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

TS_ProductS_base_SP

1 1
 C	 4.278880000	 12.351865000	 5.450629000
 H	 5.099934000	 11.775261000	 5.880314000
 N	 3.719971000	 11.563443000	 4.324554000
 O	 4.357611000	 13.489112000	 3.365126000
 Cu	 3.333759000	 9.516011000	 4.456299000
 C	 4.802356000	 13.632339000	 4.746761000
 H	 4.381576000	 14.559560000	 5.139097000
 H	 5.892920000	 13.695258000	 4.736767000
 N	 3.153379000	 9.460901000	 2.400423000
 O	 2.631233000	 10.213787000	 0.355314000
 C	 3.804841000	 12.263856000	 3.256448000
 C	 3.292505000	 11.946070000	 1.864521000
 C	 3.024713000	 10.472391000	 1.617930000
 C	 2.315065000	 8.792340000	 0.300449000
 H	 2.729297000	 8.390975000	-0.624365000
 H	 1.225548000	 8.694691000	 0.301712000
 C	 2.964603000	 8.238412000	 1.590028000
 H	 2.273940000	 7.570090000	 2.111665000
 C	 2.495524000	 8.546673000	 6.054698000
 C	 3.585840000	 8.067480000	 6.381451000
 C	 4.852506000	 7.494431000	 6.805403000
 C	 5.232922000	 6.231340000	 6.046943000
 C	 4.900379000	 7.348379000	 8.359094000
 O	 4.338617000	 8.433030000	 9.056510000
 H	 5.938082000	 7.161971000	 8.669148000
 H	 4.313147000	 6.461088000	 8.611936000
 C	 6.019794000	 5.232564000	 6.641203000
 C	 6.017066000	 3.969438000	 4.575101000
 C	 6.403264000	 4.107485000	 5.909946000
 C	 4.847280000	 6.082047000	 4.706926000
 C	 5.237522000	 4.961458000	 3.975405000
 H	 4.253459000	 6.853321000	 4.230086000
 H	 6.353586000	 5.326319000	 7.668258000
 H	 7.011120000	 3.342957000	 6.385665000
 H	 6.322556000	 3.096145000	 4.005167000
 H	 4.939469000	 4.873606000	 2.935824000
 C	 3.227915000	 12.593953000	 6.516280000
 C	 3.397324000	 12.074340000	 7.803807000
 C	 2.076658000	 13.340508000	 6.227119000
 C	 2.442654000	 12.313327000	 8.796052000
 H	 4.283449000	 11.487512000	 8.026324000
 C	 1.119654000	 13.576958000	 7.214494000
 H	 1.928542000	 13.739382000	 5.226093000
 C	 1.303770000	 13.067330000	 8.504768000
 H	 2.588209000	 11.906757000	 9.792929000
 H	 0.232140000	 14.158553000	 6.979521000
 H	 0.560844000	 13.254279000	 9.275462000
 C	 4.286723000	 7.517795000	 1.349312000
 C	 4.281438000	 6.339398000	 0.587548000
 C	 5.502524000	 8.001556000	 1.845157000
 C	 5.472300000	 5.666421000	 0.310641000
 H	 3.340119000	 5.952718000	 0.202202000
 C	 6.695090000	 7.324145000	 1.570634000
 H	 5.517818000	 8.893852000	 2.460479000
 C	 6.685719000	 6.159145000	 0.802160000
 H	 5.452727000	 4.757589000	-0.284959000
 H	 7.632002000	 7.712376000	 1.961594000
 H	 7.613793000	 5.635464000	 0.589457000
 H	 4.856721000	 9.220860000	 8.808843000
 C	 1.969522000	 12.736335000	 1.668304000
 H	 1.212085000	 12.408022000	 2.386377000
 H	 2.155204000	 13.804025000	 1.814282000
 H	 1.590160000	 12.580625000	 0.655240000
 C	 4.345402000	 12.402963000	 0.818018000
 H	 5.286974000	 11.859068000	 0.950066000
 H	 3.971247000	 12.217746000	-0.190720000
 H	 4.539910000	 13.471059000	 0.930732000
 S	 6.161774000	 8.852432000	 6.343561000
 O	 6.125583000	 9.880291000	 7.421377000
 O	 5.900515000	 9.285284000	 4.950319000
 C	 7.754064000	 8.044620000	 6.379328000
 C	 8.493238000	 8.052750000	 7.564811000
 C	 8.194971000	 7.383098000	 5.228732000
 C	 9.714304000	 7.377305000	 7.591779000
 H	 8.128922000	 8.585172000	 8.436825000
 C	 9.415620000	 6.712920000	 5.274553000
 H	 7.590994000	 7.382763000	 4.328473000
 C	 10.170503000	 6.708177000	 6.452386000
 H	 10.307421000	 7.376435000	 8.501274000
 H	 9.773727000	 6.190941000	 4.392249000
 H	 11.119865000	 6.181152000	 6.481590000
 H	 1.178869000	 8.804695000	 6.122803000
 N	-0.124043000	 8.977272000	 6.277267000
 C	-0.614507000	 9.510341000	 4.953011000
 C	-0.190770000	 9.966857000	 7.416028000
 C	-0.602452000	 7.595203000	 6.574002000
 H	-1.704713000	 9.611057000	 5.005369000
 C	-0.265804000	 8.533509000	 3.818628000
 C	-0.014836000	 10.886594000	 4.639193000
 H	 0.469242000	 10.777181000	 7.097681000
 C	 0.420300000	 9.399297000	 8.701604000
 C	-1.578374000	 10.556878000	 7.690473000
 H	-0.106238000	 6.935860000	 5.855328000
 H	-0.201316000	 7.320703000	 7.549958000
 C	-2.111101000	 7.351709000	 6.540769000
 H	-0.787424000	 7.576623000	 3.903698000
 H	-0.559407000	 8.981684000	 2.863627000
 H	 0.812103000	 8.343166000	 3.786179000
 H	-0.341290000	 11.667027000	 5.329729000
 H	 1.078975000	 10.857330000	 4.647987000
 H	-0.339258000	 11.183212000	 3.636108000
 H	 1.412529000	 8.969087000	 8.533364000
 H	 0.535900000	 10.222049000	 9.413803000
 H	-0.221229000	 8.647424000	 9.173702000
 H	-2.065873000	 10.937691000	 6.788175000
 H	-2.244792000	 9.826323000	 8.158757000
 H	-1.467875000	 11.397510000	 8.385064000
 H	-2.298354000	 6.292036000	 6.750521000
 H	-2.642493000	 7.938944000	 7.294041000
 H	-2.546756000	 7.575214000	 5.561740000

-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

