%chk=IC-B97.chk %nprocshared=8 %mem=22GB #p opt freq=noraman b97d3/6-311G** EmpiricalDispersion=GD3 nosymm scrf=(smd,solvent=butanone) IC 0 1 Al 2.54240700 10.91665300 1.66266400 N 1.76696700 12.01993500 0.07427600 O 4.24049300 11.12711300 1.12428500 O 1.59203000 9.44308900 1.23363400 O 1.85810300 12.00607000 2.90906600 C 2.74861600 13.07978100 -0.34373500 H 2.90811700 13.71871500 0.53322900 H 2.28193100 13.69721400 -1.12345500 C 4.05530600 12.51917300 -0.83102300 C 4.74779000 11.57578100 -0.04129200 C 6.00161300 11.08195800 -0.48169700 C 6.51997900 11.54390800 -1.69700100 H 7.48346600 11.15666800 -2.03202900 C 5.84145600 12.47620400 -2.50241300 C 4.60335000 12.94660400 -2.04927100 H 4.04547700 13.66507000 -2.65054200 C 1.50126700 11.10546400 -1.09051300 H 2.46021800 10.63370700 -1.33899100 H 1.19902400 11.71652600 -1.95214400 C 0.46139000 10.05944700 -0.79777000 C 0.58182500 9.26209000 0.36081600 C -0.37362400 8.24759600 0.61756300 C -1.42116100 8.06238900 -0.29224600 H -2.15579900 7.28167700 -0.08947000 C -1.56555000 8.85233400 -1.44720400 C -0.61186000 9.85184800 -1.67644700 H -0.69757300 10.48767200 -2.55802600 C 0.48232300 12.68091000 0.49541700 H -0.19952200 11.87500400 0.79259600 H 0.04461000 13.18211900 -0.37912900 C 0.66636000 13.65636700 1.62473400 C 1.33849600 13.24238600 2.79625400 C 1.46503900 14.14336200 3.88425100 C 0.93012300 15.43080900 3.75911300 H 1.03730600 16.12141400 4.59700700 C 0.27285400 15.86736900 2.59431800 C 0.15381700 14.95900400 1.53574500 H -0.34840300 15.26265600 0.61674400 O 4.75154000 11.05762600 5.39921300 C 3.80577100 10.10725200 5.94153300 C 4.84420100 9.67622500 4.99758900 H 3.92363100 9.88845100 7.00480200 H 2.78385300 10.22851100 5.58462900 C -0.24357300 7.40499600 1.86034500 H 0.72284600 6.88282900 1.89060900 H -0.29409900 8.02213600 2.76861700 H -1.04129400 6.65530000 1.90971400 C 2.15653700 13.69310700 5.14544900 H 1.56645900 12.92538000 5.66710300 H 3.12956500 13.23580400 4.93032700 H 2.30064000 14.53443400 5.83337400 C -0.26770500 17.27538500 2.49207800 H -0.93516200 17.51301100 3.33201200 H 0.54238300 18.01911900 2.50718300 H -0.83230700 17.41687500 1.56291500 C -2.71212200 8.62036200 -2.40453200 H -2.61811600 7.65231100 -2.91790500 H -3.67733500 8.61213700 -1.87997800 H -2.75080700 9.40135200 -3.17285200 C 6.74001400 10.06985700 0.35584500 H 7.01670300 10.48518000 1.33491900 H 6.11628400 9.18793900 0.55481500 H 7.65673800 9.74181800 -0.14719600 C 6.43457800 12.94528300 -3.81103600 H 7.38676600 13.47237100 -3.65490000 H 6.64292900 12.10157900 -4.48389500 H 5.75497900 13.63072800 -4.33082400 H 5.72418800 9.15661900 5.38820200 C 4.57437800 9.36167700 3.54610800 H 5.23386000 9.94057800 2.89719100 H 4.74043200 8.29435600 3.35780300 O 3.21986700 9.70372900 3.13807600 H 2.64533800 8.92470400 3.18207900