%nprocshared=8 %mem=2GB %chk=CGMM_0002_MesCHTPh_ultrafine.chk # sp b3lyp/genecp scrf=(smd,solvent=dichloroethane) empiricaldispersion=gd3 integral(grid=ultrafine) CGMM_0002_MesCHTPh 0 1 C -3.87000900 -0.50880500 -0.48750500 C -3.65178200 0.84054000 -0.58509100 C -2.62248300 1.60417800 0.10388900 C -3.05526100 -1.40270600 0.32195200 C -1.39038800 1.10335800 0.36322800 C -1.72523900 -1.28682800 0.55871200 C -0.94176300 -0.21969500 -0.20505200 H -4.41142500 1.42605000 -1.10416000 H -3.58920900 -2.22849500 0.79335900 H -0.71172300 1.65471800 1.00940500 H -1.30094900 -0.26757400 -1.24718300 C 0.54571900 -0.46346400 -0.25082000 C 1.51485500 0.43779200 -0.02951000 H 0.81848400 -1.47650500 -0.54148200 C 2.96774700 0.20733500 -0.11198100 C 3.83571800 1.30443600 0.04532500 C 3.54291200 -1.06030700 -0.33388100 C 5.22081000 1.14876900 -0.02404800 H 3.41344100 2.29096500 0.22148300 C 4.92544000 -1.21621000 -0.40319400 H 2.90635400 -1.93277100 -0.44624000 C 5.77358500 -0.11345600 -0.25013500 H 5.86686900 2.01368500 0.09959400 H 5.34540300 -2.20389700 -0.57376900 H 6.85116100 -0.23988300 -0.30323000 H 1.23805900 1.45863900 0.22654800 C -1.00979500 -2.16241400 1.55178000 C -5.09948300 -1.12323400 -1.11994300 C -3.01789000 2.99153100 0.56292900 H -3.35681900 3.59759100 -0.28726400 H -3.85002900 2.95805600 1.27720600 H -2.18262100 3.51517500 1.03707300 H -5.71475300 -0.37643900 -1.63013800 H -4.82324200 -1.89418100 -1.85028500 H -5.72184900 -1.61878200 -0.36367900 H -0.43218900 -1.55328300 2.25763500 H -1.71066300 -2.77742300 2.12339500 H -0.29045200 -2.83056800 1.06179600 -C -H -O -Si -N -F -Cl 6-311++G(d,p) **** -Rh 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 **** -Rh RH-ECP 3 28 f 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-f 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-f 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-f potential 4 0 64.3993653 3.0279532 1 43.4625053 24.7526516 2 19.4020301 142.6844289 2 4.6879328 32.1406857