%chk=Scan4a-cis.chk
%nprocshared=12
%mem=22GB
#p opt=modredundant b97d3/gen pseudo=read nosymm

Scan4a-cis

-1 1
 N                  2.05502100   11.87205900   -0.16238700
 O                  3.78290200   10.18138700   -1.50263900
 O                  1.23563300    9.19677200   -1.02566600
 O                  0.33688800   11.38219100   -2.40519100
 C                  3.22050400   12.80623300   -0.28844600
 H                  3.05495200   13.37616100   -1.20969500
 H                  3.18157900   13.51632100    0.55435800
 C                  4.56733900   12.12266000   -0.29893300
 C                  4.76208600   10.86150600   -0.92456100
 C                  6.05708800   10.27015900   -0.86095800
 C                  7.10223400   10.95105800   -0.23693800
 H                  8.08564200   10.47711800   -0.20218700
 C                  6.92839000   12.21044600    0.36048600
 C                  5.64490400   12.76284700    0.32827300
 H                  5.46759400   13.72663600    0.81063000
 C                  2.23731400   10.96271500    1.02687900
 H                  3.16031900   10.40582500    0.85216700
 H                  2.38412800   11.58904300    1.92063600
 C                  1.07578700   10.02855000    1.23044100
 C                  0.62077700    9.21791200    0.15506200
 C                 -0.55337300    8.43838800    0.35457800
 C                 -1.15069600    8.40167300    1.61769700
 H                 -2.04833900    7.79336000    1.74774000
 C                 -0.66709200    9.14507000    2.70606000
 C                  0.43279800    9.97669300    2.47383900
 H                  0.80433000   10.61305400    3.27956200
 C                  0.79433400   12.67229500    0.01688700
 H                  0.01781700   11.94352200    0.27238400
 H                  0.93081700   13.34278000    0.88101900
 C                  0.37289200   13.43835700   -1.20184400
 C                  0.10083100   12.69093500   -2.37385800
 C                 -0.42579100   13.36200700   -3.50838600
 C                 -0.63690100   14.74105600   -3.44055100
 H                 -1.03030100   15.25080900   -4.32325100
 C                 -0.34347800   15.49967300   -2.29276700
 C                  0.16401600   14.82203200   -1.17860600
 H                  0.39222700   15.37654900   -0.26569700
 Al                 1.99982000   10.67036600   -1.88079700
 C                  2.84383900   11.35586800   -4.25225100
 O                  2.79838900   12.06282300   -3.22297900
 O                  3.10137300   11.48864400   -5.41755600
 C                 -1.31512600    9.05319800    4.06850200
 H                 -2.40518500    8.94381400    3.98785000
 H                 -0.94426600    8.18716600    4.63904900
 H                 -1.11080100    9.94960600    4.66817600
 C                 -1.17634500    7.73572600   -0.82114100
 H                 -1.33449500    8.44685000   -1.64172100
 H                 -0.53939300    6.93880800   -1.21431700
 H                 -2.13581000    7.28313400   -0.54545800
 C                  6.24979200    8.89996200   -1.45504900
 H                  5.46445400    8.21842600   -1.10707900
 H                  6.17354000    8.92097700   -2.54976400
 H                  7.22942800    8.48618400   -1.18609200
 C                 -0.69943700   12.56831700   -4.75931000
 H                  0.23766900   12.22988400   -5.22185400
 H                 -1.27605100   11.66380000   -4.52856800
 H                 -1.24954500   13.16761200   -5.49568600
 C                 -0.56766200   16.99517900   -2.27513700
 H                  0.04134300   17.50603900   -3.03597800
 H                 -1.61802200   17.25261800   -2.47822800
 H                 -0.30442500   17.42271300   -1.29945800
 C                  8.08730300   12.93746400    1.00341800
 H                  8.72773000   13.42837800    0.25383400
 H                  7.73565100   13.71665400    1.69181000
 H                  8.72780000   12.25022700    1.57371600
 O                  2.31839700    9.93771400   -3.75066300
 C                  3.00755800    8.68177100   -3.95974200
 H                  3.25918300    8.34279100   -2.95124000
 C                  2.00983100    7.65327700   -4.55793500
 C                  4.32578100    8.76438500   -4.74095100
 C                  1.92565500    7.73857500   -6.08199900
 C                  0.65128700    7.72974900   -3.88438000
 C                  4.21523400    8.76967500   -6.28096600
 H                  4.90644200    7.88763100   -4.42762300
 H                  4.88304600    9.64302700   -4.40190400
 C                  3.29550300    7.63230600   -6.75827000
 H                  1.47994900    8.71785300   -6.30669300
 H                  1.23808200    6.96781700   -6.44483800
 H                  0.76064200    7.71624100   -2.79865600
 H                  0.18755300    8.68638400   -4.14044400
 H                  0.00854800    6.91318700   -4.22178400
 C                  5.59811400    8.73700700   -6.90699800
 H                  3.74465300    9.71472900   -6.56359300
 H                  3.17848200    7.68720300   -7.84936500
 H                  3.73901400    6.65283000   -6.53352800
 C                  6.12353300    9.84423500   -7.45169600
 C                  6.36590200    7.43665900   -6.86621500
 H                  7.12736000    9.85041000   -7.87752500
 H                  5.56711700   10.77993700   -7.46701100
 H                  6.41264600    7.02935500   -5.84672400
 H                  5.88094600    6.66905200   -7.48588400
 H                  7.39157100    7.56930700   -7.22888000
 H                  3.02248200    6.61624600   -1.86112800
 C                  3.24733900    5.89262600   -1.07132000
 C                  4.05488700    4.78025400   -1.72509300
 C                  1.93806700    5.43150000   -0.42803900
 H                  3.87760800    6.41476400   -0.34364400
 C                  3.22543700    3.78747800   -2.57996800
 C                  5.30823000    5.26520100   -2.42603900
 C                  1.07758900    4.63879200   -1.42873200
 H                  2.16756600    4.80611600    0.44316300
 H                  1.39307600    6.31122100   -0.06941300
 O                  3.10402400    4.21644500   -3.97528000
 H                  3.82640000    2.88157700   -2.69382100
 C                  1.87128700    3.42665400   -1.96569600
 H                  5.89056200    4.42487900   -2.81805000
 H                  5.01004600    5.90694900   -3.26072500
 H                  5.92917900    5.84456400   -1.73739000
 C                 -0.25904400    4.16702500   -0.87484800
 H                  0.85263500    5.29813700   -2.27525400
 C                  2.21475700    5.17075200   -4.40477600
 H                  2.06486400    2.72953600   -1.14111800
 H                  1.28173700    2.89568000   -2.72078400
 C                 -1.33960900    4.12385800   -1.66661400
 C                 -0.31052800    3.72918400    0.56687400
 O                  1.20110200    4.89381800   -5.00130100
 O                  2.71701100    6.38469800   -4.15776700
 H                 -1.29416000    4.46106900   -2.70110800
 H                 -2.29997400    3.76002700   -1.30275400
 H                  0.47287900    2.99224200    0.79495900
 H                 -0.14453900    4.58417800    1.23684000
 H                 -1.28327800    3.28725000    0.81006400
 Cl                 4.68809500    3.63604000   -0.26581100
 
B 66 39 S 5 0.08100

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        


