%chk=TS3a-cis-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

TS3a-cis-solv

-1 1
 Al                -5.03776000    7.34921100   -3.06816400
 N                 -6.78398900    7.52837300   -1.78427500
 O                 -3.98761500    7.77461100   -1.63286900
 O                 -5.63313600    5.68091600   -3.51262300
 O                 -3.45968100    6.90502900   -4.05102100
 O                 -5.67211000    8.68818400   -4.13086000
 C                 -4.17405300    8.04392000   -0.33623200
 C                 -3.06738800    7.99993500    0.55243000
 C                 -3.29108700    8.16088800    1.92122500
 C                 -4.56737600    8.38693800    2.45899100
 C                 -5.63486000    8.49891400    1.56242400
 C                 -5.45165500    8.35859100    0.18032400
 H                 -2.43867300    8.07753400    2.59671800
 H                 -6.63749200    8.70958700    1.93970600
 C                 -6.71461900    9.51566100   -4.04015700
 C                 -7.87598700    9.19621000   -3.29790100
 C                 -8.92862000   10.11716600   -3.21344500
 C                 -8.88277700   11.35280400   -3.86572100
 C                 -7.72715300   11.65212900   -4.60728400
 C                 -6.65036700   10.76889100   -4.70524000
 C                 -6.98967900    6.21981500   -1.07811500
 H                 -9.80674200    9.85324400   -2.62126000
 H                 -7.65855500   12.61465800   -5.11824800
 C                 -6.68519000    4.93001600   -3.20422100
 C                 -7.40661900    5.11484800   -2.00483300
 C                 -8.49137600    4.28165500   -1.70507600
 C                 -8.88565900    3.25342800   -2.56760500
 C                 -8.17451900    3.10203100   -3.77134100
 C                 -7.09409400    3.91726500   -4.11083900
 C                 -6.58784300    8.60818900   -0.76883800
 H                 -9.03853100    4.44424400   -0.77471200
 H                 -8.47436400    2.31772100   -4.46937900
 C                 -7.97912600    7.85638300   -2.62526200
 H                 -8.06860200    7.05801200   -3.36994100
 H                 -8.88120000    7.81513000   -1.99286900
 H                 -7.52897000    8.73821300   -0.20830100
 H                 -6.03921700    5.98706500   -0.58351800
 H                 -7.74303500    6.35851000   -0.28559800
 H                 -6.41728700    9.53382400   -1.33221200
 C                 -2.37015900    7.51320000   -4.29032400
 O                 -1.26905800    6.97138100   -4.49262500
 Al                 0.60938600    4.34824800   -0.20279800
 N                  1.41657200    4.69898100    1.78070800
 O                  1.39987500    5.94412500   -0.70854000
 O                  1.66354000    2.86487400   -0.33050300
 O                 -0.18063200    3.97653100   -1.88251500
 O                 -1.06290100    4.29879800    0.58852400
 C                  2.09477900    6.90117700   -0.08066300
 C                  2.99115300    7.72841100   -0.81215700
 C                  3.66460800    8.76015500   -0.14880700
 C                  3.52711400    8.99813700    1.22600200
 C                  2.71418800    8.11820200    1.94665000
 H                  4.34065700    9.39019900   -0.72954300
 H                  2.62709800    8.22872000    3.02897600
 C                 -1.55391400    4.39316100    1.83126800
 C                 -0.72626800    4.21412200    2.96513500
 C                 -1.23563400    4.39297800    4.25623500
 C                 -2.57633400    4.72431700    4.47400800
 C                 -3.39763800    4.85262000    3.34454500
 C                 -2.92839500    4.68667400    2.03752600
 C                  2.87798400    4.37803600    1.79801800
 H                 -0.56200100    4.27099400    5.10661000
 H                 -4.45034400    5.10386100    3.47933600
 C                  2.54430600    2.26223400    0.46520400
 C                  3.16687100    2.92283900    1.55008800
 C                  4.06610300    2.22647200    2.36827800
 C                  4.39317900    0.88740800    2.13250300
 C                  3.77148700    0.24741100    1.04611400
 C                  2.85774300    0.89941400    0.21610600
 C                  1.19130600    6.13457500    2.14499800
 H                  4.52210600    2.75199800    3.20950100
 H                  4.00083500   -0.80124600    0.84587200
 C                  0.70754000    3.82287100    2.76555800
 H                  0.78758300    2.79650300    2.38798800
 H                  1.24781800    3.86065000    3.72549200
 H                  1.42348100    6.27000500    3.21346800
 H                  3.34719700    5.00096200    1.02837700
 H                  3.29834100    4.68875000    2.76877500
 H                  0.12006100    6.32496800    2.02339100
 C                 -1.17942700    4.84987000   -2.39670900
 C                 -2.60540500    2.96960800   -3.31711100
 H                 -1.21007000    5.82561800   -1.90172200
 C                 -0.44947600    4.90740100   -3.69617800
 C                 -0.85081000    3.98862700   -4.80145500
 C                 -2.29513200    3.47966900   -4.74117800
 H                 -0.14971200    3.13773000   -4.74649400
 H                 -2.41984400    2.69423500   -5.49636600
 H                 -2.98403500    4.29817600   -4.98325400
 O                 -2.51916800    8.87722700   -4.27797500
 C                 -1.65096500    9.90385700   -4.83536000
 C                 -0.15631600    9.81219000   -4.44261400
 H                 -2.04420300   10.78336100   -4.31851600
 C                 -1.05731000    9.21355100   -7.28245100
 C                  0.70686700    9.02878400   -5.41949800
 C                  0.43519900    9.34528800   -6.89320600
 H                  0.46371500    7.98204500   -5.22263900
 H                  0.74357400   10.37855900   -7.09671200
 H                  1.06127800    8.70221700   -7.52222800
 C                 -6.33036100    3.75756400   -5.39569500
 H                 -6.35069300    4.68583300   -5.98229800
 H                 -5.27559500    3.55195500   -5.18062800
 H                 -6.73941800    2.94057800   -6.00227400
 C                -10.03402300    2.33155400   -2.22419500
 H                -10.74833600    2.24857200   -3.05557100
 H                 -9.68266200    1.31354300   -1.99772100
 H                -10.58263100    2.69303400   -1.34586600
 C                -10.03319400   12.33093900   -3.78940300
 H                 -9.68524900   13.34450900   -3.54550700
 H                -10.57445800   12.39705900   -4.74555300
 H                -10.75713200   12.03182700   -3.02145900
 C                 -4.76719000    8.49256000    3.95315800
 H                 -4.49697600    7.55287700    4.45530200
 H                 -4.14046100    9.28286300    4.39091100
 H                 -5.81194200    8.71839400    4.20033600
 C                 -1.68508500    7.72705800    0.02460500
 H                 -1.45582800    6.65581400    0.07247200
 H                 -1.60428300    8.03483200   -1.01989600
 H                 -0.92126700    8.25168400    0.61080100
 C                 -5.40811500   11.10464100   -5.48465500
 H                 -4.51905200   11.00863000   -4.85092800
 H                 -5.26826900   10.39868500   -6.31465800
 H                 -5.45421500   12.12151500   -5.89217100
 C                  3.26841400    7.46408700   -2.26967300
 H                  3.40452500    6.39139700   -2.44963300
 H                  2.44645000    7.79344400   -2.91494700
 H                  4.17394600    7.99370700   -2.58896900
 C                  2.17510000    0.20660400   -0.93365100
 H                  1.08416300    0.23095500   -0.81130300
 H                  2.38094900    0.72487800   -1.87957600
 H                  2.50217000   -0.83679300   -1.01875900
 C                  4.23349200   10.15269200    1.89755800
 H                  5.21315900   10.34410600    1.44026600
 H                  3.65021600   11.08254300    1.81730700
 H                  4.39114500    9.95719300    2.96587200
 C                 -3.87987400    4.79020900    0.87848000
 H                 -3.46456300    5.38638000    0.06465900
 H                 -4.10374500    3.79530100    0.46956300
 H                 -4.81901400    5.25281500    1.19877200
 C                 -3.11261700    4.97523100    5.86486600
 H                 -3.09411800    6.04659200    6.11800800
 H                 -4.15364600    4.63964500    5.95936300
 H                 -2.51840100    4.44997300    6.62354200
 C                  5.39126000    0.15378200    2.99946800
 H                  5.03900700   -0.85561400    3.25297000
 H                  6.36236900    0.03932100    2.49360700
 H                  5.57238000    0.69118900    3.93866000
 C                  0.89425900    5.53505600   -3.78389800
 H                  1.07092500    6.19400900   -2.93899800
 H                  1.65439100    4.74365200   -3.75980200
 H                  0.99573200    6.06339000   -4.73557400
 H                 -0.62746700    4.49847500   -5.74722000
 C                 -2.54537500    4.17785000   -2.38096700
 H                 -3.31661100    4.89896200   -2.66354900
 H                 -2.69885500    3.87197300   -1.34559800
 H                  1.76355200    9.18885600   -5.17353700
 C                 -1.88080700   10.11089500   -6.34107100
 H                 -1.60267800   11.15212200   -6.54562000
 H                 -2.95204000   10.03024400   -6.53546900
 C                  0.06588500    9.46222900   -2.98596600
 H                 -0.58429300   10.05365300   -2.33504800
 H                 -0.16410900    8.40280700   -2.84069100
 H                  1.10632300    9.63810300   -2.69967200
 Cl                 0.43349200   11.68613300   -4.60475300
 C                  2.01005800    7.08378100    1.32084700
 C                 -1.58462500    7.78451900   -7.44283000
 C                 -2.86822900    7.44948400   -7.25200200
 C                 -0.60047500    6.74958200   -7.93120300
 H                 -3.61584900    8.13415300   -6.86405900
 H                 -3.20516800    6.42833900   -7.42058700
 H                 -0.08732100    7.07756100   -8.84813100
 H                  0.17893800    6.56112100   -7.17989900
 H                 -1.10497500    5.80014100   -8.14069400
 H                 -1.14033100    9.65739100   -8.29056600
 C                 -3.88237700    2.15505600   -3.21439100
 C                 -4.87637100    2.44450300   -2.36408800
 C                 -3.95848900    0.93167500   -4.10006400
 H                 -5.76675900    1.82242400   -2.30179400
 H                 -4.86207400    3.32572700   -1.73332200
 H                 -4.05697600    1.20421200   -5.16069500
 H                 -3.04591400    0.32293400   -4.01162400
 H                 -4.81996400    0.30720200   -3.83786900
 H                 -1.78532000    2.28741000   -3.03059100
   
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        


