%chk=FCa-trans.chk
%nprocshared=12
%mem=22GB
#p opt freq=noraman b97d3/gen pseudo=read nosymm

FCa-trans

-1 1
 O                 -3.62641700    7.03328100   -3.79007300
 C                 -2.60521100    7.45185300   -4.27989400
 O                 -1.39503500    6.90226400   -4.31567700
 Al                 0.34389100    4.37202200   -0.15871500
 N                  1.46384300    4.25938500    1.78114700
 O                  0.59948500    6.19716500   -0.05042600
 O                  1.67041900    3.29237800   -0.82957400
 O                 -0.48064500    4.40447300   -1.77018800
 O                 -1.06597200    3.62650800    0.76556900
 C                  1.16545800    7.05844300    0.78707900
 C                  1.53688500    8.34181900    0.30290700
 C                  2.13948500    9.25524700    1.17006900
 C                  2.41118300    8.95028700    2.51440700
 C                  2.05932600    7.67529300    2.97068400
 H                  2.41773100   10.23711600    0.78099200
 H                  2.27181500    7.39694100    4.00487700
 C                 -1.30633700    3.13825700    1.97685800
 C                 -0.27079800    2.82570100    2.88902200
 C                 -0.58154100    2.35320800    4.17116100
 C                 -1.90170400    2.14740900    4.58149800
 C                 -2.92032200    2.43839000    3.65699800
 C                 -2.65570500    2.92504500    2.37594700
 C                  2.93197700    4.35041200    1.51701300
 H                  0.23686000    2.13664600    4.86087200
 H                 -3.96150800    2.28390800    3.94881800
 C                  2.79673200    2.73667800   -0.40911600
 C                  3.47532200    3.17628400    0.75168900
 C                  4.65030200    2.53265300    1.16148100
 C                  5.19802100    1.46747100    0.43942100
 C                  4.51656300    1.04573200   -0.71662900
 C                  3.33526000    1.64858500   -1.15084800
 C                  1.04056300    5.38686200    2.66506800
 H                  5.14802400    2.87934000    2.06959800
 H                  4.91816100    0.20940800   -1.29328700
 C                  1.16104000    2.96123500    2.45512400
 H                  1.42268200    2.17036100    1.74227500
 H                  1.83120300    2.84663300    3.32474800
 H                  1.46886200    5.23380600    3.67086600
 H                  3.09165600    5.28244600    0.96193300
 H                  3.46328000    4.45141000    2.47933600
 H                 -0.04878700    5.31313600    2.76379700
 C                 -1.43740200    5.25716200   -2.30337400
 C                 -3.39278000    3.65757500   -3.15472500
 H                 -1.40930500    6.24781100   -1.80907600
 C                 -1.01274900    5.50222000   -3.79729200
 C                 -1.56022500    4.43632800   -4.74797000
 C                 -3.04757300    4.10722400   -4.59941600
 H                 -0.98136700    3.52990200   -4.52333200
 H                 -3.30300000    3.30899600   -5.31099400
 H                 -3.65895900    4.97644400   -4.85572000
 O                 -2.66124900    8.68836700   -4.87538100
 C                 -1.68043000    9.40375700   -5.68876000
 C                 -0.51353600    9.97733000   -4.85121500
 H                 -2.29298600   10.26098600   -5.97999700
 C                  0.01994200    7.81293500   -6.88589800
 C                  0.73313600    9.11262000   -4.81429100
 C                  1.16056500    8.57701300   -6.18450700
 H                  0.49482900    8.27590300   -4.15071700
 H                  1.49142300    9.41844500   -6.80559700
 H                  2.01976400    7.90567400   -6.05756500
 C                  1.29164600    8.65843000   -1.14730000
 H                  1.92134600    8.03395800   -1.79659800
 H                  0.25586600    8.43321200   -1.42611400
 H                  1.50316800    9.71117500   -1.36841600
 C                  2.59389300    1.18718100   -2.37775800
 H                  1.56518400    0.89652500   -2.12727500
 H                  2.50149300    2.00212100   -3.10807400
 H                  3.10100100    0.33815200   -2.85283800
 C                  3.03959700    9.97280100    3.43395200
 H                  3.82499300   10.54579500    2.92210300
 H                  2.29846300   10.69904900    3.80286800
 H                  3.49194900    9.49396800    4.31170200
 C                 -3.75694000    3.23056100    1.39598700
 H                 -3.74155000    4.28880300    1.10335200
 H                 -3.62315300    2.65790000    0.46923900
 H                 -4.74052600    2.99700100    1.82212600
 C                 -2.23170300    1.63002000    5.96342000
 H                 -2.88918500    2.32209700    6.51035500
 H                 -2.75023400    0.66027800    5.92169200
 H                 -1.32254600    1.49297500    6.56216300
 C                  6.48027600    0.79394100    0.87375300
 H                  6.37097000   -0.29957800    0.91189600
 H                  7.30935300    1.00996100    0.18225400
 H                  6.78739200    1.13319500    1.87101000
 C                  0.51063200    5.57096300   -3.89822800
 H                  0.90384100    6.34296200   -3.23021500
 H                  0.92201300    4.61857500   -3.56337500
 H                  0.82392700    5.77460100   -4.92879800
 H                 -1.32257400    4.72108500   -5.78273100
 C                 -2.86363900    4.67928400   -2.11604400
 H                 -3.56726300    5.51451500   -2.10826900
 H                 -2.85958900    4.22254200   -1.12328500
 H                  1.54611800    9.67878700   -4.34554000
 C                 -1.24483400    8.69166200   -6.97883800
 H                 -1.07189900    9.49077600   -7.71092000
 H                 -2.09074500    8.09828000   -7.34656900
 C                 -0.95229100   10.48054400   -3.49044200
 H                 -1.82314800   11.13730200   -3.57448400
 H                 -1.22228500    9.62456800   -2.86245400
 H                 -0.13468900   11.02036400   -3.00439900
 Cl                -0.01671800   11.59031500   -5.85908300
 C                  1.43620700    6.73704300    2.13870900
 C                 -3.02532100    2.19153400   -2.94986500
 C                 -1.88697000    1.76583700   -2.38458400
 C                 -4.06552100    1.21561800   -3.45683400
 H                 -1.68834200    0.69688300   -2.28558300
 H                 -1.14803900    2.47127400   -2.01174300
 H                 -5.00307800    1.31699400   -2.88735100
 H                 -4.32166000    1.40500800   -4.51068900
 H                 -3.72252700    0.17762000   -3.37058400
 H                 -4.49166100    3.69863200   -3.07760800
 C                  0.14152350    6.41119327   -7.51194757
 C                 -0.97119586    5.74643609   -7.85710477
 C                  1.51157961    5.81176434   -7.72531450
 H                 -1.95966551    6.17009020   -7.68734943
 H                 -0.92839746    4.75795096   -8.31447714
 H                  2.17048994    6.49245895   -8.28127257
 H                  2.00918082    5.61204921   -6.76620468
 H                  1.44826244    4.86778065   -8.27803568
 H                  0.30609551    8.42614561   -7.71474594
   
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        


