%chk=Chelate.chk
%nprocshared=12
%mem=20GB
#p opt=(noeigentest) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone)

IC

0 1
 Al                 2.53050600   10.82556700    1.71347000
 N                  1.79278100   12.02655700    0.18007100
 O                  4.27535700   10.97872400    1.28547600
 O                  2.13783000    9.29210000    0.80016200
 O                  2.41243200   12.22342100    2.87933000
 C                  2.86498200   13.01362300   -0.15238700
 H                  3.05854000   13.58692600    0.75823000
 H                  2.47153000   13.71016900   -0.90471400
 C                  4.13903400   12.38266700   -0.64593000
 C                  4.78095500   11.40007600    0.13197700
 C                  6.00536700   10.86038000   -0.32291700
 C                  6.54304700   11.30941000   -1.52488200
 H                  7.48629900   10.88329200   -1.86590300
 C                  5.91234300   12.27835600   -2.31479400
 C                  4.70510400   12.79614800   -1.85396600
 H                  4.18468100   13.54941800   -2.44398800
 C                  1.45220000   11.24512200   -1.04392500
 H                  2.39679600   10.87357900   -1.45080600
 H                  1.01283000   11.92579500   -1.78516300
 C                  0.54109400   10.08428400   -0.76923600
 C                  0.98798700    9.11746300    0.14900600
 C                  0.19880000    7.97269500    0.38821100
 C                 -1.01608900    7.84216100   -0.28525400
 H                 -1.62433800    6.95905700   -0.09319500
 C                 -1.48157200    8.80247200   -1.18860500
 C                 -0.68179100    9.92318900   -1.41646000
 H                 -1.01371600   10.68889500   -2.11595600
 C                  0.57584200   12.75117800    0.62981200
 H                 -0.18847000   11.99310200    0.82625100
 H                  0.21388800   13.36464600   -0.20702400
 C                  0.75576300   13.62779000    1.84455200
 C                  1.61344900   13.28530500    2.90754100
 C                  1.65828600   14.13032600    4.04287500
 C                  0.86305600   15.27011000    4.08532300
 H                  0.91198300   15.90802900    4.96726300
 C                  0.01584100   15.63032900    3.03161300
 C                 -0.01347500   14.79261000    1.92198100
 H                 -0.65746900   15.04614400    1.08077800
 O                  3.01066800    9.61574800    3.28683500
 C                  3.24244600    9.99146200    4.66186700
 C                  1.98267700    9.35454700    4.26809300
 H                  4.01872500    9.39922500    5.13609200
 H                  3.25954700   11.06335800    4.82225600
 C                  0.68362300    6.93104400    1.36173500
 H                  1.65093200    6.51865900    1.05357200
 H                  0.83208100    7.35063000    2.36444300
 H                 -0.03240900    6.10775600    1.44416700
 C                  2.56267500   13.76955900    5.19028200
 H                  2.22636000   12.85246100    5.69036600
 H                  3.58840100   13.58877300    4.84994900
 H                  2.58234400   14.56706600    5.93974300
 C                 -0.82727400   16.87941200    3.10339500
 H                 -1.58707800   16.80888500    3.89186800
 H                 -0.21807200   17.76407800    3.32446800
 H                 -1.34812400   17.06012200    2.15739700
 C                 -2.79948000    8.61896400   -1.90007400
 H                 -2.73866900    7.83257400   -2.66284100
 H                 -3.59422300    8.33015600   -1.20294000
 H                 -3.11105900    9.54065100   -2.40203500
 C                  6.69028700    9.81098600    0.50936000
 H                  6.92570700   10.18907600    1.51135000
 H                  6.04673100    8.93466500    0.65103200
 H                  7.62230800    9.48087500    0.03953700
 C                  6.52519700   12.73663400   -3.61510100
 H                  7.50489700   13.20439500   -3.45658200
 H                  6.67837200   11.89931700   -4.30695100
 H                  5.88574000   13.46991500   -4.11740700
 H                  1.85586200    8.29110700    4.45009700
 C                  0.72249800   10.17680400    4.04378200
 H                 -0.14842300    9.65428400    4.44426900
 H                  0.79794900   11.15629300    4.51333900
 O                  0.54842000   10.41746200    2.64320600
 H                  0.11597400    9.65052900    2.23290100
 

   
     


