%nprocshared=8
%mem=20GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

TS_ProductR_base_IRC_R_min_SP

1 1
 C	 0.044530000	 3.556267000	-1.243358000
 H	-0.805392000	 3.336627000	-1.893801000
 N	-0.179622000	 2.890459000	 0.059135000
 O	 0.125442000	 5.045879000	 0.595673000
 Cu	-0.160019000	 0.803744000	 0.333123000
 C	 0.061239000	 5.060617000	-0.860075000
 H	-0.856060000	 5.582682000	-1.145319000
 H	 0.931754000	 5.603742000	-1.229463000
 N	-0.211893000	 1.078407000	 2.345372000
 O	-0.451831000	 2.115754000	 4.316057000
 C	-0.079172000	 3.773627000	 0.984400000
 C	-0.189996000	 3.622460000	 2.487712000
 C	-0.274119000	 2.191826000	 2.984700000
 C	-0.389717000	 0.704266000	 4.675038000
 H	 0.554966000	 0.539469000	 5.200224000
 H	-1.229784000	 0.489989000	 5.336288000
 C	-0.451981000	-0.024747000	 3.310800000
 H	 0.356153000	-0.746714000	 3.208343000
 C	-0.615522000	-0.124507000	-1.440316000
 C	 0.258803000	-0.923766000	-1.110957000
 C	 1.233238000	-2.018237000	-1.076466000
 C	 0.574424000	-3.359520000	-0.788823000
 C	 2.065262000	-1.987220000	-2.401915000
 O	 2.441707000	-0.703448000	-2.822668000
 H	 2.932100000	-2.653322000	-2.289233000
 H	 1.424074000	-2.406495000	-3.182374000
 C	 1.095480000	-4.550356000	-1.316523000
 C	-0.622545000	-5.827729000	-0.185147000
 C	 0.495838000	-5.775559000	-1.018634000
 C	-0.547206000	-3.420363000	 0.051828000
 C	-1.141530000	-4.645342000	 0.349596000
 H	-0.954955000	-2.509529000	 0.474916000
 H	 1.973118000	-4.538259000	-1.952454000
 H	 0.909924000	-6.688185000	-1.437801000
 H	-1.088354000	-6.781987000	 0.045096000
 H	-2.012761000	-4.671676000	 0.996787000
 C	 1.321314000	 3.083046000	-1.915686000
 C	 1.434564000	 3.178239000	-3.309558000
 C	 2.408253000	 2.605618000	-1.174429000
 C	 2.617774000	 2.809441000	-3.950975000
 H	 0.591847000	 3.540114000	-3.893743000
 C	 3.592843000	 2.234369000	-1.816236000
 H	 2.325027000	 2.500849000	-0.097233000
 C	 3.701469000	 2.337287000	-3.204790000
 H	 2.690617000	 2.883360000	-5.032732000
 H	 4.421232000	 1.849643000	-1.228438000
 H	 4.620061000	 2.042167000	-3.704538000
 C	-1.777583000	-0.708422000	 3.032100000
 C	-1.865268000	-2.104741000	 3.067728000
 C	-2.935955000	 0.040673000	 2.778495000
 C	-3.091617000	-2.743638000	 2.862571000
 H	-0.970072000	-2.692849000	 3.252173000
 C	-4.159225000	-0.596080000	 2.565161000
 H	-2.883014000	 1.125490000	 2.740587000
 C	-4.240162000	-1.991602000	 2.606648000
 H	-3.147324000	-3.827950000	 2.901407000
 H	-5.047860000	-0.004034000	 2.364352000
 H	-5.192102000	-2.488170000	 2.440336000
 H	 2.903934000	-0.253585000	-2.092028000
 C	-1.486260000	 4.360347000	 2.929568000
 H	-2.371047000	 3.890037000	 2.486461000
 H	-1.442076000	 5.402786000	 2.605436000
 H	-1.579698000	 4.332211000	 4.017125000
 C	 1.052167000	 4.284276000	 3.145740000
 H	 1.973585000	 3.785972000	 2.825774000
 H	 0.973835000	 4.213500000	 4.232786000
 H	 1.105528000	 5.337817000	 2.864071000
 S	 2.445835000	-1.647516000	 0.353559000
 O	 3.199487000	-0.429650000	-0.039683000
 O	 1.680085000	-1.654811000	 1.614930000
 C	 3.587185000	-3.024030000	 0.386031000
 C	 4.780942000	-2.932077000	-0.336039000
 C	 3.253518000	-4.160098000	 1.129622000
 C	 5.659334000	-4.015517000	-0.313945000
 H	 5.017802000	-2.031469000	-0.892546000
 C	 4.143236000	-5.233641000	 1.141071000
 H	 2.322234000	-4.199529000	 1.683454000
 C	 5.339030000	-5.161893000	 0.419634000
 H	 6.593161000	-3.961751000	-0.865294000
 H	 3.901743000	-6.124698000	 1.712597000
 H	 6.027325000	-6.002219000	 0.432467000
 H	-1.518347000	 0.365234000	-1.853650000
 N	-3.288894000	 1.006884000	-2.021936000
 C	-4.101758000	-0.209089000	-2.303904000
 C	-3.352599000	 2.117987000	-3.021651000
 C	-3.376185000	 1.507401000	-0.638125000
 H	-5.160681000	 0.064797000	-2.437290000
 C	-4.035261000	-1.222354000	-1.148718000
 C	-3.625667000	-0.908967000	-3.585871000
 H	-3.151459000	 3.025232000	-2.439506000
 C	-4.718197000	 2.331701000	-3.696372000
 C	-2.223659000	 2.027764000	-4.062429000
 H	-3.044883000	 0.711214000	 0.035260000
 H	-2.624067000	 2.297415000	-0.536459000
 C	-4.735626000	 2.040280000	-0.168745000
 H	-4.495961000	-0.857294000	-0.228139000
 H	-4.575188000	-2.129586000	-1.441544000
 H	-3.000762000	-1.508190000	-0.925064000
 H	-3.766304000	-0.300142000	-4.480973000
 H	-2.563173000	-1.170195000	-3.511281000
 H	-4.194614000	-1.834388000	-3.731177000
 H	-5.525142000	 2.417934000	-2.961857000
 H	-4.693613000	 3.261532000	-4.276958000
 H	-4.973253000	 1.522443000	-4.388169000
 H	-1.251841000	 1.882315000	-3.579799000
 H	-2.369106000	 1.207817000	-4.770485000
 H	-2.177409000	 2.958678000	-4.641831000
 H	-4.679900000	 2.330204000	 0.888284000
 H	-5.038481000	 2.925262000	-0.738970000
 H	-5.524505000	 1.287086000	-0.269252000

-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

