%chk=LO-ts1a-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

LO-ts1a-trans-solv

-1 1
 N                 -0.29681800    0.05644000   -0.59069000
 O                  1.54374600   -0.74041700    1.38381000
 O                 -0.78670200    1.37151900    1.83853400
 O                 -1.46364000   -1.65722500    1.29916600
 C                  2.42848200   -0.80123100    0.38374400
 C                  3.81578600   -0.81818700    0.69122300
 C                  4.73806300   -0.85374900   -0.35731500
 C                  4.35241200   -0.86811900   -1.70866600
 C                  2.98378900   -0.86056000   -1.98919500
 C                  2.02242900   -0.84440600   -0.96907200
 H                  5.34592900   -0.92612800    2.20746400
 H                  5.80116500   -0.86500300   -0.10964500
 H                  6.06411400   -0.03097100   -2.75249500
 H                  2.64539000   -0.87827000   -3.02696700
 H                 -1.52918100    3.28146700    3.73606000
 C                 -2.12216200   -2.16317000    0.25802200
 C                 -2.26608300   -1.45699800   -0.95760500
 C                 -2.94499400   -2.04796300   -2.03191100
 C                 -3.51297100   -3.32159800   -1.93100800
 C                 -3.36552000   -4.00701300   -0.71191100
 C                 -2.68318300   -3.46239100    0.37752700
 C                  0.21268000    1.44179300   -0.84721400
 H                 -3.03186100   -1.49159500   -2.96726500
 H                 -3.95511800   -4.97812700   -3.26351300
 H                 -3.79089200   -5.00757600   -0.61169700
 H                 -1.43624200   -4.37627200    1.88017300
 C                 -1.10144600    2.41157000    1.06890600
 C                 -0.66919400    2.51540300   -0.27263000
 C                 -1.05233300    3.61958400   -1.04549100
 C                 -1.84301500    4.64634400   -0.52027000
 C                 -2.26128100    4.52837500    0.81696500
 C                 -1.91372500    3.43873000    1.61734100
 C                  0.56105700   -0.93729600   -1.30917700
 H                 -0.71973500    3.67357700   -2.08377800
 H                 -2.00427900    5.68843600   -2.41180600
 H                 -2.88955900    5.31108800    1.24686900
 C                 -1.71066000   -0.06429800   -1.07429700
 H                 -2.30229600    0.64227100   -0.48003000
 H                 -1.75585200    0.27464500   -2.12247300
 H                  0.41794000   -0.80712500   -2.39461800
 H                  1.21823400    1.48523100   -0.41076800
 H                  0.32484000    1.58413300   -1.93458300
 H                  0.16872000   -1.92792200   -1.04937900
 C                 -2.22919100    5.84980800   -1.35028900
 H                 -3.30226600    6.07109700   -1.26461400
 H                 -1.68710100    6.75319800   -1.03183800
 C                  4.26071700   -0.79352700    2.13031000
 H                  3.99901400    0.15380500    2.61758300
 H                  3.77172000   -1.57738200    2.72022400
 C                  5.38686200   -0.89549500   -2.81099000
 H                  6.01274500   -1.79832000   -2.75590000
 H                  4.91219300   -0.88048900   -3.79983600
 C                 -2.50188500   -4.20786900    1.67298000
 H                 -2.87864100   -3.62878200    2.52392400
 H                 -3.01220400   -5.17827200    1.64706900
 C                 -4.27101400   -3.94099100   -3.08349700
 H                 -5.35477100   -3.96278100   -2.89198500
 H                 -4.11258800   -3.37694600   -4.01111400
 C                 -2.38054100    3.30223900    3.04282500
 H                 -3.04273100    4.12987200    3.32384700
 H                 -2.91134000    2.35255000    3.18917400
 Al                -0.22951400   -0.33858300    1.53912000
 O                 -0.27464700   -0.67745200    3.40687200
 C                  0.69951300   -1.34971000    4.24047400
 C                  0.62143200    0.01749000    4.76369500
 H                  1.61453100   -1.58961400    3.69908800
 C                  0.15681600   -2.51001000    5.04010500
 C                 -0.39663600    0.34368900    5.82224900
 C                  1.47396900    1.12716900    4.23473700
 H                  1.00309000   -2.85701900    5.64549500
 C                 -1.02318700   -2.19554200    6.00419500
 H                 -0.12807000   -3.31252100    4.34712300
 H                  0.04192800    1.12715800    6.45163700
 H                 -1.25839600    0.79025900    5.30929100
 C                 -0.79638700   -0.84160600    6.71679600
 H                  2.02820300    0.80673700    3.35110300
 H                  2.18176300    1.40325500    5.02277800
 H                  0.84440400    1.98691900    3.97361900
 C                 -2.40971800   -2.40080500    5.39800600
 H                 -0.94925700   -2.95740400    6.79212600
 H                  0.03475300   -0.98583300    7.41775900
 H                 -1.69159000   -0.57617400    7.29731400
 C                 -3.04083000   -3.57103800    5.59423600
 C                 -3.06096200   -1.30759200    4.59191900
 H                 -4.02343900   -3.76825700    5.16547800
 H                 -2.58676000   -4.37319700    6.17645300
 H                 -3.17693800   -0.39461900    5.19352500
 H                 -2.44013600   -1.04726900    3.73053000
 H                 -4.05450200   -1.61678500    4.24544200
 Br                 2.80512900   -0.72540800    6.81558000
   
C,H,O,N 0
6-311G**
****
Al     0 
S   2   1.00
      0.9615000             -0.5021546        
      0.1819000              1.2342547        
S   1   1.00
      0.0657000              1.0000000        
P   2   1.00
      1.9280000             -0.0712584        
      0.2013000              1.0162966        
P   1   1.00
      0.0580000              1.0000000        
****
Br     0 
S   2   1.00
      1.1590000             -3.0378769        
      0.7107000              3.3703735        
S   1   1.00
      0.1905000              1.0000000        
P   2   1.00
      2.6910000             -0.1189800        
      0.4446000              1.0424471        
P   1   1.00
      0.1377000              1.0000000    
****

AL     0
AL-ECP     2     10
d   potential
  5
1    304.7291926            -10.0000000        
2     61.5299768            -63.8079837        
2     13.9259006            -22.8972174        
2      4.1463626             -8.0063232        
2      1.3715443             -0.8829345        
s-d potential
  5
0    467.8437756              3.0000000        
1     79.3992216             50.9705682        
2     25.4035967            143.8716460        
2      6.9954696             48.0055753        
2      1.7860129             14.0114180        
p-d potential
  6
0    776.2717190              5.0000000        
1    118.4992254             93.0595424        
2     34.4107276            266.7686329        
2      8.7859563             70.0725805        
2      2.3406228             17.2290839        
2      0.7398386              0.7105331        
BR     0
BR-ECP     3     28
f-ul potential
  4
1    213.6143969            -28.0000000        
2     41.0585380           -134.9268852        
2      8.7086530            -41.9271913        
2      2.6074661             -5.9336420        
s-ul potential
  4
0     54.1980682              3.0000000        
1     32.9053558             27.3430642        
2     13.6744890            118.8028847        
2      3.0341152             43.4354876        
p-ul potential
  5
0     54.2563340              5.0000000        
1     26.0095593             25.0504252        
2     28.2012995             92.6157463        
2      9.4341061             95.8249016        
2      2.5321764             26.2684983        
d-ul potential
  5
0     87.6328721              3.0000000        
1     61.7373377             22.5533557        
2     32.4385104            178.1241988        
2      8.7537199             76.9924162        
2      1.6633189              9.4818270   


