%chk=Scan3a-trans.chk
%nprocshared=12
%mem=22GB
#p opt=modredundant b97d3/gen pseudo=read nosymm

Scan3a-trans

-1 1
 Al                -5.11795600    7.03790600   -2.85234700
 N                 -6.88471800    7.20321100   -1.67017800
 O                 -4.11154000    7.56132400   -1.43537100
 O                 -5.60735400    5.34356500   -3.31206600
 O                 -3.41182200    6.64786900   -3.75852400
 O                 -5.69383600    8.32427400   -4.00628400
 C                 -4.35463300    7.84223300   -0.14669100
 C                 -3.27558200    7.84096500    0.76993700
 C                 -3.54560700    8.02201100    2.12781700
 C                 -4.84479600    8.22818300    2.61814600
 C                 -5.88741600    8.29747700    1.68788300
 C                 -5.65630200    8.13087500    0.31581500
 H                 -2.71356300    7.97229100    2.83042700
 H                 -6.90569800    8.49216100    2.03000300
 C                 -6.77884200    9.10922600   -3.99701800
 C                 -7.96096300    8.76949000   -3.29760600
 C                 -9.05437700    9.64635100   -3.30413400
 C                 -9.02962000   10.85460900   -4.00553700
 C                 -7.85172600   11.17488000   -4.70097000
 C                 -6.73474900   10.33770300   -4.70694900
 C                 -7.06086900    5.91094200   -0.92550700
 H                 -9.94886100    9.36757000   -2.74463100
 H                 -7.79761700   12.11765600   -5.24873700
 C                 -6.64896300    4.56144400   -3.00787800
 C                 -7.40106200    4.75968400   -1.82599800
 C                 -8.47568100    3.91614900   -1.52449500
 C                 -8.84111800    2.86289900   -2.36914500
 C                 -8.11894200    2.71160300   -3.56258500
 C                 -7.04530000    3.53878600   -3.90850500
 C                 -6.76202900    8.32321700   -0.68152000
 H                 -9.04254800    4.09502000   -0.60932600
 H                 -8.41271400    1.92708400   -4.26245200
 C                 -8.05341500    7.45667700   -2.57110100
 H                 -8.08862100    6.62356900   -3.28142500
 H                 -8.97817400    7.41376300   -1.97396100
 H                 -7.72833400    8.43756800   -0.16371500
 H                 -6.12163900    5.73981200   -0.38986500
 H                 -7.84854300    6.04550400   -0.16762900
 H                 -6.59734700    9.23524100   -1.26834400
 C                 -2.35825100    7.29006400   -3.91845900
 O                 -1.18816400    6.76268800   -4.09609800
 Al                 0.54151000    4.35984800   -0.31765500
 N                  1.37533000    4.75414600    1.71770400
 O                  1.34602500    5.97175400   -0.78691100
 O                  1.61374900    2.87791100   -0.37415800
 O                 -0.15528100    4.06935600   -1.97375300
 O                 -1.10428100    4.24839900    0.52633600
 C                  2.08008000    6.89962900   -0.17847700
 C                  3.01664700    7.66112600   -0.93180400
 C                  3.73167900    8.68430600   -0.30189300
 C                  3.59984100    8.96726100    1.06679000
 C                  2.75294500    8.14096400    1.81324900
 H                  4.43570300    9.26799100   -0.89836500
 H                  2.67670400    8.28353100    2.89296700
 C                 -1.60058000    4.35842400    1.75781400
 C                 -0.77509100    4.27992300    2.90411700
 C                 -1.31312100    4.49269900    4.17827800
 C                 -2.67599300    4.74988000    4.36506200
 C                 -3.49469300    4.75525200    3.22538800
 C                 -2.99537800    4.55353500    1.93587300
 C                  2.83145100    4.41355300    1.72949100
 H                 -0.64685900    4.45033300    5.04233200
 H                 -4.56433800    4.93616800    3.34038200
 C                  2.47143800    2.27757000    0.44108000
 C                  3.09790900    2.94864000    1.51799700
 C                  3.97549500    2.25287100    2.36029100
 C                  4.27699200    0.90257400    2.15844100
 C                  3.65336300    0.25114600    1.07909700
 C                  2.76196500    0.90213200    0.22523800
 C                  1.17189700    6.19610100    2.05893900
 H                  4.43414700    2.78820100    3.19413700
 H                  3.86435600   -0.80616100    0.90405700
 C                  0.66926300    3.91418600    2.73056700
 H                  0.76529800    2.87427300    2.39669600
 H                  1.20007200    3.99672900    3.69459300
 H                  1.40945400    6.34810400    3.12533100
 H                  3.30187200    5.00738800    0.93809100
 H                  3.26874100    4.74406100    2.68714800
 H                  0.10176600    6.39265400    1.93832800
 C                 -1.24563400    4.72184700   -2.53583100
 C                 -2.86234500    2.97060100   -3.72305500
 H                 -1.48900200    5.63863000   -1.97212700
 C                 -0.84691700    5.22579900   -3.98078400
 C                 -1.46711900    4.49369100   -5.17584100
 C                 -2.84984100    3.87895900   -4.97454000
 H                 -0.76540800    3.67956200   -5.40358700
 H                 -3.11338300    3.31118100   -5.87768000
 H                 -3.60797000    4.65141100   -4.84058400
 O                 -2.44797300    8.61615200   -3.87164000
 C                 -1.56370400    9.71813600   -4.31314700
 C                 -0.06994000    9.59475200   -3.93902600
 H                 -1.97633700   10.51735000   -3.69414700
 C                 -0.99030400    9.29624700   -6.82411300
 C                  0.78284800    8.90928800   -4.99591000
 C                  0.50443200    9.37651600   -6.42832800
 H                  0.56823200    7.84184500   -4.90631800
 H                  0.81915000   10.42286500   -6.52443700
 H                  1.12383800    8.79825100   -7.12235500
 C                 -6.33614400    3.37925900   -5.22809300
 H                 -6.06532300    4.35587600   -5.64363300
 H                 -5.40180700    2.81660000   -5.11691800
 H                 -6.96921800    2.84385900   -5.94610400
 C                 -9.96676600    1.92007000   -2.01085200
 H                -10.52246700    1.60125600   -2.90256100
 H                 -9.58895000    1.00994200   -1.52066000
 H                -10.67769700    2.39119100   -1.32034200
 C                -10.21831400   11.78859500   -4.01913600
 H                 -9.94370900   12.79657600   -3.67683800
 H                -10.63788800   11.89459900   -5.03042700
 H                -11.01847600   11.42086200   -3.36552200
 C                 -5.10423200    8.32839700    4.10314700
 H                 -5.12847600    7.33240600    4.56926200
 H                 -4.31622700    8.90021000    4.61071500
 H                 -6.06492300    8.81660300    4.31110200
 C                 -1.87883400    7.61964900    0.26275100
 H                 -1.67071800    6.55350900    0.11581100
 H                 -1.74429700    8.10337600   -0.70704600
 H                 -1.13505400    8.01636600    0.96211100
 C                 -5.46859200   10.70827800   -5.42915000
 H                 -4.62328900   10.73011000   -4.73055900
 H                 -5.22097200    9.95955100   -6.19339100
 H                 -5.55641200   11.68839500   -5.91222800
 C                  3.27255700    7.30558800   -2.37233600
 H                  3.52353100    6.24109300   -2.46835000
 H                  2.38913300    7.46586300   -2.99761500
 H                  4.09671600    7.90273800   -2.78138300
 C                  2.07869100    0.19978800   -0.91833000
 H                  0.98711200    0.25138700   -0.81349100
 H                  2.30666900    0.69281000   -1.87245000
 H                  2.38363700   -0.85240600   -0.97676200
 C                  4.35105600   10.11205900    1.70620100
 H                  5.34905300   10.23468900    1.26429000
 H                  3.81965400   11.06753100    1.57669000
 H                  4.47712000    9.95262800    2.78475800
 C                 -3.90980400    4.51172500    0.74423900
 H                 -3.59910100    5.21846500   -0.03037000
 H                 -3.90018300    3.51889700    0.27664600
 H                 -4.93654900    4.74524800    1.04578600
 C                 -3.24029800    5.04312500    5.73660200
 H                 -3.23111000    6.12197000    5.95693500
 H                 -4.28168800    4.70557400    5.82116700
 H                 -2.65989200    4.54495200    6.52426200
 C                  5.24063800    0.16294700    3.05885100
 H                  4.79883300   -0.76490300    3.45027800
 H                  6.16121400   -0.11972500    2.52558300
 H                  5.53379300    0.78014000    3.91729400
 C                  0.66331900    5.28033300   -4.13202600
 H                  1.11156000    5.85571000   -3.32281000
 H                  1.04412700    4.26124100   -4.04471400
 H                  0.93617500    5.69169200   -5.11308900
 H                 -1.45236300    5.17090400   -6.03565800
 C                 -2.52052200    3.83694900   -2.49841100
 H                 -3.38287000    4.49320900   -2.35231600
 H                 -2.42086400    3.22016900   -1.60198200
 H                  1.83929600    9.05044400   -4.74265800
 C                 -1.81803100   10.06906100   -5.78396200
 H                 -1.56172200   11.13083800   -5.87506500
 H                 -2.88825700    9.99054300   -5.97873400
 C                  0.17607100    9.14475700   -2.51516100
 H                 -0.47674500    9.68072800   -1.82053100
 H                 -0.01558800    8.07188500   -2.42369800
 H                  1.21301700    9.32643600   -2.22463500
 Cl                 0.48194500   11.48414300   -3.95792900
 C                  2.00521200    7.11888900    1.21808400
 C                 -2.06191900    1.69358900   -3.93462800
 C                 -0.87282200    1.44318400   -3.36645400
 C                 -2.72317500    0.68476700   -4.84955700
 H                 -0.36184300    0.49800100   -3.56148000
 H                 -0.38927500    2.16077700   -2.70420900
 H                 -3.71327700    0.39668000   -4.46317000
 H                 -2.89166600    1.09531100   -5.85651400
 H                 -2.11581600   -0.22221600   -4.95217500
 H                 -3.90598200    2.64990000   -3.57489400
 C                 -1.51409900    7.90425000   -7.17554100
 C                 -2.76614400    7.49483000   -6.92139200
 C                 -0.57077500    7.02174000   -7.95800500
 H                 -3.48639900    8.07289100   -6.35106700
 H                 -3.10969600    6.51931800   -7.26036100
 H                 -0.13386600    7.56264400   -8.81067300
 H                  0.26708800    6.68026000   -7.33430000
 H                 -1.08593200    6.13454300   -8.33990400
 H                 -1.07601300    9.86167100   -7.76913500
 
B 83 46 S 5 -0.20600

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        
****
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        


