%nprocshared=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 -1.47506000 -0.66765000 -2.23531000 N -1.09191000 -1.90762000 -0.02735000 N -0.56407000 0.15034000 1.31839000 N -1.35940000 1.83710000 -0.43857000 C -0.70508000 -2.19279000 1.25025000 C -0.41322000 -1.00549000 2.02915000 C -0.57638000 -3.47218000 1.83339000 C -0.03941000 -1.12488000 3.38747000 C -0.19994000 -3.55657000 3.16096000 H -0.77906000 -4.35784000 1.24712000 C 0.06075000 -2.39021000 3.93398000 H 0.17047000 -0.24072000 3.97287000 C -0.39038000 1.45198000 1.71977000 C -0.84285000 2.43418000 0.63429000 C -1.53688000 -2.74158000 -1.01505000 C -1.31555000 0.11776000 -3.45266000 H -0.80123000 -0.47612000 -4.21603000 H -2.28567000 0.43665000 -3.85120000 H -0.71204000 0.99844000 -3.23608000 C -1.92051000 2.65888000 -1.50075000 H -1.13793000 3.07637000 -2.14648000 H -2.59784000 2.05674000 -2.10502000 H -2.48718000 3.48997000 -1.06645000 C -1.70662000 -1.98025000 -2.33283000 O -1.76627000 -3.94582000 -0.91103000 O -1.99477000 -2.60255000 -3.37763000 O 0.04085000 1.82217000 2.80919000 O -0.75247000 3.66595000 0.84320000 Cu -0.96668000 -0.07480000 -0.50090000 H 1.55527000 0.67895000 -0.36818000 O 1.19690000 0.04640000 -1.01374000 C 0.47769736 -2.54561675 5.40829463 H 1.45955958 -2.14313192 5.54559923 H -0.21407990 -2.01899297 6.03200259 H 0.47730947 -3.58270278 5.67164311 C -0.05912853 -4.94064407 3.82134708 H 0.94073382 -5.06371712 4.18194147 H -0.74510082 -5.01717184 4.63895671 H -0.27518209 -5.70270473 3.10198318 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