%nprocshared=24
%mem=122GB
%chk=ReacAD_k2_Al.chk
#p opt freq wb97xd/6-311g(d,p) scrf=(smd,solvent=toluene)

ReacAD with AlMe catalyst

-1 1
 H                  7.83707800    1.34316600    0.16650300
 H                  5.40662500    1.64375900    0.15673800
 H                  3.58904000    1.26071000    1.51005300
 C                  7.19304800    0.47716000    0.06338600
 C                  5.81446100    0.64265400    0.05739300
 C                  3.02086000    0.38475500    1.21457400
 H                  3.64456800    1.55241600   -1.33971600
 C                  3.52579563   -0.69418298    2.26958098
 C                  3.06942400    0.63513100   -1.25475500
 C                  7.74366800   -0.79259900   -0.06305700
 C                  4.96815700   -0.46037100   -0.07479200
 C                  3.45018100   -0.29225700   -0.09097300
 H                  8.81989100   -0.92307000   -0.05893500
 O                  1.66828900    0.83659700   -1.46475700
 H                  3.02427003   -1.62350841    2.09716778
 C                  2.41425800    0.09825000   -2.44318800
 H                  2.52554700    0.61385000   -3.39152400
 C                  6.90595700   -1.89278200   -0.19349900
 C                  5.52586100   -1.72948500   -0.19943300
 O                  2.86053300   -1.54684600   -0.22704400
 H                  1.87788000   -1.45454700   -0.21075100
 H                  2.19801800   -0.96335800   -2.48296700
 H                  7.32795700   -2.88662400   -0.29275100
 H                  4.86829300   -2.58216500   -0.30146800
 H                  3.31148638   -0.35168800    3.26037295
 O                  1.60802600    0.58362000    1.39490500
 Br                 5.40967208   -0.94172004    2.07506892
 H                  0.18321000    5.52882800    2.48544000
 H                  0.00545200   -2.90047200    1.91042800
 H                  1.34685000    4.53062600    1.59104000
 C                  0.31134900    4.59110200    1.93956100
 H                  1.26798300   -3.59693300    0.89423700
 C                  0.19692000   -3.63061800    1.11929400
 H                  0.16571300    3.75915400    2.63501100
 H                 -1.63619700    6.34723800    1.18749800
 H                 -0.03573400   -4.62427100    1.50743800
 C                 -0.65153900    4.49648000    0.79180300
 C                 -1.60098100    5.47595000    0.53711600
 C                 -0.63334500   -3.31504600   -0.09060300
 O                  0.27107800   -1.12045900   -0.13602300
 H                 -1.58878600   -5.22275600   -0.18176900
 H                 -3.07369100    7.39664700   -1.05440700
 C                 -1.51649400   -4.23998600   -0.64056100
 H                 -1.63855100   -0.46017600    4.38877700
 C                 -0.56041600   -2.04070500   -0.66126900
 O                  0.29096100    2.41101000    0.18768500
 C                 -0.60823900    3.36150800   -0.03904500
 C                 -2.52329800    5.37688400   -0.50894000
 C                 -3.54564000    6.46089500   -0.73698800
 Al                -0.03757300    0.65189300    0.22423900
 H                 -4.10925500    6.67458600    0.17638400
 C                 -1.39801400   -1.30501500    3.73493900
 H                 -0.35965800   -1.16533200    3.42145300
 C                 -2.32280900   -3.94389500   -1.73612800
 C                 -1.36790500   -1.71641900   -1.75438000
 H                 -1.46854800   -2.22292000    4.32343900
 H                 -0.34628000   -0.12811400   -2.76202500
 H                 -3.21627000   -5.90830100   -1.77186500
 C                 -1.51454900    3.25131400   -1.09926000
 O                 -1.18436100    0.51569300    1.59734300
 C                 -2.46391000    4.24849000   -1.31641600
 H                 -4.26280300    6.17373800   -1.50977600
 C                 -2.23179400   -2.66617100   -2.28113700
 C                 -3.30559500   -4.94692500   -2.28302400
 C                 -2.31353000   -1.35169200    2.54452600
 C                 -1.31729800   -0.31968800   -2.29708500
 H                 -3.14881400   -5.12269600   -3.35178400
 C                 -2.15980900   -0.39640700    1.52762700
 N                 -1.51109200    0.74318600   -1.26935800
 H                 -3.38262000   -3.08982300    3.17534300
 C                 -3.28846900   -2.33134900    2.40113200
 H                 -3.17127500    4.13463400   -2.13453000
 C                 -1.41059800    2.05093800   -1.99148400
 H                 -2.87100400   -2.39264400   -3.11737600
 H                 -2.08317400   -0.19442800   -3.07253900
 H                 -4.33598700   -4.59863400   -2.15693500
 C                 -3.01525000   -0.42273700    0.41816400
 H                 -2.18983000    2.08158500   -2.76290600
 C                 -4.13323700   -2.38861900    1.29193300
 C                 -2.86520300    0.64534400   -0.63268100
 H                 -4.61619300   -4.43451200    0.81845100
 C                 -3.98557200   -1.41244900    0.31472200
 H                 -0.43825100    2.04813400   -2.49182100
 C                 -5.12157900   -3.51333800    1.12976600
 H                 -3.04605900    1.61792900   -0.17037200
 H                 -3.60838300    0.50822200   -1.42791400
 H                 -5.64716200   -3.72748500    2.06495200
 H                 -4.62132200   -1.43667300   -0.56666400
 H                 -5.87198000   -3.27738700    0.37119800

