%nproc=8
%chk=sr_Ts_nobenzoicacid_b97da_2_1aaa_scrfb97d.chk
%mem=19800MB
#p rb97d/6-31+g(d,p)  scrf=(solvent=cyclohexanone,smd) geom=connectivity

Title Card Required

0 1
 C                 -0.19996800    4.01447000    1.53279200
 C                  0.82284900    4.63743100    0.54116300
 C                  1.21879500    3.66398700   -0.54159500
 C                  0.22680200    3.32156000   -1.47111300
 C                 -2.20879400    2.57968700    1.94538900
 C                  3.16867800    2.86657300    0.79812400
 C                  4.25731400    1.84862800    0.42752400
 C                  4.51319900    2.16405800   -1.05747100
 C                  3.08149100    2.38100100   -1.61511300
 H                 -3.04872400    2.01675900    1.52053100
 H                  0.30913600    3.28479600    2.17717200
 H                 -0.60219300    4.82106500    2.16189500
 H                  0.33305200    5.49232700    0.05559800
 H                  1.69779600    5.00636600    1.09449100
 H                  0.44128500    2.59949200   -2.25837900
 H                 -0.49764100    4.09417000   -1.72271500
 H                  3.05985000    3.10964400   -2.43703600
 H                  5.09280700    3.09557200   -1.15908500
 H                  5.03271600    1.36212300   -1.59616700
 H                  5.15338500    1.95618500    1.05380400
 H                  3.87544900    0.82478700    0.53740700
 H                  3.61072100    3.84675400    1.04811800
 H                  2.51618200    2.54205700    1.61876100
 C                 -1.36439500    3.28308400    0.83929800
 C                 -2.29236300    4.22466600    0.05933900
 C                 -0.80420100    2.14506000   -0.08949500
 C                 -3.37397000    3.53801200   -0.78132300
 C                 -1.83823700    1.50153500   -1.03063200
 C                 -2.77237600    2.48717400   -1.75140300
 H                 -4.07271800    3.02256400   -0.10073100
 H                 -1.31087900    0.84966300   -1.74210300
 H                 -3.59266400    1.92834100   -2.22838400
 O                  0.04084200    1.36610400    0.48158700
 O                 -2.17648200    5.44670500    0.08722200
 H                 -3.93322000    4.31359300   -1.32326700
 H                 -2.23009200    3.00541500   -2.55713200
 H                 -2.44409600    0.83787400   -0.38821300
 H                 -1.57088300    1.87442100    2.49513300
 C                  2.56192000    1.05556400   -2.22609200
 O                  3.00534100    0.70869000   -3.32407600
 N                  1.69561700    0.34692200   -1.45682700
 C                  5.28163200   -1.83884000   -0.36899000
 C                  3.90389300   -1.85119400   -0.52419000
 C                  3.03813100   -1.73389600    0.60466600
 C                  3.63331100   -1.62570600    1.91739300
 C                  5.05310300   -1.63116300    2.04094100
 C                  5.86538200   -1.72756000    0.92238800
 H                  5.92333400   -1.91683800   -1.24897500
 H                  3.46870600   -1.92777700   -1.51988000
 C                  1.60748300   -1.69026200    0.48287800
 C                  2.78891200   -1.48742600    3.05809300
 H                  5.48810500   -1.54846400    3.04010600
 H                  6.95196300   -1.72149700    1.02992600
 C                  1.41820000   -1.38648300    2.91915700
 C                  0.83278500   -1.46630900    1.62451400
 H                  3.24883900   -1.41684700    4.04657600
 H                  0.77406600   -1.20767100    3.78004700
 C                 -1.51914900   -5.24607300   -1.72665800
 C                 -1.29266400   -4.28322800   -2.69803400
 C                 -0.46173800   -3.15689400   -2.43171300
 C                  0.15123400   -3.02292800   -1.13078800
 C                 -0.08158200   -4.04496000   -0.16408000
 C                 -0.90436400   -5.12331800   -0.45181100
 H                 -0.68180200   -2.27433200   -4.40649300
 H                 -2.16680800   -6.09917500   -1.93869400
 H                 -1.75142700   -4.36943900   -3.68642300
 C                 -0.23457900   -2.15153100   -3.41723600
 C                  0.94014200   -1.85556500   -0.84519700
 H                  0.36206300   -3.95145900    0.82493400
 H                 -1.08890200   -5.87726700    0.31520800
 C                  1.07465100   -0.87231700   -1.82560600
 C                  0.51666100   -1.03111100   -3.12681900
 H                  0.69099100   -0.25412000   -3.86852600
 N                 -0.53987900   -1.17689700    1.38248600
 C                 -3.13585100   -1.29285000    1.27202500
 C                 -3.10940600   -1.92392800    0.01912100
 C                 -4.14774300   -0.38329600    1.60928100
 C                 -4.09788800   -1.60245400   -0.91938100
 H                 -2.31721000   -2.62839700   -0.22544300
 C                 -5.13012100   -0.07758200    0.65773600
 H                 -4.14026900    0.08920600    2.59096000
 C                 -5.11250900   -0.67095200   -0.62154700
 H                 -4.07193500   -2.07556300   -1.90327700
 H                 -5.91801000    0.63734700    0.90801500
 C                 -6.16330500   -0.30484300   -1.64926000
 H                 -7.17727800   -0.52340200   -1.27470200
 H                 -6.13019600    0.77303600   -1.88220800
 H                 -6.01651200   -0.86197800   -2.58649400
 H                  1.31457400    0.76989700   -0.59160000
 H                 -0.63378900   -0.21793100    0.98941200
 S                 -1.78856100   -1.60175400    2.44370100
 O                 -1.63093900   -3.04111700    2.73620800
 O                 -1.94653900   -0.64824300    3.57172800
 N                  2.36840300    2.97020700   -0.44690800
 H                 -2.60576300    3.32911900    2.64835400

 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 94 1.5
 4 15 1.0 16 1.0
 5 10 1.0 24 1.0 38 1.0 95 1.0
 6 7 1.0 22 1.0 23 1.0 94 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 94 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 2.0
 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 41 1.5
 40
 41 71 1.0 89 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 1.5 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 90 1.0 91 1.0
 75 76 1.5 77 1.5 91 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 85 1.0
 83
 84
 85 86 1.0 87 1.0 88 1.0
 86
 87
 88
 89
 90
 91 92 2.0 93 2.0
 92
 93
 94
 95

