%chk=LO-ts2b1-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

LO-ts2b1-trans-solv

-1 1
 N                  1.65876900   11.96592300   -0.26835900
 O                  3.54685700    9.98188600   -0.04295300
 O                  1.08314200    9.34448600   -1.33327400
 O                  1.97664900   11.48199900   -3.03239000
 C                  2.76322900   12.78919600    0.31810600
 H                  3.31858800   13.21113800   -0.52674100
 H                  2.31330600   13.63376900    0.86769600
 C                  3.67978600   12.02353500    1.23910300
 C                  4.03530500   10.67453400    0.97599200
 C                  4.92097800   10.02231600    1.88292500
 C                  5.42548900   10.71857300    2.98099200
 H                  6.10424800   10.19754800    3.66001200
 C                  5.08557100   12.05593900    3.24681600
 C                  4.20062200   12.67902200    2.36336800
 H                  3.90012400   13.71273400    2.54873600
 C                  0.91130800   11.26445600    0.82583700
 H                  1.63243800   10.61944800    1.33322000
 H                  0.56989300   12.02002800    1.55192100
 C                 -0.25589800   10.45357900    0.33700700
 C                 -0.07706600    9.50170700   -0.69942900
 C                 -1.18677000    8.69133900   -1.07106000
 C                 -2.41160000    8.86205700   -0.42231500
 H                 -3.25087100    8.23362900   -0.72825200
 C                 -2.60572600    9.81388400    0.59193000
 C                 -1.50787900   10.60142800    0.94844800
 H                 -1.61746000   11.35279200    1.73302900
 C                  0.70347900   12.86037500   -1.00283400
 H                 -0.09103000   12.20718900   -1.38003500
 H                  0.25465100   13.56134700   -0.27959200
 C                  1.35416100   13.59560000   -2.13193800
 C                  1.98564300   12.80880100   -3.12453700
 C                  2.63797000   13.46931000   -4.19952500
 C                  2.59936900   14.86536400   -4.26223700
 H                  3.10650300   15.36082100   -5.09353500
 C                  1.96074500   15.65388700   -3.29031000
 C                  1.35402800   14.99125800   -2.21682700
 H                  0.86748400   15.56923400   -1.42815200
 Al                 2.53962500   10.47761800   -1.54723800
 C                  5.08440400   10.62656900   -2.56448000
 O                  4.50249400   11.54754300   -2.02437500
 O                  6.11226700   10.22293800   -3.00617100
 O                  3.70587300    9.44265400   -2.72817100
 C                  3.90768100    8.04088700   -3.02499900
 C                  2.47042600    7.51938200   -3.25723100
 C                  4.72879700    7.88376700   -4.32219500
 C                  1.80623000    8.08374300   -4.49926200
 C                  4.04662300    8.51604000   -5.54191400
 H                  5.71900200    8.31606800   -4.16937200
 H                  4.85569600    6.80575900   -4.49079600
 C                  2.65756600    7.88758500   -5.76930700
 H                  0.81988200    7.62606100   -4.62773900
 H                  1.65644500    9.15306900   -4.30003400
 Cl                 2.47176900    5.60010200   -3.39785400
 C                 -3.94446900    9.96081400    1.27879600
 H                 -4.76885400   10.00153500    0.55272500
 H                 -4.15153200    9.11595300    1.95392500
 H                 -3.98269800   10.87807100    1.87976000
 C                 -1.02198600    7.67834100   -2.17230700
 H                 -0.71625400    8.16674300   -3.10524400
 H                 -0.24083600    6.94433200   -1.93679100
 H                 -1.95910600    7.13783600   -2.35208600
 C                  5.28674300    8.58526200    1.62369500
 H                  4.38773900    7.96145100    1.53546700
 H                  5.82151400    8.48157400    0.67138000
 H                  5.91908700    8.18803400    2.42740300
 C                  3.41045000   12.65376900   -5.20107500
 H                  4.42782300   12.45467200   -4.83503200
 H                  2.93442500   11.68231800   -5.34379900
 H                  3.49104400   13.16920000   -6.16674400
 C                  1.92392100   17.16080600   -3.41032400
 H                  2.89798500   17.56469900   -3.71978300
 H                  1.18498500   17.49396800   -4.15604500
 H                  1.65679300   17.62812400   -2.45386300
 C                  5.66730000   12.78832300    4.43446700
 H                  6.72864500   13.03820100    4.27988400
 H                  5.13361200   13.72914300    4.62019400
 H                  5.60983300   12.18435600    5.35146800
 H                  3.95002800    9.59505300   -5.37456200
 C                  4.59934100    7.36812400   -1.83864100
 H                  5.56268200    7.85954800   -1.66985000
 H                  3.99168300    7.48570000   -0.93733500
 H                  4.76750900    6.30397400   -2.02971300
 H                  1.86252200    7.68276900   -2.37123100
 H                  4.67059800    8.37423600   -6.43598000
 H                  2.79975400    6.80563700   -5.89696000
 C                  1.93918300    8.38798200   -7.00676500
 C                  1.52040400    7.52956200   -7.94967600
 H                  0.98444700    7.87071000   -8.83580900
 H                  1.69619300    6.45817100   -7.85760500
 C                  1.69821100    9.87121800   -7.13495800
 H                  1.21638400   10.27895600   -6.23712300
 H                  2.64642900   10.41247400   -7.24967200
 H                  1.06810800   10.09952100   -8.00236700
   
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        
****
Cl     0 
S   2   1.00
      2.2310000             -0.4900589        
      0.4720000              1.2542684        
S   1   1.00
      0.1631000              1.0000000        
P   2   1.00
      6.2960000             -0.0635641        
      0.6333000              1.0141355        
P   1   1.00
      0.1819000              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        
CL     0
CL-ECP     2     10
d   potential
  5
1     94.8130000            -10.0000000        
2    165.6440000             66.2729170        
2     30.8317000            -28.9685950        
2     10.5841000            -12.8663370        
2      3.7704000             -1.7102170        
s-d potential
  5
0    128.8391000              3.0000000        
1    120.3786000             12.8528510        
2     63.5622000            275.6723980        
2     18.0695000            115.6777120        
2      3.8142000             35.0606090        
p-d potential
  6
0    216.5263000              5.0000000        
1     46.5723000              7.4794860        
2    147.4685000            613.0320000        
2     48.9869000            280.8006850        
2     13.2096000            107.8788240        
2      3.1831000             15.3439560        


