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

LCuW_OTf_v2

0 1
 C	 5.655051000	 12.850121000	 4.121079000
 H	 6.576011000	 12.398322000	 3.737036000
 N	 4.528634000	 12.298679000	 3.319024000
 O	 4.695562000	 14.436485000	 2.651209000
 Cu	 3.316348000	 10.692497000	 3.915274000
 C	 5.608622000	 14.359043000	 3.784963000
 H	 5.192050000	 14.969970000	 4.590548000
 H	 6.570170000	 14.767226000	 3.471583000
 N	 2.237450000	 10.888350000	 2.227620000
 O	 1.281597000	 11.887041000	 0.464383000
 C	 4.097310000	 13.229274000	 2.548090000
 O	 4.258643260	 8.968528040	 4.656934410
 H	 3.687271610	 8.948572190	 5.453518480
 H	 5.145358480	 9.194656050	 4.992551100
 C	 3.040841000	 13.170806000	 1.457941000
 C	 2.208033000	 11.902004000	 1.446131000
 C	 0.618643000	 10.591127000	 0.532702000
 H	 0.930603000	 10.010741000	-0.340999000
 H	-0.457993000	 10.761466000	 0.502429000
 C	 1.114484000	 9.991393000	 1.869116000
 H	 0.361309000	 10.123196000	 2.650658000
 C	 5.496619000	 12.478782000	 5.580513000
 C	 6.390482000	 11.585860000	 6.184327000
 H	 7.247657000	 11.221248000	 5.623397000
 C	 6.177808000	 11.147575000	 7.496628000
 H	 6.877524000	 10.453545000	 7.954085000
 C	 5.061877000	 11.595836000	 8.212097000
 H	 4.888882000	 11.246702000	 9.226308000
 C	 4.165029000	 12.485720000	 7.612117000
 H	 3.281625000	 12.821324000	 8.146051000
 C	 4.384812000	 12.925270000	 6.307038000
 H	 3.666121000	 13.584293000	 5.836136000
 C	 2.061920000	 14.363944000	 1.629135000
 H	 1.346966000	 14.371511000	 0.803467000
 H	 2.617596000	 15.304104000	 1.624349000
 H	 1.510185000	 14.276177000	 2.567546000
 C	 3.784944000	 13.282989000	 0.097627000
 H	 3.059434000	 13.290636000	-0.719284000
 H	 4.467264000	 12.437819000	-0.043973000
 H	 4.362012000	 14.210851000	 0.065770000
 C	 1.546814000	 8.544535000	 1.809304000
 C	 0.873847000	 7.573301000	 2.557914000
 H	 0.031496000	 7.866444000	 3.180233000
 C	 1.280227000	 6.236274000	 2.513965000
 H	 0.748732000	 5.491014000	 3.099880000
 C	 2.368967000	 5.861654000	 1.723564000
 H	 2.687701000	 4.823162000	 1.690380000
 C	 3.049740000	 6.828768000	 0.975608000
 H	 3.899509000	 6.543723000	 0.360639000
 C	 2.639950000	 8.161439000	 1.018604000
 H	 3.173825000	 8.913622000	 0.442525000
 S	 0.951529640	 10.516906720	 6.614990780
 O	 0.278156910	 11.587769490	 5.858589380
 O	 2.276290870	 10.104391390	 6.056104140
 O	 0.912031670	 10.622243800	 8.088957980
 C	-0.081622490	 9.007386660	 6.274424640
 F	 0.370946770	 7.944898080	 6.979949490
 F	-1.360707030	 9.211753670	 6.619018830
 F	-0.043440630	 8.673874930	 4.971392600

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

-Cu 0
LANL2DZ


