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

LCu1_Product_R_SP

1 1
 C	 4.044432000	 12.487345000	-5.699422000
 H	 3.217784000	 12.231177000	-6.368699000
 N	 3.820015000	 11.771540000	-4.418548000
 O	 3.663147000	 13.936003000	-3.855546000
 Cu	 3.677412000	 9.713907000	-4.255525000
 C	 3.975743000	 13.980531000	-5.278188000
 H	 3.181165000	 14.537274000	-5.777869000
 H	 4.926591000	 14.505651000	-5.392349000
 N	 3.146430000	 9.926273000	-2.257783000
 O	 2.840036000	 10.908615000	-0.265970000
 C	 3.621361000	 12.639620000	-3.495140000
 C	 3.383681000	 12.446108000	-2.008881000
 C	 3.123413000	 11.014219000	-1.578876000
 C	 2.514496000	 9.513013000	-0.007862000
 H	 3.119040000	 9.174797000	 0.834653000
 H	 1.453118000	 9.462073000	 0.248434000
 C	 2.849694000	 8.801613000	-1.346527000
 H	 3.765090000	 8.207471000	-1.248646000
 C	 2.581988000	 8.971968000	-5.956799000
 C	 3.516409000	 8.184555000	-6.002654000
 C	 4.573301000	 7.195507000	-6.183026000
 C	 4.222906000	 5.840478000	-5.592959000
 C	 5.019233000	 7.170358000	-7.681989000
 O	 5.097342000	 8.442838000	-8.267634000
 H	 5.968696000	 6.623612000	-7.761109000
 H	 4.257934000	 6.605675000	-8.227710000
 C	 4.752176000	 4.662357000	-6.142325000
 C	 3.730320000	 3.357915000	-4.378478000
 C	 4.503562000	 3.429685000	-5.538826000
 C	 3.440686000	 5.760832000	-4.431137000
 C	 3.197997000	 4.526432000	-3.829157000
 H	 3.024939000	 6.661592000	-3.991601000
 H	 5.373189000	 4.692890000	-7.029920000
 H	 4.922233000	 2.527424000	-5.975251000
 H	 3.542882000	 2.397898000	-3.905497000
 H	 2.591267000	 4.484576000	-2.930884000
 C	 5.350803000	 12.089219000	-6.353908000
 C	 5.376493000	 11.686642000	-7.692726000
 C	 6.554031000	 12.159967000	-5.637669000
 C	 6.589421000	 11.377086000	-8.316329000
 H	 4.446897000	 11.619670000	-8.252275000
 C	 7.763068000	 11.845890000	-6.255918000
 H	 6.543003000	 12.460561000	-4.592576000
 C	 7.784100000	 11.457616000	-7.598699000
 H	 6.596407000	 11.070648000	-9.358945000
 H	 8.689250000	 11.900113000	-5.690099000
 H	 8.726914000	 11.213895000	-8.080981000
 C	 1.736423000	 7.904325000	-1.849114000
 C	 1.584510000	 6.629971000	-1.285724000
 C	 0.831746000	 8.327152000	-2.830521000
 C	 0.542286000	 5.795022000	-1.692823000
 H	 2.286446000	 6.290909000	-0.527083000
 C	-0.200097000	 7.484054000	-3.252134000
 H	 0.943361000	 9.312419000	-3.272201000
 C	-0.349231000	 6.217376000	-2.683613000
 H	 0.433301000	 4.810884000	-1.244884000
 H	-0.888519000	 7.820529000	-4.022870000
 H	-1.152880000	 5.562838000	-3.009485000
 H	 5.815432000	 8.932679000	-7.825459000
 C	 2.159394000	 13.303923000	-1.587811000
 H	 1.255437000	 12.977185000	-2.113637000
 H	 2.341626000	 14.353740000	-1.824602000
 H	 1.991913000	 13.209839000	-0.513163000
 C	 4.660753000	 12.938507000	-1.269486000
 H	 5.527925000	 12.328916000	-1.545231000
 H	 4.511040000	 12.872226000	-0.189113000
 H	 4.860512000	 13.979893000	-1.534143000
 S	 6.108545000	 7.869526000	-5.185868000
 O	 6.909640000	 8.700249000	-6.111649000
 O	 5.565228000	 8.490783000	-3.942645000
 C	 7.066825000	 6.443360000	-4.714228000
 C	 8.044207000	 5.981040000	-5.600083000
 C	 6.775955000	 5.790295000	-3.512948000
 C	 8.747509000	 4.823475000	-5.266866000
 H	 8.255718000	 6.518687000	-6.517969000
 C	 7.487723000	 4.634589000	-3.198189000
 H	 6.008568000	 6.173826000	-2.850841000
 C	 8.465151000	 4.151023000	-4.074451000
 H	 9.514254000	 4.449131000	-5.938233000
 H	 7.276906000	 4.109849000	-2.271337000
 H	 9.012294000	 3.246645000	-3.824360000
 H	 1.684821000	 9.535860000	-6.124542000

-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

