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

FCa-cis-solv

-1 1
 O                 -3.75351800    7.11597500   -3.60524700
 C                 -3.04534000    8.04825100   -3.30671300
 O                 -2.04634800    8.08096500   -2.42646800
 Al                 1.08948200    4.40325400   -0.47892600
 N                  2.96915400    3.42602400    0.26815300
 O                  2.05151700    5.98253400   -0.42875300
 O                  1.28553400    3.30555500   -1.95693000
 O                 -0.48420600    5.11912900   -0.99569000
 O                  0.33821700    3.79683400    1.08826100
 C                  3.24770400    6.39219500   -0.02067000
 C                  3.71140700    7.67195000   -0.43556900
 C                  4.97284800    8.11077800   -0.02991500
 C                  5.82030300    7.33067700    0.77507700
 C                  5.35151400    6.07586000    1.17544100
 H                  5.31152800    9.09557200   -0.35943900
 H                  5.98276600    5.43975600    1.79926500
 C                  0.68862800    3.05698400    2.12934700
 C                  1.80466800    2.18692300    2.10213000
 C                  2.13839800    1.43746200    3.23708800
 C                  1.38644800    1.50739600    4.41437500
 C                  0.28897800    2.38633700    4.43268900
 C                 -0.06896500    3.16252700    3.32905100
 C                  3.93204100    3.25297000   -0.85915400
 H                  3.01258200    0.78423300    3.19466400
 H                 -0.30193300    2.47831700    5.34679100
 C                  2.14513400    2.40057000   -2.41178500
 C                  3.46155900    2.28518600   -1.90675400
 C                  4.31907600    1.29334100   -2.39804700
 C                  3.92304300    0.40933700   -3.40690500
 C                  2.61510100    0.53831800   -3.90462400
 C                  1.72325300    1.50316300   -3.43138800
 C                  3.59114300    4.28234300    1.32014600
 H                  5.32422700    1.21653900   -1.97843500
 H                  2.27453000   -0.14668300   -4.68421200
 C                  2.62288100    2.09041100    0.84559800
 H                  2.07977500    1.54503300    0.06485800
 H                  3.55382400    1.53194000    1.04391100
 H                  4.42226100    3.72749700    1.78974100
 H                  4.08519200    4.24766900   -1.29451600
 H                  4.90449600    2.92455100   -0.45262600
 H                  2.83065100    4.43248500    2.09480200
 C                 -1.76454700    6.92870400   -1.49412400
 C                 -3.28264900    5.06156200   -0.54949800
 H                 -0.99905900    7.38945200   -0.86693700
 C                 -1.04625500    5.70400800   -2.12922100
 C                 -2.02348600    4.70282600   -2.78522600
 C                 -3.30193000    4.42074300   -1.95804700
 H                 -1.43827000    3.78684000   -2.90933900
 H                 -3.44629300    3.34008800   -1.83347500
 H                 -4.17083400    4.80319900   -2.50640900
 O                 -3.27302300    9.26193200   -3.88991400
 C                 -2.50409000   10.49891400   -3.73428700
 C                 -2.46369900   11.06318400   -2.28572000
 H                 -3.15550000   11.17102000   -4.29681400
 C                  0.07795800   10.08759000   -3.57241900
 C                 -1.18887700   10.79605200   -1.49382500
 C                  0.09829600   10.96250800   -2.30667900
 H                 -1.26112700    9.76603500   -1.12957600
 H                  0.21125300   12.01916100   -2.57952600
 H                  0.95648200   10.69084600   -1.68200500
 C                  2.82250900    8.51171200   -1.31094400
 H                  2.69179500    8.06059800   -2.30222500
 H                  1.81696600    8.59138100   -0.87889000
 H                  3.23582800    9.51778700   -1.45110700
 C                  0.31677000    1.61540500   -3.95677300
 H                 -0.41352500    1.51222500   -3.14345900
 H                  0.13746000    2.60444800   -4.39788700
 H                  0.11495500    0.84913700   -4.71531700
 C                  7.17693400    7.84310600    1.20310900
 H                  7.74371800    8.24779400    0.35244300
 H                  7.09220400    8.65090300    1.94653200
 H                  7.77780600    7.04372300    1.65461400
 C                 -1.21492700    4.13813100    3.36821000
 H                 -0.85627400    5.16521900    3.21234000
 H                 -1.92524900    3.94827700    2.55583700
 H                 -1.74587500    4.09042400    4.32694100
 C                  1.72801400    0.66326500    5.62138000
 H                  1.66156300    1.24409200    6.55210900
 H                  1.04445900   -0.19380500    5.72712700
 H                  2.74679200    0.26156800    5.54932300
 C                  4.86853200   -0.63347300   -3.95918400
 H                  4.36178500   -1.59644100   -4.11223600
 H                  5.28698700   -0.33074400   -4.93189400
 H                  5.71288100   -0.80343800   -3.27910000
 C                  0.01060400    6.15387700   -3.15085100
 H                  0.72786700    6.82501400   -2.66799500
 H                  0.55583800    5.26991300   -3.49885100
 H                 -0.44080800    6.65718800   -4.01555600
 H                 -2.30836400    5.06442200   -3.77932000
 C                 -3.01634900    6.57900300   -0.66292800
 H                 -3.88594900    7.05085000   -1.13078800
 H                 -2.91684100    7.00925600    0.34210500
 H                 -1.18226700   11.45382700   -0.61646200
 C                 -1.14088300   10.46763500   -4.44116200
 H                 -0.98156700   11.47812400   -4.84103500
 H                 -1.22047100    9.79184000   -5.30026800
 C                 -3.73154500   10.79559800   -1.49795600
 H                 -4.62333300   11.04538300   -2.08011900
 H                 -3.76855000    9.73194300   -1.23646000
 H                 -3.72925900   11.38001700   -0.57248500
 Cl                -2.45815500   13.00425600   -2.60714500
 C                  4.08482400    5.60501800    0.80635700
 C                 -4.57363100    4.75789100    0.19022900
 C                 -4.62050500    3.78577200    1.11413200
 C                 -5.81404400    5.53928300   -0.17865500
 H                 -5.54912100    3.52136500    1.62127600
 H                 -3.73093600    3.21758000    1.37956700
 H                 -5.73700300    6.58536700    0.15208200
 H                 -5.96048100    5.56685400   -1.26682600
 H                 -6.70895400    5.10541400    0.28284900
 H                 -2.44713800    4.62046600    0.00035800
 C                  1.34851900   10.18988100   -4.40182900
 C                  1.91474200    9.09129400   -4.92107100
 C                  1.93060300   11.56258000   -4.64043300
 H                  1.50780300    8.10032500   -4.73331700
 H                  2.80987900    9.15103300   -5.53966500
 H                  1.17145500   12.27041700   -5.00206000
 H                  2.33372600   11.98580900   -3.70961400
 H                  2.74293600   11.52422400   -5.37467100
 H                 -0.03589100    9.04651000   -3.26207400
   
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        


