%nproc=12 %Mem=12000MB %Chk=BDh_cat_ClOHOAc_3_carb_ts #p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 2 Ru -5.76429500 1.68058600 0.31980000 C -6.55034000 3.59134600 -2.62056600 C -6.66945700 2.21174000 -2.35320600 C -7.50849200 4.48556600 -2.12264500 H -5.71383000 3.95938000 -3.21741600 C -7.75683900 1.73193300 -1.58681200 H -5.94673400 1.50453500 -2.75930000 C -8.59194100 4.00923400 -1.35043600 H -7.41889300 5.55371500 -2.33062000 C -8.71560300 2.63866100 -1.08506500 H -7.87260400 0.66133500 -1.42205200 H -9.33346400 4.71115500 -0.96386700 H -9.54927100 2.26691600 -0.48795600 Cl -5.14168400 -0.44322800 -0.66666200 C -7.39614800 1.44619800 2.70768600 O -6.41070800 1.86250900 3.39357800 O -7.36608600 1.18813700 1.43872500 C -8.73975500 1.26801600 3.37646600 H -9.29907900 2.21348100 3.27423800 H -9.31502200 0.47130500 2.88583900 H -8.60740800 1.05223800 4.44481900 O -5.92052100 3.61480800 0.66854300 H -6.63741900 3.98565000 0.11128600 C 0.57351500 5.03475000 2.13739200 C -0.32853900 5.98134700 1.59545400 C -1.66297000 5.64650200 1.32399300 C -2.07129800 4.33472100 1.61028100 C -1.17448800 3.36281600 2.15703400 C 0.15905500 3.72663200 2.42294300 H 1.60644200 5.32915400 2.33349600 H 0.02002700 6.99419400 1.38271300 H -2.35929100 6.37607000 0.90652600 H 0.85927100 2.99993200 2.84026700 C -3.26743400 2.43100200 1.84911100 C -4.32210900 1.46100000 1.83159100 C -3.94840800 0.16616000 2.32226900 C -2.66682400 -0.12062800 2.81260800 C -1.65070800 0.85561400 2.79352900 C -1.94189700 2.14110200 2.31491200 H -5.36205000 1.78536900 2.64489200 H -4.71296200 -0.61154200 2.33679100 H -2.44924900 -1.11927600 3.19608300 H -0.64845800 0.61401700 3.15441400 N -3.31419600 3.74018000 1.44053300 H -4.17458100 4.14545800 1.05495300 Ru 0 S 1 1.00 2.5650000 1.0000000 S 1 1.00 1.5080000 1.0000000 S 1 1.00 0.5129000 1.0000000 S 1 1.00 0.1362000 1.0000000 S 1 1.00 0.0417000 1.0000000 P 1 1.00 4.8590000 1.0000000 P 1 1.00 1.2190000 1.0000000 P 1 1.00 0.4413000 1.0000000 P 1 1.00 0.0830000 1.0000000 P 1 1.00 0.0250000 1.0000000 D 2 1.00 4.1950000 0.0485729 1.3770000 0.5105223 D 1 1.00 0.4828000 1.0000000 D 1 1.00 0.1501000 1.0000000 F 1 1.00 1.2350000 1.0000000 **** O C H N Cl 0 6-311++G** **** RU 0 RU-ECP 3 28 f-ul potential 5 0 554.3796303 -0.0515270 1 155.1066871 -20.1816536 2 48.4976263 -105.9966915 2 14.7701594 -42.2166788 2 5.2077363 -3.7675024 s-ul potential 5 0 66.7118060 2.9578344 1 77.3503632 25.3748707 2 18.3571445 536.1262372 2 11.8404727 -651.2057221 2 8.1179479 381.3816943 p-ul potential 5 0 54.9937915 4.9651557 1 13.9399212 23.8861501 2 15.2118246 464.4631344 2 10.5460691 -714.4451788 2 7.5539486 377.5503594 d-ul potential 4 0 60.3444595 3.0352988 1 45.2100305 23.2901723 2 19.1190074 146.0926620 2 4.2712090 28.9129770