%chk=91_TS_2COOMe.chk %Mem=24000MB %NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput coments 0 2 C -1.54096600 -0.03801800 0.70219000 C -1.77971000 1.27300900 0.03605800 C -1.85926500 -1.23380200 -0.12611900 O -1.65744100 1.50137700 -1.14424100 O -1.25213800 -1.57852400 -1.11551500 O -2.87480200 -1.94754900 0.37414300 O -2.06057700 2.21934800 0.93904400 C -2.11710900 3.55002300 0.45800800 H -2.83498700 3.64308200 -0.36928800 H -2.43076700 4.16968200 1.30555200 H -1.12627100 3.87458600 0.10679300 C -3.21599600 -3.13184000 -0.32514900 H -4.05675300 -3.57763100 0.21795500 H -3.50976500 -2.90566000 -1.36027900 H -2.36824800 -3.83246000 -0.35066500 C 1.50997400 1.74153900 -1.04659500 C 1.51991100 0.27832000 -1.57982700 C 1.94506100 -1.80356400 -0.06439300 C 2.09999900 -1.69213100 1.49590700 N 2.25324900 -0.43524000 -0.51522300 C 3.71095000 -0.21591000 -0.60505600 B 1.58992000 0.34790600 0.74756600 H 2.33565400 2.33385700 -1.47723800 H 0.56075900 2.21909500 -1.33061100 H 0.50171900 -0.13097000 -1.63796000 H 2.01594100 0.17648500 -2.55732400 H 0.91715000 -2.04044900 -0.36382200 H 2.63140000 -2.53734700 -0.51540600 H 1.24017300 -2.18506800 1.98207700 H 3.01580000 -2.19563500 1.84614800 H 3.91767200 0.85573000 -0.70725000 H 4.18909500 -0.56696300 0.31710200 H 4.11949300 -0.75861300 -1.47058300 H -0.35853200 -0.04067600 0.81956700 H -2.00951900 -0.07483200 1.69043000 C 2.16799700 -0.32678300 1.84233000 H 3.18373536 -0.01913487 1.97844841 H 1.61533467 -0.13939892 2.73918648 C 1.66328000 1.69653000 0.36091200 H 0.88160902 2.26273051 0.82276421 H 2.61252612 2.09409713 0.65378087 --Link1-- %chk=91_TS_2COOMe.chk %Mem=24000MB %NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput