%nprocshared=8 %mem=12000MB %chk=1b #p SCRF(SMD,Solvent=water) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -1 1 Cu -0.88309000 -0.05337000 -0.50156000 N -1.19316000 -0.62435000 -2.29781000 N -0.78913000 -1.88318000 -0.10822000 N -0.43875000 0.16978000 1.30893000 N -1.12958000 1.84275000 -0.50340000 C -0.42394000 -2.18229000 1.21833000 C -0.22561000 -1.03048000 2.01351000 C -0.23841000 -3.45804000 1.76254000 C 0.14148000 -1.15574000 3.35829000 C 0.13445000 -3.57503000 3.10772000 H -0.38565000 -4.33700000 1.14938000 C 0.32185000 -2.43647000 3.89674000 H 0.29313000 -0.27363000 3.96565000 C -0.30894000 1.43798000 1.72297000 C -0.72675000 2.42837000 0.62885000 C -1.16167000 -2.70883000 -1.09714000 C -1.19473000 0.18570000 -3.51072000 H -0.72920000 -0.37545000 -4.32799000 H -2.21152000 0.45998000 -3.81608000 H -0.61407000 1.09189000 -3.34518000 C -1.71741000 2.67121000 -1.55031000 H -0.95357000 3.09403000 -2.21362000 H -2.41238000 2.07550000 -2.14035000 H -2.27435000 3.49719000 -1.09610000 C -1.38436000 -1.94223000 -2.40648000 O -1.30286000 -3.94378000 -1.03358000 O -1.67255000 -2.56452000 -3.45380000 O 0.07311000 1.82941000 2.84108000 O -0.70865000 3.65805000 0.86185000 H 0.61177547 -2.53492374 4.92199611 O 0.32194478 -4.87682051 3.66904626 C -0.44085730 -5.83136838 2.92616582 H -0.29887792 -6.80548763 3.34549091 H -1.47789034 -5.57159315 2.97065507 H -0.11657136 -5.83126616 1.90649007 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