%chk=Scan-FC-H.chk %nprocshared=8 %mem=20GB #p opt=(modredundant,noeigentest) wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) Dimer 0 1 Al 1.93310100 10.32162500 -1.67243000 N 2.01803800 12.32753800 -0.97952700 O 3.86039500 10.34047600 -1.20821100 O 0.79139400 9.88442500 -0.38444700 O 1.40281100 10.86477500 -3.27231700 C 3.27548900 13.03341900 -1.36130400 H 3.40450200 12.91675800 -2.44048500 H 3.15157000 14.10251400 -1.15861700 C 4.50357800 12.53430700 -0.65180500 C 4.79318400 11.18031100 -0.61701700 C 5.92165700 10.65551100 0.00045800 C 6.79834000 11.56678400 0.58491500 H 7.69076200 11.18470000 1.07164400 C 6.55767600 12.94038200 0.57569700 C 5.39651200 13.40611800 -0.03756400 H 5.17922900 14.46972700 -0.04392200 C 1.87148300 12.36220500 0.50511300 H 2.69570900 11.78331100 0.93085900 H 1.99366500 13.39802400 0.84194500 C 0.56532300 11.81195100 1.00207200 C 0.12114100 10.56374700 0.55074400 C -1.05307900 10.00988600 1.09369100 C -1.75964700 10.73528200 2.04566800 H -2.66855300 10.30250100 2.45743700 C -1.34981400 11.99692800 2.48473800 C -0.17822700 12.51643600 1.94760900 H 0.17676200 13.49154700 2.27111200 C 0.86884900 13.06790300 -1.58536700 H -0.04226500 12.53334900 -1.30806200 H 0.81553000 14.06009000 -1.12258800 C 0.95207400 13.19488100 -3.07711200 C 1.20131700 12.05434800 -3.84411100 C 1.25722300 12.15645900 -5.24419300 C 1.01834600 13.38978900 -5.83612400 H 1.04120900 13.45828700 -6.92153200 C 0.73971400 14.53770300 -5.08850400 C 0.72768100 14.41921700 -3.70402500 H 0.52525600 15.29356700 -3.09060700 O 2.44279300 8.66592300 -2.14686400 C 2.04010100 7.87220900 -3.20904300 C 0.75947800 7.12485200 -2.84538700 H 2.80873800 7.12277700 -3.43832700 H 1.86290800 8.46154900 -4.12128500 C -1.53268200 8.66774800 0.61995800 H -0.71263300 7.94756900 0.56711400 H -1.96383400 8.74114200 -0.38294600 H -2.30275000 8.27283600 1.28664400 C 1.54575000 10.92583000 -6.05011400 H 0.85051100 10.12552400 -5.78775900 H 2.55304400 10.54503800 -5.85054700 H 1.46210400 11.12474200 -7.12060700 C 0.41705300 15.84144800 -5.77010100 H -0.57425300 15.80264100 -6.23531900 H 1.13761900 16.07149400 -6.56055900 H 0.41778700 16.67111700 -5.05927600 C -2.15339100 12.75722300 3.50836800 H -1.70310200 13.73010200 3.71896100 H -2.21969000 12.20750400 4.45269900 H -3.17729200 12.92924300 3.16204200 C 6.16463600 9.17255800 0.03385900 H 6.28058300 8.75733100 -0.97368100 H 5.33815400 8.64392700 0.52019600 H 7.07767700 8.94699400 0.58550000 C 7.54127400 13.89805900 1.19442800 H 8.34542200 14.13381400 0.48970900 H 8.00261500 13.47080500 2.08791300 H 7.05787300 14.83740800 1.47127200 H 0.85977600 6.69267700 -1.85111600 C -0.51394100 7.95217100 -2.98519600 H -0.33642900 9.01851600 -3.08276600 H -1.25627600 7.74279200 -2.21841900 O -1.05415500 7.48446900 -4.25198100 C -0.49326900 6.27676800 -4.56786100 O -0.89641700 5.55106800 -5.41629300 O 0.53353800 6.03214400 -3.76613500 Al -1.96497800 8.75852500 -5.74973100 N -2.68379500 10.04072100 -7.18394600 O -1.77252000 10.01208000 -4.52563600 O -3.43355700 7.79400100 -5.61828500 O -0.59889800 8.21295100 -6.72170900 C -2.05340600 11.38111000 -7.01075000 C -4.16393900 10.15363600 -7.03265900 C -2.36680600 9.52778400 -8.54629400 C -2.16091000 11.29210500 -4.50212000 C -4.47009500 7.72681900 -6.46197200 C -0.11414800 8.61846500 -7.89795700 H -0.97549300 11.24317300 -7.13573600 H -2.39599800 12.03365500 -7.82174900 C -2.33548100 12.02218300 -5.68186900 H -4.35240900 10.55541600 -6.03326800 H -4.53411000 10.88647900 -7.75840000 C -4.87833600 8.84173300 -7.20535600 H -2.88375000 8.57014400 -8.65527100 H -2.79467400 10.21625400 -9.28433500 C -0.89896900 9.33346100 -8.80876400 C -2.40183200 11.90462400 -3.26101000 C -5.15964200 6.50829000 -6.59669400 C 1.22283200 8.31662200 -8.21098600 C -2.70590300 13.36418800 -5.61496400 C -5.95851300 8.73258800 -8.08061400 C -0.32877800 9.79476600 -9.99522400 C -2.75382000 13.24797300 -3.23363200 C -2.25671100 11.09707900 -2.00455400 C -6.23808000 6.44249000 -7.47062900 C -4.71042100 5.32027000 -5.79408600 C 1.75091000 8.78092500 -9.40866300 C 2.03551800 7.51415800 -7.23586500 C -2.89937700 14.00583100 -4.39793800 H -2.82951600 13.91873900 -6.54167700 C -6.65776100 7.54057700 -8.22715100 H -6.25341900 9.60452500 -8.65880200 C 0.99836700 9.53412900 -10.31512900 H -0.94654400 10.36381200 -10.68512800 H -2.91414400 13.72342100 -2.26870800 H -1.24982600 10.68327000 -1.91266700 H -2.94614900 10.24666300 -2.00372000 H -2.45976200 11.70408800 -1.11957100 H -6.76497700 5.49689500 -7.57601900 H -4.88275200 5.48016000 -4.72453300 H -3.63707300 5.15168900 -5.91429000 H -5.24857700 4.41827700 -6.09422800 H 2.78855400 8.55437300 -9.64263000 H 1.56529800 6.54721600 -7.03383200 H 2.11557000 8.02833100 -6.27404000 H 3.04347900 7.33868900 -7.61846700 C -3.20782500 15.47821500 -4.32608000 C -7.82710000 7.42397900 -9.17117600 C 1.61614000 10.04666600 -11.59105500 H -2.31794900 16.04803900 -4.03527100 H -3.98435700 15.69053900 -3.58564400 H -3.54523500 15.86307700 -5.29158400 H -8.00499400 8.36550000 -9.69609800 H -8.74561800 7.15991200 -8.63731000 H -7.65651600 6.64739800 -9.92353000 H 2.11398600 9.24339800 -12.14252000 H 2.36991100 10.81439400 -11.38748800 H 0.86166700 10.48677100 -12.24749800 H 4.16046400 9.44298500 -1.42891700 B 138 39 S 6 -0.174