%chk=TS-CC.chk
%nprocshared=12
%mem=20GB
#p opt=(ts,calcfc,noeigentest) iop(1/8=1) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone)

Dimer

0 1
 Al                 1.21419600   10.21825100    2.36141800
 N                  2.74726700   11.29481200    1.26022800
 O                  2.51121400    9.31084100    3.22476900
 O                  0.50406600    9.62647200    0.84180500
 O                  0.60411600   11.73981900    3.05568800
 C                  4.01435500   11.35032700    2.03849600
 H                  3.78798200   11.85466800    2.98337900
 H                  4.73703800   11.97631900    1.49616800
 C                  4.60319700    9.99781400    2.31787700
 C                  3.79226600    9.02912700    2.91885200
 C                  4.32359100    7.76854300    3.24513300
 C                  5.66578400    7.52208200    2.96430300
 H                  6.07949800    6.54891100    3.22504300
 C                  6.49669200    8.47504300    2.36698600
 C                  5.93893000    9.70964300    2.03909100
 H                  6.55491600   10.47276500    1.56617300
 C                  3.00417500   10.61178400   -0.03750300
 H                  3.33253100    9.59373100    0.19678800
 H                  3.83777900   11.11656100   -0.54649300
 C                  1.79771800   10.56844900   -0.93022300
 C                  0.59725400   10.05542700   -0.41806300
 C                 -0.53669900    9.97914000   -1.25267700
 C                 -0.43445200   10.41969200   -2.56913900
 H                 -1.31482100   10.36173500   -3.20837800
 C                  0.75267200   10.94257100   -3.09581500
 C                  1.85902500   11.01095900   -2.25252600
 H                  2.79688200   11.41814200   -2.62730500
 C                  2.28346000   12.68534200    1.00015300
 H                  1.35391800   12.61183000    0.42672900
 H                  3.02194400   13.19538800    0.36577000
 C                  2.04431000   13.46769400    2.25907200
 C                  1.18386500   12.92994100    3.22928100
 C                  0.91612200   13.66383200    4.40153500
 C                  1.52653500   14.90506600    4.57201200
 H                  1.32239700   15.46345000    5.48490900
 C                  2.39540300   15.45175100    3.62197300
 C                  2.64556700   14.70813100    2.46946400
 H                  3.32474600   15.09832500    1.71268100
 O                  0.37574300    9.56272400    5.45782600
 C                  0.80492000    7.46427900    6.62701500
 C                  0.82763800    8.99055100    6.69836300
 H                 -0.07687200    6.89923900    6.87455000
 H                  1.66517300    6.94316800    6.24268600
 C                 -1.82082000    9.42824500   -0.69633500
 H                 -1.69227200    8.39766700   -0.34527100
 H                 -2.16114100   10.01025700    0.16827500
 H                 -2.61282900    9.43763600   -1.45165000
 C                 -0.02251800   13.09397100    5.42937600
 H                 -1.05846900   13.10352100    5.06647300
 H                  0.21803500   12.04827800    5.64513400
 H                  0.01278300   13.67003600    6.35984100
 C                  3.02109200   16.80925800    3.82910000
 H                  2.36116500   17.61293700    3.47746500
 H                  3.22425200   16.99837200    4.88884900
 H                  3.96573400   16.90122800    3.28269100
 C                  0.82058000   11.41327800   -4.52794200
 H                  0.66791400   10.58583300   -5.23183700
 H                  0.04900200   12.16256100   -4.74190200
 H                  1.79333500   11.86338900   -4.75080300
 C                  3.46803600    6.73958800    3.93063900
 H                  3.37856400    6.98793200    4.99404800
 H                  2.45511500    6.71943300    3.51779900
 H                  3.91080300    5.74215200    3.84384200
 C                  7.95361600    8.17785500    2.11368400
 H                  8.53279400    8.21420500    3.04523200
 H                  8.09118100    7.17907900    1.68405000
 H                  8.39388100    8.90453900    1.42291200
 H                  0.13084400    9.33597900    7.46492800
 C                  2.20865500    9.58690000    6.93564900
 H                  2.08221300   10.67571800    7.03943500
 H                  2.62339400    9.19066300    7.86265100
 O                  3.09574400    9.26139400    5.90421600
 H                  2.70638900    9.48893800    5.03853300
 O                  1.45477900    7.16293500    8.43527300
 C                  0.44069000    7.33149600    9.39910800
 H                  0.89624800    7.59104000   10.36404300
 H                 -0.19723000    8.17933400    9.12141700
 Al                 2.66152700    5.72068100    8.36589500
 O                  2.59124900    5.53271100   10.30039600
 O                  1.43571700    4.72508400    7.55586700
 O                  3.94134200    6.74644800    7.71229600
 C                  3.47419100    4.99931200   11.25209300
 C                  1.34361600    3.44713000    7.16560600
 C                  5.11926600    6.49311400    7.11827600
 C                  4.62178000    4.33968500   10.82846100
 C                  3.15600200    5.16581300   12.60309800
 C                  2.21276500    2.46564900    7.65548800
 C                  0.34547900    3.09597400    6.23611500
 C                  5.46914400    5.19341400    6.71681200
 C                  6.04719400    7.53781400    6.94634800
 C                  5.06209300    4.25755300    9.38904500
 C                  5.46586700    3.81158700   11.80906500
 C                  4.03282200    4.62753800   13.54099600
 C                  1.91278100    5.89844900   13.03329700
 C                  3.24768200    2.82460100    8.68432100
 C                  2.09165100    1.14713000    7.21238100
 C                  0.24605900    1.76909800    5.82885000
 C                 -0.58231800    4.15735400    5.71385500
 C                  4.55230600    4.04079600    7.01886700
 C                  6.67959400    4.96317800    6.06505600
 C                  7.24073200    7.27110700    6.27624200
 C                  5.75595900    8.90800100    7.48963500
 N                  3.97046900    4.09735100    8.39790700
 H                  5.60975700    5.17083000    9.14505800
 H                  5.76736000    3.42455200    9.27477000
 C                  5.19177600    3.94322500   13.16674900
 H                  6.36471500    3.28854100   11.49157900
 H                  3.80338300    4.75213800   14.59682300
 H                  1.79327300    6.84746700   12.49852400
 H                  1.01263400    5.29763600   12.85937700
 H                  1.95538300    6.11876200   14.10278500
 H                  2.77729600    2.93361700    9.66753400
 H                  3.98817100    2.01874700    8.76750900
 C                  1.10881200    0.77272900    6.30104700
 H                  2.78476000    0.39973700    7.59468200
 H                 -0.52795100    1.50083700    5.11115500
 H                 -1.12523400    4.64513300    6.53267500
 H                 -0.03590400    4.94641500    5.18598800
 H                 -1.31749800    3.73163900    5.02376700
 H                  3.71341800    4.01987400    6.31532900
 H                  5.09176700    3.09221000    6.90548600
 C                  7.57369100    5.99927700    5.80400900
 H                  6.92894000    3.94600600    5.76749100
 H                  7.94632000    8.08817000    6.13246500
 H                  4.98940800    9.40164300    6.88496900
 H                  5.37552500    8.84987400    8.51590300
 H                  6.66101700    9.52430200    7.49138800
 C                  6.11578000    3.37316700   14.21137500
 C                  0.97614200   -0.65189500    5.82332400
 C                  8.85423500    5.75234400    5.04715100
 H                  6.47820700    4.15734700   14.88562100
 H                  5.60015300    2.62888500   14.82891500
 H                  6.98458100    2.89079800   13.75423100
 H                 -0.02750600   -1.04857600    6.01696800
 H                  1.14884100   -0.73030900    4.74312000
 H                  1.69654900   -1.30727900    6.32321800
 H                  8.68650000    5.77806500    3.96286000
 H                  9.60764700    6.51227000    5.27931000
 H                  9.27819100    4.77069400    5.28553200
 C                 -0.46099100    6.13469800    9.57535500
 C                 -1.02163300    5.84743300   10.89298600
 O                  0.07358200    5.05878100   10.38683300
 H                 -0.97612800    5.76836300    8.69170700
 H                 -0.77153300    6.49360600   11.73145700
 H                 -1.95348400    5.29578700   10.97481600
 H                  1.63068500    5.37362200   10.56529600
 C                  0.14834100    8.67700300    4.47019400
 O                 -0.06913200    9.14905700    3.32441400
 O                  0.13930400    7.47095100    4.79132800
 

 






