%nprocshared=12
%mem=20GB
#p b3lyp genecp scrf=(smd,solvent=tetrahydrofuran) nosymm guess=always empiricaldispersion=gd3 int=grid=ultrafine scf=xqc

LCu1_R1_v1a_SP

0 1
 C	 5.028164000	 12.874887000	 4.512581000
 H	 6.036353000	 12.456913000	 4.568001000
 N	 4.304455000	 12.182356000	 3.413304000
 O	 4.248592000	 14.349603000	 2.820358000
 Cu	 3.648873000	 10.199548000	 3.656933000
 C	 5.061436000	 14.349399000	 4.030332000
 H	 4.614824000	 15.055294000	 4.733036000
 H	 6.064457000	 14.685086000	 3.756531000
 N	 2.575763000	 10.484717000	 1.902291000
 O	 1.946272000	 11.319696000	-0.085612000
 C	 3.908527000	 13.065366000	 2.575591000
 C	 3.115718000	 12.885869000	 1.296653000
 C	 2.565163000	 11.486452000	 1.102981000
 C	 1.565339000	 9.915809000	-0.167774000
 H	 2.197765000	 9.443603000	-0.924984000
 H	 0.519860000	 9.866764000	-0.474884000
 C	 1.824134000	 9.374442000	 1.260582000
 H	 0.883649000	 9.261752000	 1.809753000
 C	 3.918808000	 8.897505000	 5.007454000
 C	 4.084804000	 8.090673000	 5.921751000
 C	 4.243801000	 7.141995000	 7.011643000
 C	 4.404262000	 5.690383000	 6.573718000
 C	 3.155256000	 7.325168000	 8.106453000
 O	 3.736829000	 8.279606000	 9.013885000
 H	 2.961955000	 6.397038000	 8.652843000
 H	 2.226993000	 7.733975000	 7.709512000
 O	 5.450270000	 7.518577000	 7.806392000
 C	 5.078267000	 8.283762000	 8.849178000
 O	 5.841783000	 8.893357000	 9.556906000
 C	 4.847412000	 4.732610000	 7.497668000
 C	 4.637821000	 2.996633000	 5.823410000
 C	 4.966198000	 3.394235000	 7.123819000
 C	 4.082149000	 5.289614000	 5.273542000
 C	 4.195967000	 3.947524000	 4.901832000
 H	 3.746946000	 6.028319000	 4.552944000
 H	 5.112230000	 5.037996000	 8.506090000
 H	 5.317815000	 2.662457000	 7.846376000
 H	 4.729592000	 1.953262000	 5.532919000
 H	 3.942862000	 3.652264000	 3.886970000
 C	 4.316823000	 12.634350000	 5.830167000
 C	 4.934105000	 11.901941000	 6.848417000
 C	 3.002891000	 13.087800000	 6.015235000
 C	 4.256285000	 11.630003000	 8.040018000
 H	 5.943936000	 11.526484000	 6.703558000
 C	 2.321826000	 12.816693000	 7.202073000
 H	 2.507152000	 13.646205000	 5.223922000
 C	 2.948310000	 12.085247000	 8.216981000
 H	 4.746028000	 11.052674000	 8.818115000
 H	 1.302737000	 13.171373000	 7.333828000
 H	 2.416721000	 11.868101000	 9.139820000
 C	 2.584384000	 8.066219000	 1.313297000
 C	 1.972304000	 6.909626000	 1.805724000
 C	 3.917537000	 8.003306000	 0.882705000
 C	 2.677323000	 5.703907000	 1.864692000
 H	 0.942940000	 6.953355000	 2.153596000
 C	 4.625275000	 6.803204000	 0.946954000
 H	 4.404965000	 8.902156000	 0.512629000
 C	 4.005959000	 5.649072000	 1.438277000
 H	 2.191329000	 4.813449000	 2.254422000
 H	 5.661176000	 6.768615000	 0.620148000
 H	 4.559159000	 4.715495000	 1.493879000
 C	 1.908707000	 13.863362000	 1.315506000
 H	 1.333276000	 13.755750000	 0.392870000
 H	 1.252380000	 13.653472000	 2.167005000
 H	 2.264391000	 14.893233000	 1.391328000
 C	 4.055528000	 13.223990000	 0.107405000
 H	 4.893677000	 12.520281000	 0.062308000
 H	 3.501709000	 13.172201000	-0.832739000
 H	 4.452106000	 14.235280000	 0.227877000

-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

