%nproc=4 %Mem=4000MB %Chk=B9_1_ext #p SCRF(SMD,Solvent=o-Xylene) B97D/genecp nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 Rh -0.78878900 0.82429700 -0.82138100 C 0.70985900 2.22811400 -1.65443100 C -0.17585000 1.82346600 -2.69577600 C -0.08574800 2.86391600 -0.62202000 H 1.77346600 2.01350700 -1.59672200 C -1.52456700 2.24088200 -2.34904100 H 0.09517900 1.22928600 -3.56394300 C -1.45938100 2.89323200 -1.08121400 H 0.28190700 3.25036700 0.32458900 H -2.42809900 2.03317200 -2.91167400 H -2.31473300 3.24241700 -0.51246500 O 0.51118900 -0.35946700 0.38572000 C 0.81397000 -1.41909000 -0.32726600 O 1.66842700 -2.25746200 -0.03810200 O -3.93153600 1.23674200 -0.45241400 C -3.42388800 0.67621300 0.52730700 O -2.15383700 0.36962100 0.69643600 C -4.26685000 0.21920000 1.72836800 H -3.81505800 0.56002400 2.67267600 H -5.29043400 0.60837200 1.63821100 H -4.29657500 -0.88249300 1.75896800 C 0.00793800 -1.48862600 -1.61259500 C -1.42154500 -1.43269900 -1.56683900 C 0.66069200 -1.57051500 -2.86647800 C -2.15947900 -1.41208000 -2.78050900 H -1.93975400 -1.57992400 -0.61930900 C -0.08446600 -1.55019400 -4.04597600 H 1.74842400 -1.65144200 -2.88943100 C -1.49629500 -1.44993500 -4.00687300 H -3.24933400 -1.38975300 -2.73684000 H 0.42523700 -1.61246600 -5.00994300 H -2.06501500 -1.43313500 -4.93827100 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 **** O 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