%chk=oxo_TS.chk %Mem=24000MB %NProc=24 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq SCF=(XQC) coments +1 2 C -0.45706600 -2.36786500 3.55051700 C 0.26390600 -2.73511500 2.25695700 C -0.05646300 -4.16642100 1.84351800 C -0.01591200 -1.75830300 1.09510600 C 0.67585400 -0.43146800 1.33896100 O 1.92101100 -0.25860900 0.83195000 B 2.34119400 -0.41281100 -0.49775000 O 1.50020100 -0.60431100 -1.53320200 C 3.87320300 -0.29802900 -0.74401800 C 4.77569800 -0.06246200 0.30401600 C 6.14360700 0.03591500 0.06560300 C 6.63373900 -0.10093200 -1.23231900 C 5.75389800 -0.33587900 -2.28839700 C 4.38788600 -0.43299700 -2.04241100 N -1.44477100 -1.60367900 0.87392100 C -1.93348400 -1.27409900 -0.34543900 O -1.21227400 -0.93733200 -1.28710800 O -3.25893400 -1.32646800 -0.36880600 C -4.04087400 -1.07165500 -1.59976700 C -5.46464900 -1.29999100 -1.12994900 C -3.85044800 0.36448700 -2.05139000 C -3.65709900 -2.07917500 -2.66704800 H -0.06515200 -2.97298800 4.37464200 H -1.53296900 -2.58111900 3.49473700 H -0.33647500 -1.31492500 3.83179700 H 1.34834200 -2.66095300 2.43265700 H 0.51305200 -4.46742800 0.95686100 H -1.12412000 -4.28633200 1.61869500 H 0.18880300 -4.85906200 2.65637300 H 0.41766900 -2.20584900 0.18951000 H 0.63102100 -0.06013000 2.37325300 H 0.53823300 -0.72180000 -1.38474500 H 4.39821400 0.04579000 1.31945200 H 6.82886900 0.21940100 0.88999000 H 7.70221500 -0.02437600 -1.42116200 H 6.13512200 -0.44300800 -3.30133900 H 3.70288000 -0.61675300 -2.86831500 H -2.10784900 -1.90183600 1.57828800 H -6.15661300 -1.13340900 -1.96247700 H -5.59433200 -2.32668700 -0.77044500 H -5.72172800 -0.60739400 -0.32076600 H -4.10173700 1.06152600 -1.24118000 H -4.53392500 0.56612400 -2.88422700 H -2.82953100 0.55395300 -2.39546900 H -4.35020500 -1.98158100 -3.51043100 H -3.74090900 -3.09975200 -2.27611100 H -2.64084000 -1.91801600 -3.03557500 C 0.30878100 2.73177000 1.59540700 C -1.42341700 4.13096600 0.47958900 C -0.11404100 4.17354800 1.27119400 H 0.09996300 2.46054500 2.63630700 H 1.36835800 2.54096500 1.39562700 H -0.23908900 4.73603900 2.20235900 H 0.66346800 4.67874700 0.68576300 C -1.91291200 1.78919700 1.17806700 H -2.46486800 1.17609600 0.45696000 H -1.95512500 1.28678900 2.15138000 C -2.42021400 3.23938400 1.22476700 H -3.41268000 3.29489700 0.76378700 H -2.52331800 3.57592500 2.26334300 H -1.83074800 5.14074300 0.36791500 C -1.14407100 3.51794700 -0.89447900 H -2.08696000 3.33836600 -1.42588500 H -0.54836700 4.19948200 -1.51080300 C -0.37657200 2.19971500 -0.69910200 H -0.77456200 1.37660600 -1.30126200 H 0.69243500 2.30236900 -0.91761400 N -0.48557600 1.79856100 0.73708800 H 0.01857536 0.62710700 0.94014695 --Link1-- %chk=oxo_TS.chk %NProc=24 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=oxo_TS.chk %NProc=24 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=oxo_TS.chk %Mem=24000MB %NProc=24 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput