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

TS_ProductS_base_IRC_R_min_SP

1 1
 C	 0.444346000	 3.247505000	 0.666659000
 H	 1.273581000	 2.712047000	 1.133118000
 N	-0.047506000	 2.419236000	-0.465088000
 O	 0.436279000	 4.394849000	-1.409216000
 Cu	-0.269823000	 0.350844000	-0.347008000
 C	 0.942513000	 4.527559000	-0.046828000
 H	 0.555776000	 5.458844000	 0.367801000
 H	 2.032839000	 4.573861000	-0.105839000
 N	-0.673296000	 0.299168000	-2.370908000
 O	-1.277597000	 1.070257000	-4.385960000
 C	-0.028431000	 3.133109000	-1.526579000
 C	-0.502877000	 2.786416000	-2.922951000
 C	-0.824149000	 1.317379000	-3.142571000
 C	-1.597734000	-0.349058000	-4.446515000
 H	-1.194557000	-0.745889000	-5.378445000
 H	-2.686776000	-0.444520000	-4.435157000
 C	-0.931712000	-0.918749000	-3.170346000
 H	-1.634238000	-1.556811000	-2.628568000
 C	-1.217559000	-0.525497000	 1.366195000
 C	-0.078477000	-0.919127000	 1.585370000
 C	 1.220182000	-1.480555000	 1.942202000
 C	 1.485828000	-2.815662000	 1.260120000
 C	 1.397099000	-1.495004000	 3.493610000
 O	 0.984106000	-0.308941000	 4.127983000
 H	 2.442617000	-1.735096000	 3.729577000
 H	 0.771146000	-2.305760000	 3.876195000
 C	 2.264729000	-3.804744000	 1.880228000
 C	 2.093579000	-5.203879000	-0.089454000
 C	 2.559989000	-4.992384000	 1.209338000
 C	 1.014665000	-3.040379000	-0.042561000
 C	 1.318456000	-4.223529000	-0.713440000
 H	 0.424627000	-2.281886000	-0.544813000
 H	 2.659655000	-3.660546000	 2.878947000
 H	 3.163142000	-5.748388000	 1.703923000
 H	 2.332849000	-6.125365000	-0.613039000
 H	 0.957127000	-4.368433000	-1.726202000
 C	-0.660485000	 3.441002000	 1.688176000
 C	-0.648439000	 2.696898000	 2.873340000
 C	-1.722364000	 4.324563000	 1.449547000
 C	-1.659903000	 2.856542000	 3.823054000
 H	 0.147789000	 1.981198000	 3.048274000
 C	-2.736503000	 4.484019000	 2.395339000
 H	-1.760122000	 4.891835000	 0.522410000
 C	-2.702450000	 3.756382000	 3.589549000
 H	-1.633339000	 2.274919000	 4.739921000
 H	-3.551435000	 5.176356000	 2.201674000
 H	-3.488819000	 3.884801000	 4.328434000
 C	 0.343701000	-1.702777000	-3.447948000
 C	 0.234555000	-2.948778000	-4.084039000
 C	 1.613478000	-1.211852000	-3.126981000
 C	 1.375352000	-3.685220000	-4.405850000
 H	-0.749972000	-3.338373000	-4.334810000
 C	 2.756605000	-1.952298000	-3.446327000
 H	 1.711131000	-0.263005000	-2.612548000
 C	 2.642910000	-3.187796000	-4.085714000
 H	 1.274820000	-4.646746000	-4.902221000
 H	 3.737184000	-1.557140000	-3.193971000
 H	 3.532742000	-3.760201000	-4.333116000
 H	 1.593325000	 0.392992000	 3.834385000
 C	-1.770214000	 3.635818000	-3.209876000
 H	-2.573396000	 3.382799000	-2.511055000
 H	-1.532062000	 4.697016000	-3.101960000
 H	-2.117487000	 3.455290000	-4.229651000
 C	 0.622573000	 3.153083000	-3.932183000
 H	 1.530000000	 2.573452000	-3.730671000
 H	 0.290653000	 2.943635000	-4.951228000
 H	 0.859434000	 4.215588000	-3.848948000
 S	 2.520210000	-0.224951000	 1.247704000
 O	 2.644184000	 0.887844000	 2.226858000
 O	 2.097481000	 0.101700000	-0.139115000
 C	 4.067687000	-1.103526000	 1.171517000
 C	 4.919930000	-1.063667000	 2.278590000
 C	 4.358766000	-1.852564000	 0.027209000
 C	 6.102800000	-1.802034000	 2.230266000
 H	 4.669641000	-0.463401000	 3.146811000
 C	 5.544468000	-2.583176000	-0.001884000
 H	 3.669453000	-1.872174000	-0.808483000
 C	 6.410337000	-2.560289000	 1.096616000
 H	 6.783240000	-1.782125000	 3.076101000
 H	 5.788219000	-3.173229000	-0.880149000
 H	 7.331405000	-3.135254000	 1.068562000
 H	-2.305662000	-0.306706000	 1.348313000
 N	-4.171360000	-0.155425000	 1.301134000
 C	-4.463311000	 0.398576000	-0.047751000
 C	-4.460480000	 0.772964000	 2.428692000
 C	-4.584250000	-1.560383000	 1.479603000
 H	-5.551067000	 0.501655000	-0.194644000
 C	-3.928981000	-0.533682000	-1.147003000
 C	-3.832592000	 1.786554000	-0.236307000
 H	-3.828709000	 1.644684000	 2.242070000
 C	-3.993019000	 0.206788000	 3.774467000
 C	-5.911272000	 1.277693000	 2.532989000
 H	-3.969715000	-2.169046000	 0.806545000
 H	-4.293096000	-1.866479000	 2.486866000
 C	-6.062239000	-1.913933000	 1.253195000
 H	-4.452823000	-1.492704000	-1.189898000
 H	-4.051294000	-0.052610000	-2.123673000
 H	-2.861580000	-0.726325000	-0.995806000
 H	-4.259218000	 2.547435000	 0.421866000
 H	-2.751097000	 1.754118000	-0.063383000
 H	-4.002565000	 2.118527000	-1.266435000
 H	-2.968600000	-0.178009000	 3.715009000
 H	-4.005424000	 1.008637000	 4.520420000
 H	-4.645883000	-0.591317000	 4.145584000
 H	-6.284842000	 1.660349000	 1.577305000
 H	-6.594306000	 0.493332000	 2.874711000
 H	-5.961002000	 2.099166000	 3.258426000
 H	-6.191228000	-3.001017000	 1.327456000
 H	-6.715865000	-1.450301000	 1.997655000
 H	-6.411218000	-1.607633000	 0.260845000

-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

