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

TS_proR_base_v2_SP

1 1
 C	 4.080598000	 13.022880000	-5.614149000
 H	 3.120642000	 13.036358000	-6.140343000
 N	 3.882527000	 12.273718000	-4.350162000
 O	 4.236020000	 14.385024000	-3.681393000
 Cu	 3.505630000	 10.245611000	-4.268568000
 C	 4.451831000	 14.446175000	-5.120774000
 H	 3.811951000	 15.231639000	-5.525520000
 H	 5.502599000	 14.695870000	-5.288158000
 N	 3.514250000	 10.379672000	-2.184294000
 O	 3.436073000	 11.290289000	-0.134994000
 C	 3.974410000	 13.100020000	-3.372343000
 C	 3.799408000	 12.881205000	-1.881647000
 C	 3.584263000	 11.439058000	-1.467515000
 C	 3.299326000	 9.861676000	 0.122302000
 H	 4.176608000	 9.542171000	 0.689735000
 H	 2.397308000	 9.714876000	 0.718705000
 C	 3.232657000	 9.226772000	-1.291217000
 H	 4.024594000	 8.492474000	-1.438591000
 C	 2.831938000	 8.707025000	-5.349578000
 C	 3.714718000	 7.867460000	-5.542250000
 C	 4.764697000	 6.875791000	-5.694881000
 C	 4.259098000	 5.446269000	-5.550965000
 C	 5.590975000	 7.119639000	-6.997571000
 O	 5.792188000	 8.473257000	-7.309766000
 H	 6.541671000	 6.571955000	-6.936585000
 H	 5.013683000	 6.684365000	-7.818630000
 C	 4.976403000	 4.370054000	-6.096841000
 C	 3.353152000	 2.806082000	-5.210651000
 C	 4.522802000	 3.060597000	-5.929541000
 C	 3.082001000	 5.181913000	-4.835077000
 C	 2.633964000	 3.872531000	-4.664645000
 H	 2.515571000	 6.005994000	-4.418777000
 H	 5.900298000	 4.538365000	-6.638438000
 H	 5.091270000	 2.239917000	-6.357979000
 H	 3.004015000	 1.785555000	-5.079095000
 H	 1.719227000	 3.686883000	-4.107760000
 C	 5.134273000	 12.391029000	-6.498232000
 C	 4.995070000	 12.427075000	-7.890145000
 C	 6.281582000	 11.810506000	-5.939599000
 C	 5.992367000	 11.900668000	-8.714989000
 H	 4.104221000	 12.870587000	-8.328927000
 C	 7.277008000	 11.281641000	-6.762929000
 H	 6.388824000	 11.764358000	-4.859767000
 C	 7.134492000	 11.326372000	-8.153048000
 H	 5.872418000	 11.932813000	-9.794586000
 H	 8.157962000	 10.826489000	-6.317972000
 H	 7.905547000	 10.907486000	-8.793707000
 C	 1.899820000	 8.599461000	-1.649606000
 C	 1.837494000	 7.264893000	-2.062190000
 C	 0.719239000	 9.354115000	-1.592671000
 C	 0.611500000	 6.686002000	-2.403193000
 H	 2.753914000	 6.686712000	-2.132097000
 C	-0.505558000	 8.779378000	-1.934887000
 H	 0.756766000	 10.394387000	-1.276582000
 C	-0.562206000	 7.440904000	-2.340997000
 H	 0.575698000	 5.646693000	-2.719366000
 H	-1.415416000	 9.371466000	-1.881524000
 H	-1.516079000	 6.990952000	-2.602975000
 H	 6.234934000	 8.902738000	-6.555382000
 C	 2.553016000	 13.696927000	-1.435161000
 H	 1.653083000	 13.343745000	-1.950813000
 H	 2.699671000	 14.754259000	-1.667954000
 H	 2.407053000	 13.589498000	-0.357988000
 C	 5.068799000	 13.404194000	-1.155693000
 H	 5.953543000	 12.836500000	-1.464267000
 H	 4.945223000	 13.300549000	-0.075563000
 H	 5.227417000	 14.457969000	-1.393663000
 S	 5.947736000	 7.238064000	-4.210520000
 O	 6.640921000	 8.512911000	-4.533630000
 O	 5.176567000	 7.121692000	-2.956711000
 C	 7.175117000	 5.933653000	-4.225453000
 C	 8.352342000	 6.117978000	-4.956284000
 C	 6.917828000	 4.755676000	-3.518335000
 C	 9.291947000	 5.086799000	-4.981499000
 H	 8.531602000	 7.051073000	-5.479873000
 C	 7.867667000	 3.735480000	-3.552300000
 H	 5.996423000	 4.643246000	-2.957921000
 C	 9.047689000	 3.899538000	-4.284614000
 H	 10.214723000	 5.213913000	-5.539614000
 H	 7.684676000	 2.813396000	-3.008739000
 H	 9.783009000	 3.100167000	-4.308267000
 H	 1.605134000	 9.099864000	-5.695347000
 N	 0.406347000	 9.338871000	-6.230942000
 C	 0.676253000	 9.844356000	-7.599190000
 C	-0.277185000	 8.035053000	-6.235527000
 C	-0.316967000	 10.354391000	-5.427981000
 C	 1.432306000	 11.166350000	-7.511472000
 H	 1.285030000	 9.099706000	-8.122262000
 H	-0.273668000	 9.971922000	-8.135295000
 H	-0.404828000	 7.699177000	-5.202939000
 H	-1.256525000	 8.106673000	-6.723960000
 H	 0.345939000	 7.311641000	-6.769459000
 C	 0.450787000	 11.672919000	-5.436968000
 H	-1.324401000	 10.489511000	-5.845220000
 H	-0.403563000	 9.980996000	-4.403016000
 H	 1.574839000	 11.579972000	-8.513247000
 H	 2.420359000	 10.998034000	-7.059145000
 O	 0.703023000	 12.137395000	-6.761651000
 H	-0.137558000	 12.446851000	-4.935717000
 H	 1.397934000	 11.552712000	-4.892187000

-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

