%chk=Al-ephx-ts2b-2_opt.chk
%nprocshared=12
%mem=20GB
#p opt=(TS,CalcFC,noeigentest) freq=noraman b3lyp/gen pseudo=read nosymm

Al-ephx-ts2b-2_opt

-1 1
N                  1.61584700   11.98793700    0.13145000
O                  3.40077800    9.93394000    0.42034700
O                  0.63770000    9.36046000    0.88076500
O                  1.07946300   11.40872600    2.83587100
Cl                 5.58592400    8.19931600   -0.62307600
Cl                 7.00007800   12.71853400   -3.37339500
Cl                -1.71298600    7.55927000    1.18239900
Cl                -3.59684900   10.31702400   -3.15621300
Cl                 1.36052600   12.25517300    5.72179700
Cl                 0.85602600   17.27974300    3.60193400
C                  2.89548600   12.73224100   -0.09013100
H                  3.21862100   13.09053300    0.89167900
H                  2.68640700   13.61870700   -0.70530400
C                  4.00102800   11.93367300   -0.74011600
C                  4.19508500   10.57204000   -0.38831300
C                  5.28942700    9.92134700   -1.00628900
C                  6.14435200   10.54978900   -1.89614800
H                  6.96832300   10.00769600   -2.33781800
C                  5.90905200   11.88139600   -2.20570700
C                  4.84854000   12.57221900   -1.64573700
H                  4.68025100   13.60957900   -1.90960200
C                  1.15336100   11.34844400   -1.14200500
H                  1.94521000   10.67260900   -1.46273700
H                  1.05013900   12.12579200   -1.91105800
C                 -0.14131300   10.57986500   -1.02651300
C                 -0.27887900    9.58439800   -0.02134400
C                 -1.47604700    8.83318500   -0.04864500
C                 -2.47876100    9.03508900   -0.98336500
H                 -3.37682300    8.43439200   -0.95881000
C                 -2.30089100   10.02702000   -1.93587000
C                 -1.15126600   10.79782000   -1.96421500
H                 -1.03208200   11.56280000   -2.72202300
C                  0.56617400   12.94804300    0.58951300
H                 -0.36370500   12.37846800    0.65149400
H                  0.43249900   13.72046200   -0.18060900
C                  0.83508500   13.58193200    1.92402100
C                  1.03025100   12.70108200    3.01653900
C                  1.14024000   13.30156100    4.28863500
C                  1.08789000   14.67426600    4.48017700
H                  1.18656100   15.09012000    5.47290800
C                  0.91639500   15.49162000    3.37265400
C                  0.78884500   14.96305600    2.09803600
H                  0.63821000   15.61939500    1.24932900
Al                 2.01025200   10.36514400    1.58701500
C                  2.16341800    7.92649100    3.39089400
C                  1.63869800    8.21293400    4.79846300
C                  3.27986000    6.88904400    3.31758500
H                  1.32786700    7.62096700    2.75420400
H                  0.89452000    9.00224100    4.78126200
H                  2.43687200    8.44672600    5.49654800
I                  0.58091700    6.48959400    5.72044800
H                  4.11753200    7.18347100    3.95308400
H                  2.92250500    5.90626700    3.63263500
O                  2.62514400    9.17886100    2.89367500
C                  3.96416000   10.24939400    3.55890400
O                  3.81671000   11.18482500    2.81144400
O                  4.52809100    9.73637400    4.45583000
C                  3.78118705    6.79729623    1.86436322
H                  2.95595993    6.91821641    1.19408080
H                  4.50136504    7.56832735    1.68616478
C                  4.43370611    5.42180545    1.63232012
H                  5.43861448    5.43725764    1.99949908
H                  3.87593762    4.67036431    2.15109804
C                  4.44267771    5.10558904    0.12516164
H                  5.41312492    5.31018504   -0.27642607
H                  4.20538992    4.07295373   -0.02403222
H                  3.71575176    5.71391968   -0.37123790
   
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        
****
I     0 
S   2   1.00
      0.7242000             -2.9731048        
      0.4653000              3.4827643        
S   1   1.00
      0.1336000              1.0000000        
P   2   1.00
      1.2900000             -0.2092377        
      0.3180000              1.1035347        
P   1   1.00
      0.1053000              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        
I     0
I-ECP     3     46
f   potential
  5
0      1.0715702             -0.0747621        
1     44.1936028            -30.0811224        
2     12.9367609            -75.3722721        
2      3.1956412            -22.0563758        
2      0.8589806             -1.6979585        
s-f potential
  5
0    127.9202670              2.9380036        
1     78.6211465             41.2471267        
2     36.5146237            287.8680095        
2      9.9065681            114.3758506        
2      1.9420086             37.6547714        
p-f potential
  5
0     13.0035304              2.2222630        
1     76.0331404             39.4090831        
2     24.1961684            177.4075002        
2      6.4053433             77.9889462        
2      1.5851786             25.7547641        
d-f potential
  5
0     40.4278108              7.0524360        
1     28.9084375             33.3041635        
2     15.6268936            186.9453875        
2      4.1442856             71.9688361        
2      0.9377235              9.3630657    

