%chk=/scratch/catalyst_H2O_scrf.chk %nproc=8 %mem=19800MB #p rm062x/6-31+g(d,p) int=ultrafine scrf=(solvent=cyclohexanone,smd) geom=connectivity Title Card Required 0 1 C -4.91860400 -1.93670400 -0.32441700 C -5.73244700 -0.76953000 0.24427800 C -5.97158600 0.10061300 -0.99992100 C -4.64392900 -0.03316400 -1.78911800 H -4.83941700 -0.06438000 -2.86789900 H -6.79373700 -0.31485300 -1.59414300 H -6.21156600 1.14395400 -0.78242100 H -6.65843000 -1.09753400 0.72587100 H -5.13725200 -0.22616000 0.98783300 H -5.58962000 -2.66535400 -0.80788000 H -4.33661400 -2.46654200 0.43715300 C -3.74619200 1.20736600 -1.57552600 O -4.10669900 2.30914800 -1.97398600 N -2.58295900 0.91830200 -0.91457000 C -2.30452300 -0.26792500 3.84443800 C -1.71635500 0.19364700 2.68697700 C -1.10869000 -0.70439000 1.76510000 C -1.12624000 -2.10368700 2.07497500 C -1.74006600 -2.54594400 3.27625100 C -2.31926400 -1.65022600 4.14642400 H -2.76041900 0.43750800 4.53405900 H -1.70772600 1.25621700 2.46798400 C -0.48467300 -0.25129800 0.55549900 C -0.53797100 -3.01134500 1.15619500 H -1.74393600 -3.61127600 3.49581300 H -2.78629600 -1.99958500 5.06308900 C 0.03544900 -2.57803300 -0.01170700 C 0.07652300 -1.18789900 -0.31360800 H -0.56516000 -4.07525800 1.37995700 H 0.44420000 -3.28163300 -0.72609000 C 2.68011300 3.77605800 1.49392700 C 1.63279000 4.28571500 0.75990700 C 0.57252100 3.45005300 0.32220700 C 0.59538100 2.05356600 0.64622800 C 1.69434700 1.55956200 1.40363500 C 2.70604200 2.39874200 1.81641100 H -0.53783800 5.01554700 -0.67597600 H 3.48430600 4.42650100 1.82693400 H 1.59928200 5.34250400 0.50476100 C -0.52112700 3.95702100 -0.42704100 C -0.47710500 1.20916000 0.20995200 H 1.72697000 0.50530000 1.65783700 H 3.53303700 1.99713300 2.39578700 C -1.53772500 1.76122900 -0.51782600 C -1.54990600 3.14947900 -0.83935500 H -2.38589700 3.53804800 -1.40468000 N 0.61190500 -0.74444500 -1.54701100 C 3.39337200 -1.07659100 -1.23883600 C 4.10193100 0.12348100 -1.33109700 C 3.75593300 -2.05488400 -0.31015300 C 5.18317800 0.33912200 -0.48061500 H 3.81705500 0.86606800 -2.06871600 C 4.83765500 -1.81790300 0.53553300 H 3.21036400 -2.99070400 -0.26431400 C 5.56912900 -0.62395600 0.46294000 H 5.73875400 1.27063900 -0.55339900 H 5.12409100 -2.57794300 1.25832400 C 6.76562100 -0.39495600 1.35527100 H 6.67282700 -0.94097100 2.29964500 H 7.68846400 -0.73843500 0.86930600 H 6.89714500 0.66734300 1.58586000 H -2.52051200 -0.07531500 -0.68154700 H 0.54994200 0.26106100 -1.69235200 O 1.82388300 -2.79893700 -2.46527800 O 2.13982400 -0.47023600 -3.48448500 S 1.99494500 -1.35196300 -2.32680400 N -4.01960000 -1.27844000 -1.29374700 H -3.73412200 -1.89647300 -2.04622800 1 2 1.0 10 1.0 11 1.0 67 1.0 2 3 1.0 8 1.0 9 1.0 3 4 1.0 6 1.0 7 1.0 4 5 1.0 12 1.0 67 1.0 5 6 7 8 9 10 11 12 13 2.0 14 1.5 13 14 44 1.0 62 1.0 15 16 2.0 20 1.5 21 1.0 16 17 1.5 22 1.0 17 18 1.5 23 1.5 18 19 1.5 24 1.5 19 20 2.0 25 1.0 20 26 1.0 21 22 23 28 1.5 41 1.0 24 27 2.0 29 1.0 25 26 27 28 1.5 30 1.0 28 47 1.0 29 30 31 32 2.0 36 1.5 38 1.0 32 33 1.5 39 1.0 33 34 1.5 40 1.5 34 35 1.5 41 1.5 35 36 2.0 42 1.0 36 43 1.0 37 40 1.0 38 39 40 45 2.0 41 44 1.5 42 43 44 45 1.5 45 46 1.0 46 47 63 1.0 66 1.0 48 49 1.5 50 1.5 66 1.0 49 51 1.5 52 1.0 50 53 1.5 54 1.0 51 55 1.5 56 1.0 52 53 55 1.5 57 1.0 54 55 58 1.0 56 57 58 59 1.0 60 1.0 61 1.0 59 60 61 62 63 64 66 2.0 65 66 2.0 66 67 68 1.0 68