%chk=LO-ts2a1-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

LO-ts2a1-trans-solv

-1 1
 N                  1.69671900   12.08835400   -0.16665600
 O                  3.59951500   10.22511000   -0.90830000
 O                  0.87719800    9.49239700   -1.21008300
 O                  0.84391400   11.80993200   -2.85263100
 C                  2.95331000   12.88353700    0.04701800
 H                  3.17911300   13.35436800   -0.91816000
 H                  2.73678800   13.69381400    0.76228900
 C                  4.11063800   12.06501000    0.55421400
 C                  4.35258500   10.76646000    0.03522200
 C                  5.40554300    9.99606300    0.60957600
 C                  6.20733200   10.56046300    1.60282300
 H                  7.01053900    9.95398500    2.02746700
 C                  6.00502300   11.86238200    2.09165800
 C                  4.93106300   12.58473400    1.56374300
 H                  4.71424000   13.58307400    1.95039500
 C                  1.37635800   11.23793900    1.03345200
 H                  2.23295600   10.57834300    1.19117400
 H                  1.29619400   11.89571900    1.91378500
 C                  0.11463600   10.43119200    0.86980600
 C                 -0.03502300    9.57416200   -0.25087900
 C                 -1.20743300    8.77430900   -0.35039800
 C                 -2.18008600    8.85753500    0.64651100
 H                 -3.07761200    8.24203000    0.55160600
 C                 -2.05256600    9.71268900    1.75575700
 C                 -0.89540000   10.49268100    1.84005200
 H                 -0.76515000   11.17009900    2.68663400
 C                  0.55247100   13.03081500   -0.38872700
 H                 -0.34316100   12.40236900   -0.44782200
 H                  0.45867700   13.67514900    0.50123600
 C                  0.67335300   13.84832500   -1.63595100
 C                  0.75676100   13.13511300   -2.85667800
 C                  0.71686200   13.86815800   -4.07337800
 C                  0.64228400   15.26313700   -4.02165900
 H                  0.62168400   15.81540900   -4.96413200
 C                  0.60446100   15.98164200   -2.81423800
 C                  0.61600500   15.24542500   -1.62391900
 H                  0.56178100   15.76501700   -0.66457500
 Al                 2.05177000   10.78338400   -1.81875400
 C                  3.50788300   11.13505500   -4.06554800
 O                  3.52069500   11.89873300   -3.10915000
 O                  3.84826100   11.02401800   -5.20789700
 O                  2.62516000    9.82602800   -3.39381500
 C                  2.24556900    8.46538600   -3.70730800
 C                  2.03226900    8.26675500   -5.21566300
 C                  3.17925400    7.42383900   -3.06069800
 H                  1.27000800    8.36262300   -3.22467300
 C                  3.32206600    7.99468900   -5.96705000
 C                  4.40987000    6.89892600   -3.85705200
 H                  3.49016100    7.83011600   -2.09348500
 H                  2.54216700    6.55711200   -2.85023500
 C                  4.15080600    6.84137300   -5.39167700
 H                  3.09392600    7.80261800   -7.02388700
 H                  3.87699400    8.93908900   -5.92398200
 H                  4.53171800    5.85252700   -3.54660600
 H                  3.61768400    5.90754300   -5.60677100
 H                  5.11546300    6.78777200   -5.91344300
 C                  1.14808000    9.32102900   -5.84863600
 H                  0.25480600    9.49596000   -5.24223500
 H                  1.70919700   10.25580400   -5.91574500
 H                  0.85148500    9.01099800   -6.85643400
 Cl                 0.96650000    6.61076800   -5.30592200
 C                  5.73497500    7.55714700   -3.49987700
 C                  6.76854200    6.79144200   -3.11162400
 H                  6.67681600    5.70848200   -3.02687400
 H                  7.73432300    7.22709100   -2.85638800
 C                  5.86477800    9.05176800   -3.57721200
 H                  5.64126400    9.42454000   -4.58255500
 H                  5.15616000    9.53203600   -2.89175900
 H                  6.87670700    9.37497200   -3.30684000
 C                 -3.13512900    9.78487300    2.80906800
 H                 -4.09988700   10.09493900    2.38023700
 H                 -3.29782200    8.81048600    3.29385000
 H                 -2.87441600   10.50561700    3.59407100
 C                 -1.35832600    7.87629700   -1.55005600
 H                 -1.32100200    8.45942800   -2.47987900
 H                 -0.53212500    7.15561200   -1.61337100
 H                 -2.30538200    7.32400500   -1.51634600
 C                  5.59459700    8.57217500    0.15854400
 H                  4.64632800    8.02161800    0.21563700
 H                  5.91789300    8.50868500   -0.88569000
 H                  6.33944400    8.05880400    0.77932200
 C                  0.77343800   13.12909800   -5.38429900
 H                  1.78375700   12.74681400   -5.58110000
 H                  0.10708300   12.25919700   -5.36852800
 H                  0.49009700   13.78419300   -6.21790600
 C                  0.57907300   17.49356000   -2.80793600
 H                  1.57599100   17.91939000   -3.00285900
 H                 -0.09611500   17.88945300   -3.57944300
 H                  0.24264400   17.88150100   -1.83776100
 C                  6.91412000   12.45218900    3.14552800
 H                  7.85687100   12.82211000    2.71217100
 H                  6.43577200   13.29871700    3.65515600
 H                  7.18131200   11.70850700    3.90933900
   
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        


