%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_postmin_v4_mirror

1 1
 C	 2.092142000	 3.312883000	 2.964478000
 H	 2.933254000	 2.630158000	 3.106143000
 N	 1.629033000	 3.184899000	 1.557381000
 O	 2.108579000	 5.368052000	 1.773670000
 Cu	 0.743329000	 1.409981000	 0.854866000
 C	 2.558164000	 4.787951000	 3.035820000
 H	 2.110803000	 5.363008000	 3.847513000
 H	 3.645953000	 4.885004000	 3.072897000
 N	-0.003918000	 2.559338000	-0.696558000
 O	-0.329508000	 4.247225000	-2.139891000
 C	 1.638349000	 4.349449000	 1.024329000
 C	 1.259070000	 4.730275000	-0.395864000
 C	 0.267206000	 3.767805000	-1.028272000
 C	-1.289605000	 3.233829000	-2.564541000
 H	-1.205599000	 3.117779000	-3.645241000
 H	-2.287169000	 3.602055000	-2.310729000
 C	-0.901173000	 1.986719000	-1.741405000
 H	-1.773214000	 1.561372000	-1.240423000
 C	 0.782161000	-0.381161000	 1.461510000
 C	 0.906037000	-1.559000000	 1.800388000
 C	 1.121632000	-2.955169000	 2.096974000
 C	-0.001203000	-3.882440000	 1.651814000
 C	 1.613298000	-3.190282000	 3.555101000
 O	 2.543814000	-2.238196000	 4.018524000
 H	 2.009276000	-4.211294000	 3.654374000
 H	 0.729225000	-3.115629000	 4.195629000
 C	-0.264435000	-5.096611000	 2.303501000
 C	-1.998420000	-5.613926000	 0.692610000
 C	-1.262866000	-5.951197000	 1.829917000
 C	-0.750370000	-3.548533000	 0.512237000
 C	-1.737395000	-4.408401000	 0.033641000
 H	-0.545257000	-2.611704000	 0.006715000
 H	 0.305111000	-5.395635000	 3.176156000
 H	-1.457774000	-6.884906000	 2.350371000
 H	-2.770304000	-6.283549000	 0.322870000
 H	-2.305167000	-4.134841000	-0.851719000
 C	 0.968955000	 2.909765000	 3.901402000
 C	 0.991542000	 1.650985000	 4.512813000
 C	-0.142176000	 3.742561000	 4.093993000
 C	-0.072559000	 1.233906000	 5.316419000
 H	 1.830662000	 0.982413000	 4.341324000
 C	-1.205499000	 3.328655000	 4.897543000
 H	-0.183663000	 4.716233000	 3.610710000
 C	-1.172069000	 2.072342000	 5.512250000
 H	-0.042398000	 0.252401000	 5.781748000
 H	-2.059476000	 3.984883000	 5.043684000
 H	-2.000155000	 1.750306000	 6.138106000
 C	-0.163742000	 0.883860000	-2.481170000
 C	-0.322005000	-0.444113000	-2.065222000
 C	 0.741806000	 1.169109000	-3.512157000
 C	 0.405073000	-1.472566000	-2.667793000
 H	-1.004035000	-0.668053000	-1.249834000
 C	 1.454038000	 0.140240000	-4.132466000
 H	 0.899332000	 2.195847000	-3.833721000
 C	 1.288548000	-1.182445000	-3.710312000
 H	 0.294585000	-2.491640000	-2.310943000
 H	 2.144046000	 0.373240000	-4.939483000
 H	 1.850615000	-1.981314000	-4.187034000
 H	 3.259724000	-2.199016000	 3.357949000
 C	 0.683509000	 6.164846000	-0.422453000
 H	-0.233540000	 6.232473000	 0.172256000
 H	 1.413670000	 6.867558000	-0.016738000
 H	 0.453189000	 6.452568000	-1.449749000
 C	 2.560069000	 4.662387000	-1.248908000
 H	 2.969443000	 3.647143000	-1.247360000
 H	 2.342237000	 4.955148000	-2.280147000
 H	 3.306837000	 5.349521000	-0.839548000
 S	 2.629648000	-3.410533000	 0.946644000
 C	 2.929743000	-5.169917000	 1.088265000
 C	 3.816802000	-5.637421000	 2.062201000
 C	 2.229810000	-6.036848000	 0.243720000
 C	 4.008808000	-7.013936000	 2.185485000
 H	 4.349043000	-4.938827000	 2.699019000
 C	 2.432878000	-7.409502000	 0.380640000
 H	 1.544394000	-5.644545000	-0.499465000
 C	 3.317293000	-7.895396000	 1.348973000
 H	 4.698659000	-7.395852000	 2.932115000
 H	 1.899222000	-8.098380000	-0.267263000
 H	 3.469558000	-8.966099000	 1.451177000
 O	 2.309013000	-3.100507000	-0.460974000
 O	 3.828391000	-2.718707000	 1.544578000
 H	 4.728777000	-1.534235000	 0.506778000
 N	 5.314158000	-0.982080000	-0.146952000
 C	 4.624287000	 0.388105000	-0.254286000
 C	 6.741818000	-0.990288000	 0.465031000
 C	 5.280863000	-1.797813000	-1.427079000
 H	 5.337125000	 1.040190000	-0.759501000
 C	 3.344254000	 0.301438000	-1.085866000
 C	 4.306118000	 0.922993000	 1.143104000
 H	 7.237380000	-1.808034000	-0.062181000
 C	 7.535184000	 0.286939000	 0.199507000
 C	 6.691355000	-1.362562000	 1.947239000
 H	 4.231270000	-1.939234000	-1.681090000
 H	 5.679042000	-2.778565000	-1.154924000
 C	 6.069313000	-1.189964000	-2.576474000
 H	 3.531291000	 0.091282000	-2.139625000
 H	 2.845141000	 1.273515000	-1.033237000
 H	 2.646449000	-0.441318000	-0.690382000
 H	 5.192631000	 1.081811000	 1.759060000
 H	 3.614805000	 0.253803000	 1.666186000
 H	 3.798260000	 1.884006000	 1.027659000
 H	 7.561945000	 0.549683000	-0.861416000
 H	 8.566193000	 0.105648000	 0.520871000
 H	 7.159852000	 1.143068000	 0.766711000
 H	 6.194034000	-2.324332000	 2.099945000
 H	 6.182710000	-0.607750000	 2.552306000
 H	 7.719329000	-1.451072000	 2.314041000
 H	 5.902117000	-1.803631000	-3.467827000
 H	 7.145093000	-1.178475000	-2.377906000
 H	 5.745169000	-0.170730000	-2.806480000

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

-Cu 0
LANL2DZ


