%nproc=12 %Mem=12000MB %Chk=B9_6_ext #p SCRF(SMD,Solvent=o-Xylene) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 3 O -1.57076800 1.56130900 1.68216300 H -1.58096000 2.02044400 0.80134700 H -2.31699000 1.96750400 2.17303100 O -5.13392600 0.97435500 -0.78881300 H -5.02647800 1.94543300 -0.69849700 H -5.19425700 0.64732800 0.14652300 O -0.56072200 -0.58931000 0.11968700 C -0.49570800 -0.66341100 -1.15079000 O -1.45923700 -0.45438100 -1.96514700 O -2.84874100 -2.21077300 0.61833300 C -3.60641900 -2.44269800 -0.38553000 O -3.96861300 -1.59310100 -1.26330000 C -4.15076000 -3.85646000 -0.50780500 H -4.37471500 -4.09172200 -1.55693700 H -3.43595600 -4.57902600 -0.09057900 H -5.08352800 -3.91276300 0.07762000 C 0.85571700 -0.99157000 -1.76294100 H 0.72657900 -1.51436100 -2.72048700 H 1.38392200 -0.04226600 -1.95218800 H 1.45299600 -1.59571000 -1.06681200 Cu -2.26118300 -0.37329800 1.16740500 Cl -4.31477500 0.12629500 2.20484000 Cu -3.22626000 0.27929000 -1.37469800 Cl -2.42397200 2.49235900 -1.26073100 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 **** O C Cl H 0 6-311++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