%chk=NMR-Rot3.chk %nprocshared=8 %mem=22GB #p NMR=(GIAO) b3lyp/cc-pvtz nosymm scrf=(smd,solvent=chloroform) IC 0 1 Al 2.58600000 11.02442400 1.61771500 N 1.76479600 12.08243500 0.02229700 O 4.24096200 11.10070400 0.98214900 O 1.62213000 9.56534900 1.28327300 O 2.09876100 12.23183200 2.81367800 C 2.76135100 13.08492200 -0.47349100 H 2.94938600 13.76899400 0.35479000 H 2.29861900 13.66901000 -1.27401800 C 4.05983400 12.49803400 -0.95572600 C 4.74726400 11.55838200 -0.17360600 C 6.00113000 11.08036800 -0.60650600 C 6.52505400 11.55429900 -1.80354400 H 7.49057400 11.18105400 -2.12821300 C 5.85441300 12.48466400 -2.60187900 C 4.61818100 12.93807800 -2.15669900 H 4.06939400 13.65980600 -2.75149000 C 1.41035000 11.14509500 -1.09002800 H 2.34505100 10.68805000 -1.41788000 H 1.02598600 11.73050500 -1.93023700 C 0.41989400 10.07473200 -0.72064500 C 0.60582600 9.31481400 0.44183300 C -0.28505800 8.26444000 0.73809300 C -1.33473900 8.00868900 -0.13715700 H -2.01773200 7.19942100 0.09800800 C -1.54545600 8.75845600 -1.29749700 C -0.65446400 9.79185200 -1.56521400 H -0.78900800 10.39481900 -2.45639700 C 0.52967900 12.79352200 0.48583300 H -0.16490500 12.02023800 0.81754500 H 0.07100500 13.29061800 -0.37374900 C 0.75920800 13.79077600 1.58810900 C 1.51867400 13.43665100 2.71245900 C 1.67587000 14.36279300 3.76390700 C 1.06795900 15.60835300 3.65664600 H 1.19325600 16.31415400 4.47085100 C 0.31112800 15.98443600 2.54334100 C 0.17406600 15.05597600 1.51814800 H -0.40414700 15.31443200 0.63798000 O 3.33790200 10.03391300 6.14450600 C 3.29310900 8.63913100 5.80039900 C 4.36691400 9.50185400 5.30738100 H 3.49667200 7.95453300 6.61687100 H 2.47200300 8.35976300 5.15071600 C -0.08435400 7.44587900 1.98230100 H 0.87638100 6.92457500 1.96638500 H -0.08790800 8.07110200 2.87802400 H -0.86956800 6.69762800 2.08666400 C 2.49005000 13.98993500 4.97065800 H 2.12882600 13.06768700 5.42918900 H 3.53618800 13.81352800 4.70782400 H 2.45983600 14.78172000 5.71912900 C -0.32084300 17.35047200 2.46192200 H -0.99779900 17.53190800 3.30037100 H 0.43104800 18.14368100 2.48369300 H -0.89538500 17.46628700 1.54251900 C -2.69569200 8.44883100 -2.22092000 H -2.57562200 7.47371400 -2.70072900 H -3.64643400 8.42366300 -1.68350600 H -2.78104600 9.19456000 -3.01160800 C 6.74508500 10.07566800 0.22798500 H 6.96914300 10.46935800 1.22207600 H 6.15841100 9.16599700 0.37621900 H 7.68649700 9.79870000 -0.24611000 C 6.45638000 12.97283800 -3.89439900 H 7.39810500 13.50163000 -3.72518300 H 6.67434400 12.14612000 -4.57504000 H 5.78300700 13.65776100 -4.41014300 H 5.33800200 9.42961200 5.79138300 C 4.46988700 10.01739600 3.89770300 H 4.70117100 11.08001400 3.90838900 H 5.27689000 9.49619600 3.38100100 O 3.24804500 9.88518300 3.15087000 H 2.48730293 9.78742370 3.73893732