File: 4-31G

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file content (254 lines) | stat: -rwxr-xr-x 10,810 bytes parent folder | download | duplicates (3)
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$ Basis = 4-31G

$ Elements supported
$ H He Li Be B C N O F Ne P S Cl 
$
$  REFERENCE
$  Elements                             References                                
$  --------                             ----------                                
$  H, C - F: R. Ditchfield, W.J. Hehre and J.A. Pople, 
$            J. Chem. Phys. 54, 724 (1971).
$  He, Ne:   Gaussian 90                                                          
$  Li, Be:   These are actually 5-21G basis sets.                                 
$  Na - Ar:  M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,   
$            J. Am. Chem. Soc. 104, 2797 (1983).
$
a 1
$ HYDROGEN     (4s) -> [2s]                                      
$ S-TYPE FUNCTIONS
    4    2    0
     18.7311370  0.03349460  0.00000000
      2.8253944  0.23472690  0.00000000
      0.6401217  0.81375730  0.00000000
      0.1612778  0.00000000  1.00000000
a 2
$ HELIUM       (4s) -> [2s]                                      
$ S-TYPE FUNCTIONS
    4    2    0
     38.4216340  0.02376600  0.00000000
      5.7780300  0.15467900  0.00000000
      1.2417740  0.46963000  0.00000000
      0.2979640  0.00000000  1.00000000
a 3
$ LITHIUM      (8s,3p) -> [3s,2p]                                
$ S-TYPE FUNCTIONS
    8    3    0
    275.3944400  0.00612190  0.00000000  0.00000000
     41.4351750  0.04511300  0.00000000  0.00000000
      9.3669938  0.19269420  0.00000000  0.00000000
      2.5377253  0.46854420  0.00000000  0.00000000
      0.7466365  0.44060750  0.00000000  0.00000000
      0.7345643  0.00000000 -0.25253680  0.00000000
      0.0871980  0.00000000  1.09734080  0.00000000
      0.0404387  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    3    2    0
      0.7345643  0.14359170  0.00000000
      0.0871980  0.94780310  0.00000000
      0.0404387  0.00000000  1.00000000
A 4
$ BERYLLIUM    (8s,3p) -> [3s,2p]                                
$ S-TYPE FUNCTIONS
    8    3    0
    275.3944400  0.00612180  0.00000000  0.00000000
     41.4351750  0.04511300  0.00000000  0.00000000
      9.3669938  0.19269420  0.00000000  0.00000000
      2.5377253  0.46854420  0.00000000  0.00000000
      0.7466365  0.44060750  0.00000000  0.00000000
      0.7345643  0.00000000 -0.25253680  0.00000000
      0.0871980  0.00000000  1.09734080  0.00000000
      0.0404387  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    3    2    0
      0.7345643  0.14359170  0.00000000
      0.0871980  0.94780310  0.00000000
      0.0404387  0.00000000  1.00000000
A 5
$ BORON        (8s,4p) -> [3s,2p]                                
$ S-TYPE FUNCTIONS
    8    3    0
    330.7528500  0.01799420  0.00000000  0.00000000
     49.8438650  0.12469370  0.00000000  0.00000000
     11.1170540  0.43433540  0.00000000  0.00000000
      2.9227243  0.56097940  0.00000000  0.00000000
      5.6812646  0.00000000 -0.13038710  0.00000000
      1.4544046  0.00000000 -0.25143440  0.00000000
      0.4283786  0.00000000  1.20512920  0.00000000
      0.1442192  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    4    2    0
      5.6812646  0.06374290  0.00000000
      1.4544046  0.27613310  0.00000000
      0.4283786  0.77738660  0.00000000
      0.1442192  0.00000000  1.00000000
A 6
$ CARBON       (8S,4P) -> [3S,2P]                                
$ S-TYPE FUNCTIONS
    8    3    0
    486.9669300  0.01772580  0.00000000  0.00000000
     73.3710940  0.12347870  0.00000000  0.00000000
     16.4134580  0.43387540  0.00000000  0.00000000
      4.3449836  0.56150420  0.00000000  0.00000000
      8.6735253  0.00000000 -0.12138370  0.00000000
      2.0966193  0.00000000 -0.22733850  0.00000000
      0.6046513  0.00000000  1.18517390  0.00000000
      0.1835578  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    4    2    0
      8.6735253  0.06354540  0.00000000
      2.0966193  0.29826780  0.00000000
      0.6046513  0.76210320  0.00000000
      0.1835578  0.00000000  1.00000000
a 7
$ NITROGEN     (8S,4P) -> [3S,2P]                                
$ S-TYPE FUNCTIONS
    8    3    0
    671.2795000  0.01759830  0.00000000  0.00000000
    101.2017000  0.12284600  0.00000000  0.00000000
     22.6999700  0.43378200  0.00000000  0.00000000
      6.0406090  0.56141800  0.00000000  0.00000000
     12.3936000  0.00000000 -0.11748900  0.00000000
      2.9223830  0.00000000 -0.21399400  0.00000000
      0.8325280  0.00000000  1.17450200  0.00000000
      0.2259640  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    4    2    0
     12.3936000  0.06402000  0.00000000
      2.9223830  0.31120300  0.00000000
      0.8325280  0.75274800  0.00000000
      0.2259640  0.00000000  1.00000000
a 8
$ OXYGEN       (8S,4P) -> [3S,2P]                                
$ S-TYPE FUNCTIONS
    8    3    0
    883.2728600  0.01755060  0.00000000  0.00000000
    133.1292800  0.12282920  0.00000000  0.00000000
     29.9064080  0.43488360  0.00000000  0.00000000
      7.9786772  0.56001080  0.00000000  0.00000000
     16.1944470  0.00000000 -0.11340100  0.00000000
      3.7800860  0.00000000 -0.17728650  0.00000000
      1.0709836  0.00000000  1.15040790  0.00000000
      0.2838798  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    4    2    0
     16.1944470  0.06854530  0.00000000
      3.7800860  0.33122540  0.00000000
      1.0709836  0.73460790  0.00000000
      0.2838798  0.00000000  1.00000000
a 9
$ FLUORINE     (8S,4P) -> [3S,2P]                                
$ S-TYPE FUNCTIONS
    8    3    0
   1126.1630000  0.01747580  0.00000000  0.00000000
    169.7432000  0.12252300  0.00000000  0.00000000
     38.1815100  0.43499900  0.00000000  0.00000000
     10.2120400  0.55981200  0.00000000  0.00000000
     21.4953700  0.00000000 -0.11105700  0.00000000
      4.9897780  0.00000000 -0.16832200  0.00000000
      1.4035740  0.00000000  1.14362600  0.00000000
      0.3730318  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    4    2    0
     21.4953700  0.06988800  0.00000000
      4.9897780  0.33938800  0.00000000
      1.4035740  0.72795900  0.00000000
      0.3730318  0.00000000  1.00000000
a 10
$ NEON         (8S,4P) -> [3S,2P]                                
$ S-TYPE FUNCTIONS
    8    3    0
   1397.9321000  0.01742381  0.00000000  0.00000000
    210.7697800  0.12227275  0.00000000  0.00000000
     47.4672570  0.43501423  0.00000000  0.00000000
     12.7226260  0.55971464  0.00000000  0.00000000
     27.2130330  0.00000000 -0.10960944  0.00000000
      6.2941344  0.00000000 -0.16412489  0.00000000
      1.7600513  0.00000000  1.14015159  0.00000000
      0.4618670  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    4    2    0
     27.2130330  0.07044031  0.00000000
      6.2941344  0.34399305  0.00000000
      1.7600513  0.72451496  0.00000000
      0.4618670  0.00000000  1.00000000
a 15
$ PHOSPHORUS   (12s,8p) -> [4s,3p]                               
$ S-TYPE FUNCTIONS
   12    4    0
   3018.6718000  0.01852130  0.00000000  0.00000000  0.00000000
    455.1271200  0.12990490  0.00000000  0.00000000  0.00000000
    102.3147300  0.45510030  0.00000000  0.00000000  0.00000000
     27.6178470  0.53313190  0.00000000  0.00000000  0.00000000
    114.4294000  0.00000000 -0.02475020  0.00000000  0.00000000
     26.5822960  0.00000000 -0.13509240  0.00000000  0.00000000
      7.8718889  0.00000000  0.22773610  0.00000000  0.00000000
      2.4878573  0.00000000  0.87559310  0.00000000  0.00000000
     50.7506190  0.00000000  0.00000000 -0.04511920  0.00000000
      1.6728624  0.00000000  0.00000000 -0.85047300  0.00000000
      0.6210974  0.00000000  0.00000000  0.15962860  0.00000000
      0.1670160  0.00000000  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    8    3    0
    114.4294000  0.02741400  0.00000000  0.00000000
     26.5822960  0.16907910  0.00000000  0.00000000
      7.8718889  0.46910210  0.00000000  0.00000000
      2.4878573  0.51815310  0.00000000  0.00000000
     50.7506190  0.00000000  0.00377910  0.00000000
      1.6728624  0.00000000 -0.04634380  0.00000000
      0.6210974  0.00000000  0.10339440  0.00000000
      0.1670160  0.00000000  0.00000000  1.00000000
a 16
$ SULFUR       (12s,8p) -> [4s,3p]                               
$ S-TYPE FUNCTIONS
   12    4    0
   3442.1244000  0.01849210  0.00000000  0.00000000  0.00000000
    518.9131000  0.12982200  0.00000000  0.00000000  0.00000000
    116.6909000  0.45504180  0.00000000  0.00000000  0.00000000
     31.5716470  0.53300840  0.00000000  0.00000000  0.00000000
    127.4405800  0.00000000 -0.02726460  0.00000000  0.00000000
     29.7476670  0.00000000 -0.14248340  0.00000000  0.00000000
      8.8346642  0.00000000  0.25970430  0.00000000  0.00000000
      2.8173898  0.00000000  0.85254730  0.00000000  0.00000000
      3.7291854  0.00000000  0.00000000 -0.27753150  0.00000000
      1.4067702  0.00000000  0.00000000 -0.45764350  0.00000000
      0.5481100  0.00000000  0.00000000  1.43168430  0.00000000
      0.1703809  0.00000000  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    8    3    0
    127.4405800  0.02915200  0.00000000  0.00000000
     29.7476670  0.17795970  0.00000000  0.00000000
      8.8346642  0.48362370  0.00000000  0.00000000
      2.8173898  0.49425530  0.00000000  0.00000000
      3.7291854  0.00000000 -0.03375090  0.00000000
      1.4067702  0.00000000  0.14571100  0.00000000
      0.5481100  0.00000000  0.89828870  0.00000000
      0.1703809  0.00000000  0.00000000  1.00000000
a 17
$ CHLORINE     (12s,8p) -> [4s,3p]                               
$ S-TYPE FUNCTIONS
   12    4    0
   3910.3026000  0.01837940  0.00000000  0.00000000  0.00000000
    589.5518000  0.12914010  0.00000000  0.00000000  0.00000000
    132.5939200  0.45404480  0.00000000  0.00000000  0.00000000
     35.9035420  0.53443940  0.00000000  0.00000000  0.00000000
    147.7653500  0.00000000 -0.02674330  0.00000000  0.00000000
     34.5060750  0.00000000 -0.14469110  0.00000000  0.00000000
     10.2864710  0.00000000  0.25170350  0.00000000  0.00000000
      3.3111473  0.00000000  0.85982030  0.00000000  0.00000000
      4.2802849  0.00000000  0.00000000 -0.27039630  0.00000000
      1.6410166  0.00000000  0.00000000 -0.34162970  0.00000000
      0.6144785  0.00000000  0.00000000  1.35002450  0.00000000
      0.1956594  0.00000000  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    8    3    0
    147.7653500  0.02886450  0.00000000  0.00000000
     34.5060750  0.17796470  0.00000000  0.00000000
     10.2864710  0.48699980  0.00000000  0.00000000
      3.3111473  0.48901840  0.00000000  0.00000000
      4.2802849  0.00000000 -0.03670280  0.00000000
      1.6410166  0.00000000  0.19184920  0.00000000
      0.6144785  0.00000000  0.86433760  0.00000000
      0.1956594  0.00000000  0.00000000  1.00000000