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

Product_R_v1_SP

0 1
 C	 3.552653000	 8.056901000	 5.437702000
 C	 4.281364000	 7.322947000	 6.061213000
 C	 5.186192000	 6.457491000	 6.800686000
 C	 5.573686000	 5.188336000	 6.055386000
 C	 4.633470000	 6.197573000	 8.244845000
 O	 4.047347000	 7.329792000	 8.839927000
 H	 5.440842000	 5.783995000	 8.864224000
 H	 3.853854000	 5.435771000	 8.153990000
 C	 6.153860000	 4.107004000	 6.738364000
 C	 6.374364000	 2.880701000	 4.660539000
 C	 6.546558000	 2.962035000	 6.044541000
 C	 5.409852000	 5.099928000	 4.664890000
 C	 5.804928000	 3.954477000	 3.973347000
 H	 4.971887000	 5.930741000	 4.122284000
 H	 6.319295000	 4.155629000	 7.807529000
 H	 6.992081000	 2.134176000	 6.589221000
 H	 6.682562000	 1.988064000	 4.122922000
 H	 5.668132000	 3.905565000	 2.896577000
 H	 4.721983000	 8.033938000	 8.846785000
 S	 6.790742000	 7.465596000	 7.095767000
 O	 7.777503000	 6.552451000	 7.704606000
 O	 6.380915000	 8.684460000	 7.840786000
 C	 7.365983000	 7.944344000	 5.473823000
 C	 8.200189000	 7.068045000	 4.773250000
 C	 6.931994000	 9.155481000	 4.927629000
 C	 8.610790000	 7.422996000	 3.488304000
 H	 8.521830000	 6.136945000	 5.226328000
 C	 7.354080000	 9.495735000	 3.642360000
 H	 6.287739000	 9.813063000	 5.500144000
 C	 8.187164000	 8.630880000	 2.925725000
 H	 9.260820000	 6.756759000	 2.928958000
 H	 7.032487000	 10.434943000	 3.202130000
 H	 8.509701000	 8.901154000	 1.924083000
 H	 2.896464000	 8.704243000	 4.895364000

-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

