%nproc=12 %chk=sr_Ts_nobenzoicacid_b97da_2_1aaa.chk %mem=19800MB #p opt(calcfc,ts,noeigen,modredundant) b97d/6-31g(d) 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 -6.85409045 0.45914597 -1.25512895 H -5.69896849 0.11674434 -2.55691623 H -6.75606390 -1.18328100 -1.94479125 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 4 26 f 78 82 85 87 -59.21679 --Link1-- %nproc=12 %chk=sr_Ts_nobenzoicacid_b97da_2_1a.chk %mem=19800MB #p freq=noraman guess=read geom=check b97d/6-31g(d) Title Card Required 0 1