%nprocshared=24
%mem=120GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

TS_ProductR_base_fromS_SP

1 1
 C	 5.163580000	 12.602555000	-5.269085000
 H	 4.542754000	 12.393725000	-6.143350000
 N	 4.538147000	 11.960589000	-4.083260000
 O	 4.788746000	 14.104697000	-3.476121000
 Cu	 3.842618000	 9.991304000	-3.997198000
 C	 5.116437000	 14.104689000	-4.897992000
 H	 4.320806000	 14.643158000	-5.419636000
 H	 6.065507000	 14.627556000	-5.022561000
 N	 3.748292000	 10.174134000	-1.943829000
 O	 3.849528000	 11.125557000	 0.084043000
 C	 4.432053000	 12.843236000	-3.159541000
 C	 3.909646000	 12.690591000	-1.741589000
 C	 3.865338000	 11.250525000	-1.256115000
 C	 3.767961000	 9.699831000	 0.381196000
 H	 4.696222000	 9.413273000	 0.880557000
 H	 2.922681000	 9.548880000	 1.054615000
 C	 3.596250000	 9.030134000	-1.007895000
 H	 4.401635000	 8.324200000	-1.214132000
 C	 3.055970000	 8.837907000	-5.433685000
 C	 3.908785000	 7.949439000	-5.529055000
 C	 4.834698000	 6.836617000	-5.694381000
 C	 4.124052000	 5.490222000	-5.610898000
 C	 5.704059000	 7.025769000	-6.977045000
 O	 6.157350000	 8.341835000	-7.173758000
 H	 6.536602000	 6.308443000	-6.964140000
 H	 5.065885000	 6.776083000	-7.829927000
 C	 4.547958000	 4.387198000	-6.366173000
 C	 2.832133000	 3.006293000	-5.356221000
 C	 3.901592000	 3.155308000	-6.240752000
 C	 3.047747000	 5.332121000	-4.723406000
 C	 2.407375000	 4.100566000	-4.597167000
 H	 2.714746000	 6.176817000	-4.133015000
 H	 5.385796000	 4.467324000	-7.048956000
 H	 4.241353000	 2.311697000	-6.835012000
 H	 2.331998000	 2.046478000	-5.259965000
 H	 1.571551000	 4.000160000	-3.910255000
 C	 6.552324000	 12.035268000	-5.489572000
 C	 6.850206000	 11.317213000	-6.650696000
 C	 7.548793000	 12.205616000	-4.516966000
 C	 8.126652000	 10.778071000	-6.843477000
 H	 6.079966000	 11.163210000	-7.401125000
 C	 8.822225000	 11.670464000	-4.706923000
 H	 7.328277000	 12.760182000	-3.607506000
 C	 9.113911000	 10.953448000	-5.872617000
 H	 8.339018000	 10.212519000	-7.746111000
 H	 9.586072000	 11.809673000	-3.946531000
 H	 10.105346000	 10.533440000	-6.019619000
 C	 2.262871000	 8.337838000	-1.214449000
 C	 2.215855000	 6.985776000	-1.570472000
 C	 1.062111000	 9.042174000	-1.046766000
 C	 0.987191000	 6.343472000	-1.749967000
 H	 3.142997000	 6.441372000	-1.719599000
 C	-0.165172000	 8.403104000	-1.226308000
 H	 1.086404000	 10.096257000	-0.778954000
 C	-0.205392000	 7.049456000	-1.578153000
 H	 0.965922000	 5.291533000	-2.021489000
 H	-1.089130000	 8.959388000	-1.092455000
 H	-1.160629000	 6.550655000	-1.718190000
 H	 6.641468000	 8.620501000	-6.374041000
 C	 2.444275000	 13.215179000	-1.726480000
 H	 1.813433000	 12.620941000	-2.394144000
 H	 2.422463000	 14.259666000	-2.050437000
 H	 2.041990000	 13.155454000	-0.710804000
 C	 4.784775000	 13.539494000	-0.788007000
 H	 5.820108000	 13.182893000	-0.782716000
 H	 4.391752000	 13.481589000	 0.228243000
 H	 4.776974000	 14.582838000	-1.107522000
 S	 6.042912000	 6.935007000	-4.196664000
 O	 6.907691000	 8.120487000	-4.431817000
 O	 5.264394000	 6.843003000	-2.945437000
 C	 7.066492000	 5.470829000	-4.318762000
 C	 8.290186000	 5.551496000	-4.989554000
 C	 6.609446000	 4.279171000	-3.747932000
 C	 9.073082000	 4.400873000	-5.091117000
 H	 8.624909000	 6.494603000	-5.408327000
 C	 7.403190000	 3.138505000	-3.860077000
 H	 5.656617000	 4.248607000	-3.231457000
 C	 8.628403000	 3.199305000	-4.531601000
 H	 10.029294000	 4.444996000	-5.603722000
 H	 7.063835000	 2.203717000	-3.424217000
 H	 9.241066000	 2.306264000	-4.615972000
 H	 1.869866000	 9.334075000	-5.783595000
 N	 0.726731000	 9.790364000	-6.341838000
 C	 0.339445000	 11.017201000	-5.550538000
 C	-0.302446000	 8.668958000	-6.377196000
 C	 1.242929000	 10.080306000	-7.713409000
 H	-0.621453000	 11.382575000	-5.928961000
 C	 1.374893000	 12.138870000	-5.710533000
 C	 0.197777000	 10.679248000	-4.060852000
 H	-0.149140000	 8.193746000	-7.350645000
 C	-1.763648000	 9.135820000	-6.342147000
 C	-0.016238000	 7.597027000	-5.317076000
 H	 2.131481000	 10.705638000	-7.601281000
 H	 1.598349000	 9.122976000	-8.108292000
 C	 0.257534000	 10.719154000	-8.688270000
 H	 1.415661000	 12.545961000	-6.724111000
 H	 1.104851000	 12.961829000	-5.040063000
 H	 2.371481000	 11.791137000	-5.426936000
 H	-0.592412000	 9.956920000	-3.855483000
 H	 1.132881000	 10.278019000	-3.658656000
 H	-0.047188000	 11.593158000	-3.508890000
 H	-1.971964000	 9.904569000	-7.091697000
 H	-2.404188000	 8.274909000	-6.563599000
 H	-2.062376000	 9.520500000	-5.362536000
 H	 0.966729000	 7.144405000	-5.467325000
 H	-0.054648000	 7.985487000	-4.297597000
 H	-0.767201000	 6.802802000	-5.401422000
 H	 0.774111000	 10.930868000	-9.631531000
 H	-0.581521000	 10.053152000	-8.912217000
 H	-0.143195000	 11.664317000	-8.307268000

-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

