8.784578000
 C	 1.262598000	 11.095028000	 9.827910000
 C	 2.526831000	 9.465633000	 8.554685000
 C	 2.372381000	 11.316957000	 10.646683000
 H	 0.335147000	 11.634055000	 10.006944000
 C	 3.630641000	 9.675511000	 9.386802000
 H	 2.569626000	 8.753789000	 7.734869000
 C	 3.556388000	 10.603149000	 10.429387000
 H	 2.312225000	 12.038617000	 11.457664000
 H	 4.549284000	 9.118593000	 9.218274000
 H	 4.418098000	 10.772491000	 11.069867000

-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

