%nprocshared=8 %mem=12000MB %chk=1d #p SCRF(SMD,Solvent=water) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -2 2 N -1.64596000 -0.54457000 -2.38469000 N -1.03607000 -1.83290000 -0.25796000 N -0.57102000 0.20804000 1.14581000 N -1.46207000 1.89612000 -0.56158000 C -0.50708000 -2.14180000 1.00820000 C -0.24854000 -0.99750000 1.79795000 C -0.21711000 -3.41985000 1.50025000 C 0.27002000 -1.13358000 3.09045000 C 0.31033000 -3.54657000 2.79126000 H -0.40551000 -4.29258000 0.88963000 C 0.54813000 -2.41647000 3.57899000 H 0.46095000 -0.25708000 3.69499000 C -0.33803000 1.47421000 1.52580000 C -0.88708000 2.47268000 0.49768000 C -1.43967000 -2.65164000 -1.23976000 C -1.76409000 0.29188000 -3.57466000 H -1.36150000 -0.24261000 -4.44129000 H -2.80719000 0.55523000 -3.78592000 H -1.18578000 1.20436000 -3.43854000 C -2.15656000 2.74094000 -1.52707000 H -1.46172000 3.19288000 -2.24501000 H -2.89388000 2.14845000 -2.06663000 H -2.68221000 3.54546000 -1.00171000 C -1.79482000 -1.86672000 -2.50919000 O -1.51478000 -3.89310000 -1.20085000 O -2.13424000 -2.47991000 -3.54645000 O 0.22001000 1.85615000 2.56925000 O -0.80769000 3.70224000 0.71872000 Cu -1.22864000 0.00160000 -0.59991000 O 2.21496000 0.32607000 -0.87718000 H 1.38751000 0.20023000 -0.38051000 O 2.86281000 -1.75755000 -0.13674000 H 2.03937000 -1.78769000 0.38372000 O 1.08687248 -2.55963804 4.89586488 C 0.85915843 -1.35865228 5.63794272 H -0.19327958 -1.20854291 5.75935685 H 1.32103150 -1.44062124 6.59963620 H 1.27933605 -0.52815335 5.11009587 O 0.59935103 -4.85099457 3.30100834 C 0.65775951 -5.78416936 2.21903179 H 1.43274752 -6.49805956 2.40518863 H -0.28086991 -6.29075073 2.13388407 H 0.86510516 -5.26194714 1.30843214 Cu 0 S 1 1.00 8.1760000 1.0000000 S 1 1.00 2.5680000 1.0000000 S 1 1.00 0.9587000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 25.6300000 1.0000000 P 1 1.00 3.1660000 1.0000000 P 1 1.00 1.0230000 1.0000000 P 1 1.00 0.0860000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 41.3400000 0.0465424 11.4200000 0.2227824 3.8390000 0.4539059 D 1 1.00 1.2300000 1.0000000 D 1 1.00 0.3102000 1.0000000 F 1 1.00 3.5250000 1.0000000 **** N O C H 0 6-31+G* **** CU 0 CU-ECP 2 10 d-ul potential 3 1 511.9951763 -10.0000000 2 93.2801074 -72.5548282 2 23.2206669 -12.7450231 s-ul potential 4 0 173.1180854 3.0000000 1 185.2419886 23.8351825 2 73.1517847 473.8930488 2 14.6884157 157.6345823 p-ul potential 4 0 100.7191369 5.0000000 1 130.8345665 6.4990936 2 53.8683720 351.4605395 2 14.0989469 85.5016036