%chk=TS4a-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

TS4a-trans-solv

-1 1
 N                  2.20092800   12.23448400   -0.24832600
 O                  4.10114300   10.66541200   -1.49889000
 O                  1.76402700    9.36826600   -0.63376200
 O                  0.44189500   11.20584000   -2.23294400
 C                  3.19607400   13.28989800   -0.62987700
 H                  2.90981600   13.62402200   -1.63475000
 H                  3.06868500   14.14821600    0.05001400
 C                  4.62935900   12.82778100   -0.58188800
 C                  4.98800700   11.52528500   -1.01977200
 C                  6.34719000   11.11841700   -0.87371300
 C                  7.28856700   12.02269700   -0.37835300
 H                  8.32388900   11.68931500   -0.27761100
 C                  6.95193600   13.32806100    0.01334400
 C                  5.60628300   13.69567400   -0.07880100
 H                  5.29874300   14.68833400    0.25709500
 C                  2.58362700   11.55968300    1.04619900
 H                  3.56476200   11.10671300    0.88924500
 H                  2.68993700   12.33321400    1.82306100
 C                  1.57877900   10.52266800    1.47158300
 C                  1.21151700    9.48928600    0.56870300
 C                  0.19593900    8.57578100    0.96150300
 C                 -0.35323600    8.66349500    2.24202900
 H                 -1.12926400    7.94898900    2.52597300
 C                  0.03551800    9.65179500    3.16224200
 C                  0.98774300   10.58570400    2.74049100
 H                  1.28082100   11.39405100    3.41362100
 C                  0.85522200   12.87706800   -0.06939300
 H                  0.20790700   12.09584900    0.34254200
 H                  0.95239600   13.67397400    0.68628400
 C                  0.24589200   13.39943700   -1.33356300
 C                  0.00110100   12.45201700   -2.35816300
 C                 -0.74366000   12.85887500   -3.49689100
 C                 -1.16554100   14.18833700   -3.58922000
 H                 -1.72847500   14.49309900   -4.47456100
 C                 -0.88638700   15.14781100   -2.60040700
 C                 -0.17890800   14.72476400   -1.46867200
 H                  0.03088100   15.43360000   -0.66433100
 Al                 2.22739600   10.75608600   -1.76964300
 C                  2.52263100   11.05527700   -4.36739300
 O                  2.67115000   11.93249400   -3.50736400
 O                  2.37025000   10.92569000   -5.54648500
 C                 -0.55395700    9.69795600    4.55365000
 H                 -1.63028200    9.47713600    4.54209900
 H                 -0.08049400    8.96207100    5.22266000
 H                 -0.41976900   10.68708700    5.00996200
 C                 -0.30617800    7.58870300   -0.05567800
 H                 -0.90818100    8.09966100   -0.82118900
 H                  0.52484800    7.12404700   -0.59335300
 H                 -0.92152900    6.80540300    0.39969400
 C                  6.74113800    9.70631800   -1.22620100
 H                  5.99270100    8.99461900   -0.85703000
 H                  6.80777500    9.56343000   -2.31348400
 H                  7.71736900    9.45589900   -0.79279400
 C                 -1.03960800   11.85257000   -4.57815300
 H                 -0.13806300   11.62285700   -5.16123400
 H                 -1.38152900   10.90609400   -4.14203300
 H                 -1.80603300   12.22794400   -5.26811100
 C                 -1.31333700   16.58861300   -2.76990500
 H                 -0.61233800   17.15025300   -3.40757900
 H                 -2.30453400   16.66244100   -3.23832800
 H                 -1.36012800   17.10640300   -1.80289700
 C                  8.00369400   14.29239500    0.51189700
 H                  8.56589800   14.74806700   -0.31838900
 H                  7.55231000   15.11094800    1.08731300
 H                  8.73607200   13.79085500    1.15969000
 O                  2.40353400    9.70072900   -3.40859700
 C                  2.76817300    8.32026200   -3.55844900
 H                  2.42459400    7.88166500   -2.61244400
 C                  1.95436500    7.63549800   -4.68751100
 C                  4.28316800    8.08418200   -3.65870700
 C                  2.58599100    7.87833600   -6.05843100
 C                  0.47919200    7.99266300   -4.59903800
 C                  4.92737300    8.22774800   -5.05437700
 H                  4.45605100    7.05413300   -3.32417200
 H                  4.75625400    8.72985900   -2.91819000
 C                  4.06455800    7.47489200   -6.09769900
 H                  2.48746700    8.94964400   -6.25216800
 H                  2.01610800    7.34355600   -6.82330600
 H                  0.10474900    7.81121100   -3.58522300
 H                  0.36430900    9.05868600   -4.80525000
 H                 -0.09908900    7.41423000   -5.32291700
 H                  4.45659100    7.62877900   -7.10869000
 H                  4.15572300    6.39696400   -5.90451300
 H                  3.02391200    5.75607800   -2.18474100
 C                  3.09417200    4.80582800   -1.64508600
 C                  3.45729600    3.75377100   -2.68340000
 C                  1.76829500    4.53994800   -0.92883600
 H                  3.91933000    4.89927900   -0.93011000
 C                  2.29001400    3.28665900   -3.59174800
 C                  4.72011200    4.06937400   -3.45864700
 C                  0.62232500    4.40599700   -1.94865200
 H                  1.85325000    3.61920300   -0.33865600
 H                  1.56503600    5.35896600   -0.23143600
 O                  2.21682400    3.98283000   -4.87404700
 H                  2.55387300    2.28452100   -3.93834300
 C                  0.92983600    3.21973800   -2.88896100
 H                  4.99381300    3.24489100   -4.12416000
 H                  4.53937100    4.96222400   -4.06585300
 H                  5.54845500    4.26928400   -2.77179200
 C                 -0.75211100    4.22777700   -1.32667400
 H                  0.59414000    5.32509700   -2.54486500
 C                  1.68625800    5.21620700   -5.14280000
 H                  0.92162000    2.29328500   -2.30072700
 H                  0.15392500    3.12489100   -3.65740100
 C                 -1.81067000    4.88452300   -1.82047400
 C                 -0.88093300    3.27619400   -0.16296700
 O                  0.96441700    5.35478900   -6.10136100
 O                  2.14616200    6.16780800   -4.31934900
 H                 -1.70595500    5.59109100   -2.64219700
 H                 -2.80962600    4.75077300   -1.40697000
 H                 -0.43807200    2.29535900   -0.38686400
 H                 -0.35220600    3.66506300    0.71850800
 H                 -1.93123400    3.12546400    0.10994400
 Cl                 3.86243600    2.12845400   -1.66437500
 C                  5.32902100    9.64628400   -5.46009900
 C                  5.44332800   10.66020900   -4.59227700
 C                  5.69932400    9.84573800   -6.91150200
 H                  5.78988200   11.63663500   -4.92786000
 H                  5.14656800   10.59090400   -3.55318200
 H                  6.38604200    9.06241700   -7.26858000
 H                  4.80895800    9.81125500   -7.55501500
 H                  6.17919500   10.81925000   -7.05912500
 H                  5.88713100    7.68004100   -5.01059200
   
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        


