%chk=TS-H.chk
%nprocshared=8
%mem=20GB
#p opt=(calcfc,ts,noeigentest) iop(1/8=1) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone)

IC

0 1
 O                 -5.43885000    1.43460700    2.09691100
 C                 -6.14612300    0.29240500    2.14978700
 C                 -7.55122500    0.34503400    2.11490800
 C                 -8.26196100   -0.85138800    2.17465500
 C                 -7.63177500   -2.09842000    2.26276900
 C                 -6.23949900   -2.12197000    2.29543500
 C                 -5.49453800   -0.94299700    2.24875600
 H                 -1.48347600   -1.33121300    1.16379200
 H                 -9.35013900   -0.81163000    2.14409200
 H                 -5.71606000   -3.07391100    2.36423600
 H                 -4.76547600   -1.07518900   -0.15915900
 Al                -4.03219500    1.74883000    1.09039800
 H                 -1.72567200   -0.18376600    2.48758100
 O                 -2.47942100    2.33129900    1.74374600
 N                 -3.33536300   -0.29008300    1.15708300
 O                 -4.21704200    1.46849200   -0.83557900
 C                 -1.43536900    2.06637400    0.92115200
 C                 -1.07865000    0.73168700    0.68584400
 C                 -0.03461000    0.43164500   -0.18432200
 C                  0.66299300    1.43889500   -0.84668900
 C                  0.30085300    2.76485400   -0.58874700
 C                 -0.73195900    3.10411900    0.28488200
 C                 -1.85575100   -0.33023200    1.41132400
 H                  0.21566900   -0.61086200   -0.36834700
 H                  0.83395400    3.56693400   -1.09784000
 C                 -3.31780500    0.81746600   -1.64526700
 C                 -2.69283000    1.46039100   -2.70959800
 C                 -1.79915900    0.70409700   -3.47425900
 C                 -1.53021100   -0.63730000   -3.20142900
 C                 -2.16338100   -1.22946700   -2.10513000
 C                 -3.04908200   -0.50905800   -1.31383200
 H                 -1.29330100    1.18883000   -4.30676400
 H                 -1.93964100   -2.26200100   -1.84493200
 C                 -3.67511100   -1.07498700   -0.07040400
 H                 -3.35255200   -2.11313500    0.07802800
 C                 -3.99695300   -0.94487800    2.33085500
 H                 -3.61394600   -1.96910900    2.42423900
 H                 -3.67604300   -0.38720900    3.21753800
 C                 -1.12017900    4.54000100    0.51662400
 H                 -1.43070800    4.70745500    1.55201600
 H                 -0.28801600    5.21342100    0.28857400
 H                 -1.95628800    4.83902900   -0.13031900
 C                 -2.94344900    2.91858300   -2.98195300
 H                 -2.41332900    3.24144300   -3.88199900
 H                 -4.00995100    3.12856300   -3.12648400
 H                 -2.59225100    3.54225100   -2.14972800
 C                 -0.56447800   -1.42804100   -4.04712100
 H                 -1.09553600   -2.11079600   -4.72195700
 H                  0.05759900   -0.77134500   -4.66307800
 H                  0.09814200   -2.03909100   -3.42434700
 C                 -8.23994100    1.67692600    1.99917600
 H                 -7.98481500    2.33301000    2.83932800
 H                 -7.93199300    2.20168800    1.08731100
 H                 -9.32732200    1.55570300    1.97573900
 C                 -8.44251800   -3.37020800    2.30303800
 H                 -9.21417500   -3.32970100    3.08042400
 H                 -8.95504400   -3.54756400    1.34951200
 H                 -7.80779000   -4.23883600    2.50583200
 C                  1.73833000    1.11303800   -1.85234500
 H                  1.42855700    1.39727300   -2.86574700
 H                  2.67148400    1.64745300   -1.63907400
 H                  1.95861800    0.04072100   -1.86297900
 O                 -4.55825800    3.38580100    0.30996500
 H                 -3.90842400    4.08570000    0.44758500
 H                 -4.32306800    2.57214400   -0.75441600
   
     


