File: Huz-III

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ergo 3.5-1
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file content (280 lines) | stat: -rwxr-xr-x 14,157 bytes parent folder | download | duplicates (3)
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$Basis = HIII

$Elements supported
$H C N O F P S 
$
$  REFERENCE
$
a 1
$ HYDROGEN     (6s,2p) -> [4s,2p]                                
$ S-TYPE FUNCTIONS
    6    4    0
     68.1600000  0.00255000  0.00000000  0.00000000  0.00000000 
     10.2465000  0.01938000  0.00000000  0.00000000  0.00000000
      2.3464800  0.09280000  0.00000000  0.00000000  0.00000000              
      0.6733200  0.00000000  1.00000000  0.00000000  0.00000000             
      0.2246600  0.00000000  0.00000000  1.00000000  0.00000000         
      0.0822170  0.00000000  0.00000000  0.00000000  1.00000000        
$ P-TYPE FUNCTIONS
    2    2    0
     1.30000000  1.00000000  0.000000000          
     0.33000000  0.00000000  1.000000000             
a 6
$ CARBON       (11s,7p,2d) -> [7s,6p,2d]                          
$ S-TYPE FUNCTIONS
   11    7    0
 16371.07400000  0.000226418 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000    
  2426.99250000  0.001784468 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000     
   544.54418000  0.009490157 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000     
   150.80487000  0.039660515 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000     
    47.70814300  0.131340260 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000     
    16.45724100  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000     
     6.08455780  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000      
     2.38246310  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000     
     0.66198660  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000     
     0.24698997  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000     
     0.09498730  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000     
$ P-TYPE FUNCTIONS
    7    6    0
    40.79042300  0.004096975 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     9.50346330  0.027584766 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     2.94083570  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.07511150  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.42670240  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.17481926  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.07113054  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    2    2    0
     1.40000000  1.000000000 0.00000000      
     0.35000000  0.000000000 1.00000000      
a 7
$ NITROGEN     (11s,7p,2d) -> [7s,6p,2d]                          
$ S-TYPE FUNCTIONS
   11    7    0
 23274.85700000  0.000215213 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0         
  3468.18300000  0.001692144 0.0         0.0         0.0         0.0         0.0       
     0.0         
   777.98843000  0.008994065 0.0         0.0         0.0         0.0         0.0         
     0.0        
   215.71976000  0.037730386 0.0         0.0         0.0         0.0         0.0         
     0.0        
    68.07803100  0.126671100 0.0         0.0         0.0         0.0         0.0         
     0.0         
    23.42439700  0.000000000 1.0         0.0         0.0         0.0         0.0         
     0.0       
     8.66937660  0.000000000 0.0         1.0         0.0         0.0         0.0         
     0.0       
     3.42175330  0.000000000 0.0         0.0         1.0         0.0         0.0         
     0.0       
     0.93125652  0.000000000 0.0         0.0         0.0         1.0         0.0         
     0.0       
     0.34656886  0.000000000 0.0         0.0         0.0         0.0         1.0         
     0.0       
     0.13311530  0.000000000 0.0         0.0         0.0         0.0         0.0         
     1.0       
$ P-TYPE FUNCTIONS
    7    6    0
    60.31724000  0.003976577 0.00        0.00        0.00        0.00        0.00            
    14.10081100  0.027641966 0.00        0.00        0.00        0.00        0.00            
     4.38771790  0.000000000 1.00        0.00        0.00        0.00        0.00            
     1.60827170  0.000000000 0.00        1.00        0.00        0.00        0.00            
     0.63885442  0.000000000 0.00        0.00        1.00        0.00        0.00            
     0.26035829  0.000000000 0.00        0.00        0.00        1.00        0.00            
     0.10396545  0.000000000 0.00        0.00        0.00        0.00        1.00            
$ D-TYPE FUNCTIONS
    2    2    0
     1.4000      1.000       0.000
     0.3500      0.000       1.000
a 8
$ OXYGEN       (11s,7p,2d) -> [7s,6p,2d]                          
$ S-TYPE FUNCTIONS
   11    7    0
 30664.50300000  0.000214139 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0        
  4573.20140000  0.001677982 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.0        
  1029.55240000  0.008881474 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.0        
   285.90474000  0.037281336 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.0        
    90.36965300  0.125188670 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.0        
    31.21957800  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.0        
    11.60776600  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000 
     0.0       
     4.59275950  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000 
     0.0       
     1.27117160  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000 
     0.00000000
     0.47214017  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000 
     0.00000000
     0.17896534  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     1.000000000
$ P-TYPE FUNCTIONS
    7    6    0
    78.70294300  0.004241602 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
    18.40926100  0.029868457 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     5.75308350  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     2.11071140  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.83712087  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.33907630  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.13226310  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    2    2    0
     1.4000      1.0         0.0        
     0.3500      0.0         1.0        
a 9
$ FLUORINE     (11s,7p,2d) -> [7s,6p,2d]                          
$ S-TYPE FUNCTIONS
   11    7    0
 37736.00000000  0.000218249 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0       
  5867.07910000  0.001633222 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0       
  1332.46790000  0.008681782 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0        
   369.44060000  0.036543393 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0        
   116.84300000  0.123109630 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0        
    40.34877000  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0         
    14.96627000  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.0         
     5.87592950  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.0         
     1.65333520  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.0         
     0.61083583  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.0       
     0.23328922  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.0       
$ P-TYPE FUNCTIONS
    7    6    0
   102.26192000  0.004273232 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
    23.93838100  0.030534308 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     7.52059140  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     2.77245660  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     1.10005140  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.44677512  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.17187009  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    2    2    0
     1.4000      1.0         0.0       
     0.3500      0.0         1.0        
a 15
$ PHOSPHORUS   (12s,8p,3d) -> [8s,7p,3d]                         
$ S-TYPE FUNCTIONS
   12    8    0
 77492.39800000  0.00032906  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0        
 11605.79400000  0.00255174  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0        
  2645.96280000  0.01313011  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0          
   753.97763000  0.05189690  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0           
   248.75403000  0.15794319  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0            
    91.15662300  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0           
    36.22561800  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0           
    15.21115500  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.0          
     4.71394850  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.0           
     1.78254320  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.0          
     0.34271273  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.0             
     0.12471095  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.0           
$ P-TYPE FUNCTIONS
    8    7    0
   447.03882000  0.00282929  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0        
   108.29827000  0.02130874  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0          
    34.76738800  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0        
    12.58337900  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.0        
     4.69885490  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.0        
     1.75275990  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.0        
     0.42209549  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.0       
     0.12532092  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.0       
$ D-TYPE FUNCTIONS
    3    3    0
     3.2000      1.00000000  0.0000000   0.0       
     0.8000      0.00000000  1.0000000   0.0        
     0.2000      0.00000000  0.0000000   1.0       
a 16
$ SULFUR       (12s,8p,3d) -> [8s,7p,3d]                         
$ S-TYPE FUNCTIONS
   12    8    0
 94181.10000000  0.000305571 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0          
 13921.80000000  0.002401035 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0           
  3168.04000000  0.012354308 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0           
   901.84300000  0.049099148 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0           
   296.95400000  0.150990180 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0            
   108.66900000  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0           
    43.15790000  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.0          
    18.11680000  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.0            
     5.57096000  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.0          
     2.14287000  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.0          
     0.43438900  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.0         
     0.15709300  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.0        
$ P-TYPE FUNCTIONS
    8    7    0
   532.03127000  0.002735071 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0          
   126.63701000  0.021604760 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0         
    39.75234800  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.0         
    14.14024300  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.0        
     5.26069100  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.0       
     2.00635500  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.0        
     0.51597093  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.0       
     0.14946546  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.0       
$ D-TYPE FUNCTIONS
    3    3    0
     3.2000      1.00000000  0.0000000   0.0
     0.8000      0.00000000  1.0000000   0.0
     0.2000      0.00000000  0.0000000   1.0