%nproc=8 %Mem=8000MB %Chk=BDh_coop_2_OAcOH_carb_6prod_3 #p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 3 O -1.42542000 0.49097200 2.39203700 C -0.28878800 0.86567400 1.97105100 O 0.00569700 1.26477400 0.78659400 O -4.24215000 1.84966800 -0.75896100 C -3.77974100 1.60623500 -1.95469100 O -2.56319000 1.36624900 -2.18691900 O -3.14910100 -1.21113000 0.43645000 C -2.23815500 -1.63209100 -0.36571800 O -1.27953800 -0.95968500 -0.84296900 C -2.36526200 -3.09957000 -0.77735100 H -3.29315400 -3.22550300 -1.35814300 H -1.50652500 -3.41417400 -1.38353600 H -2.44734000 -3.72789100 0.12248800 C 0.87444000 0.84220800 2.96106500 H 1.58747500 0.06435500 2.64291800 H 1.40802900 1.80453400 2.94075600 H 0.52625000 0.62170900 3.97816500 C -4.78602700 1.57355100 -3.07874500 H -5.20364500 2.58608700 -3.19632200 H -4.32145800 1.24662600 -4.01782000 H -5.61667600 0.90304300 -2.80857800 Cu -1.25730900 1.15769400 -0.70501100 Cu -3.20517900 0.55366700 1.27317800 Ru -4.00916900 3.61987200 0.37863500 Cl -6.23539300 4.42037700 0.79567300 Cl -3.61180800 4.86676200 -1.62774000 C -1.76109700 4.84167300 1.21109400 C -1.58519400 3.94559900 3.46956700 C -1.08657500 4.05111700 2.16149700 C -2.95355600 5.53196900 1.57672200 H -1.34656900 4.98077100 0.21323800 C -2.76908600 4.62334500 3.83814900 H -1.05879300 3.33609200 4.20547800 H -0.17379700 3.53393000 1.87361400 C -3.44984200 5.41317000 2.90095800 H -3.39091900 6.26062200 0.89344500 H -3.15207000 4.53497800 4.85598200 H -4.36160400 5.94104600 3.17976700 O -3.91723500 2.28235200 1.89206200 H -3.46957800 2.65176200 2.68346400 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