%chk=sr_Ts_nobenzoicacid_NO2_b97d.chk %nproc=8 %mem=19800MB #p opt(calcfc,ts,noeigen) b97d/6-31g(d) geom=connectivity freq=noraman Title Card Required 0 1 C -4.48485200 -1.89131100 1.28349500 C -5.34662000 -0.99244700 0.35147500 C -4.50180000 -0.30296700 -0.68673900 C -3.89363400 -1.13780700 -1.65260200 C -2.56333900 -3.45878100 1.59014000 C -4.26709300 1.74343000 0.72062900 C -3.72416200 3.13487600 0.35758300 C -4.07341500 3.25310000 -1.13687200 C -3.70812000 1.84715100 -1.67562400 H -1.78503300 -4.08524100 1.13880800 H -3.91121500 -1.25546300 1.97168700 H -5.16471400 -2.52315600 1.87196000 H -6.05140300 -1.64711400 -0.17901800 H -5.92247000 -0.27701600 0.95389300 H -3.26035900 -0.68311600 -2.41677600 H -4.48298900 -1.98949300 -1.99106500 H -4.30667200 1.56722100 -2.55299500 H -5.15255200 3.43016000 -1.27134100 H -3.51384600 4.03232400 -1.66688000 H -4.17528500 3.92356700 0.97441000 H -2.63555700 3.16836600 0.49419100 H -5.33076700 1.79249500 1.00473800 H -3.70121400 1.23793000 1.51402200 C -3.48356200 -2.78519700 0.52832000 C -4.16720900 -3.88477900 -0.29687500 C -2.56316100 -1.89604500 -0.39161800 C -3.23038800 -4.72387300 -1.16793100 C -1.66998400 -2.69900700 -1.35838900 C -2.38909700 -3.82836500 -2.11742200 H -2.53992600 -5.27631200 -0.50935400 H -1.19063600 -1.99229000 -2.05306400 H -1.64898400 -4.45498700 -2.63868200 O -1.99732200 -0.91542400 0.24302300 O -5.38122700 -4.06983700 -0.28498000 H -3.83387200 -5.45155000 -1.72780400 H -3.04608800 -3.40450500 -2.89321200 H -0.86749100 -3.12365400 -0.72887900 H -2.06102600 -2.67126300 2.16737800 C -2.23074900 1.85942400 -2.15717800 O -1.95962100 2.59483600 -3.11011800 N -1.34297200 1.09641900 -1.46639800 C -0.55844700 5.24463600 0.41207000 C -0.08245600 3.98653600 0.07560700 C -0.05624700 2.93428600 1.03963200 C -0.52750700 3.20932200 2.37621500 C -0.99843500 4.51701500 2.69039600 C -1.01824100 5.51580500 1.72954800 H -0.57990000 6.03330200 -0.34239700 H 0.25619800 3.78138400 -0.93961700 C 0.38540000 1.60794000 0.71297500 C -0.53248000 2.15818400 3.34014100 H -1.35112800 4.71390300 3.70576400 H -1.38745700 6.51192800 1.98149000 C -0.14785400 0.87663300 2.99668800 C 0.30000500 0.59857900 1.67192500 H -0.88308800 2.37481300 4.35198900 H -0.19021400 0.06103900 3.71561200 C 5.12375400 1.51077700 -1.43582700 C 4.23894400 1.24819500 -2.46882800 C 2.83597300 1.17604700 -2.23071800 C 2.33898800 1.36183700 -0.88803200 C 3.27859200 1.61885300 0.15461400 C 4.63573400 1.69701500 -0.11422600 H 2.28862900 0.80754400 -4.30160100 H 6.19553000 1.56270400 -1.63309800 H 4.60466600 1.09775100 -3.48722900 C 1.90741400 0.94662800 -3.28742300 C 0.92406000 1.32253100 -0.65313400 H 2.91139600 1.75766700 1.17128900 H 5.33840200 1.89497800 0.69701200 C 0.05561700 1.11211200 -1.72285900 C 0.54774300 0.91879800 -3.04499200 H -0.16677900 0.77312400 -3.85281400 N 0.48873400 -0.74097600 1.20538500 C 2.99968100 -1.74104700 1.19661200 C 3.08362100 -1.80224600 -0.20426600 C 4.13675300 -1.57351200 1.99797500 C 4.33030800 -1.69244300 -0.81892800 H 2.17918300 -1.90551800 -0.80142700 C 5.38849000 -1.44316500 1.38386500 H 4.03368200 -1.53127500 3.08132900 C 5.46349700 -1.50193300 -0.01357900 H 4.43384000 -1.71455600 -1.89978500 H 6.29363000 -1.28876700 1.96715000 H -1.66950800 0.45977700 -0.70761200 H -0.38188600 -1.09550900 0.73795300 S 1.37262200 -1.93542300 1.96935600 O 1.54663800 -1.68411300 3.41563600 O 0.79632700 -3.20602000 1.47606800 N -4.11964900 0.97087500 -0.54081500 H -3.16866100 -4.07637200 2.27222300 N 6.78119900 -1.31386600 -0.67015700 O 6.83314900 -1.43387900 -1.90059500 O 7.74681900 -1.02605300 0.04858000 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 90 1.5 4 15 1.0 16 1.0 5 10 1.0 24 1.0 38 1.0 91 1.0 6 7 1.0 22 1.0 23 1.0 90 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 90 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 85 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 1.5 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 2.0 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 86 1.0 87 1.0 75 76 1.5 77 1.5 87 1.0 76 78 1.5 79 1.0 77 80 1.5 81 1.0 78 82 1.5 83 1.0 79 80 82 1.5 84 1.0 81 82 92 1.0 83 84 85 86 87 88 2.0 89 2.0 88 89 90 91 92 93 1.5 94 1.5 93 94