%chk=TS-FC-H.chk %nprocshared=8 %mem=28GB #p opt=(ts,calcfc,noeigentest) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) Dimer 0 1 Al 2.49780700 11.23529900 -1.81232300 N 1.75533900 12.20117100 -0.09472100 O 4.19000900 11.57120800 -1.46800800 O 1.93562600 9.55523000 -1.01160800 O 1.60081400 12.28522200 -2.91042800 C 2.76344200 13.22719600 0.31726200 H 2.86413600 13.92750600 -0.51613000 H 2.36002100 13.78464700 1.16965400 C 4.10459600 12.64400300 0.65894400 C 4.76055300 11.84959100 -0.28791600 C 6.03734200 11.33506000 -0.00518700 C 6.61846800 11.62987600 1.22224500 H 7.60476200 11.22650500 1.43928000 C 5.97853100 12.41374200 2.18680700 C 4.71548600 12.90893900 1.88427300 H 4.18655600 13.51887500 2.61192100 C 1.52299300 11.27673100 1.05676000 H 2.48637800 10.83056200 1.31321900 H 1.18970000 11.86991700 1.91502100 C 0.52693000 10.19281900 0.75479800 C 0.78097000 9.33536800 -0.30960600 C -0.08511300 8.30058900 -0.65441300 C -1.23194800 8.14460500 0.12071500 H -1.92367000 7.34642300 -0.13394500 C -1.52359000 8.97869400 1.20102600 C -0.63194900 10.00678200 1.50082600 H -0.84118000 10.68127300 2.32603000 C 0.46483000 12.88925500 -0.41181800 H -0.24788900 12.11241800 -0.70188700 H 0.08976700 13.35759300 0.50494100 C 0.57716300 13.90976300 -1.50708300 C 1.13387600 13.52759800 -2.73051500 C 1.20724900 14.44858400 -3.78807600 C 0.72057400 15.73455800 -3.58441000 H 0.78072700 16.45000800 -4.40120800 C 0.16899000 16.14285200 -2.36642900 C 0.10924100 15.21129600 -1.33569400 H -0.31034500 15.49656500 -0.37454900 O 2.66621800 9.84866100 -3.09680500 C 2.17083200 9.79955800 -4.40919400 C 2.98252200 8.77828600 -5.19330800 H 2.25995800 10.77781600 -4.88702100 H 1.10810200 9.51663400 -4.42270600 C 0.22128100 7.40972700 -1.82542900 H 1.19138600 6.91677300 -1.70585500 H 0.25129400 7.97493200 -2.76385000 H -0.53852500 6.63432400 -1.93228900 C 1.81144800 14.01801700 -5.09436400 H 1.25991600 13.17729500 -5.52608400 H 2.84346500 13.68044200 -4.95760100 H 1.80893100 14.83700900 -5.81687100 C -0.35665800 17.54433500 -2.19118300 H -1.29014300 17.68958100 -2.74519700 H 0.35816700 18.28618400 -2.55890500 H -0.55854100 17.76172000 -1.13963600 C -2.76274500 8.75757000 2.02811300 H -2.60576200 7.96056400 2.76250800 H -3.60941700 8.46348300 1.40261600 H -3.03965900 9.66143300 2.57541700 C 6.72975300 10.47767100 -1.02579500 H 6.89025800 11.02370300 -1.96034700 H 6.12628400 9.59975000 -1.27643400 H 7.69916500 10.13598100 -0.65619500 C 6.64375800 12.69890800 3.50883700 H 7.60061200 13.21188500 3.36999900 H 6.84920200 11.77406200 4.05716200 H 6.01407800 13.32979500 4.14064500 H 4.02862200 9.07637000 -5.23818700 C 2.80919800 7.34090700 -4.71499000 H 2.46722300 7.26263100 -3.68565100 H 3.70899200 6.74107300 -4.85829700 O 1.78002300 6.83940500 -5.58399300 C 1.70680300 7.61676800 -6.67214300 O 2.47535900 8.70869900 -6.53948800 O 1.04956500 7.36880900 -7.63612300 H 2.10850600 9.24987400 -2.08772300