%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_S_premin_v1

1 1
 C	 0.035127000	-0.464368000	 0.757361000
 C	-0.146790000	-1.396624000	 1.575132000
 C	-0.250640000	-2.416064000	 2.468155000
 C	-1.414277000	-3.288461000	 2.505915000
 C	 0.922301000	-2.634132000	 3.415561000
 O	 1.930211000	-1.674935000	 3.330597000
 H	 1.299285000	-3.656458000	 3.234435000
 H	 0.528586000	-2.625366000	 4.441149000
 C	-1.514641000	-4.339373000	 3.447056000
 C	-3.654243000	-4.982719000	 2.521171000
 C	-2.625867000	-5.175104000	 3.450998000
 C	-2.462375000	-3.109086000	 1.571756000
 C	-3.568738000	-3.947755000	 1.581743000
 H	-2.386246000	-2.315239000	 0.836060000
 H	-0.726577000	-4.506139000	 4.173044000
 H	-2.692864000	-5.978953000	 4.178046000
 H	-4.519363000	-5.639954000	 2.527330000
 H	-4.364374000	-3.800447000	 0.857302000
 H	 2.406041000	-1.835534000	 2.472930000
 S	 2.607665000	-3.028748000	-0.153064000
 O	 3.231857000	-2.418705000	 1.115081000
 C	 3.925596000	-4.197279000	-0.669388000
 C	 4.900254000	-4.611095000	 0.239130000
 C	 3.936556000	-4.661783000	-1.988223000
 C	 5.911780000	-5.479546000	-0.183368000
 H	 4.873055000	-4.231564000	 1.255863000
 C	 4.944076000	-5.534671000	-2.403995000
 H	 3.175774000	-4.326233000	-2.687248000
 C	 5.935195000	-5.939797000	-1.503009000
 H	 6.681591000	-5.794487000	 0.516552000
 H	 4.961182000	-5.893112000	-3.430057000
 H	 6.721837000	-6.614958000	-1.829271000
 O	 2.658537000	-2.031339000	-1.346165000
 H	 4.115117000	-1.307505000	-1.556178000
 N	 4.955892000	-0.731090000	-1.869907000
 C	 5.199504000	 0.286004000	-0.749423000
 C	 4.419034000	-0.092890000	-3.159666000
 C	 6.068870000	-1.737881000	-2.044297000
 H	 4.237946000	 0.767800000	-0.562248000
 C	 5.681652000	-0.444546000	 0.505391000
 C	 6.224501000	 1.343899000	-1.165695000
 H	 5.088431000	 0.755889000	-3.305666000
 C	 4.497886000	-0.981860000	-4.399412000
 C	 3.014786000	 0.465966000	-2.939530000
 H	 5.712808000	-2.475545000	-2.762006000
 H	 6.143688000	-2.260479000	-1.091364000
 C	 7.418972000	-1.176386000	-2.464655000
 H	 4.945996000	-1.143440000	 0.909217000
 H	 5.888611000	 0.292672000	 1.281758000
 H	 6.605691000	-0.991390000	 0.295750000
 H	 5.854088000	 2.011130000	-1.949018000
 H	 7.159936000	 0.874454000	-1.487667000
 H	 6.442682000	 1.960508000	-0.287284000
 H	 5.516754000	-1.309684000	-4.620736000
 H	 4.154100000	-0.389961000	-5.254532000
 H	 3.856766000	-1.862964000	-4.325971000
 H	 2.967961000	 1.076891000	-2.033134000
 H	 2.258839000	-0.323481000	-2.881613000
 H	 2.760620000	 1.100779000	-3.793892000
 H	 8.159382000	-1.980613000	-2.390729000
 H	 7.750981000	-0.358284000	-1.818158000
 H	 7.417058000	-0.824642000	-3.499185000
 C	-1.231167000	 0.501111000	-3.119186000
 H	-2.125945000	 0.530119000	-2.487458000
 N	-0.229553000	 1.352893000	-2.446687000
 O	-0.826528000	 2.515880000	-4.272438000
 Cu	 0.427652000	 0.874107000	-0.507155000
 C	-1.508980000	 1.228773000	-4.454909000
 H	-1.072616000	 0.744678000	-5.330961000
 H	-2.565433000	 1.432676000	-4.631397000
 N	 1.482301000	 2.659346000	-0.616624000
 O	 2.313296000	 4.618998000	-1.321343000
 C	-0.117562000	 2.432767000	-3.126236000
 C	 0.662930000	 3.687530000	-2.788124000
 C	 1.491213000	 3.570602000	-1.519910000
 C	 2.933533000	 4.440989000	-0.011988000
 H	 2.603955000	 5.264315000	 0.625103000
 H	 4.014950000	 4.494407000	-0.146589000
 C	 2.447195000	 3.047521000	 0.449620000
 H	 3.269440000	 2.328084000	 0.413755000
 C	-0.791165000	-0.946554000	-3.229104000
 C	-1.321396000	-1.890934000	-2.340982000
 C	 0.163199000	-1.361222000	-4.167540000
 C	-0.912587000	-3.225287000	-2.387884000
 H	-2.057387000	-1.575365000	-1.605776000
 C	 0.570831000	-2.695065000	-4.219888000
 H	 0.599658000	-0.642247000	-4.855701000
 C	 0.034697000	-3.630291000	-3.330506000
 H	-1.330606000	-3.942703000	-1.686635000
 H	 1.310469000	-3.003869000	-4.954021000
 H	 0.355417000	-4.667856000	-3.370987000
 C	 1.793766000	 2.945072000	 1.812421000
 C	 1.998461000	 1.785453000	 2.570199000
 C	 0.903269000	 3.918870000	 2.283887000
 C	 1.332863000	 1.598191000	 3.782946000
 H	 2.656419000	 1.005624000	 2.195699000
 C	 0.245503000	 3.740751000	 3.502717000
 H	 0.711329000	 4.815684000	 1.699871000
 C	 0.459170000	 2.580364000	 4.254645000
 H	 1.488562000	 0.673618000	 4.329589000
 H	-0.437727000	 4.505403000	 3.863134000
 H	-0.059156000	 2.442460000	 5.200065000
 C	 1.586859000	 4.052720000	-3.977408000
 H	 2.349922000	 3.284387000	-4.135069000
 H	 0.991516000	 4.145988000	-4.888362000
 H	 2.084917000	 5.005146000	-3.784194000
 C	-0.370265000	 4.828730000	-2.555665000
 H	-1.042438000	 4.581156000	-1.727224000
 H	 0.155182000	 5.757377000	-2.318927000
 H	-0.964218000	 4.979362000	-3.460521000

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

-Cu 0
LANL2DZ


