%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	 4.081980000	 12.474927000	-6.036942000
 H	 3.372419000	 12.147657000	-6.801505000
 N	 3.690976000	 11.878026000	-4.742950000
 O	 3.842280000	 14.074273000	-4.312927000
 Cu	 3.612090000	 9.785228000	-4.369687000
 C	 3.929524000	 13.993939000	-5.766229000
 H	 3.002724000	 14.407054000	-6.174786000
 H	 4.781212000	 14.594391000	-6.086803000
 N	 3.495809000	 10.193416000	-2.383952000
 O	 3.252678000	 11.321765000	-0.463024000
 C	 3.645399000	 12.816405000	-3.870408000
 C	 3.356731000	 12.736940000	-2.384925000
 C	 3.398931000	 11.335274000	-1.802828000
 C	 3.415910000	 9.936530000	-0.035117000
 H	 4.400699000	 9.851155000	 0.432062000
 H	 2.637270000	 9.715598000	 0.695195000
 C	 3.312534000	 9.134108000	-1.348115000
 H	 4.127653000	 8.419343000	-1.450619000
 C	 3.048595000	 8.793827000	-6.059281000
 C	 3.966124000	 7.985969000	-5.867696000
 C	 4.963424000	 6.915157000	-5.866558000
 C	 4.334232000	 5.531216000	-5.756155000
 C	 5.924169000	 7.079489000	-7.088336000
 O	 6.301967000	 8.403455000	-7.359727000
 H	 6.798002000	 6.428178000	-6.950798000
 H	 5.377620000	 6.715281000	-7.963194000
 C	 4.979650000	 4.395612000	-6.269430000
 C	 3.191645000	 2.978616000	-5.454750000
 C	 4.407520000	 3.130085000	-6.123181000
 C	 3.109631000	 5.369739000	-5.089789000
 C	 2.544381000	 4.104639000	-4.938198000
 H	 2.598103000	 6.239151000	-4.694375000
 H	 5.935507000	 4.479534000	-6.773447000
 H	 4.920371000	 2.262730000	-6.529296000
 H	 2.750186000	 1.992464000	-5.339484000
 H	 1.593846000	 4.000316000	-4.421684000
 C	 5.483374000	 12.061892000	-6.459910000
 C	 5.880990000	 12.298785000	-7.783638000
 C	 6.393954000	 11.484346000	-5.569603000
 C	 7.168290000	 11.970533000	-8.207906000
 H	 5.175238000	 12.740052000	-8.484567000
 C	 7.683829000	 11.149882000	-5.995150000
 H	 6.092112000	 11.269362000	-4.550092000
 C	 8.074788000	 11.393117000	-7.312729000
 H	 7.461391000	 12.156747000	-9.237790000
 H	 8.372714000	 10.685702000	-5.295396000
 H	 9.075544000	 11.128751000	-7.643811000
 C	 1.985975000	 8.433749000	-1.580139000
 C	 1.960008000	 7.141301000	-2.115219000
 C	 0.773337000	 9.085710000	-1.310825000
 C	 0.741408000	 6.503862000	-2.369038000
 H	 2.895407000	 6.639324000	-2.340255000
 C	-0.443314000	 8.447948000	-1.555463000
 H	 0.776212000	 10.095968000	-0.907559000
 C	-0.462443000	 7.153572000	-2.086801000
 H	 0.738203000	 5.497436000	-2.779197000
 H	-1.375410000	 8.960536000	-1.334070000
 H	-1.409994000	 6.656469000	-2.276565000
 H	 6.677433000	 8.796612000	-6.550752000
 C	 1.917745000	 13.286976000	-2.162767000
 H	 1.179516000	 12.666464000	-2.682662000
 H	 1.852535000	 14.308811000	-2.545766000
 H	 1.683241000	 13.295622000	-1.095445000
 C	 4.387252000	 13.617227000	-1.629459000
 H	 5.405097000	 13.242184000	-1.781341000
 H	 4.167079000	 13.608376000	-0.560460000
 H	 4.335971000	 14.645412000	-1.991942000
 S	 6.025206000	 7.180153000	-4.287293000
 O	 6.797284000	 8.431640000	-4.500570000
 O	 5.144984000	 7.067498000	-3.105775000
 C	 7.186205000	 5.818670000	-4.237008000
 C	 8.431046000	 5.966145000	-4.855972000
 C	 6.815635000	 4.637937000	-3.586827000
 C	 9.323332000	 4.894131000	-4.826121000
 H	 8.695687000	 6.900340000	-5.339578000
 C	 7.720260000	 3.577015000	-3.563845000
 H	 5.844310000	 4.555102000	-3.111928000
 C	 8.966885000	 3.703989000	-4.184660000
 H	 10.295816000	 4.991076000	-5.299297000
 H	 7.450647000	 2.652563000	-3.062108000
 H	 9.666150000	 2.872866000	-4.164773000
 H	 1.816702000	 9.343520000	-6.210881000
 C	-0.318193000	 8.978946000	-6.995155000
 C	-1.775863000	 9.499436000	-6.796534000
 H	 0.024762000	 9.081525000	-8.028611000
 H	-0.203367000	 7.932731000	-6.697070000
 H	-2.187428000	 9.868073000	-7.741302000
 H	-2.427866000	 8.698592000	-6.433921000
 C	 0.509313000	 11.221312000	-6.517883000
 H	 1.218890000	 11.763522000	-5.886964000
 H	 0.833174000	 11.308406000	-7.558848000
 C	-0.960401000	 11.704668000	-6.307877000
 H	-1.000149000	 12.519047000	-5.577083000
 H	-1.384441000	 12.073885000	-7.246862000
 C	-1.265503000	 10.115636000	-4.534290000
 H	-1.322796000	 10.927505000	-3.802130000
 H	-1.900345000	 9.298765000	-4.178400000
 C	 0.203595000	 9.630327000	-4.708932000
 H	 0.912117000	 10.215450000	-4.116224000
 H	 0.335083000	 8.579344000	-4.440851000
 N	-1.804031000	 10.601076000	-5.817359000
 N	 0.588838000	 9.786461000	-6.138065000

-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

