%chk=Al-ephx-ts2b-2_opt.chk
%nprocshared=8
%mem=18GB
#p opt=(TS,CalcFC,noeigentest) freq=noraman wb97xd/gen pseudo=read nosymm

Al-ephx-ts2b-2_opt

-1 1
 N                  1.55861300   12.09909800    0.07387200
 O                  3.51616200   10.19238100    0.22469100
 O                  0.79408700    9.37327000    0.62274500
 O                  1.13084700   11.30111200    2.71453900
 Cl                 5.69918800    8.67421900   -1.05443100
 Cl                 6.60278100   13.37060300   -3.65659800
 Cl                -1.47767300    7.53630700    1.00191900
 Cl                -3.75410300   10.53690000   -2.93561300
 Cl                 1.67157100   11.95861400    5.58599300
 Cl                 0.92097800   17.07279400    3.87124800
 C                  2.77143700   12.93541600   -0.11512600
 H                  3.12056100   13.21595200    0.88349200
 H                  2.48647900   13.86266500   -0.63281800
 C                  3.88378200   12.26692100   -0.87621100
 C                  4.19618900   10.91580300   -0.60492700
 C                  5.27808300   10.37194100   -1.32640500
 C                  6.01741400   11.09658600   -2.24070500
 H                  6.84195300   10.63432700   -2.76565600
 C                  5.67055300   12.41620200   -2.46872800
 C                  4.61113800   13.00197400   -1.80430300
 H                  4.35232500   14.03524200   -2.00464700
 C                  1.10475500   11.52100500   -1.21788300
 H                  1.90637200   10.88326300   -1.59167500
 H                  0.96063700   12.33329800   -1.94388600
 C                 -0.15671500   10.70850600   -1.10185800
 C                 -0.19683300    9.64278600   -0.17354500
 C                 -1.37575900    8.87461300   -0.15003000
 C                 -2.45386700    9.12684200   -0.97735200
 H                 -3.34147700    8.51178900   -0.92119700
 C                 -2.36925500   10.18549400   -1.86401700
 C                 -1.23895400   10.97714700   -1.93081200
 H                 -1.19580100   11.80079600   -2.63388200
 C                  0.47430600   12.94642800    0.62715200
 H                 -0.41215500   12.31461200    0.71299500
 H                  0.24736700   13.74886400   -0.08936400
 C                  0.79358000   13.51322000    1.97554500
 C                  1.08432800   12.57344300    2.98530700
 C                  1.30560600   13.08780900    4.27307600
 C                  1.25714700   14.44122800    4.55457200
 H                  1.44088500   14.79680500    5.55901400
 C                  0.97956800   15.32214300    3.52457900
 C                  0.74921400   14.87473000    2.23663400
 H                  0.52654500   15.58070800    1.44507900
 Al                 2.09685600   10.40130800    1.39154500
 C                  2.22219300    8.02186000    3.12245100
 C                  1.52780800    8.43920000    4.41559800
 C                  3.29449000    6.95321700    3.29672800
 H                  1.46547400    7.67164600    2.40979500
 H                  0.86400300    9.28001300    4.23518900
 H                  2.24155500    8.67917000    5.20044500
 I                  0.24332100    6.88044900    5.25743700
 H                  4.02672500    7.31111500    4.02844000
 H                  2.83283500    6.05012900    3.71096600
 O                  2.79890600    9.19439400    2.59225100
 C                  4.05860100   10.34520300    3.41003100
 O                  3.88037500   11.29439200    2.70644800
 O                  4.58665500    9.78564900    4.29118500
 C                  3.99609300    6.62606400    1.98264700
 H                  3.25639700    6.26747900    1.25482100
 H                  4.41432100    7.54412600    1.55952500
 C                  5.09468600    5.57897800    2.14803800
 H                  5.81847400    5.93477900    2.89146200
 H                  4.66184900    4.65787900    2.55906000
 C                  5.82071800    5.26688400    0.84214500
 H                  6.30789000    6.16261500    0.44730000
 H                  6.58651600    4.49695600    0.97833100
 H                  5.11834200    4.91335300    0.08062600
   
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    

