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

TS_proS_base_v3_SP

1 1
 C	 4.221371000	 12.230464000	 5.526094000
 H	 5.032793000	 11.618275000	 5.922322000
 N	 3.579651000	 11.463389000	 4.428234000
 O	 4.248892000	 13.361717000	 3.436358000
 Cu	 3.290131000	 9.392352000	 4.527678000
 C	 4.777112000	 13.477838000	 4.792110000
 H	 4.439096000	 14.430084000	 5.203063000
 H	 5.867077000	 13.472736000	 4.720291000
 N	 3.091672000	 9.348664000	 2.485267000
 O	 2.491681000	 10.099318000	 0.461339000
 C	 3.646288000	 12.159539000	 3.355412000
 C	 3.035468000	 11.848875000	 2.000874000
 C	 2.887788000	 10.362287000	 1.720828000
 C	 2.261012000	 8.662574000	 0.385230000
 H	 2.695890000	 8.301443000	-0.546683000
 H	 1.178902000	 8.501449000	 0.386090000
 C	 2.947215000	 8.126135000	 1.664916000
 H	 2.289488000	 7.425896000	 2.187783000
 C	 2.584303000	 8.475887000	 6.215316000
 C	 3.685007000	 8.015250000	 6.531630000
 C	 4.979034000	 7.466250000	 6.900482000
 C	 5.337769000	 6.198695000	 6.136259000
 C	 5.116899000	 7.345623000	 8.449826000
 O	 4.614357000	 8.451443000	 9.160210000
 H	 6.168359000	 7.148404000	 8.701581000
 H	 4.532111000	 6.471947000	 8.751996000
 C	 6.122753000	 5.190917000	 6.717229000
 C	 6.093047000	 3.939086000	 4.643885000
 C	 6.491113000	 4.066871000	 5.975969000
 C	 4.939174000	 6.058744000	 4.798294000
 C	 5.315760000	 4.940480000	 4.056572000
 H	 4.351621000	 6.838782000	 4.327740000
 H	 6.467271000	 5.274074000	 7.741502000
 H	 7.097263000	 3.295290000	 6.442382000
 H	 6.387899000	 3.067137000	 4.066352000
 H	 5.009458000	 4.861931000	 3.018465000
 C	 3.228393000	 12.515038000	 6.636900000
 C	 3.332058000	 11.833010000	 7.854517000
 C	 2.195509000	 13.448115000	 6.463806000
 C	 2.441924000	 12.102324000	 8.897623000
 H	 4.111366000	 11.088546000	 7.979968000
 C	 1.305607000	 13.719954000	 7.504611000
 H	 2.090059000	 13.972003000	 5.516139000
 C	 1.433184000	 13.053868000	 8.728495000
 H	 2.538712000	 11.569019000	 9.839332000
 H	 0.515378000	 14.452362000	 7.362686000
 H	 0.745663000	 13.271686000	 9.541300000
 C	 4.290845000	 7.454939000	 1.407232000
 C	 4.314337000	 6.270929000	 0.654487000
 C	 5.495971000	 7.984978000	 1.880132000
 C	 5.522927000	 5.635962000	 0.365879000
 H	 3.380915000	 5.849611000	 0.286580000
 C	 6.706875000	 7.346415000	 1.592293000
 H	 5.490345000	 8.882585000	 2.487476000
 C	 6.725811000	 6.173991000	 0.835417000
 H	 5.525544000	 4.721508000	-0.221335000
 H	 7.635768000	 7.770761000	 1.964176000
 H	 7.667900000	 5.679876000	 0.613872000
 H	 5.161431000	 9.216356000	 8.903511000
 C	 1.622382000	 12.496982000	 1.979507000
 H	 0.980660000	 12.062795000	 2.753087000
 H	 1.711112000	 13.572412000	 2.160724000
 H	 1.156179000	 12.343818000	 1.002447000
 C	 3.913614000	 12.458398000	 0.877898000
 H	 4.917204000	 12.020329000	 0.884216000
 H	 3.455411000	 12.272524000	-0.094989000
 H	 4.003820000	 13.536294000	 1.022662000
 S	 6.249979000	 8.829838000	 6.345322000
 O	 6.261441000	 9.881633000	 7.401504000
 O	 5.917025000	 9.234274000	 4.959326000
 C	 7.849828000	 8.035660000	 6.322229000
 C	 8.645511000	 8.080406000	 7.470078000
 C	 8.241691000	 7.349817000	 5.168344000
 C	 9.872964000	 7.416246000	 7.454410000
 H	 8.318557000	 8.631704000	 8.345172000
 C	 9.469413000	 6.691064000	 5.171618000
 H	 7.595730000	 7.322763000	 4.298484000
 C	 10.279986000	 6.721932000	 6.311402000
 H	 10.509538000	 7.443422000	 8.333633000
 H	 9.789147000	 6.150037000	 4.286031000
 H	 11.234472000	 6.203464000	 6.308007000
 H	 1.268655000	 8.874256000	 6.172196000
 N	 0.052896000	 9.293427000	 6.040804000
 C	-0.867548000	 8.149711000	 6.251111000
 C	-0.170552000	 10.359129000	 7.048867000
 C	 0.012330000	 9.815055000	 4.665244000
 C	-0.743907000	 7.655219000	 7.690215000
 H	-1.896798000	 8.468712000	 6.040655000
 H	-0.589960000	 7.355729000	 5.549892000
 C	-0.079760000	 9.765968000	 8.451009000
 H	 0.597836000	 11.121327000	 6.906578000
 H	-1.158403000	 10.809924000	 6.885428000
 H	 0.769303000	 10.597622000	 4.567306000
 H	 0.250076000	 9.004799000	 3.970180000
 H	-0.976321000	 10.225130000	 4.427800000
 O	-1.008947000	 8.698620000	 8.620222000
 H	-1.477287000	 6.865352000	 7.874950000
 H	 0.263706000	 7.240842000	 7.856321000
 H	-0.329685000	 10.529200000	 9.191777000
 H	 0.946190000	 9.416302000	 8.644407000

-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

