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

geom_99_SP

0 1
 C	 0.457842000	 3.304618000	 0.793116000
 H	 1.537403000	 3.233143000	 0.950177000
 N	 0.143641000	 2.621179000	-0.489115000
 O	-0.441969000	 4.750783000	-0.867219000
 Cu	 0.090354000	 0.571844000	-0.607418000
 C	 0.032346000	 4.770037000	 0.513516000
 H	-0.791027000	 5.116225000	 1.141791000
 H	 0.862064000	 5.476746000	 0.569130000
 N	-0.733969000	 0.775077000	-2.481035000
 O	-1.075223000	 1.693203000	-4.497966000
 C	-0.341917000	 3.482603000	-1.304731000
 C	-0.800949000	 3.293390000	-2.736826000
 C	-0.847672000	 1.843995000	-3.180503000
 C	-1.144417000	 0.259225000	-4.763455000
 H	-0.413387000	 0.028355000	-5.540075000
 H	-2.150324000	 0.040075000	-5.127047000
 C	-0.841151000	-0.399797000	-3.395250000
 H	-1.685154000	-1.007106000	-3.058569000
 C	 0.499722000	-0.813183000	 0.559975000
 C	 0.720666000	-1.745651000	 1.367795000
 C	 0.882799000	-2.768299000	 2.251943000
 C	-0.195556000	-3.128539000	 3.171884000
 C	 2.172746000	-3.543450000	 2.258690000
 O	 3.187461000	-2.957552000	 1.501205000
 H	 1.959248000	-4.551867000	 1.857260000
 H	 2.505957000	-3.665305000	 3.300974000
 O	 3.054751000	-4.807341000	 0.132603000
 C	 3.653288000	-3.732116000	 0.346868000
 O	 4.594275000	-3.172419000	-0.224958000
 C	-0.116325000	-4.292064000	 3.970467000
 C	-2.278974000	-3.799440000	 4.935713000
 C	-1.151513000	-4.622297000	 4.839205000
 C	-1.344289000	-2.311070000	 3.277587000
 C	-2.371266000	-2.642941000	 4.152377000
 H	-1.409967000	-1.410411000	 2.676714000
 H	 0.744959000	-4.947223000	 3.902965000
 H	-1.081197000	-5.523095000	 5.441723000
 H	-3.083278000	-4.059112000	 5.618483000
 H	-3.244675000	-2.001455000	 4.226215000
 C	-0.255658000	 2.615608000	 1.939458000
 C	 0.477298000	 1.966459000	 2.938195000
 C	-1.656125000	 2.549826000	 1.967081000
 C	-0.176509000	 1.268229000	 3.957030000
 H	 1.563700000	 1.995634000	 2.910209000
 C	-2.311514000	 1.855015000	 2.984211000
 H	-2.236186000	 3.034197000	 1.184465000
 C	-1.571717000	 1.212921000	 3.983130000
 H	 0.404098000	 0.760937000	 4.722592000
 H	-3.397430000	 1.811470000	 2.996221000
 H	-2.080012000	 0.667240000	 4.773235000
 C	 0.433094000	-1.212251000	-3.295061000
 C	 0.439093000	-2.412581000	-2.575135000
 C	 1.644708000	-0.697979000	-3.777238000
 C	 1.638345000	-3.079882000	-2.316349000
 H	-0.496751000	-2.802847000	-2.180796000
 C	 2.842826000	-1.370237000	-3.530639000
 H	 1.657328000	 0.243468000	-4.323057000
 C	 2.844416000	-2.554926000	-2.787469000
 H	 1.654684000	-3.976670000	-1.704625000
 H	 3.778337000	-0.956874000	-3.899348000
 H	 3.775072000	-3.044923000	-2.522596000
 C	-2.234489000	 3.872403000	-2.885346000
 H	-2.574910000	 3.749683000	-3.916555000
 H	-2.934219000	 3.356274000	-2.219339000
 H	-2.233870000	 4.936571000	-2.639328000
 C	 0.185498000	 4.069992000	-3.650811000
 H	 1.194090000	 3.648553000	-3.583053000
 H	-0.149371000	 4.017608000	-4.689007000
 H	 0.220818000	 5.118266000	-3.344294000

-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

