%chk=IC-B97D3.chk %nprocshared=12 %mem=22GB #p opt freq=noraman b97d3/6-311G** nosymm scrf=(smd,solvent=butanone) IC 0 1 Al 2.52727400 10.88103300 1.69196100 N 1.76341000 11.99315000 0.10816700 O 4.22556700 11.05086000 1.14172000 O 1.55651200 9.41815300 1.24416500 O 1.85787900 11.97574800 2.94241300 C 2.75141400 13.05378500 -0.29051900 H 2.91049800 13.68002700 0.59565200 H 2.29156600 13.68492700 -1.06329200 C 4.05798700 12.49436700 -0.78002600 C 4.74248700 11.53073600 -0.00677600 C 6.00277200 11.05208000 -0.44746700 C 6.53005300 11.54128900 -1.64811000 H 7.49824000 11.16470400 -1.98175000 C 5.85608100 12.48836900 -2.43971700 C 4.61528600 12.94870800 -1.98431600 H 4.06235700 13.68172500 -2.57244900 C 1.50481900 11.09175300 -1.06826100 H 2.46317600 10.61640600 -1.31175700 H 1.21509200 11.71339400 -1.92657100 C 0.45562300 10.04970800 -0.79666200 C 0.55656100 9.24445600 0.35775400 C -0.40683800 8.23361400 0.59679400 C -1.44429800 8.06056700 -0.32694600 H -2.18590200 7.28299400 -0.13807800 C -1.57038700 8.85930800 -1.47792500 C -0.60799400 9.85433900 -1.68951200 H -0.67958900 10.49661600 -2.56760100 C 0.47623800 12.65001800 0.52741900 H -0.20488700 11.84200800 0.82037700 H 0.04000200 13.15311200 -0.34672300 C 0.65692800 13.62278800 1.65901300 C 1.33615500 13.21204000 2.82779600 C 1.46975700 14.11940800 3.90984700 C 0.92943400 15.40452200 3.78490000 H 1.04281200 16.09824900 4.61938100 C 0.26053200 15.83513300 2.62476700 C 0.13892100 14.92334900 1.56979900 H -0.36863200 15.22267200 0.65231800 O 4.83832200 11.26739300 4.95128200 C 3.93708300 10.47773400 5.76549700 C 4.88921700 9.83169600 4.85624300 H 4.14616100 10.49459300 6.83706400 H 2.89013900 10.54007600 5.47432500 C -0.29651200 7.38205000 1.83535200 H 0.66666600 6.85416900 1.87391200 H -0.35494100 7.99328200 2.74709300 H -1.09858300 6.63617800 1.86962800 C 2.18511000 13.68275500 5.16162700 H 1.62912600 12.88910300 5.68064600 H 3.17137700 13.26512800 4.92887100 H 2.30572900 14.52292300 5.85543800 C -0.28680400 17.24049000 2.52309300 H -0.95732000 17.47366100 3.36190400 H 0.51961000 17.98808900 2.54115100 H -0.85015900 17.38040100 1.59294400 C -2.70857600 8.64280100 -2.44879400 H -2.62460200 7.67135600 -2.95728400 H -3.68027500 8.65330400 -1.93630500 H -2.72441900 9.42170800 -3.22005400 C 6.74318600 10.02956000 0.37525600 H 6.97289700 10.41430000 1.37836600 H 6.14269300 9.12060000 0.51687600 H 7.68560800 9.74836000 -0.10843400 C 6.45514700 12.98200200 -3.73662700 H 7.42351100 13.47533300 -3.57092000 H 6.63405700 12.15452900 -4.43782200 H 5.79238200 13.70286500 -4.22956000 H 5.79762100 9.38582900 5.27313000 C 4.49096300 9.20701100 3.54377900 H 5.17410500 9.51526900 2.74876400 H 4.51567900 8.11578600 3.63978400 O 3.14570400 9.59889100 3.13870100 H 2.60341700 8.80976900 2.98201100