%nproc=4 %mem=14400MB #p opt(calcfc,ts,noeigen) freq=noraman b97d/6-31g(d) geom=connectivity Title Card Required 0 1 C 3.87009200 0.05348900 -1.42561000 C 4.20654900 1.36945800 -0.66733000 C 3.20588200 1.63433700 0.42322900 C 3.18993000 0.69971000 1.49327600 C 3.09866000 -2.32431900 -1.36862600 C 1.85696500 3.12873500 -1.04908500 C 0.72001600 4.10141500 -0.69532000 C 1.06167400 4.50948300 0.74923800 C 1.47455600 3.16064900 1.38221700 H 2.78231800 -3.18874400 -0.77295500 H 2.97350100 0.20603600 -2.04126600 H 4.71758600 -0.18551300 -2.08298400 H 5.18565200 1.22955200 -0.18998300 H 4.27856200 2.20363800 -1.37759500 H 2.47484200 0.85928900 2.30386900 H 4.16611400 0.33569100 1.81578700 H 2.17460400 3.28444800 2.21923400 H 1.91830000 5.20213500 0.76573700 H 0.22503800 4.95623300 1.29877300 H 0.67784700 4.95030900 -1.39063300 H -0.24635200 3.58233500 -0.72106000 H 2.73086800 3.66447800 -1.45191600 H 1.56095300 2.33643500 -1.74921000 C 3.59045300 -1.13604800 -0.48816600 C 4.82820500 -1.58700300 0.29598100 C 2.41229500 -0.76287600 0.50386200 C 4.57917500 -2.68687500 1.32932400 C 2.18885900 -1.80553900 1.62247500 C 3.46850700 -2.27856900 2.33485700 H 4.25445500 -3.59813400 0.79977800 H 1.46253900 -1.39047200 2.33772500 H 3.23815200 -3.13820300 2.98291500 O 1.34601400 -0.34647400 -0.10970700 O 5.94077000 -1.09039100 0.13581000 H 5.52638000 -2.90411400 1.84208900 H 3.85211300 -1.48211300 2.99229200 H 1.69484600 -2.66241800 1.13259200 H 2.23769500 -1.99623700 -1.96474800 C 0.21404700 2.46675300 1.97269500 O -0.37816900 3.04877500 2.88636900 N -0.13833600 1.28325200 1.41515800 C -3.01255700 3.95453700 -0.66437000 C -2.70895900 2.68360200 -0.20118300 C -2.18657300 1.68731500 -1.08148500 C -1.99795300 2.03357300 -2.47086100 C -2.32325600 3.34884200 -2.91346700 C -2.81845500 4.29506300 -2.03075400 H -3.40142100 4.70144400 0.03025800 H -2.84915300 2.44004500 0.85117900 C -1.84029200 0.36727800 -0.63483700 C -1.48180100 1.05025300 -3.36290700 H -2.17291200 3.59486700 -3.96760800 H -3.06122500 5.30012000 -2.38127300 C -1.11889200 -0.20539500 -2.91361300 C -1.28559500 -0.54618700 -1.53915000 H -1.34555200 1.31452400 -4.41442100 H -0.67550100 -0.93306900 -3.58964500 C -5.26694300 -2.63071200 1.91663900 C -4.45699800 -2.06857300 2.89019500 C -3.39179400 -1.18912700 2.54051500 C -3.15172400 -0.89185400 1.14832800 C -4.01814000 -1.46914100 0.17414300 C -5.04703000 -2.32029800 0.54713400 H -2.76158800 -0.80296800 4.58463800 H -6.07856200 -3.30431800 2.19824000 H -4.62336300 -2.28940700 3.94727800 C -2.56376300 -0.58699100 3.53235400 C -2.06853000 -0.02025400 0.79239600 H -3.85800900 -1.22481100 -0.87556300 H -5.69816700 -2.75111400 -0.21652500 C -1.26703400 0.51461400 1.80099100 C -1.52462900 0.24888900 3.17587000 H -0.89074900 0.71805100 3.92552600 N -0.78710000 -1.75191200 -0.95907800 H 0.47156900 0.82762900 0.69868300 H 0.06143000 -1.53863600 -0.38863500 S -0.61115500 -3.23866300 -1.74666500 O -0.08534700 -3.13357400 -3.12814400 O 0.10211100 -4.09072800 -0.77303400 N 2.20975800 2.50862700 0.25713300 H 3.90077200 -2.64112000 -2.05379700 C -2.35203200 -3.75047200 -1.87197000 H -2.36558300 -4.72666400 -2.37104000 H -2.77674600 -3.79661600 -0.86387000 H -2.87355600 -3.00119300 -2.47997900 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 1.5 80 1.5 4 15 1.0 16 1.0 5 10 1.0 24 1.0 38 1.0 81 1.0 6 7 1.0 22 1.0 23 1.0 80 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 39 1.0 80 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 1.5 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 41 1.5 40 41 71 1.0 75 1.0 42 43 1.5 47 1.5 48 1.0 43 44 1.5 49 1.0 44 45 1.5 50 1.5 45 46 1.5 51 1.5 46 47 2.0 52 1.0 47 53 1.0 48 49 50 55 1.5 68 1.0 51 54 2.0 56 1.0 52 53 54 55 1.5 57 1.0 55 74 1.0 56 57 58 59 2.0 63 1.5 65 1.0 59 60 1.5 66 1.0 60 61 1.5 67 1.5 61 62 1.5 68 1.5 62 63 1.5 69 1.0 63 70 1.0 64 67 1.0 65 66 67 72 2.0 68 71 1.5 69 70 71 72 1.5 72 73 1.0 73 74 76 1.0 77 1.0 75 76 77 78 2.0 79 2.0 82 1.0 78 79 80 81 82 83 1.0 84 1.0 85 1.0 83 84 85