%chk=Isom-TS.chk
%nprocshared=8
%mem=30GB
#p opt=(ts,calcfc,noeigentest) iop(1/8=1) freq=noraman b97d3/gen pseudo=read nosymm

Ins-TS

-1 1
 Al                -6.86982900    2.44820700    3.89798000
 O                 -5.27495100    3.03734300    3.07741900
 O                 -6.91342600    3.34896000    5.47542700
 N                 -7.89820700    3.98997800    2.79693000
 O                 -8.35359500    1.40479700    4.01068600
 O                 -6.39711400    1.68832400    0.95665400
 C                 -6.79201600    4.66197500    5.63899600
 C                 -7.41527300    5.58196000    4.74961100
 C                 -7.23427400    6.96260000    4.89366300
 C                 -6.46334500    7.44429200    5.94976200
 C                 -5.88768000    6.58917700    6.88851700
 C                 -6.07671400    5.21578300    6.72652500
 C                 -8.40182200    5.04943600    3.74015700
 H                 -7.69284400    7.65398700    4.18894900
 H                 -5.30193900    6.97118300    7.71999200
 C                 -9.62198900    1.77140300    3.98085800
 C                -10.58759400    1.18897400    4.83691100
 C                -11.93821000    1.53754700    4.80072600
 C                -12.33962300    2.50992800    3.88245400
 C                -11.43543500    3.12636300    3.01913700
 C                -10.08475900    2.75415000    3.06254500
 H                -12.64908200    1.07005200    5.47683700
 H                -11.77523000    3.88356400    2.31390400
 C                 -9.08392100    3.34951800    2.10938000
 C                 -4.95471100    4.36813300    2.99472300
 C                 -3.92965200    4.94841200    3.75611300
 C                 -3.61069100    6.30562400    3.62273400
 C                 -4.37676200    7.08145300    2.75559100
 C                 -5.48834700    6.56808200    2.08893600
 C                 -5.78796900    5.21072300    2.23941800
 H                 -2.80287000    6.73754000    4.20617300
 H                 -6.13071000    7.21671600    1.49651200
 C                 -7.04810100    4.60200600    1.70687700
 C                 -6.87156000    1.00421000   -0.06826400
 C                 -7.61735000    1.57825400   -1.13823100
 C                 -8.18173500    0.83965000   -2.18127000
 C                 -7.97428400   -0.53602600   -2.20710300
 C                 -7.19342400   -1.16014400   -1.23836800
 C                 -6.65452300   -0.40282700   -0.19252200
 H                 -3.57840300   -2.34737800    1.24593500
 H                 -8.74942000    1.34040700   -2.96065900
 H                 -6.99803500   -2.23015600   -1.29363100
 H                 -4.50946300    0.26028700   -0.99045600
 Al                -4.71247200    1.48151700    1.93682800
 H                 -4.25893900   -1.59949200    2.71341000
 O                 -3.19884400    1.12927800    2.99693100
 N                 -4.43418900   -0.42812000    0.99111000
 O                 -3.85594800    2.44212200    0.62151500
 H                 -8.66407700    2.57415600    1.45933600
 C                 -2.14758800    0.35401900    2.77105500
 C                 -2.28401300   -0.94555300    2.20832800
 C                 -1.18803100   -1.79035200    2.00396100
 C                  0.08586500   -1.34828400    2.34917500
 C                  0.29333900   -0.07173500    2.86409400
 C                 -0.81613600    0.75575300    3.05868000
 C                 -3.65336000   -1.40817300    1.82099500
 H                 -1.32935400   -2.77667900    1.56334600
 H                  1.29143700    0.29029700    3.09415100
 C                 -2.69103300    2.01712600    0.15384300
 C                 -1.55305900    2.85475200    0.09596100
 C                 -0.30433600    2.40288900   -0.33012400
 C                 -0.19602200    1.07122200   -0.73439300
 C                 -1.28769800    0.20533500   -0.73662100
 C                 -2.53227900    0.67505600   -0.29932900
 H                  0.55759500    3.06418500   -0.32137700
 H                 -1.16481700   -0.83114700   -1.04532100
 C                 -3.75914400   -0.20864400   -0.34247100
 H                 -3.51122100   -1.19342400   -0.77272900
 H                 -8.81759400    5.87525400    3.13886400
 H                 -9.23500100    4.58677600    4.28618500
 H                 -9.56816800    4.10320500    1.46872700
 C                 -5.78644100   -1.07623300    0.82429100
 H                 -5.63630300   -2.12910200    0.53374000
 H                 -6.24937200   -1.05815200    1.81916800
 H                 -6.80873000    3.78898900    1.01983200
 H                 -7.65448400    5.35475100    1.17961400
 O                 -5.40774400    0.94942100    5.50647500
 C                 -4.70414800    0.62046300    6.75484900
 C                 -3.20256000    0.40283200    6.44875000
 H                 -4.85091300    1.54785700    7.30972600
 C                 -2.76096100   -1.04425600    6.56993600
 H                 -1.69271400   -1.14024100    6.33633900
 H                 -3.31364600   -1.56707700    5.77482200
 C                 -5.35475900   -0.55738600    7.49544500
 H                 -6.30189000   -0.21731700    7.93714300
 H                 -5.58905600   -1.35545300    6.78130000
 C                 -3.09901000   -1.67604800    7.94039200
 C                 -4.38806300   -1.08587000    8.56886600
 H                 -2.25768700   -1.52629200    8.63247900
 H                 -3.21001300   -2.76274700    7.80237000
 H                 -4.89537300   -1.84566700    9.18204300
 Cl                -6.20919200    9.22834200    6.11832300
 Cl                -5.38484100    4.12174500    7.97203600
 Cl               -14.08763900    2.98538500    3.82059400
 Cl               -10.04712300   -0.04685700    6.02366800
 Cl                 1.50847400   -2.44150800    2.08902900
 Cl                -0.49766800    2.41032200    3.65626400
 Cl                -1.71728600    4.55686400    0.64691200
 Cl                 1.42539400    0.44775700   -1.25414100
 Cl                -3.97295100    8.83091200    2.56274200
 Cl                -3.11231100    4.00863900    5.01732000
 Cl                -8.69870200   -1.51682000   -3.54522300
 Cl                -7.84465900    3.36906100   -1.25904900
 H                 -4.12308300   -0.26091100    9.24761100
 H                 -2.94479000    0.85614400    5.48852900
 I                 -1.93082600    1.67066600    7.85127000
 C                 -5.44781000    0.08982100    4.46356200
 O                 -5.93447400    0.75725200    3.40460400
 O                 -5.13778000   -1.08901700    4.47644500

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


