%chk=Scan-TS2.chk
%nprocshared=12
%mem=22GB
#p opt=(modredundant,noeigentest) iop(1/8=10) freq=noraman b97d3/gen nosymm  pseudo=read

Scan

-1 1
 Al                -5.48229100    2.37534700    4.33230500
 O                 -3.89015400    2.73617200    3.31536900
 O                 -5.28919100    3.70532300    5.62188400
 N                 -6.40617300    4.04968400    3.00368400
 O                 -7.20071900    1.81997800    4.65878300
 O                 -5.30242500    0.88315200    2.65962300
 C                 -6.37002600    4.33207400    6.10224700
 C                 -7.24123300    5.03554100    5.22480600
 C                 -8.41331700    5.62372400    5.71258400
 C                 -8.73977000    5.56327200    7.07397700
 C                 -7.85367800    4.92678500    7.95557600
 C                 -6.68174300    4.32520800    7.48166600
 C                 -6.77692200    5.26102300    3.81409300
 H                 -9.08317200    6.12421300    5.00931900
 H                 -8.08105500    4.88722400    9.02422300
 C                 -8.40874500    2.34022800    4.45851800
 C                 -9.44473700    2.09131700    5.38872800
 C                -10.72757000    2.60605300    5.19303200
 C                -11.02213800    3.38094000    4.06069300
 C                -10.00074400    3.64133300    3.13894800
 C                 -8.70607000    3.13421000    3.31544000
 H                -11.50244300    2.40998700    5.93790000
 H                -10.20246800    4.26385000    2.26258900
 C                 -7.61094800    3.46978400    2.34071200
 C                 -3.38242200    4.00993200    3.16372400
 C                 -2.13049300    4.34132900    3.68910500
 C                 -1.62254300    5.63104600    3.49062000
 C                 -2.36544700    6.58222000    2.77534300
 C                 -3.62521600    6.23875700    2.26631800
 C                 -4.14751000    4.94909400    2.45047400
 H                 -0.64294100    5.89204800    3.89520500
 H                 -4.21730200    6.97570300    1.71805000
 C                 -5.48888500    4.52260600    1.91798300
 C                 -6.06386100   -0.16968900    2.27088900
 C                 -7.47329200   -0.10204000    2.31657000
 C                 -8.26364600   -1.18502200    1.92133200
 C                 -7.67690100   -2.36588900    1.45021800
 C                 -6.28229700   -2.43915300    1.39317200
 C                 -5.46742900   -1.37317100    1.80670100
 H                 -1.63772800   -1.83666900    0.65523700
 H                 -9.34983900   -1.09246500    1.98249400
 H                 -5.79821300   -3.35289100    1.04018200
 H                 -4.79220400   -0.51731600   -0.32090900
 Al                -3.59983600    1.38391300    1.97222100
 H                 -1.54276800   -0.95914300    2.19989900
 O                 -1.86120000    1.92201400    1.76694800
 N                 -3.22660500   -0.48874800    1.05659800
 O                 -4.32417900    2.11078300    0.43756800
 H                 -7.25610200    2.58811200    1.78864300
 C                 -0.93590800    1.51612000    0.90219500
 C                 -0.83647200    0.15420800    0.50675100
 C                  0.14449400   -0.23890900   -0.41166000
 C                  1.04665400    0.68714400   -0.95052900
 C                  0.95277200    2.03234300   -0.55847700
 C                 -0.02156400    2.44490500    0.35395400
 C                 -1.76438600   -0.84782300    1.13067700
 H                  0.19422900   -1.28979100   -0.71215800
 H                  1.64104100    2.77044600   -0.97787200
 C                 -3.68629000    2.00028300   -0.73653700
 C                 -3.40410100    3.13035600   -1.53073300
 C                 -2.72474600    2.98798000   -2.74551000
 C                 -2.31516200    1.72193800   -3.19144400
 C                 -2.60102900    0.59546400   -2.40912800
 C                 -3.28536300    0.71758300   -1.19435500
 H                 -2.49740500    3.87516900   -3.34148600
 H                 -2.27531800   -0.39507200   -2.73652100
 C                 -3.69633000   -0.47930300   -0.37968400
 H                 -3.35060400   -1.41425200   -0.85361800
 H                 -5.85801500    5.86028500    3.86634500
 H                 -7.52395500    5.84465500    3.24562600
 H                 -7.99581500    4.19016700    1.59369100
 C                 -3.97648600   -1.55481000    1.80855500
 H                 -3.72231200   -2.53409900    1.36734700
 H                 -3.59378100   -1.54281500    2.83453700
 H                 -5.35855400    3.69841700    1.20633700
 H                 -5.97183600    5.36462400    1.38690100
 O                 -4.64550300    1.00101900    5.30396000
 C                 -5.17113400    0.20952200    6.34115400
 C                 -6.12612600   -0.87184900    5.78163600
 H                 -4.32279700   -0.27999300    6.84194800
 C                 -7.34717900   -1.15341400    6.64219500
 H                 -7.85666000   -2.06876000    6.31326500
 H                 -8.03893200   -0.32008100    6.43424300
 C                 -5.88289700    1.02330800    7.44022700
 H                 -5.17006200    1.78247400    7.78276200
 H                 -6.73519300    1.55921400    7.01008500
 C                 -7.00621500   -1.19637900    8.13606000
 C                 -6.32627300    0.12308900    8.60989500
 H                 -6.33023300   -2.04935100    8.30367100
 H                 -7.91702400   -1.39865100    8.72077000
 H                 -7.01283900    0.69742600    9.25159700
 H                 -5.45238400   -0.12410500    9.23395600
 H                 -6.38951400   -0.66889900    4.74473100
 I                 -4.95399500   -2.84925500    5.48587500
 C                 -2.68095900    0.54376800    4.99315700
 O                 -2.18181000    0.64157700    6.06543200
 O                 -2.65707000    0.28764100    3.81481700
 H                 -9.66586500    6.01018100    7.43977500
 H                -12.02340900    3.78641700    3.90670900
 H                 -9.20432200    1.52023100    6.28480900
 H                 -5.99456500    3.82775500    8.16433300
 H                 -1.57033000    3.57860600    4.22585300
 H                 -8.28947000   -3.21273400    1.13772000
 H                 -7.95184500    0.79404300    2.68579900
 H                 -3.70176300    4.11096900   -1.15708100
 H                 -1.76874300    1.61437200   -4.12974400
 H                  1.80282900    0.36794300   -1.66974500
 H                 -0.11951200    3.48847100    0.65438000
 H                 -1.96916900    7.58733200    2.62069400
 
 B 95 77 S 8 0.034

C,H,O,N 0
6-31G*
****
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
****
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
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




