%chk=CC.chk %nprocshared=8 %mem=22GB #p opt=(noeigentest) iop(1/8=1) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) Dimer 0 1 Al 2.90772281 9.20076771 0.91709681 N 2.11850588 11.01597327 1.19843325 O 4.58516646 9.58257454 0.63371568 O 1.97779232 8.62393639 -0.43928140 O 2.39745742 12.95881617 4.28022719 C 3.25345172 11.98343367 1.40172340 H 3.69556030 11.74844679 2.37324592 H 2.83240706 12.99064647 1.46872769 C 4.29885514 11.93723696 0.31847318 C 4.93460937 10.72836832 0.00268401 C 5.94745828 10.69368063 -0.97008421 C 6.29660476 11.88138401 -1.60694935 H 7.07935084 11.85557879 -2.36349508 C 5.67435960 13.10087557 -1.31622374 C 4.67121821 13.10518650 -0.35132622 H 4.16315440 14.03541537 -0.10432156 C 1.39009393 11.38146515 -0.06629714 H 2.15925512 11.47484740 -0.84014132 H 0.94350554 12.37145323 0.06845358 C 0.35221260 10.37970263 -0.49706505 C 0.71224958 9.03636743 -0.67718245 C -0.23412639 8.10535820 -1.13762207 C -1.52255097 8.55149375 -1.42015038 H -2.25549446 7.82990360 -1.77749112 C -1.90424180 9.88872683 -1.26640135 C -0.94805789 10.78793668 -0.80236618 H -1.20991892 11.83762492 -0.68696577 C 1.21312888 11.01084436 2.40581753 H 1.80806618 10.61744157 3.22782432 H 0.42963344 10.27686656 2.20255511 C 0.58768449 12.33151146 2.77918544 C 1.19262661 13.21320194 3.68573109 C 0.59747763 14.45335255 3.97607021 C -0.61606334 14.77230338 3.37458462 H -1.07761084 15.73093915 3.60549994 C -1.27195657 13.89090343 2.50897288 C -0.65481137 12.67622932 2.23501897 H -1.14603596 11.96356993 1.57841869 O 1.89703942 8.58618271 4.20053363 C 2.15438241 8.66856668 5.59970155 C 0.16789755 6.66732521 -1.31655434 H 0.96812867 6.56732733 -2.05885337 H 0.55113643 6.24335117 -0.38119541 H -0.68155893 6.06152719 -1.64617030 C 1.27366874 15.39774749 4.93319800 H 1.47255445 14.91075480 5.89377580 H 2.24023946 15.73598824 4.54303656 H 0.65155368 16.27920337 5.11400354 C -2.60222838 14.25146107 1.89846169 H -3.34808550 14.47263363 2.67078278 H -2.51992114 15.14188932 1.26420640 H -2.98938916 13.43434318 1.28139410 C -3.31213451 10.33146417 -1.57721191 H -3.64330333 9.95801278 -2.55276250 H -4.02213474 9.95570455 -0.83006996 H -3.39054382 11.42333701 -1.58965349 C 6.61482545 9.38721027 -1.30090746 H 7.09934937 8.95217730 -0.41932469 H 5.88657745 8.64906953 -1.65670348 H 7.37366967 9.52227550 -2.07718952 C 6.08555387 14.36194379 -2.03364585 H 7.13720959 14.60527308 -1.84094292 H 5.97171973 14.25907086 -3.11915581 H 5.48127713 15.21661131 -1.71373200 H 1.29627466 9.19109620 6.02645621 C 3.58448732 8.77644632 5.29524449 O 3.79906752 11.19315943 5.08003270 H 2.41811884 12.10015723 4.74498416 H 2.20789864 7.66280513 6.02305274 C 4.25319690 10.03148686 4.67955380 H 3.98954866 8.67899508 6.35638942 H 4.01423890 9.99467386 3.61994580 H 5.31813090 10.08249286 4.89777980 O 2.74637041 8.06550410 2.24874437 C 2.93427870 8.02928549 3.54095320 O 3.86217686 7.67239153 4.22868387