%chk=rs00_ts5new2_qian_scrf.chk %nproc=4 %mem=6800MB #p rm062x/6-31+g(d,p) int=ultrafine scrf=(solvent=cyclohexanone,smd) geom=connectivity Title Card Required 0 1 C 2.94610700 -3.23812800 -0.03785000 C 3.06589200 -2.76711800 1.42763700 C 3.23228200 -1.28299700 1.49188500 C 4.29881900 -0.71263200 0.60829400 C 3.77782600 -3.21378700 -2.41566800 C 2.64450800 0.94726900 2.42178300 C 1.49666400 1.32177900 3.35899400 C 1.38107100 0.11293800 4.29451800 C 1.63292300 -1.09860800 3.37116700 H 2.87128700 -2.68496000 -2.72079400 H 2.90528700 -4.32926300 -0.03146100 H 2.00031300 -2.87845900 -0.45591400 H 2.21044300 -3.11872000 2.00475900 H 3.96697400 -3.22635800 1.85631900 H 5.24660100 -1.02573200 1.07335700 H 4.28699000 0.37738900 0.58210300 H 2.16035800 -1.89649700 3.89499800 H 2.15717300 0.14844800 5.06782200 H 0.41170000 0.03091500 4.79051700 H 1.70533100 2.25340100 3.89055900 H 0.57498200 1.46439600 2.78680700 H 3.62092000 1.18440600 2.85954600 H 2.55386600 1.41080000 1.43597000 C 4.10052100 -2.77295400 -0.94435400 C 5.42693900 -3.43779500 -0.51563200 C 4.25720000 -1.21033900 -0.88179100 C 6.69462100 -2.96269400 -1.20841200 C 5.54324400 -0.72745900 -1.59467700 C 6.82602000 -1.42870800 -1.13278900 H 7.54329500 -3.47462600 -0.74645000 H 5.39593300 -0.88810200 -2.66861800 H 7.07712800 -1.13932000 -0.10326300 O 3.12934400 -0.63298900 -1.50837200 O 5.46143600 -4.30554300 0.34197400 H 6.65573700 -3.26926500 -2.26273200 H 7.67006300 -1.10013300 -1.74941600 H 5.61844000 0.35683300 -1.46282500 H 4.57562300 -2.86116800 -3.08017500 C 3.60697900 -4.69917600 -2.59763600 C 2.50891000 -5.27651400 -3.08767000 H 2.44187800 -6.35240700 -3.22513500 H 1.63806800 -4.69289000 -3.37948100 H 4.45357000 -5.32985400 -2.32101100 C 0.30204800 -1.73930600 2.90483300 O -0.19859500 -2.55507500 3.67078600 N -0.23639900 -1.32274900 1.73482700 C -3.03069700 0.44931400 5.14535200 C -2.85313200 0.00703700 3.85194100 C -2.63919800 0.92599500 2.78494500 C -2.61450700 2.32606400 3.09424900 C -2.80742000 2.74750500 4.43699700 C -3.01126300 1.83239100 5.44458700 H -3.18975600 -0.27240500 5.94208600 H -2.86132900 -1.05683100 3.64189800 C -2.45609800 0.50084600 1.42503900 C -2.38443900 3.25571000 2.04695300 H -2.78925400 3.81336500 4.65314100 H -3.15767800 2.16737100 6.46802100 C -2.16822700 2.83575300 0.75902900 C -2.20898500 1.45024500 0.43658500 H -2.35404900 4.31669200 2.28372100 H -1.95924900 3.54479900 -0.03100600 C -6.29648100 -2.61041700 -0.15577900 C -5.19984700 -3.42816000 -0.00540500 C -3.94723200 -2.90049400 0.40568100 C -3.82341400 -1.49352400 0.65136000 C -4.97627200 -0.67897700 0.48164500 C -6.18048200 -1.22289500 0.09337100 H -2.91291300 -4.80470300 0.41377600 H -7.25296100 -3.02813700 -0.45933100 H -5.27769500 -4.49745100 -0.18863500 C -2.81765400 -3.73796400 0.60089100 C -2.56582700 -0.95774000 1.09369000 H -4.89841900 0.38664500 0.66533100 H -7.04745500 -0.57956300 -0.02662700 C -1.50070200 -1.82433500 1.28256100 C -1.62620500 -3.21465000 1.03099100 H -0.76603800 -3.85445300 1.19603400 N -1.89345200 0.98054000 -0.87688200 C -3.88681600 0.90083900 -2.77366900 C -3.86976200 -0.43598000 -3.18214500 C -5.07113400 1.63333700 -2.77423800 C -5.05649000 -1.03820500 -3.58195200 H -2.93583100 -0.98800800 -3.19376300 C -6.25464700 1.01231300 -3.17930900 H -5.05597500 2.67592600 -2.47628100 C -6.26752800 -0.32636000 -3.58515000 H -5.04699900 -2.07827600 -3.89902500 H -7.18021100 1.58304600 -3.18643300 C -7.54871100 -1.00273700 -4.01133500 H -7.83503100 -1.78687900 -3.29865200 H -8.37740800 -0.29084800 -4.07511800 H -7.44065300 -1.48337600 -4.99094100 H 0.23557300 -0.63924400 1.11886400 H -0.94314300 0.57985300 -0.95556800 O -2.65735100 3.12752500 -2.14563700 O -1.31712300 1.26437600 -3.27372700 C 5.03126200 5.86307200 -1.86200800 C 4.62160400 4.53784800 -1.72134100 C 3.45092500 4.22968200 -1.01715100 C 2.69253900 5.26676700 -0.45948200 C 3.10063300 6.59238300 -0.60061000 C 4.27173200 6.89301300 -1.30102500 H 5.94016100 6.09497800 -2.41184200 H 5.19360200 3.72470200 -2.15550900 H 1.78371000 5.01160000 0.07508200 H 2.50472000 7.39253800 -0.16852000 H 4.58936300 7.92689500 -1.41267200 C 3.00674700 2.79520800 -0.85978700 O 1.95201200 2.58679400 -0.18650500 O 3.73456500 1.90092800 -1.39180500 H 3.29192300 0.37320700 -1.53830800 S -2.34497000 1.70342900 -2.32525700 N 2.54570500 -0.54589800 2.31491400 O 0.76041700 0.22964200 -0.33056200 H 1.17119000 1.15164200 -0.31405200 H 1.39169000 -0.28524600 -0.87491500 1 2 1.0 11 1.0 12 1.0 24 1.0 2 3 1.0 13 1.0 14 1.0 3 4 1.0 114 2.0 4 15 1.0 16 1.0 26 1.0 5 10 1.0 24 1.0 38 1.0 39 1.0 6 7 1.0 22 1.0 23 1.0 114 1.0 7 8 1.0 20 1.0 21 1.0 8 9 1.0 18 1.0 19 1.0 9 17 1.0 44 1.0 114 1.0 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.0 26 1.0 25 27 1.0 34 2.0 26 28 1.0 33 1.0 27 29 1.0 30 1.0 35 1.0 28 29 1.0 31 1.0 37 1.0 29 32 1.0 36 1.0 30 31 32 33 34 35 36 37 38 39 40 2.0 43 1.0 40 41 1.0 42 1.0 41 42 43 44 45 2.0 46 1.5 45 46 76 1.0 94 1.0 47 48 2.0 52 1.5 53 1.0 48 49 1.5 54 1.0 49 50 1.5 55 1.5 50 51 1.5 56 1.5 51 52 2.0 57 1.0 52 58 1.0 53 54 55 60 1.5 73 1.0 56 59 2.0 61 1.0 57 58 59 60 1.5 62 1.0 60 79 1.0 61 62 63 64 2.0 68 1.5 70 1.0 64 65 1.5 71 1.0 65 66 1.5 72 1.5 66 67 1.5 73 1.5 67 68 2.0 74 1.0 68 75 1.0 69 72 1.0 70 71 72 77 2.0 73 76 1.5 74 75 76 77 1.5 77 78 1.0 78 79 95 1.0 113 1.0 80 81 1.5 82 1.5 113 1.0 81 83 1.5 84 1.0 82 85 1.5 86 1.0 83 87 1.5 88 1.0 84 85 87 1.5 89 1.0 86 87 90 1.0 88 89 90 91 1.0 92 1.0 93 1.0 91 92 93 94 95 96 113 2.0 97 113 2.0 98 99 1.5 103 1.5 104 1.0 99 100 1.5 105 1.0 100 101 1.5 109 1.0 101 102 1.5 106 1.0 102 103 1.5 107 1.0 103 108 1.0 104 105 106 107 108 109 110 2.0 111 2.0 110 111 112 113 114 115 116 1.0 117 1.0 116 117