%nprocshared=12
%mem=20GB
#p opt freq=NoRaman genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

TSX_fromjacs2010_base_IRC_R_min

1 1
 Cu	 0.392490000	 0.304803000	 0.027211000
 C	-1.568838000	 0.604458000	-0.434652000
 C	-1.375882000	-0.502347000	-0.981516000
 H	-2.308699000	 1.532333000	 0.804317000
 N	-2.666554000	 2.137760000	 1.629279000
 C	-2.548425000	 1.250464000	 2.870842000
 H	-3.017529000	 1.798620000	 3.690266000
 C	-4.087677000	 2.603762000	 1.252355000
 H	-3.922679000	 3.574154000	 0.777285000
 C	-1.686772000	 3.285056000	 1.581225000
 H	-0.689651000	 2.842938000	 1.598124000
 H	-1.812752000	 3.728477000	 0.589596000
 C	-1.565127000	-1.744274000	-1.747506000
 C	-0.270749000	-2.377769000	-2.221643000
 C	-2.611565000	-1.541189000	-2.867214000
 O	-2.314240000	-2.687184000	-0.897662000
 C	-0.104489000	-3.767043000	-2.236917000
 C	 0.768896000	-1.551907000	-2.667933000
 O	-3.860934000	-1.692007000	-2.160085000
 H	-2.537028000	-2.324371000	-3.628301000
 H	-2.570659000	-0.552206000	-3.320886000
 C	-3.639192000	-2.440677000	-1.056710000
 C	 1.105952000	-4.321353000	-2.662182000
 H	-0.908117000	-4.412270000	-1.898011000
 C	 1.971273000	-2.108655000	-3.104112000
 H	 0.643135000	-0.474741000	-2.666181000
 O	-4.497479000	-2.839774000	-0.315855000
 C	 2.147713000	-3.495233000	-3.092512000
 H	 1.233160000	-5.400331000	-2.654077000
 H	 2.768963000	-1.455291000	-3.447212000
 H	 3.087830000	-3.929461000	-3.421706000
 N	 1.550915000	 2.078801000	 0.058867000
 C	 1.287337000	 3.210042000	-0.870528000
 C	 2.778044000	 2.146427000	 0.427384000
 H	 0.408037000	 3.750440000	-0.512343000
 C	 2.568821000	 4.067582000	-0.725488000
 C	 1.015031000	 2.676596000	-2.265446000
 O	 3.494294000	 3.203201000	 0.002720000
 C	 3.493581000	 1.193125000	 1.370418000
 H	 3.037676000	 4.337389000	-1.672271000
 H	 2.412612000	 4.963543000	-0.119176000
 C	-0.270728000	 2.743528000	-2.811141000
 C	 2.035510000	 2.053616000	-2.999281000
 C	 3.152701000	-0.261294000	 1.078991000
 C	 5.018589000	 1.413115000	 1.324410000
 C	 2.951549000	 1.485182000	 2.802633000
 C	-0.536969000	 2.200949000	-4.071596000
 H	-1.069679000	 3.209950000	-2.241542000
 C	 1.774991000	 1.517845000	-4.260884000
 H	 3.038122000	 1.985411000	-2.582873000
 N	 2.060621000	-0.732519000	 0.594674000
 O	 4.061195000	-1.152750000	 1.515795000
 H	 5.508612000	 0.755100000	 2.044248000
 H	 5.421811000	 1.202770000	 0.329067000
 H	 5.252888000	 2.448164000	 1.580909000
 H	 1.872779000	 1.311077000	 2.848870000
 H	 3.451207000	 0.837157000	 3.528969000
 H	 3.158732000	 2.526906000	 3.068553000
 C	 0.484890000	 1.586234000	-4.798313000
 H	-1.541289000	 2.259131000	-4.482727000
 H	 2.574460000	 1.041459000	-4.821695000
 C	 2.073562000	-2.211016000	 0.799667000
 C	 3.548912000	-2.475094000	 1.158480000
 H	 0.280309000	 1.163119000	-5.777979000
 H	 1.796133000	-2.697630000	-0.136611000
 C	 1.058106000	-2.539524000	 1.878941000
 H	 3.700167000	-3.135162000	 2.012650000
 H	 4.127487000	-2.830073000	 0.301488000
 C	-0.187459000	-3.066178000	 1.524559000
 C	 1.305792000	-2.217954000	 3.221845000
 C	-1.176542000	-3.267803000	 2.490470000
 H	-0.390676000	-3.306917000	 0.488273000
 C	 0.325077000	-2.430959000	 4.191267000
 H	 2.263873000	-1.794160000	 3.512950000
 C	-0.921241000	-2.952934000	 3.826757000
 H	-2.144840000	-3.659552000	 2.191908000
 H	 0.530662000	-2.185464000	 5.229903000
 H	-1.686943000	-3.111354000	 4.581448000
 C	-1.854125000	 4.334303000	 2.670148000
 H	-1.052801000	 5.074408000	 2.565990000
 H	-2.807303000	 4.864702000	 2.586771000
 H	-1.781335000	 3.903114000	 3.673486000
 C	-1.082077000	 0.978933000	 3.225906000
 H	-0.536781000	 1.876897000	 3.526648000
 H	-1.059069000	 0.283136000	 4.069542000
 H	-0.556444000	 0.501958000	 2.392247000
 C	-3.275396000	-0.079587000	 2.644805000
 H	-4.352245000	 0.038171000	 2.516087000
 H	-2.871300000	-0.602426000	 1.772531000
 H	-3.116704000	-0.715308000	 3.520922000
 C	-5.008779000	 2.829443000	 2.451052000
 H	-4.558931000	 3.480159000	 3.205888000
 H	-5.916070000	 3.322270000	 2.085867000
 H	-5.313081000	 1.895039000	 2.930295000
 C	-4.707459000	 1.683591000	 0.195638000
 H	-4.074542000	 1.612476000	-0.693268000
 H	-4.884489000	 0.670836000	 0.565042000
 H	-5.672344000	 2.106506000	-0.104742000

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


