%chk=Ensemble-CO2-2Al.chk %nprocshared=12 %mem=20GB #p opt=(noeigentest) iop(1/8=10) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) Dimer 0 1 Al 2.10601500 10.69945100 1.74786200 N 1.94688600 11.98359200 0.14545900 O 3.53003500 11.65583100 2.43414100 O 0.86370300 9.60891000 0.94017300 O 0.84851600 11.48651400 2.82711600 C 2.88660100 13.13946100 0.20822700 H 2.53147500 13.78488800 1.01458600 H 2.81020400 13.70043100 -0.73060000 C 4.30550200 12.74943000 0.48961500 C 4.54710000 12.03070900 1.67019700 C 5.87689600 11.72261700 2.02019700 C 6.90719300 12.13090900 1.18076400 H 7.93097300 11.88428900 1.45515300 C 6.67851000 12.83220400 -0.00737400 C 5.36013400 13.13170800 -0.33556900 H 5.14277700 13.67988200 -1.24944300 C 2.22020600 11.21840000 -1.10120300 H 3.25280800 10.86416600 -1.02449100 H 2.17985500 11.91571700 -1.94740600 C 1.29449900 10.05541300 -1.37068400 C 0.72114800 9.29834800 -0.33199000 C -0.08485100 8.18488100 -0.67134900 C -0.28834800 7.86268500 -2.00470400 H -0.90921400 7.00217700 -2.24597200 C 0.27202700 8.60921600 -3.04702200 C 1.05291100 9.70402800 -2.70091000 H 1.49572000 10.31164200 -3.48724500 C 0.55282900 12.51321800 0.13414800 H -0.11794500 11.66367900 0.00594400 H 0.43937800 13.16140300 -0.74267100 C 0.17507300 13.27434400 1.38088300 C 0.30462100 12.69191000 2.65691300 C -0.16252300 13.40825100 3.77946800 C -0.70493700 14.67587300 3.60329900 H -1.05607500 15.21298400 4.48173600 C -0.81125100 15.28050500 2.35013800 C -0.36377700 14.55492300 1.25289400 H -0.43858000 14.99046700 0.25946100 O 2.45117100 9.25359600 3.10824900 C 2.60163500 10.16947500 5.28059400 C 2.24831300 8.91849900 4.48136100 H 3.44038700 10.68815400 4.81521700 H 1.75264100 10.84526200 5.30618400 C -0.70038000 7.38613300 0.44224900 H 0.06887800 6.97941800 1.10642300 H -1.34498700 8.01181400 1.06768800 H -1.29415200 6.55641700 0.05083700 C -0.06551800 12.80685100 5.15316400 H -0.35156800 11.75288900 5.16134300 H 0.95897000 12.86653200 5.53394600 H -0.71072200 13.34499800 5.85092800 C -1.41906500 16.65162000 2.19923900 H -2.50080300 16.62786100 2.37037000 H -0.99416000 17.35828700 2.91856400 H -1.25173400 17.05150400 1.19618000 C 0.03380900 8.22686500 -4.48590100 H 0.52153400 7.27775800 -4.73346900 H -1.03331400 8.10411100 -4.69634200 H 0.42451300 8.98594400 -5.16830600 C 6.13975700 10.95857700 3.28538900 H 5.75482900 11.50629400 4.14918800 H 5.63844200 9.98602300 3.27414300 H 7.20911600 10.79182900 3.43494600 C 7.82866900 13.24536400 -0.89090400 H 8.49812400 13.94341800 -0.37743900 H 8.43137000 12.38245000 -1.19207400 H 7.47090200 13.73544700 -1.79967100 H 2.92551700 8.09149900 4.70607500 C 0.82187700 8.43240600 4.64894900 H 0.68332600 7.58486800 3.96448300 H 0.70854500 8.06232500 5.67125900 O -0.16084300 9.41697700 4.44343800 H 0.10724800 10.02988400 3.73719400 O 2.93264800 9.84818500 6.65791300 C 4.26328700 9.30496000 6.78883800 H 4.25330400 8.64514700 7.65585200 H 4.48344800 8.69750400 5.91126100 Al 2.11860800 11.15989100 7.97969900 O 3.25751100 10.41555400 9.32181800 O 2.99853400 12.39327400 7.09464400 O 0.55457500 10.43662200 7.69752700 C 3.12689100 10.34774900 10.72527900 C 3.03520000 13.73219800 7.20657800 C -0.69025000 10.83243600 8.02979900 C 2.12001600 11.06401200 11.35417200 C 4.03540200 9.55414000 11.42728900 C 2.74913300 14.36125400 8.41970200 C 3.35620700 14.49376100 6.07127700 C -0.93975700 12.10471800 8.55818100 C -1.75304000 9.92605400 7.87764400 C 1.02664500 11.80914300 10.63669100 C 2.04424400 10.99225700 12.74573200 C 3.91304100 9.51120300 12.81099900 C 5.11388100 8.77235500 10.73035200 C 2.41752600 13.53595300 9.63299700 C 2.77901400 15.75322700 8.49807200 C 3.38468500 15.87774500 6.19147900 C 3.66465900 13.79838800 4.77774300 C 0.17760700 13.08747200 8.77211600 C -2.24226700 12.47727800 8.88869600 C -3.03782300 10.33714300 8.21374100 C -1.50054000 8.54769000 7.34097300 N 1.40546800 12.46895700 9.36335200 H 0.22354900 11.10314900 10.41523600 H 0.60939300 12.56687000 11.30797900 C 2.92820700 10.22545400 13.49205700 H 1.26062600 11.55009500 13.24883200 H 4.60963300 8.89533100 13.37186500 H 4.72889500 8.23708500 9.85896900 H 5.92680600 9.42511500 10.39982600 H 5.54181000 8.03747100 11.41294400 H 3.31547600 13.04353400 10.01761000 H 2.03156500 14.18125700 10.42872700 C 3.10116500 16.53248800 7.39334900 H 2.54383200 16.23157200 9.44497300 H 3.63326800 16.46944500 5.31372200 H 4.48516800 13.08691700 4.90392800 H 2.82058600 13.21559600 4.40159800 H 3.94919200 14.51601200 4.00549600 H 0.46832300 13.55033200 7.82630700 H -0.15557600 13.89146100 9.43621000 C -3.31355300 11.61200100 8.71028700 H -2.41182600 13.46669000 9.30475400 H -3.85455600 9.63016200 8.08950800 H -1.35248000 8.59172000 6.25943500 H -0.59909200 8.11203900 7.77863600 H -2.34680900 7.88962500 7.55061900 C 2.83456600 10.15964900 14.99217900 C 3.13606800 18.03678200 7.47296500 C -4.72538500 12.02452300 9.03515700 H 2.73608000 9.12500800 15.33240300 H 3.73522900 10.57118700 15.45713900 H 1.97485300 10.72252900 15.36033800 H 4.11120500 18.42734200 7.16651200 H 2.38690700 18.48550600 6.81297500 H 2.93909400 18.38432700 8.48959400 H -5.31003400 12.17156000 8.12113400 H -5.23727500 11.26168900 9.62867700 H -4.74594700 12.96180300 9.59603800 C 5.31303700 10.36878100 6.91526300 C 6.51305500 10.07541000 7.68927300 O 5.48293900 10.92063600 8.24108400 H 5.34726500 11.12337900 6.13909800 H 6.61385900 9.10564900 8.16631700 H 7.43173400 10.60427700 7.46470200 H 4.22702400 10.52686300 9.05631200 C 4.47417526 8.08149192 1.53153539 O 4.16071347 8.92883780 0.65493155 O 4.77432404 7.27013361 2.37090906