%chk=Carb-tBu-2Al.chk
%nprocshared=16
%mem=200GB
#p opt=(modredundant,noeigentest) iop(1/8=1) wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone)

IC

0 1
 Al                 1.81276800   10.60341600   -1.75175700
 N                  2.08438400   12.34412400   -0.74373400
 O                  3.67613700   10.18391700   -1.42579300
 O                  0.68079800    9.90686600   -0.61149900
 O                  1.52789000   11.37064800   -3.28825700
 C                  3.42495800   12.94871800   -0.99687200
 H                  3.54309900   13.04972700   -2.07902300
 H                  3.43595100   13.95493200   -0.56813800
 C                  4.56246900   12.15183400   -0.42332600
 C                  4.68499400   10.79505600   -0.65957500
 C                  5.72036200   10.01420300   -0.16051200
 C                  6.68231100   10.66857800    0.60200800
 H                  7.50642700   10.08719800    1.00397200
 C                  6.61253500   12.03546000    0.87344700
 C                  5.54068700   12.75878200    0.36036900
 H                  5.45446000   13.82029100    0.56850100
 C                  1.90030200   12.11222000    0.72430400
 H                  2.66287200   11.39648600    1.04270800
 H                  2.09389700   13.05432200    1.24712000
 C                  0.53373600   11.59438300    1.07592800
 C                  0.00422300   10.49149400    0.39849000
 C                 -1.24971400    9.97933300    0.76726100
 C                 -1.94253000   10.59807500    1.80199400
 H                 -2.91325000   10.19880200    2.08557800
 C                 -1.44203300   11.71076000    2.48137800
 C                 -0.19796600   12.19614100    2.09821400
 H                  0.22264900   13.06183000    2.60222700
 C                  1.03898800   13.31035200   -1.20705100
 H                  0.07136700   12.87275800   -0.95497300
 H                  1.14291900   14.22538900   -0.61503400
 C                  1.07805000   13.63991700   -2.67391000
 C                  1.27472400   12.64499400   -3.63395300
 C                  1.20898200   12.96096200   -5.00059700
 C                  0.91103600   14.26585400   -5.36740000
 H                  0.83318000   14.50182800   -6.42572100
 C                  0.70397900   15.27919900   -4.42723900
 C                  0.80426400   14.94598000   -3.08333500
 H                  0.64974200   15.70979200   -2.32580400
 O                  1.99979300    8.86396200   -2.64750200
 C                  1.94346100    8.54122100   -4.06701600
 C                  1.19392200    7.73487000   -3.10807900
 H                  2.89035600    8.17977300   -4.44682200
 H                  1.40138000    9.27076800   -4.65711100
 C                 -1.82129300    8.79612900    0.04025000
 C                  1.42776800   11.87730700   -6.01435900
 C                  0.39714300   16.68580600   -4.87125000
 C                 -2.23966800   12.36501400    3.57922000
 C                  5.78489100    8.53713700   -0.43486800
 C                  7.67586800   12.69947700    1.70552900
 H                  1.62080700    6.79910800   -2.77050300
 C                 -0.30586800    7.89174900   -3.03179300
 H                 -0.56662800    8.89003700   -2.68398000
 H                 -0.74308700    7.14568000   -2.36951900
 O                 -0.88557600    7.78032500   -4.31891800
 C                 -1.00666000    6.54292900   -5.02343200
 O                 -1.60492300    6.82220100   -6.09274000
 O                 -0.55529700    5.53396500   -4.53780200
 Al                -1.75070700    8.87022000   -5.74689000
 N                 -2.61047200    9.90372800   -7.35475500
 O                 -1.46253800   10.34495000   -4.73864200
 O                 -3.42293800    8.49305100   -5.07424700
 O                 -0.15061900    8.93265200   -6.67472400
 C                 -1.98165300   11.25620000   -7.42356300
 C                 -4.08493100   10.06855100   -7.21986200
 C                 -2.33818700    9.15311000   -8.60693900
 C                 -1.93278300   11.56597900   -4.91425600
 C                 -4.41386700    8.04793000   -5.83204300
 C                  0.10686900    8.82606800   -7.96530600
 H                 -0.91457100   11.10597100   -7.58770400
 H                 -2.38289500   11.77666400   -8.30178000
 C                 -2.20064800   12.09421700   -6.19007000
 H                 -4.24736600   10.74321100   -6.37675500
 H                 -4.46622700   10.55956400   -8.12355100
 C                 -4.80186900    8.77714200   -6.96660600
 H                 -2.81184000    8.17283100   -8.49309400
 H                 -2.84983100    9.65974300   -9.43571700
 C                 -0.88112700    8.98342700   -8.95482100
 C                 -2.16854300   12.37242300   -3.78032200
 C                 -5.10134600    6.85880400   -5.51525900
 C                  1.43711100    8.58008400   -8.38291000
 C                 -2.62816900   13.41670000   -6.31596500
 C                 -5.83803200    8.32509700   -7.77939500
 C                 -0.53298100    8.92929900  -10.30607900
 C                 -2.57642000   13.68701300   -3.94874400
 C                 -1.97013600   11.76607900   -2.42197700
 C                 -6.14035600    6.44319700   -6.34120000
 C                 -4.68033400    6.06956000   -4.30801000
 C                  1.73940400    8.52162500   -9.73563700
 C                  2.49318400    8.36948900   -7.33787800
 C                 -2.80309500   14.24236400   -5.21128400
 H                 -2.81927500   13.81011200   -7.31190500
 C                 -6.52749700    7.15357200   -7.48257800
 H                 -6.11202600    8.90458300   -8.65807400
 C                  0.76996900    8.69989500  -10.72675900
 H                 -1.31524100    9.06931400  -11.04890200
 H                 -2.72669100   14.30299800   -3.06459700
 H                 -6.66416200    5.52183000   -6.09390300
 H                  2.76949000    8.33073000  -10.02962500
 C                 -3.25773400   15.67249800   -5.35544600
 C                 -7.65027600    6.65583200   -8.35763500
 C                  1.13592000    8.64605200  -12.18834500
 H                  3.92557000    9.29572600   -1.72287600
 C                  4.53194067    7.80953590    0.08696731
 H                  3.94656494    8.48474184    0.67546727
 H                  3.95041120    7.46203839   -0.74126512
 H                  4.82828985    6.97628662    0.68927355
 C                  7.00971459    7.91669318    0.26259644
 H                  7.90175141    8.37977064   -0.10445886
 H                  6.93564235    8.07230916    1.31862530
 H                  7.04276345    6.86691230    0.05822456
 C                  5.92156731    8.23977606   -1.93969226
 H                  5.11843996    7.60562733   -2.25232917
 H                  5.88624806    9.15721786   -2.48919485
 H                  6.85497734    7.74987514   -2.12311203
 C                  7.81416028   12.00929428    3.07524542
 H                  8.34049683   11.08517506    2.95745956
 H                  8.35656807   12.64616206    3.74239848
 H                  6.84150204   11.81700338    3.47756389
 C                  9.04632563   12.61369493    1.00832938
 H                  9.73732632   13.26736953    1.49835752
 H                  9.40957461   11.60847778    1.05821575
 H                  8.94427664   12.90563571   -0.01600288
 C                  7.35326677   14.18615076    1.94496495
 H                  7.28086161   14.69136075    1.00452869
 H                  6.42313199   14.26966011    2.46724407
 H                  8.13166185   14.63037965    2.52948340
 C                  0.41594695   10.73138730   -5.82811667
 H                 -0.31881680   10.77462070   -6.60474599
 H                  0.92776171    9.79281717   -5.87319172
 H                 -0.06412229   10.83053343   -4.87701017
 C                  2.83285192   11.26484638   -5.86525783
 H                  3.26140745   11.11531429   -6.83421619
 H                  3.45296979   11.92840256   -5.29953084
 H                  2.76043771   10.32528162   -5.35843021
 C                  1.29229825   12.42788541   -7.44618000
 H                  1.45092097   11.63681421   -8.14899234
 H                  0.31135668   12.83343030   -7.58103904
 H                  2.02049210   13.19595632   -7.60334485
 C                  1.65566023   17.38457155   -5.41848037
 H                  1.88672528   16.99521667   -6.38797081
 H                  1.47655569   18.43703424   -5.49020092
 H                  2.47812371   17.20696945   -4.75748768
 C                 -0.65528479   16.69386804   -5.99549675
 H                 -0.82923341   15.69196411   -6.32840872
 H                 -1.56886410   17.11056599   -5.62585413
 H                 -0.29898882   17.28467561   -6.81335957
 C                 -0.14097418   17.53614992   -3.70551198
 H                  0.64622902   17.71880493   -3.00419303
 H                 -0.50589322   18.46851862   -4.08290131
 H                 -0.93714483   17.01194930   -3.21948111
 C                 -2.22980581    9.17296349   -1.39596483
 H                 -1.41494212    9.66970886   -1.87984624
 H                 -2.48049560    8.28620853   -1.93976651
 H                 -3.07781646    9.82479957   -1.36617084
 C                 -0.78956588    7.65802240   -0.06861932
 H                 -0.32893411    7.50181684    0.88443797
 H                 -1.28099551    6.75958304   -0.37878642
 H                 -0.04191895    7.92190530   -0.78715246
 C                 -3.07083090    8.26118239    0.76418864
 H                 -2.83333033    8.06684728    1.78923856
 H                 -3.85292306    8.98948199    0.71116451
 H                 -3.39442440    7.35553434    0.29515893
 C                 -3.50341888   13.04289302    3.01795915
 H                 -3.22527680   13.74115433    2.25640276
 H                 -4.15144106   12.30025030    2.60148702
 H                 -4.01159910   13.55826813    3.80602093
 C                 -2.70265834   11.33265660    4.62395831
 H                 -2.98768719   11.83816911    5.52291085
 H                 -3.53987012   10.78785407    4.24033526
 H                 -1.90210563   10.65465961    4.83451814
 C                 -1.41211418   13.44101302    4.30653066
 H                 -0.50308753   13.00779779    4.66832497
 H                 -1.18302690   14.23485155    3.62664875
 H                 -1.97523969   13.82799911    5.12995729
 C                  2.71179460    9.64377359   -6.50121309
 H                  2.47461392   10.50358648   -7.09228595
 H                  2.07822490    9.61762691   -5.63935127
 H                  3.73443673    9.69548657   -6.19068315
 C                  3.83680620    7.97611210   -7.97938716
 H                  3.70240770    7.10127735   -8.58063687
 H                  4.18818842    8.77965370   -8.59237283
 H                  4.55337778    7.77408504   -7.21087546
 C                  2.07216378    7.25618728   -6.36068751
 H                  2.92289877    6.93710692   -5.79558777
 H                  1.32208413    7.63026019   -5.69559355
 H                  1.67898153    6.42766721   -6.91192449
 C                 -0.09787265    8.88152145  -13.07936118
 H                 -0.83767061    8.13795682  -12.86791231
 H                 -0.50117188    9.85250381  -12.88075859
 H                  0.18797937    8.81770903  -14.10849508
 C                  1.73637676    7.27996033  -12.56893039
 H                  1.74942278    7.18040394  -13.63420891
 H                  2.73552235    7.21207482  -12.19210198
 H                  1.14138542    6.49823504  -12.14491285
 C                  2.18371070    9.71621782  -12.54678572
 H                  1.83118105   10.67809288  -12.23788571
 H                  3.10376605    9.49610484  -12.04683729
 H                  2.34419512    9.71801219  -13.60468058
 C                 -3.01015669   10.66148351   -2.15773131
 H                 -2.64094589    9.72799635   -2.52811639
 H                 -3.18727844   10.58272947   -1.10543588
 H                 -3.92485724   10.90624638   -2.65604250
 C                 -0.58885815   11.09250158   -2.32215234
 H                 -0.08833644   11.16369685   -3.26518428
 H                 -0.00604650   11.58351555   -1.57106256
 H                 -0.71247291   10.06228740   -2.06085149
 C                 -2.10178119   12.82282177   -1.30951835
 H                 -3.13098250   13.09096492   -1.19228393
 H                 -1.73099519   12.42068018   -0.38989892
 H                 -1.53483357   13.69105030   -1.57343048
 C                 -4.76407563   15.81986655   -5.07116196
 H                 -5.07771148   16.81317586   -5.31584373
 H                 -5.30964048   15.11699815   -5.66549772
 H                 -4.95148846   15.63181802   -4.03462243
 C                 -2.51703529   16.59547263   -4.37001044
 H                 -1.56829368   16.16632431   -4.12379697
 H                 -2.36847314   17.55389209   -4.82196334
 H                 -3.09969800   16.70748879   -3.47958551
 C                 -3.00431716   16.19975737   -6.78000820
 H                 -3.82220556   15.92491561   -7.41279613
 H                 -2.91513890   17.26574529   -6.75516884
 H                 -2.09953170   15.77495358   -7.16185243
 C                 -5.63202556    4.88442161   -4.06036069
 H                 -6.62971864    5.24902804   -3.93163364
 H                 -5.60036854    4.22034627   -4.89875306
 H                 -5.32722942    4.36045055   -3.17862737
 C                 -4.65828471    6.94987074   -3.04461504
 H                 -3.67877049    6.93178468   -2.61435375
 H                 -4.91453310    7.95532143   -3.30596860
 H                 -5.36623063    6.57415031   -2.33570973
 C                 -3.25434354    5.51524712   -4.48376109
 H                 -2.98401717    5.54786322   -5.51853635
 H                 -2.56833052    6.10945017   -3.91700817
 H                 -3.21989779    4.50328862   -4.13785144
 C                 -8.96644690    6.52244450   -7.56928105
 H                 -9.78640805    6.45317787   -8.25321514
 H                 -8.93169614    5.64100540   -6.96367598
 H                 -9.09571847    7.38047198   -6.94319982
 C                 -7.33341454    5.26920166   -8.94793588
 H                 -7.32352919    4.54144773   -8.16360400
 H                 -8.08146676    5.00831986   -9.66714278
 H                 -6.37509075    5.29439986   -9.42320481
 C                 -7.90453415    7.61793742   -9.53292473
 H                 -8.12212928    8.59454680   -9.15373284
 H                 -7.03343752    7.66190315  -10.15272928
 H                 -8.73469548    7.26583786  -10.10890915
 
 B 55 54 F
 

   
     


