%chk=Ensemble.chk %nprocshared=12 %mem=22GB #p opt=(noeigentest) freq=noraman iop(1/8=10) wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) Dimer -1 1 Al 2.01528500 10.89363600 2.30653000 N 1.57153400 11.98705100 0.37283300 O 3.75496400 11.02547900 1.81927300 O 0.95352600 9.56687200 1.64159700 O 1.20766700 12.26782800 3.14427600 C 2.66428000 12.94072400 0.05894900 H 2.75463200 13.62123100 0.90887900 H 2.37695200 13.54064800 -0.81640500 C 3.98557300 12.28107100 -0.18747500 C 4.46572800 11.36036600 0.75256800 C 5.74426900 10.79417000 0.57006000 C 6.48572800 11.14349800 -0.55161800 H 7.46894400 10.69749200 -0.68693200 C 6.01127500 12.04290800 -1.51069500 C 4.75338900 12.59958000 -1.30852500 H 4.35445900 13.30681200 -2.03199900 C 1.45229000 11.01172400 -0.73601500 H 2.38304700 10.43776900 -0.76360900 H 1.37826000 11.55371200 -1.68896900 C 0.28452800 10.08199000 -0.58759600 C 0.11561800 9.39261500 0.62057500 C -0.97157600 8.50796700 0.75932400 C -1.84868600 8.34510600 -0.30717500 H -2.68790600 7.66314300 -0.18823400 C -1.69671900 9.02823400 -1.51599200 C -0.62075600 9.89850600 -1.63113900 H -0.47595300 10.45691400 -2.55299100 C 0.30326300 12.74040100 0.50508500 H -0.47722200 12.01809200 0.76547300 H 0.03513400 13.17287600 -0.46814800 C 0.36353500 13.82099100 1.54486700 C 0.80945100 13.48991000 2.83371300 C 0.82059800 14.48978700 3.82886100 C 0.41439400 15.77818200 3.50389600 H 0.43764600 16.54255700 4.27440600 C -0.02067700 16.12362500 2.21990800 C -0.03558800 15.12377600 1.25404000 H -0.36312600 15.35777200 0.24501700 O 2.36543000 10.01085100 3.82567700 C 3.30891200 8.66638600 5.50059000 C 3.38524300 9.09527500 4.03448500 H 3.35761400 9.56515300 6.13313500 H 2.34964800 8.17147300 5.66874000 C -1.16215800 7.75700100 2.04715500 H -0.40026000 6.97690800 2.16430800 H -1.07048800 8.42400800 2.90942600 H -2.14167000 7.27459900 2.07782800 C 1.26538500 14.12424800 5.21729700 H 0.51940700 13.46886300 5.70952700 H 2.21134700 13.55279200 5.19335100 H 1.39927600 15.02825400 5.83311600 C -0.45714800 17.53381000 1.90740700 H -1.38124100 17.79149600 2.43186300 H 0.29957400 18.26340200 2.20888600 H -0.63656600 17.66384500 0.83728200 C -2.66989800 8.81770900 -2.65054400 H -2.52883200 7.83911100 -3.12227300 H -3.70604800 8.86210200 -2.30196500 H -2.54354500 9.57829400 -3.42519400 C 6.27265900 9.83377900 1.59832700 H 6.28708900 10.29455300 2.59041100 H 5.63708000 8.94702500 1.67903100 H 7.28667600 9.50838200 1.34957200 C 6.84456900 12.39632300 -2.72009900 H 7.76305600 12.91905400 -2.43297100 H 7.14277400 11.49807500 -3.27211300 H 6.29218800 13.04240700 -3.40352600 H 4.36835900 9.55064700 3.84678600 C 3.26652600 7.88301500 3.10543400 H 3.53757500 8.18659700 2.08433000 H 3.96367600 7.09978900 3.42033700 O 1.96365200 7.33555000 3.12668800 H 1.39913000 8.06480400 2.83345600 O 4.30234300 7.73386500 5.90483900 C 5.60828300 8.25833600 5.91979400 H 5.63869700 9.24150200 6.41250500 H 6.00744900 8.38292500 4.90328300 C 4.70737000 12.93748400 3.69561500 O 4.35441700 13.77738300 2.98321000 O 5.09855500 12.15520000 4.45183700 C 6.47840300 7.29628800 6.68055000 C 6.75414900 7.48610100 8.10165000 O 7.73013900 7.81647800 7.11054400 H 6.52378000 6.28746300 6.27391100 H 6.31059300 8.33573600 8.61589700 H 6.99328300 6.62742300 8.72260200