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

LRR_LRR_LRR

2 1
 Cu	 4.789310000	 9.437445000	 15.634015000
 Cu	 2.221629000	 10.742872000	 9.327274000
 O	 5.324268000	 5.984507000	 17.947097000
 O	 8.730667000	 9.066767000	 17.166445000
 O	 2.294491000	 12.292263000	 13.788020000
 O	 0.116596000	 10.516021000	 12.962569000
 O	 5.011257000	 12.497754000	 6.786786000
 O	 2.459109000	 8.952041000	 5.531360000
 N	 4.708740000	 7.624933000	 16.548023000
 N	 6.789795000	 9.704572000	 16.237485000
 N	 3.716756000	 10.939015000	 14.874097000
 N	 1.061043000	 10.595478000	 10.930268000
 N	 3.695826000	 11.777205000	 8.449330000
 N	 1.822938000	 9.660361000	 7.563460000
 C	 3.679802000	 6.577983000	 16.353210000
 H	 3.815518000	 6.180150000	 15.345134000
 C	 4.069322000	 5.501140000	 17.398271000
 H	 3.357289000	 5.422701000	 18.224590000
 H	 4.255321000	 4.525481000	 16.953639000
 C	 5.570087000	 7.179588000	 17.390999000
 C	 6.790526000	 7.877651000	 17.967122000
 C	 7.400867000	 8.902377000	 17.028996000
 C	 9.129627000	 10.049086000	 16.170580000
 H	 9.656836000	 9.517339000	 15.373669000
 H	 9.797117000	 10.767640000	 16.648354000
 C	 7.786399000	 10.654172000	 15.690898000
 H	 7.609242000	 11.624711000	 16.170242000
 C	 2.262766000	 7.083106000	 16.510043000
 C	 1.218924000	 6.398763000	 15.873954000
 H	 1.444964000	 5.526960000	 15.263732000
 C	-0.099213000	 6.842026000	 15.996639000
 H	-0.898759000	 6.306546000	 15.491276000
 C	-0.387253000	 7.982384000	 16.752959000
 H	-1.411299000	 8.335888000	 16.839799000
 C	 0.649334000	 8.664416000	 17.396530000
 H	 0.432815000	 9.550400000	 17.988567000
 C	 1.966413000	 8.212455000	 17.281084000
 H	 2.772393000	 8.753265000	 17.766490000
 C	 6.297993000	 8.664513000	 19.218798000
 H	 7.141898000	 9.178504000	 19.690527000
 H	 5.864212000	 7.970301000	 19.945594000
 H	 5.545444000	 9.406992000	 18.938380000
 C	 7.849993000	 6.832440000	 18.376307000
 H	 8.699098000	 7.330006000	 18.848732000
 H	 8.201058000	 6.286502000	 17.497549000
 H	 7.421109000	 6.125471000	 19.088276000
 C	 7.712824000	 10.816613000	 14.189992000
 C	 7.991260000	 12.056977000	 13.603612000
 H	 8.203461000	 12.916713000	 14.236392000
 C	 8.017076000	 12.189779000	 12.211162000
 H	 8.244251000	 13.155371000	 11.765888000
 C	 7.734775000	 11.089538000	 11.396992000
 H	 7.735043000	 11.177381000	 10.314282000
 C	 7.439780000	 9.853698000	 11.981268000
 H	 7.198415000	 9.009992000	 11.348973000
 C	 7.440625000	 9.712464000	 13.369003000
 H	 7.239097000	 8.747596000	 13.824192000
 C	 2.485465000	 10.017884000	 12.913895000
 C	 2.723733000	 13.078319000	 14.939723000
 H	 1.889473000	 13.111359000	 15.647622000
 H	 2.963977000	 14.081703000	 14.593048000
 C	 3.930362000	 12.285967000	 15.478181000
 H	 4.862718000	 12.675979000	 15.053912000
 C	 4.056046000	 12.223301000	 16.982899000
 C	 3.062671000	 11.597038000	 17.749529000
 H	 2.192339000	 11.175468000	 17.254641000
 C	 3.202693000	 11.486745000	 19.133175000
 H	 2.431463000	 10.990924000	 19.716839000
 C	 4.336454000	 12.007849000	 19.766874000
 H	 4.447458000	 11.919285000	 20.844201000
 C	 5.325801000	 12.639541000	 19.009709000
 H	 6.209126000	 13.045534000	 19.495305000
 C	 5.185726000	 12.743680000	 17.622871000
 H	 5.962894000	 13.222939000	 17.032133000
 C	 2.850058000	 11.075353000	 13.934260000
 C	 3.687722000	 9.868829000	 11.960127000
 H	 3.484144000	 9.121611000	 11.192565000
 H	 4.558325000	 9.543250000	 12.532803000
 H	 3.932717000	 10.813385000	 11.470016000
 C	 2.187146000	 8.672621000	 13.614269000
 H	 1.884827000	 7.936898000	 12.864951000
 H	 1.396299000	 8.776639000	 14.357523000
 H	 3.088045000	 8.307658000	 14.107251000
 C	 1.220164000	 10.420680000	 12.191814000
 C	-0.939149000	 11.033120000	 12.102646000
 H	-1.062543000	 12.097595000	 12.327295000
 H	-1.858978000	 10.493301000	 12.328467000
 C	-0.395466000	 10.785826000	 10.680999000
 H	-0.772404000	 9.836804000	 10.282725000
 C	-0.661540000	 11.884094000	 9.675839000
 C	-1.431711000	 11.627943000	 8.536134000
 H	-1.861081000	 10.639299000	 8.391285000
 C	-1.642082000	 12.627851000	 7.582614000
 H	-2.241105000	 12.416026000	 6.700985000
 C	-1.074129000	 13.891899000	 7.758791000
 H	-1.229704000	 14.668485000	 7.014670000
 C	-0.297845000	 14.152277000	 8.892960000
 H	 0.156682000	 15.129286000	 9.031135000
 C	-0.093012000	 13.155029000	 9.846716000
 H	 0.533066000	 13.353034000	 10.711998000
 C	 4.786824000	 12.483797000	 9.153696000
 H	 5.350457000	 11.730325000	 9.707548000
 C	 5.639905000	 13.046612000	 7.984378000
 H	 5.603594000	 14.136144000	 7.903584000
 H	 6.668499000	 12.689828000	 8.002231000
 C	 3.934185000	 11.809024000	 7.189027000
 C	 3.049520000	 11.255224000	 6.080224000
 C	 2.441665000	 9.913817000	 6.469072000
 C	 1.854327000	 7.770432000	 6.134187000
 H	 2.640832000	 7.020761000	 6.248972000
 H	 1.087819000	 7.400607000	 5.451155000
 C	 1.289608000	 8.277921000	 7.487972000
 H	 0.196339000	 8.345795000	 7.452466000
 C	 4.265470000	 13.531840000	 10.112480000
 C	 3.239254000	 14.408690000	 9.734600000
 H	 2.781161000	 14.306291000	 8.754637000
 C	 2.790296000	 15.393770000	 10.615902000
 H	 1.991626000	 16.066360000	 10.313416000
 C	 3.369313000	 15.520570000	 11.883412000
 H	 3.025296000	 16.293952000	 12.565427000
 C	 4.390216000	 14.647238000	 12.265767000
 H	 4.851401000	 14.738114000	 13.245953000
 C	 4.826688000	 13.651539000	 11.388527000
 H	 5.609155000	 12.964541000	 11.694689000
 C	 3.838680000	 11.135172000	 4.765223000
 H	 3.182837000	 10.767358000	 3.972495000
 H	 4.675649000	 10.443750000	 4.883325000
 H	 4.223925000	 12.114091000	 4.471980000
 C	 1.869494000	 12.258567000	 5.922173000
 H	 1.191346000	 11.915545000	 5.133443000
 H	 2.254847000	 13.244978000	 5.642710000
 H	 1.310682000	 12.344382000	 6.857156000
 C	 1.695204000	 7.464997000	 8.700637000
 C	 0.733393000	 6.947673000	 9.575867000
 H	-0.323470000	 7.099709000	 9.365915000
 C	 1.124433000	 6.234071000	 10.713611000
 H	 0.370287000	 5.833206000	 11.386376000
 C	 2.481846000	 6.042601000	 10.987883000
 H	 2.791798000	 5.501052000	 11.876555000
 C	 3.446342000	 6.564701000	 10.120498000
 H	 4.501688000	 6.441902000	 10.334147000
 C	 3.053882000	 7.267761000	 8.982150000
 H	 3.803277000	 7.688682000	 8.322712000

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

-Cu 0
LANL2DZ


