%chk=TS2-solv.chk
%nprocshared=4
%mem=6GB
#p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm

IC-p-solv

-1 1
 Al                -5.55240900    2.59564300    4.57637700
 O                 -4.09518100    2.66256100    3.31737000
 O                 -5.17647100    3.96069100    5.75281600
 N                 -6.45657700    4.14784100    3.15321900
 O                 -7.30620500    2.15169800    4.98520100
 O                 -5.38839000    0.45801600    2.46744700
 C                 -6.20511300    4.68468400    6.23253700
 C                 -7.06736700    5.36653900    5.33563600
 C                 -8.19780900    6.02677000    5.81497800
 C                 -8.50465300    6.05107600    7.18233400
 C                 -7.60768800    5.43401200    8.06248100
 C                 -6.46088500    4.75726000    7.62105600
 C                 -6.67808600    5.44741800    3.88346800
 H                 -8.87500800    6.49707900    5.10195800
 H                 -7.82002700    5.45027600    9.13375000
 C                 -8.49065800    2.77243600    4.83809500
 C                 -9.45467900    2.77386200    5.88069000
 C                -10.67968900    3.41529800    5.66936900
 C                -11.00605700    4.07416900    4.47666100
 C                -10.03058200    4.09654500    3.47727500
 C                 -8.79602700    3.46268000    3.64483300
 H                -11.40141300    3.42046300    6.48830900
 H                -10.21839200    4.63838400    2.54867000
 C                 -7.73295500    3.60277200    2.60470800
 C                 -3.51043700    3.92126100    3.13044400
 C                 -2.29506000    4.27780600    3.73599600
 C                 -1.80140800    5.56505400    3.48769000
 C                 -2.46635900    6.49304400    2.67363100
 C                 -3.70080000    6.12029900    2.13470100
 C                 -4.22902300    4.84548800    2.37086200
 H                 -0.85249800    5.84741500    3.94527000
 H                 -4.27475300    6.82871100    1.53670400
 C                 -5.60521700    4.44242000    1.95204400
 C                 -5.93007200   -0.71516800    2.09726800
 C                 -7.34359000   -0.89420100    2.08552500
 C                 -7.88253400   -2.14318600    1.76154400
 C                 -7.09692800   -3.24957600    1.41634300
 C                 -5.71555300   -3.05838000    1.40419100
 C                 -5.13078900   -1.83413100    1.74946400
 H                 -1.26322700   -1.72676800    0.85013800
 H                 -8.96898600   -2.24842900    1.77809900
 H                 -5.05861700   -3.88993300    1.14392100
 H                 -4.51832600   -0.81864500   -0.32862400
 Al                -3.73689700    1.22949000    1.98886500
 H                 -1.34513100   -0.75208100    2.33578700
 O                 -2.03055100    1.95711700    1.77360100
 N                 -3.03116100   -0.58651700    1.11356900
 O                 -4.43563000    1.92040600    0.39264700
 H                 -7.46703200    2.64664200    2.14631500
 C                 -1.07938400    1.67720000    0.88419400
 C                 -0.74910500    0.33525800    0.58337700
 C                  0.24509700    0.03355600   -0.34715100
 C                  0.93860600    1.04452900   -1.02396700
 C                  0.58689300    2.37098200   -0.73665400
 C                 -0.39959900    2.71249300    0.19538700
 C                 -1.53913100   -0.74101500    1.25777000
 H                  0.45759800   -1.01375800   -0.57284600
 H                  1.08554400    3.17749900   -1.27814300
 C                 -3.76372900    1.83263800   -0.76181400
 C                 -3.64476700    2.95439700   -1.61888900
 C                 -2.85879100    2.84903500   -2.77061200
 C                 -2.19678200    1.66502000   -3.12619400
 C                 -2.38759000    0.54633800   -2.30970000
 C                 -3.16320000    0.60917200   -1.14949600
 H                 -2.73969700    3.73308400   -3.40047100
 H                 -1.89267100   -0.39240600   -2.56083300
 C                 -3.43863800   -0.63050900   -0.33946400
 H                 -2.95030100   -1.50321900   -0.80048200
 H                 -5.71847600    5.97162400    3.83104900
 H                 -7.42045300    6.03685800    3.32268700
 H                 -8.08960800    4.27036300    1.80279900
 C                 -3.63686500   -1.76333500    1.82161000
 H                 -3.20748800   -2.68114100    1.38934600
 H                 -3.31000900   -1.70643500    2.86375100
 H                 -5.56838700    3.54143000    1.33289500
 H                 -6.08598200    5.24386900    1.36866700
 O                 -4.75599600    1.09448600    5.37285300
 C                 -5.25883300    0.08105800    6.23917700
 C                 -6.09923300   -0.93822200    5.43648400
 H                 -4.39099400   -0.45277300    6.63672400
 C                 -7.53676100   -1.06127400    5.88127800
 H                 -8.05566900   -1.81702600    5.28156300
 H                 -7.98058300   -0.08903000    5.62863200
 C                 -6.01153100    0.62661800    7.45248600
 H                 -5.29778900    1.17060600    8.08011500
 H                 -6.76231000    1.33907500    7.11589700
 C                 -7.67730600   -1.33602000    7.38787100
 C                 -6.64912300   -0.53358200    8.23393900
 H                 -7.54151300   -2.40897900    7.56991500
 H                 -8.70284200   -1.09257700    7.69701600
 H                 -7.12344200   -0.15067700    9.14717600
 H                 -5.84692200   -1.21162900    8.55909800
 H                 -6.00702700   -0.72984700    4.37832300
 C                 -2.85048600    0.48063300    5.00405400
 O                 -2.35290300    0.45552700    6.07039700
 O                 -2.85095700    0.29224500    3.82280000
 C                 -5.51505800    4.10115200    8.59765100
 H                 -4.96718300    4.85467800    9.18285800
 H                 -6.05397400    3.45997600    9.30867900
 H                 -4.78545700    3.49231200    8.05873100
 C                 -9.15382700    2.18410700    7.23167800
 H                 -8.98259100    1.10422200    7.18453700
 H                 -8.25516800    2.64528000    7.65478000
 H                 -9.98604400    2.36703600    7.92159400
 C                 -9.79428900    6.66779700    7.67092900
 H                -10.64872200    6.01030700    7.44951300
 H                 -9.77315700    6.83504000    8.75524200
 H                 -9.99389100    7.63206600    7.18332600
 C                -12.35074300    4.73786800    4.29115200
 H                -13.13419800    4.00654300    4.03936400
 H                -12.67133900    5.25440800    5.20600400
 H                -12.32064900    5.47710600    3.48079400
 C                 -8.26724200    0.23923500    2.42315400
 H                 -7.91036600    0.79479600    3.29078300
 H                 -8.34102800    0.94294300    1.58296300
 H                 -9.27746200   -0.12783800    2.63702700
 C                 -1.54632700    3.32345100    4.61755400
 H                 -2.17136100    3.00187200    5.45695500
 H                 -1.25482200    2.44176200    4.03840100
 H                 -0.64426800    3.79461700    5.02338100
 C                 -0.78031800    4.14370800    0.45334700
 H                 -1.86715700    4.24814200    0.51424600
 H                 -0.39008400    4.49638000    1.41677700
 H                 -0.40031200    4.80186000   -0.33762100
 C                 -7.71622400   -4.59484000    1.11792800
 H                 -8.65008300   -4.49128000    0.54920500
 H                 -7.03436300   -5.22687900    0.53499400
 H                 -7.95681500   -5.13885100    2.04413600
 C                 -4.33710000    4.24217800   -1.25938400
 H                 -5.41371600    4.08383800   -1.11128900
 H                 -3.94799500    4.65352000   -0.32049800
 H                 -4.20015200    4.99312300   -2.04719300
 C                 -1.24904600    1.62010900   -4.30088400
 H                 -1.55039700    2.31973900   -5.09189000
 H                 -0.22920400    1.89131800   -3.98811700
 H                 -1.19780100    0.61457900   -4.73923200
 C                  2.00483400    0.71130800   -2.04261400
 H                  2.33225300    1.61057300   -2.57918200
 H                  2.89509000    0.26364900   -1.57454300
 H                  1.63749100   -0.00618200   -2.79055300
 C                 -1.85327500    7.84091900    2.37528700
 H                 -1.33108000    8.24653200    3.25132400
 H                 -1.11734500    7.76581900    1.56077500
 H                 -2.61488100    8.56716000    2.06574500
 Cl                -5.26615800   -2.67461300    5.54995800

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        


