%chk=Al-ephx-ts1b_opt.chk
%nprocshared=8
%mem=18GB
#p opt=(TS,CalcFC,noeigentest) freq=noraman b3lyp/gen pseudo=read nosymm

Al-ephx-ts1b_opt

-1 1
N                  1.50737000   11.92974600    0.05315600
O                  3.45870200    9.94488900    0.43865100
O                  0.38988300    9.52713300    0.97231200
O                  2.04304400   11.51923300    2.77130300
Cl                 5.44546800    8.07572800   -0.77622000
Cl                 6.08462200   12.10984200   -4.41294600
Cl                -2.07271200    8.01636100    1.68649100
Cl                -4.22830800   10.77634500   -2.51980000
Cl                 3.23532800   12.56655300    5.29311900
Cl                 1.41444500   17.37360100    3.41458800
C                  2.77232500   12.60567100   -0.35654500
H                  3.25326500   12.95932700    0.55885500
H                  2.52894700   13.49532800   -0.95437800
C                  3.72911300   11.73222900   -1.12587300
C                  4.03758600   10.44336800   -0.63044500
C                  5.00511000    9.70740000   -1.34633800
C                  5.63278300   10.19496600   -2.48259200
H                  6.36656600    9.59341500   -2.99986000
C                  5.28996000   11.45999900   -2.93467500
C                  4.34628300   12.22810400   -2.27432700
H                  4.09481800   13.21427100   -2.64504200
C                  0.81955500   11.38038700   -1.15259300
H                  1.49312500   10.64008800   -1.59134900
H                  0.69542600   12.18225500   -1.89392200
C                 -0.51774000   10.74746600   -0.86976400
C                 -0.62291500    9.81382000    0.18692500
C                 -1.87888100    9.19720900    0.36696300
C                 -2.97093700    9.47172400   -0.44223500
H                 -3.91477500    8.97419700   -0.27044500
C                 -2.82037400   10.39790400   -1.46358800
C                 -1.61333900   11.03953000   -1.68260400
H                 -1.51988300   11.75898400   -2.48688000
C                  0.61369400   12.91432100    0.73240800
H                 -0.27981600   12.36782200    1.04426000
H                  0.29013100   13.66982700    0.00273200
C                  1.23163500   13.59963100    1.92341200
C                  1.89060600   12.81438400    2.89901400
C                  2.38829100   13.49834800    4.02879700
C                  2.24939100   14.86696600    4.20085400
H                  2.64708200   15.34895200    5.08256400
C                  1.59815400   15.59363600    3.21520400
C                  1.09513200   14.97877500    2.08115400
H                  0.59131200   15.56680300    1.32367100
Al                 1.98780300   10.23563800    1.48258500
O                  2.36877700    8.86775100    2.67675600
C                  3.26205600    7.75045600    2.61631200
C                  1.93792300    7.15602300    2.69765300
C                  4.21217500    7.66550100    3.78819500
H                  3.75678500    7.65922600    1.65038300
H                  1.34514000    7.03155000    1.80922800
H                  1.45676500    7.06876800    3.65576400
I                  2.25807600    4.36497200    2.74583300
H                  3.62916200    7.73261400    4.71354900
H                  4.67175900    6.67180800    3.76959900
C                  5.27683200    8.76762500    3.76243800
H                  5.85369600    8.69717100    2.83167600
H                  4.77589600    9.74176000    3.74617800
C                  6.23072400    8.70999800    4.96000900
H                  6.74039500    7.73856400    4.97355600
H                  5.64568900    8.75911000    5.88655500
C                  7.26986800    9.83551900    4.95723700
H                  7.93630800    9.77149500    5.82325900
H                  7.89081800    9.79729000    4.05611000
H                  6.78392900   10.81591700    4.98092200

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    

