%nproc=12 %Mem=12000MB %Chk=B9_2_ts_ext #p SCRF(SMD,Solvent=o-Xylene) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 3 Cu 0.13011200 0.04136800 0.00425000 O -0.12851200 -0.02010400 4.95107600 H 0.81321000 -0.08020000 5.19615600 H -0.34065600 0.94794400 5.01274400 O -1.30462800 -1.34453000 -0.70570600 H -1.76682100 -1.52234900 0.16383500 H -0.77771200 -2.15961200 -0.84075200 O -1.37032800 1.29691300 2.45339600 C -1.71238400 1.82591600 1.34553500 O -1.30697900 1.44685100 0.19121500 O 1.46226200 1.11884200 2.66275100 C 1.92037900 1.64554600 1.60299700 O 1.55552200 1.37208100 0.40623300 O 1.32592000 -1.73657900 2.39391600 C 1.74539000 -2.05895500 1.24074700 O 1.39533500 -1.53102800 0.12196600 C 2.79217800 -3.16221100 1.15033300 H 2.82716700 -3.74431900 2.08062400 H 2.57584800 -3.81938200 0.29539700 H 3.77637300 -2.69596500 0.97757500 C 2.98420400 2.72880700 1.73345900 H 3.49801800 2.65276800 2.70018000 H 3.70643000 2.65479700 0.90805400 H 2.48547000 3.70901900 1.66498100 C -2.66856000 2.98750600 1.40258100 C -3.37675600 3.32401100 0.23406600 C -2.80965100 3.76464600 2.59853600 C -4.24905000 4.42172800 0.22358900 H -3.23723000 2.72092200 -0.66347300 C -3.66353700 4.89793400 2.53360800 H -1.58001200 4.00864000 3.14193700 C -4.37752600 5.22144900 1.37116800 H -4.80962700 4.66085600 -0.68229100 H -3.76162600 5.52472400 3.41946400 H -5.03501600 6.09369200 1.36208300 Cu -0.10019800 -0.28645700 2.69358100 Cl -1.90156900 -1.85251800 2.30200700 Cl -2.82376300 4.86289000 5.80544400 H -4.23417600 1.02060000 2.61163500 C -4.23564600 1.20249800 3.68057800 C -3.39456800 0.55081700 4.63515100 C -5.01996200 2.20001000 4.37454000 C -3.67483200 1.10688400 5.94050200 H -2.64116400 -0.19342600 4.39917100 C -4.67524700 2.11541200 5.77623200 H -5.74395200 2.87722300 3.93199800 H -3.17091900 0.84885800 6.86761900 H -5.04808800 2.77267900 6.55686500 Rh -2.92528200 2.75059000 4.57893700 O -0.79441500 2.66288300 4.95921300 C 0.00320600 3.46280300 4.35416600 O -0.34759700 4.24623300 3.41186600 C 1.43359200 3.51082200 4.84820100 H 1.43925500 4.03443200 5.81833000 H 1.81327800 2.49224600 5.00085400 H 2.07424600 4.05058700 4.14194100 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 **** Rh 0 S 1 1.00 2.6460000 1.0000000 S 1 1.00 1.7510000 1.0000000 S 1 1.00 0.5713000 1.0000000 S 1 1.00 0.1438000 1.0000000 S 1 1.00 0.0428000 1.0000000 P 1 1.00 5.4400000 1.0000000 P 1 1.00 1.3290000 1.0000000 P 1 1.00 0.4845000 1.0000000 P 1 1.00 0.0869000 1.0000000 P 1 1.00 0.0257000 1.0000000 D 2 1.00 3.6690000 0.0760059 1.4230000 0.5158852 D 1 1.00 0.5091000 1.0000000 D 1 1.00 0.1610000 1.0000000 F 1 1.00 1.3500000 1.0000000 **** C H Cl O 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 RH 0 RH-ECP 3 28 f-ul potential 5 0 600.3243032 -0.0538958 1 157.6910176 -20.1316282 2 49.8841995 -105.3654121 2 15.5966895 -42.3274370 2 5.5099296 -3.6654043 s-ul potential 5 0 59.3442526 2.9753728 1 83.7426061 25.1230306 2 18.4530248 626.0926145 2 12.4194606 -812.2549385 2 8.8172913 467.3729340 p-ul potential 5 0 53.4309068 4.9537213 1 65.6671843 20.4871116 2 16.8369862 598.0120139 2 11.3042136 -718.4059028 2 8.0312444 382.8173151 d-ul potential 4 0 64.3993653 3.0279532 1 43.4625053 24.7526516 2 19.4020301 142.6844289 2 4.6879328 32.1406857