%nproc=12 %Mem=12000MB %Chk=B9_10_c_p_ext #p SCRF(SMD,Solvent=o-Xylene) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 C -1.31078600 0.30703600 -0.01854700 C -2.54961900 0.23092000 -0.78806000 H -2.59251600 0.73954100 -1.75153200 C -3.64103900 -0.45059300 -0.32016300 C -3.60925200 -1.11025500 0.96648900 H -4.50393900 -1.62371600 1.32500700 C -2.46129800 -1.11946800 1.72118500 C -1.25253700 -0.48977500 1.25253200 H -2.44090000 -1.66688600 2.66472100 C 1.90207100 -0.08462700 -3.16031100 C 2.35639200 -1.09605300 -2.24851600 C 1.31780000 -2.10131400 -2.10749300 C 0.18480200 -1.62280000 -2.80994200 C 0.54135600 -0.36015100 -3.44415400 H 3.34270800 -1.14705200 -1.79365300 H 2.45599400 0.80262400 -3.45583500 H -0.12874600 0.24866600 -4.04706300 H -0.79013600 -2.10155200 -2.86230800 H 1.38489700 -3.02096400 -1.53330500 H -4.55456900 -0.49374900 -0.91784400 C -0.00186600 -0.61268100 1.82734400 C 1.11390300 0.01396500 1.06869300 C 0.29481200 -1.32540700 3.12029300 H -0.61908800 -1.59846800 3.66563400 H 0.87794500 -2.24666300 2.94163700 H 0.91642100 -0.69671000 3.78011700 C 2.50076300 -0.34577800 1.51772500 C 3.07009200 -1.57068600 1.11528900 C 3.22731900 0.47360500 2.40669400 C 4.34022400 -1.95892400 1.56684300 H 2.50445900 -2.20675900 0.43393400 C 4.50004100 0.09025000 2.85768700 H 2.79586100 1.41846900 2.73788500 C 5.06324400 -1.12537000 2.43699000 H 4.76574200 -2.90967800 1.23697200 H 5.05053700 0.74340900 3.53865600 H 6.05511700 -1.42197800 2.78522600 Rh 0.62673600 -0.15797300 -1.09939800 C -0.42620300 1.46844200 -0.17574500 C 0.87057600 1.32074700 0.42073400 C 1.88509400 2.41050900 0.39038400 C 3.10525600 2.25582800 -0.29647100 C 1.63675700 3.61400800 1.08194600 C 4.06076300 3.28120700 -0.28878800 H 3.28478400 1.32329000 -0.83166900 C 2.59125800 4.64325700 1.08595800 H 0.69327100 3.73788400 1.61768800 C 3.80759400 4.47857500 0.40292600 H 5.00336600 3.14729800 -0.82433500 H 2.38458400 5.57157000 1.62335600 H 4.55157600 5.27817600 0.40657400 C -0.85806000 2.72709500 -0.89542400 H -1.54159900 3.31900400 -0.26047300 H 0.00679700 3.35374500 -1.15071100 H -1.39525200 2.49170500 -1.82507300 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 0 6-311++G** **** 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