%chk=CC.chk
%nprocshared=8
%mem=22GB
#p opt=(noeigentest) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone)

IC

0 1
 Al                -5.71864500    2.34924500    4.14704100
 O                 -4.02607200    2.59791900    3.23043900
 O                 -5.15739900    3.37708800    5.60057000
 N                 -6.30430400    4.20957900    3.10600800
 O                 -7.48610900    2.00235400    4.49389100
 O                 -5.64132800    1.04732300    2.53718200
 C                 -6.03465600    4.14747900    6.23531500
 C                 -6.93604900    4.96774800    5.50435700
 C                 -8.00390600    5.61159400    6.13165900
 C                 -8.13172900    5.51790800    7.51489400
 C                 -7.16822600    4.87827200    8.29193000
 C                 -6.12013500    4.22901600    7.64027000
 C                 -6.55463000    5.32929700    4.09262300
 H                 -8.71901600    6.18699600    5.55110200
 H                 -7.22837200    4.87717600    9.37436000
 C                 -8.59887800    2.70026800    4.30775400
 C                 -9.72912000    2.51150100    5.13114900
 C                -10.89384900    3.26346700    5.01249400
 C                -10.95403600    4.23028300    4.01303600
 C                 -9.88686700    4.43525600    3.14509100
 C                 -8.72358900    3.67255900    3.28274300
 H                -11.72441200    3.10118300    5.68973500
 H                 -9.95586700    5.19000500    2.36652100
 C                 -7.56750000    3.91081200    2.35274400
 C                 -3.35013400    3.79104500    3.33367300
 C                 -2.10772100    3.89122200    3.95034600
 C                 -1.41728600    5.10136400    3.97891500
 C                 -2.01164100    6.20699900    3.37103900
 C                 -3.26277000    6.13713900    2.75826200
 C                 -3.93725200    4.91448000    2.74293000
 H                 -0.44675600    5.17553600    4.45527400
 H                 -3.69702300    7.01921600    2.29788300
 C                 -5.29400500    4.72694700    2.11394900
 C                 -6.10861500   -0.21366700    2.33001900
 C                 -7.44864200   -0.51964600    2.02582400
 C                 -7.89570600   -1.83682400    1.89610800
 C                 -6.98018700   -2.87435600    2.02301500
 C                 -5.62870400   -2.61662700    2.22807600
 C                 -5.19471900   -1.29509000    2.37372000
 H                 -1.24338600   -1.01175200    1.70087000
 H                 -8.94053300   -2.03370700    1.68486200
 H                 -4.91608900   -3.43528400    2.26515000
 H                 -4.47868600   -1.13343700    0.11137800
 Al                -4.05848900    1.65432700    1.60113900
 H                 -1.57817400    0.45057900    2.66317000
 O                 -2.55961100    2.57314000    1.07534000
 N                 -3.17226000   -0.15012100    1.43189000
 O                 -4.98950900    1.64851400    0.03394900
 H                 -7.36445000    3.03862900    1.72281300
 C                 -1.50919700    2.13364400    0.40277000
 C                 -0.99583600    0.83383000    0.63195000
 C                  0.08347200    0.33789300   -0.10302600
 C                  0.66199300    1.14016600   -1.08177100
 C                  0.19185400    2.42672300   -1.34221100
 C                 -0.87978100    2.90716300   -0.59439500
 C                 -1.68051100   -0.00470800    1.66961900
 H                  0.45905400   -0.66686500    0.07113900
 H                  0.63472100    3.03636400   -2.12141000
 C                 -4.23497000    1.40684200   -1.04858200
 C                 -4.17874000    2.29924800   -2.13316700
 C                 -3.32404400    2.10465700   -3.21431300
 C                 -2.50891000    0.97420800   -3.21121200
 C                 -2.53974000    0.04740000   -2.17411600
 C                 -3.39648500    0.26254200   -1.09038500
 H                 -3.27385000    2.83247100   -4.01581500
 H                 -1.87151700   -0.80751000   -2.19203300
 C                 -3.46414200   -0.72949300    0.05165200
 H                 -2.76782900   -1.56036100   -0.11682600
 H                 -5.60871800    5.87496200    4.16535500
 H                 -7.30062100    6.00849100    3.66035000
 H                 -7.79817000    4.75975200    1.69296600
 C                 -3.72060400   -1.02816700    2.52835900
 H                 -3.17034100   -1.97809500    2.53194500
 H                 -3.50522200   -0.50128500    3.46553400
 H                 -5.25629400    4.02704900    1.26817300
 H                 -5.65752100    5.67892400    1.70250000
 O                 -5.08138900    0.72863800    5.16798900
 C                 -5.13673900    0.32028400    6.58895000
 C                 -1.26017800    7.55114000    3.38474400
 H                 -1.35953700    8.00550000    4.34837500
 H                 -0.22454800    7.38293300    3.17480000
 H                 -1.67433000    8.19890400    2.64057900
 C                 -1.42765300    4.31676100   -0.88503100
 H                 -0.89671100    5.03441200   -0.29513400
 H                 -1.29855600    4.54260200   -1.92292800
 H                 -2.46835600    4.35266500   -0.63896600
 C                 -1.47801100    2.63946000    4.58921800
 H                 -0.50829700    2.47371600    4.16840600
 H                 -1.38833500    2.78487700    5.64549100
 H                 -2.09987700    1.79005800    4.39764900
 C                  1.83408300    0.58626300   -1.91303400
 H                  2.00864200    1.22518000   -2.75339900
 H                  2.71442500    0.54668700   -1.30613100
 H                  1.59355500   -0.39793200   -2.25713600
 C                 -1.51515300    0.76958300   -4.36973500
 H                 -2.05563600    0.60178100   -5.27782100
 H                 -0.90450600    1.64200000   -4.47413500
 H                 -0.89484900   -0.07720500   -4.16219700
 C                 -5.04791200    3.56949000   -2.08192400
 H                 -6.05021000    3.30535800   -1.81634600
 H                 -4.65139300    4.24376900   -1.35184100
 H                 -5.04603600    4.04191400   -3.04198300
 C                 -8.49477900    0.58280900    1.77724500
 H                 -9.13934400    0.66115300    2.62771400
 H                 -7.99771000    1.51706500    1.61917400
 H                 -9.07414400    0.33619800    0.91213300
 C                 -7.46596900   -4.33122500    1.90835200
 H                 -7.48096400   -4.62221100    0.87878800
 H                 -6.80250000   -4.97214300    2.45050700
 H                 -8.45196800   -4.41156100    2.31609200
 C                 -9.68356400    1.43770600    6.23409500
 H                 -9.51810300    0.47797100    5.79089000
 H                 -8.88756700    1.65851700    6.91419100
 H                -10.61337200    1.43055300    6.76353500
 C                -12.22218900    5.09304800    3.87510800
 H                -12.78172300    4.77083700    3.02187800
 H                -12.82194300    4.98879800    4.75506700
 H                -11.94402000    6.11896300    3.75254700
 C                 -9.34485000    6.16757900    8.20617200
 H                -10.01551700    5.40415400    8.54126300
 H                 -9.01175600    6.74287300    9.04461500
 H                 -9.85015800    6.80710600    7.51294100
 C                 -4.98352700    3.63353800    8.49181400
 H                 -4.45735600    4.42299700    8.98658700
 H                 -5.39548300    2.96765900    9.22105800
 H                 -4.30802000    3.09621900    7.85945500
 H                 -6.09301900    0.57452100    6.99612500
 C                 -4.92180800   -1.20097800    6.69462800
 C                 -6.02930600   -1.93142800    5.91265000
 H                 -6.72625100   -1.21592500    5.52895500
 H                 -5.59332800   -2.47542800    5.10093100
 O                 -4.79953388   -1.66598039    8.02714702
 H                 -4.36982400    0.82770000    7.13600600
 H                 -3.95897700   -1.55951400    6.39578100
 C                 -4.89406984   -2.97229100    7.78503863
 O                 -4.32702362   -3.75966143    8.58633567
 O                 -5.58283858   -3.24338062    6.69210311
 H                 -6.09523176    1.63469003    3.14592772
 

 

   
     


