%chk=TS3.chk
%nprocshared=8
%mem=28GB
#p opt=(calcfc,ts,noeigentest) iop(1/8=1) freq=noraman b97d3/gen nosymm pseudo=read

Scan

-1 1
 Al                -5.84880300    2.80352900    3.66419500
 O                 -4.25730400    3.32803800    2.76557800
 O                 -5.28378400    3.59154900    5.23396300
 N                 -6.73853400    4.60261300    2.87504700
 O                 -7.48790100    2.19538500    4.22513500
 O                 -5.58837700    1.28689100    2.46433000
 C                 -6.15898400    4.30853300    5.95688700
 C                 -6.93079100    5.31789000    5.32978500
 C                 -7.91468900    5.99709000    6.05029900
 C                 -8.15489800    5.71284100    7.39951900
 C                 -7.32702700    4.77022500    8.02685100
 C                 -6.32170900    4.07653200    7.34232400
 C                 -6.58940300    5.69932000    3.91334900
 H                 -8.52933800    6.73761500    5.53802700
 H                 -7.48086000    4.55160600    9.08557800
 C                 -8.60944400    2.87397300    4.48787000
 C                 -9.38914400    2.51877800    5.61747800
 C                -10.56377000    3.22298500    5.88988900
 C                -11.01173500    4.28421100    5.08899500
 C                -10.21995100    4.63918700    3.99334900
 C                 -9.03636600    3.96022700    3.68504300
 H                -11.13820100    2.94806900    6.77633100
 H                -10.50971900    5.49087600    3.37481000
 C                 -8.18893500    4.43861400    2.54022500
 C                 -3.79429800    4.58757200    2.55001500
 C                 -2.56970600    5.02943700    3.08772900
 C                 -2.14109200    6.32206600    2.74644400
 C                 -2.94021800    7.14343200    1.95525100
 C                 -4.20466400    6.75464000    1.52904300
 C                 -4.63481000    5.46102500    1.84495300
 H                 -1.19132000    6.69216300    3.12279500
 H                 -4.84694700    7.44032700    0.98366700
 C                 -6.03555600    4.99387900    1.58598500
 C                 -6.21424400    0.09577800    2.21535100
 C                 -7.58082100    0.05983300    1.83727700
 C                 -8.24515500   -1.16771700    1.75119600
 C                 -7.59301100   -2.39091400    1.93304600
 C                 -6.20961700   -2.33973100    2.09750800
 C                 -5.50153300   -1.13203900    2.21753000
 H                 -1.57618000   -1.66955000    1.63128600
 H                 -9.30481300   -1.15947300    1.49185100
 H                 -5.64384500   -3.27077500    2.13809900
 H                 -4.59413000   -0.65375400   -0.03085900
 Al                -3.63194900    1.65191900    2.05683700
 H                 -1.63779700   -0.40268500    2.87997100
 O                 -1.88955500    2.20177500    1.74918100
 N                 -3.20451600   -0.31096900    1.48790700
 O                 -4.28483000    2.10254600    0.32903600
 H                 -8.23166200    3.75489800    1.68946200
 C                 -0.92292800    1.62757800    1.03758300
 C                 -0.78092700    0.22156800    1.00887600
 C                  0.22142600   -0.37178500    0.23904400
 C                  1.10934800    0.39913700   -0.52151800
 C                  0.95016800    1.79359900   -0.49072300
 C                 -0.04125700    2.42439900    0.26674800
 C                 -1.74853000   -0.59648600    1.80659300
 H                  0.29676300   -1.46104200    0.21805300
 H                  1.61177900    2.41450200   -1.09822900
 C                 -3.55256500    1.81716800   -0.74692300
 C                 -3.24346300    2.81627400   -1.70234600
 C                 -2.39272700    2.49464600   -2.76423800
 C                 -1.84496400    1.21246300   -2.92982300
 C                 -2.20759700    0.22280300   -2.00961900
 C                 -3.05061000    0.50660800   -0.93309900
 H                 -2.11976400    3.28166900   -3.47051800
 H                 -1.79202000   -0.78067500   -2.10810700
 C                 -3.50312900   -0.56128100    0.02491900
 H                 -3.06201800   -1.53365600   -0.24142400
 H                 -5.53898500    5.99749600    3.88599300
 H                 -7.19604500    6.55740300    3.58599700
 H                 -8.56645700    5.41289700    2.19049300
 C                 -3.99913400   -1.27363800    2.30709400
 H                 -3.74018000   -2.28934200    1.97048900
 H                 -3.62208500   -1.19892900    3.32678300
 H                 -6.02569600    4.10340400    0.94619400
 H                 -6.61791000    5.78673300    1.09439400
 O                 -4.57641900    0.30439000    5.62478500
 C                 -4.72253100   -0.86660700    6.46566200
 C                 -5.42914100   -1.92903100    5.59973100
 H                 -3.72867500   -1.22378600    6.74371900
 C                 -6.93434600   -1.87493000    5.71037000
 H                 -7.39513400   -2.57338200    5.00483100
 H                 -7.19669200   -0.86480600    5.36185300
 C                 -5.56626500   -0.45665900    7.67935400
 H                 -4.91356200   -0.04623300    8.45793300
 H                 -6.23145000    0.35355400    7.36331100
 C                 -7.43400100   -2.10321600    7.15338800
 C                 -6.40965400   -1.62347500    8.21095800
 H                 -7.63802700   -3.17020900    7.30373100
 H                 -8.38556200   -1.57201300    7.28398200
 H                 -6.93000300   -1.31606300    9.12733700
 H                 -5.74799200   -2.45495000    8.48311600
 H                 -5.10498100   -1.84495200    4.56949800
 C                 -3.39866300    0.38848100    4.86489200
 O                 -2.43244600   -0.32352600    5.11315200
 O                 -3.53931200    1.26387400    3.93857400
 C                 -5.40341800    3.10457800    8.03637400
 H                 -5.07755500    2.32686600    7.34212600
 H                 -4.49546600    3.61509600    8.39277200
 H                 -5.88919500    2.64314700    8.90542500
 C                 -8.88682500    1.43242400    6.52484000
 H                 -8.80130600    0.47912900    5.98973400
 H                 -7.88256600    1.68510100    6.88512400
 H                 -9.54858300    1.29687600    7.38825300
 C                 -9.31049100    6.35349200    8.13132700
 H                -10.23549200    5.77610600    7.98063400
 H                 -9.12510400    6.40722200    9.21198100
 H                 -9.50147700    7.37224000    7.76889900
 C                -12.29685400    5.01618100    5.40018100
 H                -13.15824700    4.57147100    4.87774200
 H                -12.51903700    4.99029700    6.47456200
 H                -12.23940500    6.06940400    5.09589600
 C                 -8.31114500    1.30095000    1.41151200
 H                 -8.83849100    1.77335200    2.24374000
 H                 -7.59798200    2.01254100    0.98499400
 H                 -9.04687000    1.05162800    0.63717500
 C                 -8.34105600   -3.70185900    1.90977100
 H                 -8.78238400   -3.92300300    2.89314000
 H                 -9.16197300   -3.68312900    1.18121700
 H                 -7.67642800   -4.53634600    1.65519300
 C                 -0.24551000    3.91482300    0.24534900
 H                 -1.25306800    4.15312700   -0.11507300
 H                 -0.17070400    4.34603100    1.25172000
 H                  0.48710000    4.40664700   -0.40595300
 C                 -3.80416600    4.20081700   -1.50968800
 H                 -4.90084000    4.20156200   -1.60018600
 H                 -3.58001600    4.57414400   -0.50370600
 H                 -3.39613000    4.90231500   -2.24755000
 C                 -0.82666800    0.93125700   -4.00936300
 H                 -0.97196500    1.58152600   -4.88220300
 H                  0.19445100    1.10023800   -3.63448700
 H                 -0.87820300   -0.11116800   -4.35114300
 C                  2.20530600   -0.24896000   -1.33655900
 H                  2.53332400    0.40629100   -2.15380500
 H                  3.09248400   -0.47772000   -0.72494500
 H                  1.86685700   -1.19416500   -1.78237700
 C                 -1.79428900    4.17269400    4.04869400
 H                 -1.31603200    3.34393700    3.51827300
 H                 -1.03601000    4.76842200    4.56944500
 H                 -2.48222900    3.73151100    4.77811500
 Cl                -4.81170800   -3.67559200    6.06364900
 C                 -2.43155984    8.54980519    1.58785295
 H                 -2.84565519    8.84412231    0.64615105
 H                 -2.73176775    9.24614928    2.34275701
 H                 -1.36383837    8.53629896    1.51938084

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
****

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





