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

NuAtt_R_min_v1

1 1
 C	 0.571762000	 3.748219000	-1.253502000
 H	-0.259482000	 3.412686000	-1.876875000
 N	 0.398758000	 3.161977000	 0.107874000
 O	 0.653659000	 5.356843000	 0.478862000
 Cu	 0.415503000	 1.131688000	 0.397840000
 C	 0.477312000	 5.261251000	-0.968333000
 H	-0.510232000	 5.665751000	-1.204458000
 H	 1.248119000	 5.867639000	-1.443734000
 N	 0.629442000	 1.507907000	 2.397953000
 O	 0.492572000	 2.567122000	 4.368695000
 C	 0.518200000	 4.107860000	 0.965341000
 C	 0.524424000	 4.036872000	 2.478128000
 C	 0.544498000	 2.623284000	 3.024710000
 C	 0.583614000	 1.160145000	 4.745147000
 H	 1.497934000	 1.034271000	 5.329201000
 H	-0.283388000	 0.922368000	 5.363716000
 C	 0.625531000	 0.404120000	 3.393477000
 H	 1.570244000	-0.128433000	 3.280293000
 C	 0.150138000	-0.332155000	-0.708503000
 C	-0.020851000	-1.302533000	-1.483006000
 C	-0.147854000	-2.367112000	-2.319630000
 C	-1.248432000	-3.310641000	-2.189557000
 C	 0.908972000	-2.549786000	-3.401431000
 O	 1.870993000	-1.542970000	-3.456775000
 H	 1.356288000	-3.549496000	-3.261584000
 H	 0.384680000	-2.577942000	-4.366940000
 C	-1.364226000	-4.426111000	-3.051149000
 C	-3.365847000	-5.132376000	-1.891912000
 C	-2.414102000	-5.325106000	-2.899804000
 C	-2.218532000	-3.132013000	-1.174743000
 C	-3.264357000	-4.033475000	-1.030008000
 H	-2.129853000	-2.287354000	-0.500149000
 H	-0.636128000	-4.594845000	-3.836319000
 H	-2.492420000	-6.178546000	-3.566585000
 H	-4.183208000	-5.838879000	-1.777454000
 H	-3.999869000	-3.885398000	-0.244825000
 C	 1.878638000	 3.238433000	-1.835814000
 C	 1.864955000	 2.100259000	-2.651729000
 C	 3.109784000	 3.815278000	-1.493174000
 C	 3.055788000	 1.547221000	-3.127053000
 H	 0.917797000	 1.628182000	-2.896077000
 C	 4.301657000	 3.275545000	-1.981506000
 H	 3.146446000	 4.685643000	-0.842521000
 C	 4.276559000	 2.141121000	-2.799659000
 H	 3.018572000	 0.650707000	-3.737772000
 H	 5.250033000	 3.738425000	-1.721344000
 H	 5.205646000	 1.718808000	-3.172572000
 C	-0.510484000	-0.559567000	 3.114068000
 C	-0.229478000	-1.806283000	 2.541932000
 C	-1.843480000	-0.189161000	 3.338622000
 C	-1.270744000	-2.679614000	 2.215588000
 H	 0.798583000	-2.077313000	 2.311418000
 C	-2.882808000	-1.061275000	 3.010184000
 H	-2.075951000	 0.784500000	 3.764429000
 C	-2.597592000	-2.311198000	 2.450507000
 H	-1.043728000	-3.640711000	 1.762171000
 H	-3.913149000	-0.766688000	 3.191502000
 H	-3.406974000	-2.990346000	 2.195289000
 H	 2.448684000	-1.662401000	-2.656058000
 C	-0.749224000	 4.756207000	 2.997874000
 H	-1.653179000	 4.246839000	 2.647261000
 H	-0.761729000	 5.786959000	 2.635126000
 H	-0.751535000	 4.766196000	 4.090234000
 C	 1.799447000	 4.758209000	 2.996692000
 H	 2.703044000	 4.275831000	 2.608375000
 H	 1.822388000	 4.724916000	 4.088433000
 H	 1.792831000	 5.802084000	 2.675958000
 S	 2.737050000	-3.052256000	-0.211617000
 O	 3.354118000	-2.177535000	-1.317823000
 C	 4.077112000	-4.272949000	 0.070656000
 C	 5.112507000	-4.411349000	-0.853566000
 C	 4.042483000	-5.057812000	 1.227220000
 C	 6.138758000	-5.328628000	-0.606283000
 H	 5.115720000	-3.785116000	-1.740466000
 C	 5.066226000	-5.976554000	 1.467947000
 H	 3.231004000	-4.938520000	 1.939863000
 C	 6.117424000	-6.108855000	 0.553350000
 H	 6.954376000	-5.432486000	-1.317406000
 H	 5.048132000	-6.584192000	 2.369042000
 H	 6.915312000	-6.821833000	 0.743268000
 O	 2.747275000	-2.315699000	 1.158793000
 H	 4.181090000	-1.683667000	 1.581724000
 N	 4.999634000	-1.196479000	 2.065375000
 C	 5.133178000	 0.157059000	 1.356865000
 C	 4.472204000	-1.091205000	 3.502231000
 C	 6.181484000	-2.116031000	 1.864667000
 H	 5.873245000	 0.725739000	 1.923994000
 C	 3.783632000	 0.884513000	 1.368001000
 C	 5.623382000	-0.028216000	-0.081013000
 H	 3.445198000	-0.756589000	 3.352946000
 C	 5.194208000	-0.072870000	 4.382246000
 C	 4.396971000	-2.469667000	 4.157015000
 H	 5.904969000	-3.077237000	 2.295844000
 H	 6.248844000	-2.279384000	 0.789963000
 C	 7.510894000	-1.628402000	 2.421615000
 H	 3.466463000	 1.189897000	 2.367837000
 H	 3.863911000	 1.790744000	 0.759965000
 H	 3.001926000	 0.255216000	 0.931573000
 H	 6.654094000	-0.390206000	-0.131154000
 H	 4.968078000	-0.709035000	-0.635839000
 H	 5.594438000	 0.946827000	-0.575367000
 H	 5.174082000	 0.938618000	 3.968033000
 H	 4.675359000	-0.039795000	 5.346793000
 H	 6.233018000	-0.349103000	 4.575123000
 H	 3.906523000	-3.193114000	 3.499631000
 H	 5.383073000	-2.850080000	 4.442347000
 H	 3.798980000	-2.381605000	 5.070139000
 H	 8.292128000	-2.318483000	 2.084205000
 H	 7.772511000	-0.629058000	 2.059945000
 H	 7.527111000	-1.621144000	 3.514309000

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

-Cu 0
LANL2DZ


