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

geom_57_SP

0 1
 C	 0.490216000	 3.233664000	 0.712815000
 H	 1.571313000	 3.125018000	 0.841161000
 N	 0.128770000	 2.594175000	-0.581618000
 O	-0.290591000	 4.776532000	-0.915798000
 Cu	-0.337076000	 0.552716000	-0.660847000
 C	 0.107143000	 4.719142000	 0.486232000
 H	-0.745151000	 5.046109000	 1.087152000
 H	 0.941693000	 5.408059000	 0.625865000
 N	-0.884278000	 0.874680000	-2.644242000
 O	-0.752441000	 1.844048000	-4.666295000
 C	-0.276335000	 3.510252000	-1.380507000
 C	-0.735782000	 3.388359000	-2.821134000
 C	-0.775127000	 1.956731000	-3.322968000
 C	-0.911980000	 0.427296000	-4.976778000
 H	-0.102519000	 0.140605000	-5.650042000
 H	-1.873293000	 0.306488000	-5.481913000
 C	-0.864193000	-0.273288000	-3.596284000
 H	-1.762516000	-0.871703000	-3.426276000
 C	 0.019868000	-0.915408000	 0.466503000
 C	 0.415588000	-1.853959000	 1.167825000
 C	 0.895237000	-2.874192000	 2.024098000
 C	-0.075678000	-3.360119000	 3.048834000
 C	 2.336281000	-2.629894000	 2.472957000
 O	 3.197449000	-3.023088000	 1.401351000
 H	 2.580992000	-3.213940000	 3.367388000
 H	 2.499637000	-1.569693000	 2.674308000
 O	 1.426005000	-4.363222000	 0.993738000
 C	 2.667707000	-4.075787000	 0.689649000
 O	 3.352819000	-4.651627000	-0.137733000
 C	 0.214120000	-4.516821000	 3.794409000
 C	-1.833538000	-4.243867000	 5.051780000
 C	-0.659887000	-4.957280000	 4.785579000
 C	-1.262572000	-2.658854000	 3.311446000
 C	-2.130049000	-3.095912000	 4.313344000
 H	-1.490615000	-1.764586000	 2.741776000
 H	 1.113037000	-5.082913000	 3.571130000
 H	-0.429090000	-5.858384000	 5.347282000
 H	-2.513475000	-4.584432000	 5.828210000
 H	-3.040519000	-2.537301000	 4.513535000
 C	-0.212391000	 2.541343000	 1.863981000
 C	 0.527888000	 1.864817000	 2.838496000
 C	-1.613172000	 2.493903000	 1.917125000
 C	-0.116454000	 1.150703000	 3.852038000
 H	 1.614086000	 1.880840000	 2.792220000
 C	-2.259315000	 1.782700000	 2.928555000
 H	-2.200702000	 2.998303000	 1.153182000
 C	-1.511316000	 1.107086000	 3.898733000
 H	 0.470868000	 0.619709000	 4.596399000
 H	-3.345331000	 1.749269000	 2.956309000
 H	-2.013436000	 0.545801000	 4.682078000
 C	 0.364935000	-1.117112000	-3.315082000
 C	 0.236536000	-2.371968000	-2.711280000
 C	 1.647034000	-0.590533000	-3.530277000
 C	 1.368464000	-3.083119000	-2.305419000
 H	-0.755038000	-2.775147000	-2.520676000
 C	 2.779194000	-1.304771000	-3.137214000
 H	 1.760190000	 0.391697000	-3.984773000
 C	 2.641418000	-2.548755000	-2.512168000
 H	 1.262611000	-4.036486000	-1.798445000
 H	 3.767599000	-0.882948000	-3.301484000
 H	 3.511438000	-3.094634000	-2.161468000
 C	-2.179064000	 3.952011000	-2.934370000
 H	-2.523761000	 3.872107000	-3.969427000
 H	-2.865800000	 3.393172000	-2.290079000
 H	-2.193156000	 5.004200000	-2.639766000
 C	 0.231438000	 4.226865000	-3.696564000
 H	 1.249068000	 3.824481000	-3.651984000
 H	-0.102090000	 4.220089000	-4.736106000
 H	 0.247068000	 5.258772000	-3.338497000

-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

