%nproc=8 %Mem=8000MB %Chk=BDh_CuOAc2_dimer #p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 3 Cu -2.31181000 0.35529200 1.09471600 Cu -2.31311700 0.40596800 -1.43671000 O -1.66615600 2.27916400 0.98829000 C -1.31849800 2.78524300 -0.13273800 O -1.41204800 2.21774400 -1.27345600 O -0.39019900 -0.28395300 0.94536500 C 0.09144900 -0.61444300 -0.19141400 O -0.49876400 -0.49799700 -1.31826900 O -4.23412000 1.00097000 0.96523000 C -4.71621200 1.37806200 -0.15680800 O -4.12834000 1.30497800 -1.28862700 O -2.95208300 -1.56341200 0.92508300 C -3.30726800 -2.02340100 -0.21325700 O -3.21384300 -1.41227400 -1.33082800 C -3.89242500 -3.42779000 -0.22558600 H -4.79200400 -3.45093100 0.40954600 H -4.14956100 -3.73787900 -1.24681400 H -3.16040700 -4.12884100 0.20521600 C 1.49839000 -1.19342900 -0.19013000 H 1.81178400 -1.46864700 -1.20563600 H 2.19441100 -0.44720800 0.22484000 H 1.52739200 -2.07828000 0.46473400 C -6.10954000 1.98822000 -0.12729900 H -6.04364600 2.99357600 0.32030000 H -6.52492200 2.06931200 -1.14044600 H -6.76883400 1.37859200 0.50829600 C -0.75703000 4.19876800 -0.09439200 H 0.05321700 4.25278900 0.64852500 H -0.38633900 4.50265900 -1.08215400 H -1.55358500 4.88919700 0.22716000 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 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