%chk=Scan-2.chk
%nprocshared=12
%mem=22GB
#p opt=modredundant b97d3/gen pseudo=read nosymm

Scan-2

-1 1
 Al                -6.63536200    2.56078700    4.00049000
 O                 -5.14792300    3.13174600    2.93901200
 O                 -6.25891200    3.61948100    5.45475900
 N                 -7.91377300    3.88251200    3.05428600
 O                 -8.03439800    1.51486300    4.53330800
 O                 -6.26653400    1.94921800    0.86518400
 C                 -6.54800900    4.90762300    5.60287200
 C                 -7.64406400    5.54093600    4.94758000
 C                 -7.89520600    6.91060000    5.10483600
 C                 -7.06479600    7.67249700    5.92103300
 C                 -5.98506100    7.10408400    6.59628200
 C                 -5.75296300    5.73843000    6.43252200
 C                 -8.58559500    4.71692800    4.11212400
 H                 -8.72986700    7.37765900    4.58383100
 H                 -5.33150000    7.70259800    7.22487900
 C                 -9.32106500    1.51210400    4.25655300
 C                -10.22799800    0.73791600    5.02446900
 C                -11.60028300    0.71019600    4.78078200
 C                -12.09521400    1.49417300    3.73671500
 C                -11.25846900    2.28465100    2.95139200
 C                 -9.87873500    2.28737700    3.19935800
 H                -12.25942500    0.10139400    5.39368200
 H                -11.67190200    2.88950400    2.14544300
 C                 -8.95614600    3.07843500    2.30898700
 C                 -4.89658500    4.47947900    2.91793100
 C                 -3.72000100    5.03446500    3.44660200
 C                 -3.52123700    6.41870400    3.48618500
 C                 -4.54023700    7.24609800    3.01872100
 C                 -5.74341600    6.73809000    2.53693500
 C                 -5.92378200    5.34945700    2.50190700
 H                 -2.60590300    6.82625900    3.90534700
 H                 -6.54522100    7.40716800    2.23312300
 C                 -7.21257100    4.73968200    2.02973600
 C                 -6.74291800    1.41909500   -0.24604400
 C                 -7.34090400    2.16839500   -1.29721800
 C                 -7.91001400    1.58989700   -2.43445300
 C                 -7.86605700    0.20415200   -2.56559000
 C                 -7.24709600   -0.59166400   -1.60463400
 C                 -6.69867500    0.01068900   -0.46720800
 H                 -4.05055600   -2.39740200    1.09339100
 H                 -8.35855100    2.21534000   -3.20147300
 H                 -7.18477000   -1.67087000   -1.73762400
 H                 -4.45726500    0.34421500   -1.14733200
 Al                -4.61635900    1.55277300    1.82776300
 H                 -4.63890800   -1.54912500    2.54657500
 O                 -3.13776400    0.98255400    2.88330100
 N                 -4.57992700   -0.36802100    0.82018600
 O                 -3.61143500    2.39684700    0.53337600
 H                 -8.38893700    2.41712600    1.64095300
 C                 -2.24896600    0.01746300    2.72090000
 C                 -2.57963900   -1.22265600    2.10010800
 C                 -1.64097400   -2.24176900    1.90967100
 C                 -0.33268100   -2.05775200    2.34535500
 C                  0.05666200   -0.87794800    2.97154700
 C                 -0.89823900    0.12607300    3.15255200
 C                 -3.99238300   -1.45527200    1.66649400
 H                 -1.93169900   -3.16758000    1.41458900
 H                  1.07921800   -0.72473100    3.30496700
 C                 -2.48949600    1.82767400    0.11144200
 C                 -1.24946600    2.50880300    0.09726100
 C                 -0.05244800    1.89365000   -0.27209400
 C                 -0.10031500    0.55768500   -0.67333900
 C                 -1.29610700   -0.15324600   -0.73225900
 C                 -2.48501600    0.47897400   -0.34908400
 H                  0.88646500    2.43869200   -0.22730000
 H                 -1.30059400   -1.19609900   -1.04330300
 C                 -3.81308500   -0.22992800   -0.47066300
 H                 -3.67642200   -1.23486300   -0.90497100
 H                 -9.32506700    5.36544600    3.61432200
 H                 -9.14123400    4.01733100    4.74997400
 H                 -9.53893000    3.76998800    1.67995800
 C                 -5.99434700   -0.81840200    0.56018000
 H                 -5.97508400   -1.87182300    0.23442200
 H                 -6.50319100   -0.76829600    1.53215600
 H                 -6.99333700    4.06843000    1.19834000
 H                 -7.91653100    5.51465700    1.68928400
 O                 -5.25741000    1.18667600    5.37750400
 C                 -4.62844800    0.98698400    6.69409300
 C                 -3.12079200    0.70667000    6.49536200
 H                 -4.78259600    1.97350300    7.13432900
 C                 -2.73508200   -0.73792900    6.75702300
 H                 -1.65954100   -0.88120400    6.59191300
 H                 -3.25818600   -1.31096900    5.97654300
 C                 -5.35572300   -0.10059500    7.49844800
 H                 -6.31293600    0.30219100    7.85663100
 H                 -5.58321700   -0.94707800    6.83930200
 C                 -3.16164300   -1.24232900    8.15405600
 C                 -4.46664200   -0.57350700    8.66109400
 H                 -2.35366400   -1.04970300    8.87455500
 H                 -3.29203200   -2.33431700    8.10279600
 H                 -5.03177700   -1.27309700    9.29501000
 Cl                -7.38654100    9.44438900    6.10512400
 Cl                -4.36992300    5.00164800    7.30027600
 Cl               -13.87669000    1.48884400    3.40731300
 Cl                -9.57309700   -0.24881400    6.37667000
 Cl                 0.88929500   -3.37122700    2.08458100
 Cl                -0.32897800    1.61597800    3.97526500
 Cl                -1.20415800    4.23004500    0.60877100
 Cl                 1.44598000   -0.27932800   -1.11634400
 Cl                -4.31420200    9.03691200    3.09974700
 Cl                -2.49090600    3.98145800    4.14841700
 Cl                -8.60094500   -0.56727400   -4.02973100
 Cl                -7.35880200    3.97399300   -1.24321200
 H                 -4.21610600    0.29077500    9.29451700
 H                 -2.79026300    1.07432900    5.52105500
 I                 -1.89809600    2.04259300    7.87747100
 C                 -5.29273800    0.23020500    4.40910400
 O                 -5.79906400    0.84118700    3.32778700
 O                 -4.98298100   -0.93855500    4.52192100
 
A 3 1 108 S 6 -1.160

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        
****
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


