%nproc=8 %Mem=12000MB %Chk=1c #p SCRF(SMD,Solvent=water) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq -1 2 N -1.47506 -0.66765 -2.23531 N -1.09191 -1.90762 -0.02735 N -0.56407 0.15034 1.31839 N -1.35940 1.83710 -0.43857 C -0.70508 -2.19279 1.25025 C -0.41322 -1.00549 2.02915 C -0.57638 -3.47218 1.83339 C -0.03941 -1.12488 3.38747 C -0.19994 -3.55657 3.16096 H -0.77906 -4.35784 1.24712 C 0.06075 -2.39021 3.93398 H 0.17047 -0.24072 3.97287 H -0.10066 -4.53242 3.62657 H 0.35472 -2.49978 4.97345 C -0.39038 1.45198 1.71977 C -0.84285 2.43418 0.63429 C -1.53688 -2.74158 -1.01505 C -1.31555 0.11776 -3.45266 H -0.80123 -0.47612 -4.21603 H -2.28567 0.43665 -3.85120 H -0.71204 0.99844 -3.23608 C -1.92051 2.65888 -1.50075 H -1.13793 3.07637 -2.14648 H -2.59784 2.05674 -2.10502 H -2.48718 3.48997 -1.06645 C -1.70662 -1.98025 -2.33283 O -1.76627 -3.94582 -0.91103 O -1.99477 -2.60255 -3.37763 O 0.04085 1.82217 2.80919 O -0.75247 3.66595 0.84320 Cu -0.96668 -0.07480 -0.50090 H 1.55527 0.67895 -0.36818 O 1.19690 0.04640 -1.01374 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