%nproc=8 %Mem=8000MB %Chk=BDh_coop_2_OAcOH_carb_8prod_3_2 #p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 3 O -1.42484100 0.54123100 2.40326100 C -0.24490200 0.79699300 2.05179800 O 0.14644900 1.02376200 0.83673900 O -4.04021900 1.81210100 -0.76663600 C -3.66527600 1.55095800 -1.99897300 O -2.49609900 1.20971400 -2.29547900 O -3.14597600 -1.18338300 0.40593300 C -2.23977100 -1.66824600 -0.35535800 O -1.25687500 -1.04354000 -0.86072000 C -2.37959400 -3.15343500 -0.68861700 H -3.30303500 -3.29988600 -1.27177600 H -1.51950100 -3.51452100 -1.26666500 H -2.47938700 -3.73049100 0.24338800 C 0.84959400 0.85522200 3.11115400 H 1.60899600 0.08952300 2.88644400 H 1.35417400 1.83400100 3.07471900 H 0.43839200 0.68420800 4.11387500 C -4.74171300 1.61567700 -3.05651700 H -5.13037500 2.64452600 -3.09861600 H -4.35039800 1.31702800 -4.03735700 H -5.57455600 0.95724600 -2.76201800 Cu -1.02655800 1.00389100 -0.85929600 Cu -3.15271100 0.63734100 1.16145900 Ru -3.98443500 3.66894300 0.25839000 Cl -6.20498300 4.45691300 0.69123000 Cl -3.64131800 4.88306600 -1.78074800 C -1.71648900 4.86586200 1.01391900 C -1.49704100 4.01346000 3.28637300 C -1.04709000 4.06280900 1.95854900 C -2.86343000 5.61426400 1.40506200 H -1.34256000 4.95281000 -0.00525400 C -2.63380300 4.75376000 3.67986800 H -0.97261400 3.39644500 4.01714500 H -0.17127500 3.49416000 1.65543800 C -3.31608700 5.54738200 2.74671500 H -3.30801200 6.32947900 0.71257800 H -2.98124000 4.70778700 4.71312200 H -4.19508300 6.11861000 3.04505700 O -3.88671700 2.37444600 1.80260100 H -3.45527500 2.76524100 2.59147900 C 0.91190000 3.40445600 -1.05944800 O -0.10748400 2.82858000 -1.48368400 O 1.65578300 2.95522200 -0.05292600 H 1.20953600 2.13138400 0.34823300 C 1.40507400 4.70007800 -1.65078200 H 1.40770800 5.47926500 -0.87152700 H 2.44379600 4.57939200 -1.99679700 H 0.76190900 5.00507300 -2.48481600 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 **** 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 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 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