%chk=TS-RO.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                 2.54406600   11.25270400    2.23156700
 N                  2.25199900   12.89314300    0.92252100
 O                  3.25834300   10.32211300    0.87909100
 O                  0.75891000   11.09379000    2.52435500
 O                  3.55146600   12.32610200    3.26196800
 C                  3.46650600   13.06042200    0.07776500
 H                  4.31633400   13.18142600    0.75715700
 H                  3.37259200   13.99356300   -0.49475000
 C                  3.70973200   11.90696600   -0.85603100
 C                  3.59806100   10.59131000   -0.37889100
 C                  3.84334100    9.51539000   -1.25943700
 C                  4.20699200    9.78554500   -2.57489300
 H                  4.39822600    8.94885600   -3.24607500
 C                  4.32800700   11.09109100   -3.06630600
 C                  4.06497900   12.13750000   -2.18638600
 H                  4.13731500   13.16551700   -2.53849700
 C                  1.08158000   12.62007900    0.05990800
 H                  1.28220700   11.68938600   -0.47947900
 H                  0.99790100   13.41631300   -0.69311100
 C                 -0.21364800   12.48761400    0.80914800
 C                 -0.31641500   11.66843600    1.94955700
 C                 -1.60481800   11.43501100    2.48270800
 C                 -2.70744200   12.07808100    1.92570200
 H                 -3.68700100   11.88956700    2.36242600
 C                 -2.60763500   12.94615200    0.83760400
 C                 -1.34304900   13.12364100    0.28900200
 H                 -1.22062200   13.76756700   -0.58022300
 C                  2.00427100   14.13781300    1.69531500
 H                  1.13606000   13.94484800    2.33594100
 H                  1.72141300   14.93886600    0.99812600
 C                  3.16877900   14.57184800    2.53872800
 C                  3.85324800   13.62078600    3.30815900
 C                  4.88557700   14.04132200    4.17246800
 C                  5.20570000   15.39380500    4.23377800
 H                  6.00161000   15.71196500    4.90626300
 C                  4.54128900   16.35673300    3.46422900
 C                  3.52521000   15.91935500    2.61844100
 H                  2.98575300   16.64095200    2.00663400
 O                  3.07154700    9.84525400    3.38416000
 C                  3.21245200   10.05786200    5.15166800
 C                  2.65956600    8.95131800    4.38517400
 H                  4.28033000   10.11460900    5.30508300
 H                  2.62986400   10.95383400    5.29111800
 C                 -1.81097700   10.49902900    3.63743200
 H                 -1.32269600    9.53372600    3.47255600
 H                 -1.42570400   10.92819400    4.56620400
 H                 -2.87744800   10.31236000    3.79599600
 C                  5.59116200   13.01652700    5.01787100
 H                  4.90353000   12.56119900    5.74140700
 H                  5.98855500   12.20026100    4.40414600
 H                  6.41925000   13.46790300    5.57350500
 C                  4.91913000   17.81437000    3.55844300
 H                  4.77069700   18.20283200    4.57348400
 H                  5.97441500   17.97475400    3.30659600
 H                  4.31670800   18.42614700    2.87910200
 C                 -3.82684500   13.62979700    0.27247100
 H                 -4.53493400   12.90424000   -0.14670400
 H                 -4.36422300   14.19284700    1.04481200
 H                 -3.55591500   14.32941800   -0.52475900
 C                  3.70048400    8.10783300   -0.74846700
 H                  4.40619900    7.90413700    0.06561300
 H                  2.69752700    7.93521200   -0.34080900
 H                  3.87853300    7.37892500   -1.54547400
 C                  4.71224000   11.34438700   -4.50326900
 H                  5.64652700   10.83329300   -4.76466700
 H                  3.94396300   10.98108700   -5.19723100
 H                  4.85302200   12.41329200   -4.69402100
 H                  3.25690500    8.03680700    4.35655200
 C                  1.18862300    8.62869600    4.54406300
 H                  0.68925200    8.63122800    3.57312300
 H                  1.07366000    7.64976800    5.00271200
 O                  0.52934100    9.55216900    5.41941700
 H                  0.40344200   10.39190000    4.94525700
 O                  2.83662400    9.64915300    7.10591900
 C                  3.69185500    8.62066900    7.53483600
 H                  3.12757000    7.81889800    8.02301100
 H                  4.21578800    8.16633400    6.68023200
 Al                 1.01347500    9.66344700    7.46598100
 O                  1.51439400    9.81105200    9.43750000
 O                  0.82443300   11.46281300    7.25747500
 O                  0.93787900    7.84444800    7.45822600
 C                  0.76374000   10.12567700   10.55979300
 C                 -0.23848500   12.09212400    6.74152600
 C                 -0.00531800    6.98502400    7.08732400
 C                 -0.52555500    9.60199600   10.62852400
 C                  1.26576300   10.98230500   11.54296000
 C                 -1.54046400   11.77385900    7.17288600
 C                 -0.07162700   13.11007500    5.78360100
 C                 -1.35431600    7.35067000    6.95020300
 C                  0.37384800    5.64594700    6.83756900
 C                 -1.09022300    8.80383100    9.48589600
 C                 -1.30182800    9.88567900   11.75039000
 C                  0.45749600   11.22579000   12.65512300
 C                  2.60856100   11.65067200   11.41275400
 C                 -1.68318800   10.86136300    8.35206900
 C                 -2.64665700   12.38017300    6.58559700
 C                 -1.20387500   13.70396100    5.22211900
 C                  1.30774800   13.53729000    5.37398900
 C                 -1.82122000    8.76647800    7.17726400
 C                 -2.29270300    6.39281800    6.55616400
 C                 -0.58794600    4.72639600    6.43612200
 C                  1.82057300    5.26683800    6.99581700
 N                 -1.03344900    9.53345600    8.18115400
 H                 -0.54337700    7.86782400    9.36718100
 H                 -2.13788300    8.55849800    9.70176200
 C                 -0.81727100   10.67573600   12.79181100
 H                 -2.31164700    9.48512100   11.80235200
 H                  0.83600500   11.88795200   13.43107000
 H                  3.43274800   10.96260400   11.62403200
 H                  2.76443100   12.04409800   10.40242100
 H                  2.68052900   12.48445400   12.11625500
 H                 -1.20934000   11.34338700    9.20995500
 H                 -2.74170100   10.70966200    8.60399800
 C                 -2.50161000   13.34482600    5.58646800
 H                 -3.64303900   12.09629300    6.92188500
 H                 -1.06157100   14.47152300    4.46252200
 H                  1.98232500   13.58968300    6.23471500
 H                  1.75117700   12.83464400    4.66298000
 H                  1.28615800   14.51855500    4.88993600
 H                 -1.78320600    9.33267100    6.24285900
 H                 -2.87131200    8.75259600    7.50251200
 C                 -1.93502400    5.07627300    6.28258900
 H                 -3.33545600    6.69287900    6.46041700
 H                 -0.28091300    3.70005200    6.23820500
 H                  2.46268700    5.87615900    6.34796500
 H                  2.16717600    5.43472200    8.02266100
 H                  1.98259100    4.21300900    6.74837900
 C                 -1.64434900   10.93806400   14.02398800
 C                 -3.70595800   13.98117300    4.93826600
 C                 -2.95154300    4.06173800    5.82051700
 H                 -1.35273300   10.26528700   14.83999100
 H                 -1.51067300   11.96350600   14.38390000
 H                 -2.70948400   10.77802000   13.83024500
 H                 -4.21071500   14.67755000    5.61984400
 H                 -3.42374200   14.54149200    4.04114300
 H                 -4.44436400   13.22685000    4.64372700
 H                 -2.82559600    3.82707400    4.75591800
 H                 -2.85857100    3.11806100    6.37016800
 H                 -3.97277400    4.43233600    5.95693300
 C                  4.72205500    9.16368600    8.48828800
 C                  5.00731200    8.46419400    9.74108700
 O                  4.17440900    9.63510100    9.73498700
 H                  5.47154800    9.83898200    8.07910200
 H                  4.48883400    7.53317700    9.96089200
 H                  5.96293600    8.60673700   10.23901000
 H                  2.49195800    9.77233900    9.61938400
 

 






