 -------------------------------------------------------------------------------

                    Program EFF-AO, Version 1.00
                    ----------------------------

   Calculating:
   ------------

     A) Conventional (Hilbert space) bond orders and valences
        (I. Mayer, Chem. Phys.Lett. 97, 270, 1983....)

     B) Mulliken's  populations

     C) "Effective AO"-s as atomic natural hybrids
        (R. McWeeny, Rev. Mod. Phys. 32, 335, 1960; see also I. Mayer
         Chem. Phys. Lett. 242, 499, 1995; J.Phys. Chem. 100, 6249, 1996).

   Cite this program as:
   ---------------------
 I. Mayer, Program "EFF-AO", Version 1.00, Budapest, 2008.

 -------------------------------------------------------------------------------
benzene                                                                         
    
  
 Number of primitive shells: 192
 nocc: 21    nalpha: 21    nbeta: 21
  
  E(SCF)= -230.780511
  
 Number of atoms: 12
 Number of primitives: 420
 Number of basis functions: 264
    
 12 ATOMS,  66 ATOMIC PAIRS
 -------------------------------------------------------------------------------
  
  
   CONVENTIONAL (HILBERT SPACE) BOND ORDER AND VALENCE INDICES
       ACCORDING TO: I.MAYER, CHEM.PHYS.LETT. 97,270 (1983)

 (MODIFIED ACCORDING TO I.MAYER, ibid. 117,396 (1985); IJQC 29, 73 (1986)

 CLOSED-SHELL SYSTEM


           CONVENTIONAL BOND ORDER MATRIX


             1  C     2  C     3  C     4  C     5  C     6  C     7  H     8  H 

   1  C    0.0000   1.3723  -0.0001   0.0796  -0.0001   1.3723  -0.0081   0.0054
   2  C    1.3723   0.0000   1.3723  -0.0001   0.0796  -0.0001   0.9791  -0.0081
   3  C   -0.0001   1.3723   0.0000   1.3723  -0.0001   0.0796  -0.0081   0.9791
   4  C    0.0796  -0.0001   1.3723   0.0000   1.3723  -0.0001   0.0054  -0.0081
   5  C   -0.0001   0.0796  -0.0001   1.3723   0.0000   1.3723   0.0018   0.0054
   6  C    1.3723  -0.0001   0.0796  -0.0001   1.3723   0.0000   0.0054   0.0018
   7  H   -0.0081   0.9791  -0.0081   0.0054   0.0018   0.0054   0.0000   0.0002
   8  H    0.0054  -0.0081   0.9791  -0.0081   0.0054   0.0018   0.0002   0.0000
   9  H    0.0018   0.0054  -0.0081   0.9791  -0.0081   0.0054   0.0005   0.0002
  10  H    0.0054   0.0018   0.0054  -0.0081   0.9791  -0.0081   0.0000   0.0005
  11  H   -0.0081   0.0054   0.0018   0.0054  -0.0081   0.9791   0.0005   0.0000
  12  H    0.9791  -0.0081   0.0054   0.0018   0.0054  -0.0081   0.0002   0.0005




             9  H    10  H    11  H    12  H 

   1  C    0.0018   0.0054  -0.0081   0.9791
   2  C    0.0054   0.0018   0.0054  -0.0081
   3  C   -0.0081   0.0054   0.0018   0.0054
   4  C    0.9791  -0.0081   0.0054   0.0018
   5  C   -0.0081   0.9791  -0.0081   0.0054
   6  C    0.0054  -0.0081   0.9791  -0.0081
   7  H    0.0005   0.0000   0.0005   0.0002
   8  H    0.0002   0.0005   0.0000   0.0005
   9  H    0.0000   0.0002   0.0005   0.0000
  10  H    0.0002   0.0000   0.0002   0.0005
  11  H    0.0005   0.0002   0.0000   0.0002
  12  H    0.0000   0.0005   0.0002   0.0000


           CONVENTIONAL TOTAL VALENCES

  ATOM  VALENCE  ATOM   VALENCE  ATOM   VALENCE  ATOM   VALENCE  ATOM   VALENCE 
  1  C  3.79952  2  C   3.79952  3  C   3.79952  4  C   3.79952  5  C   3.79952
  6  C  3.79952  7  H   0.97702  8  H   0.97702  9  H   0.97702 10  H   0.97702
 11  H  0.97702 12  H   0.97702


           VALENCES USED IN BONDS (SUM OF BOND ORDERS)

  1  C  3.79952  2  C   3.79952  3  C   3.79952  4  C   3.79952  5  C   3.79952
  6  C  3.79952  7  H   0.97702  8  H   0.97702  9  H   0.97702 10  H   0.97702
 11  H  0.97702 12  H   0.97702


           FREE VALENCES

  (In the closed shell RHF case should be zero)
  
  1  C  0.00000  2  C   0.00000  3  C   0.00000  4  C   0.00000  5  C   0.00000
  6  C  0.00000  7  H   0.00000  8  H   0.00000  9  H   0.00000 10  H   0.00000
 11  H  0.00000 12  H   0.00000
  
 -------------------------------------------------------------------------------
   
   
     ELECTRON POPULATIONS
   
   Atom   Mulliken
  -----------------
   1  C   6.152681
   2  C   6.152681
   3  C   6.152681
   4  C   6.152681
   5  C   6.152681
   6  C   6.152681
   7  H   0.847319
   8  H   0.847319
   9  H   0.847319
  10  H   0.847319
  11  H   0.847319
  12  H   0.847319
  -----------------
   Sum   42.000000
   
   
     TOTAL ATOMIC CHARGES    
   
   Atom   Mulliken
  -----------------
   1  C  -0.152681
   2  C  -0.152681
   3  C  -0.152681
   4  C  -0.152681
   5  C  -0.152681
   6  C  -0.152681
   7  H   0.152681
   8  H   0.152681
   9  H   0.152681
  10  H   0.152681
  11  H   0.152681
  12  H   0.152681
  -----------------
   Sum    0.000000
   
   
  Mulliken's net atomic populations
     (=sum of natural occuppancies)
  -----------------
   1  C   4.923986
   2  C   4.923986
   3  C   4.923986
   4  C   4.923986
   5  C   4.923986
   6  C   4.923986
   7  H   0.499990
   8  H   0.499990
   9  H   0.499990
  10  H   0.499990
  11  H   0.499990
  12  H   0.499990
  -----------------
   Sum   32.543853
  
 -------------------------------------------------------------------------------
  
      ATOM   1
  
  
  Sum of natural occupancies=   4.92398553
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2        3        4        5        6        7        8

 OCCUP.    2.0120   0.9904   0.6751   0.6496   0.5846   0.0044   0.0025   0.0022

   1   S   0.9863   0.1716   0.0000   0.0329   0.0000   0.0451   0.0000   0.0000
   2   S  -0.0366  -0.6121   0.0000  -0.1679   0.0000  -0.8245   0.0000   0.0000
   3   S   0.0354  -0.1285   0.0000  -0.0326   0.0000  -0.1958   0.0000   0.0000
   4   S  -0.0039  -0.3278   0.0000   0.0097   0.0000   1.0577   0.0000   0.0000
   5  PX   0.0000   0.0000   0.0000   0.0000   0.4614   0.0000   0.0000  -0.4644
   6  PY   0.0027  -0.0715   0.0000   0.4187   0.0000   0.3454   0.0000   0.0000
   7  PZ   0.0000   0.0000   0.3508   0.0000   0.0000   0.0000   0.0000   0.0000
   8  PX   0.0000   0.0000   0.0000   0.0000   0.5327   0.0000   0.0000  -0.3123
   9  PY  -0.0004  -0.1019   0.0000   0.5155   0.0000   0.2061   0.0000   0.0000
  10  PZ   0.0000   0.0000   0.4893   0.0000   0.0000   0.0000   0.0000   0.0000
  11  PX   0.0000   0.0000   0.0000   0.0000   0.1793   0.0000   0.0000   1.0259
  12  PY  -0.0025  -0.0365   0.0000   0.2309   0.0000  -0.6863   0.0000   0.0000
  13  PZ   0.0000   0.0000   0.3619   0.0000   0.0000   0.0000   0.0000   0.0000
  14 D 0   0.0002   0.0199   0.0000   0.0073   0.0000   0.0513   0.0000   0.0000
  15 D+1   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.3580   0.0000
  16 D-1   0.0000   0.0000  -0.0138   0.0000   0.0000   0.0000   0.0000   0.0000
  17 D+2  -0.0002   0.0037   0.0000  -0.0333   0.0000   0.1200   0.0000   0.0000
  18 D-2   0.0000   0.0000   0.0000   0.0000  -0.0400   0.0000   0.0000  -0.0741
  19 D 0   0.0014   0.0289   0.0000   0.0032   0.0000  -0.0333   0.0000   0.0000
  20 D+1   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.7540   0.0000
  21 D-1   0.0000   0.0000  -0.0262   0.0000   0.0000   0.0000   0.0000   0.0000
  22 D+2   0.0027   0.0092   0.0000  -0.0424   0.0000   0.3352   0.0000   0.0000
  23 D-2   0.0000   0.0000   0.0000   0.0000  -0.0399   0.0000   0.0000  -0.2352
  24 F 0   0.0000   0.0000  -0.0116   0.0000   0.0000   0.0000   0.0000   0.0000
  25 F+1   0.0000   0.0000   0.0000   0.0000  -0.0101   0.0000   0.0000  -0.0053
  26 F-1  -0.0001   0.0004   0.0000  -0.0085   0.0000  -0.0026   0.0000   0.0000
  27 F+2   0.0000   0.0000   0.0049   0.0000   0.0000   0.0000   0.0000   0.0000
  28 F-2   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.1279   0.0000
  29 F+3   0.0000   0.0000   0.0000   0.0000   0.0024   0.0000   0.0000  -0.1460
  30 F-3   0.0000   0.0156   0.0000   0.0108   0.0000  -0.0082   0.0000   0.0000




             9       10

 OCCUP.    0.0014   0.0012

   1   S   0.0572   0.0000
   2   S  -0.8921   0.0000
   3   S  -0.2201   0.0000
   4   S   1.1542   0.0000
   5  PX   0.0000   0.0000
   6  PY  -0.0717   0.0000
   7  PZ   0.0000  -0.3591
   8  PX   0.0000   0.0000
   9  PY  -0.2930   0.0000
  10  PZ   0.0000  -0.6199
  11  PX   0.0000   0.0000
  12  PY   0.3847   0.0000
  13  PZ   0.0000   1.1175
  14 D 0   0.0664   0.0000
  15 D+1   0.0000   0.0000
  16 D-1   0.0000   0.1296
  17 D+2  -0.3746   0.0000
  18 D-2   0.0000   0.0000
  19 D 0  -0.0398   0.0000
  20 D+1   0.0000   0.0000
  21 D-1   0.0000   0.1791
  22 D+2  -0.3570   0.0000
  23 D-2   0.0000   0.0000
  24 F 0   0.0000   0.0676
  25 F+1   0.0000   0.0000
  26 F-1   0.0350   0.0000
  27 F+2   0.0000   0.0100
  28 F-2   0.0000   0.0000
  29 F+3   0.0000   0.0000
  30 F-3   0.0354   0.0000
 -------------------------------------------------------------------------------
  
      ATOM   2
  
  
  Sum of natural occupancies=   4.92398553
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2        3        4        5        6        7        8

 OCCUP.    2.0120   0.9904   0.6751   0.6496   0.5846   0.0044   0.0025   0.0022

   1   S  -0.9863   0.1716   0.0000   0.0329   0.0000   0.0451   0.0000   0.0000
   2   S   0.0366  -0.6121   0.0000  -0.1679   0.0000  -0.8245   0.0000   0.0000
   3   S  -0.0354  -0.1285   0.0000  -0.0326   0.0000  -0.1958   0.0000   0.0000
   4   S   0.0039  -0.3278   0.0000   0.0097   0.0000   1.0577   0.0000   0.0000
   5  PX  -0.0023  -0.0619   0.0000   0.3626  -0.2307   0.2991   0.0000   0.2322
   6  PY  -0.0013  -0.0358   0.0000   0.2094   0.3996   0.1727   0.0000  -0.4022
   7  PZ   0.0000   0.0000   0.3508   0.0000   0.0000   0.0000   0.0000   0.0000
   8  PX   0.0004  -0.0883   0.0000   0.4464  -0.2663   0.1785   0.0000   0.1561
   9  PY   0.0002  -0.0510   0.0000   0.2577   0.4613   0.1031   0.0000  -0.2704
  10  PZ   0.0000   0.0000   0.4893   0.0000   0.0000   0.0000   0.0000   0.0000
  11  PX   0.0022  -0.0316   0.0000   0.2000  -0.0897  -0.5943   0.0000  -0.5129
  12  PY   0.0012  -0.0183   0.0000   0.1155   0.1553  -0.3431   0.0000   0.8884
  13  PZ   0.0000   0.0000   0.3619   0.0000   0.0000   0.0000   0.0000   0.0000
  14 D 0  -0.0002   0.0199   0.0000   0.0073   0.0000   0.0513   0.0000   0.0000
  15 D+1   0.0000   0.0000  -0.0120   0.0000   0.0000   0.0000  -0.1790   0.0000
  16 D-1   0.0000   0.0000  -0.0069   0.0000   0.0000   0.0000   0.3100   0.0000
  17 D+2  -0.0001  -0.0018   0.0000   0.0166   0.0347  -0.0600   0.0000   0.0641
  18 D-2  -0.0002  -0.0032   0.0000   0.0288  -0.0200  -0.1039   0.0000  -0.0370
  19 D 0  -0.0014   0.0289   0.0000   0.0032   0.0000  -0.0333   0.0000   0.0000
  20 D+1   0.0000   0.0000  -0.0227   0.0000   0.0000   0.0000  -0.3770   0.0000
  21 D-1   0.0000   0.0000  -0.0131   0.0000   0.0000   0.0000   0.6530   0.0000
  22 D+2   0.0014  -0.0046   0.0000   0.0212   0.0345  -0.1676   0.0000   0.2037
  23 D-2   0.0023  -0.0080   0.0000   0.0367  -0.0199  -0.2903   0.0000  -0.1176
  24 F 0   0.0000   0.0000  -0.0116   0.0000   0.0000   0.0000   0.0000   0.0000
  25 F+1   0.0001   0.0004   0.0000  -0.0074   0.0050  -0.0022   0.0000   0.0027
  26 F-1   0.0000   0.0002   0.0000  -0.0043  -0.0087  -0.0013   0.0000  -0.0046
  27 F+2   0.0000   0.0000  -0.0024   0.0000   0.0000   0.0000   0.1108   0.0000
  28 F-2   0.0000   0.0000  -0.0042   0.0000   0.0000   0.0000  -0.0640   0.0000
  29 F+3   0.0000   0.0000   0.0000   0.0000   0.0024   0.0000   0.0000  -0.1460
  30 F-3   0.0000  -0.0156   0.0000  -0.0108   0.0000   0.0082   0.0000   0.0000




             9       10

 OCCUP.    0.0014   0.0012

   1   S  -0.0572   0.0000
   2   S   0.8921   0.0000
   3   S   0.2201   0.0000
   4   S  -1.1542   0.0000
   5  PX   0.0621   0.0000
   6  PY   0.0358   0.0000
   7  PZ   0.0000   0.3591
   8  PX   0.2537   0.0000
   9  PY   0.1465   0.0000
  10  PZ   0.0000   0.6199
  11  PX  -0.3331   0.0000
  12  PY  -0.1923   0.0000
  13  PZ   0.0000  -1.1175
  14 D 0  -0.0664   0.0000
  15 D+1   0.0000  -0.1123
  16 D-1   0.0000  -0.0648
  17 D+2  -0.1873   0.0000
  18 D-2  -0.3244   0.0000
  19 D 0   0.0398   0.0000
  20 D+1   0.0000  -0.1551
  21 D-1   0.0000  -0.0896
  22 D+2  -0.1785   0.0000
  23 D-2  -0.3092   0.0000
  24 F 0   0.0000  -0.0676
  25 F+1  -0.0303   0.0000
  26 F-1  -0.0175   0.0000
  27 F+2   0.0000   0.0050
  28 F-2   0.0000   0.0087
  29 F+3   0.0000   0.0000
  30 F-3   0.0354   0.0000
 -------------------------------------------------------------------------------
  
      ATOM   3
  
  
  Sum of natural occupancies=   4.92398553
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2        3        4        5        6        7        8

 OCCUP.    2.0120   0.9904   0.6751   0.6496   0.5846   0.0044   0.0025   0.0022

   1   S  -0.9863  -0.1716   0.0000  -0.0329   0.0000  -0.0451   0.0000   0.0000
   2   S   0.0366   0.6121   0.0000   0.1679   0.0000   0.8245   0.0000   0.0000
   3   S  -0.0354   0.1285   0.0000   0.0326   0.0000   0.1958   0.0000   0.0000
   4   S   0.0039   0.3278   0.0000  -0.0097   0.0000  -1.0577   0.0000   0.0000
   5  PX  -0.0023   0.0619   0.0000  -0.3626   0.2307  -0.2991   0.0000   0.2322
   6  PY   0.0013  -0.0358   0.0000   0.2094   0.3996   0.1727   0.0000   0.4022
   7  PZ   0.0000   0.0000   0.3508   0.0000   0.0000   0.0000   0.0000   0.0000
   8  PX   0.0004   0.0883   0.0000  -0.4464   0.2663  -0.1785   0.0000   0.1561
   9  PY  -0.0002  -0.0510   0.0000   0.2577   0.4613   0.1031   0.0000   0.2704
  10  PZ   0.0000   0.0000   0.4893   0.0000   0.0000   0.0000   0.0000   0.0000
  11  PX   0.0022   0.0316   0.0000  -0.2000   0.0897   0.5943   0.0000  -0.5129
  12  PY  -0.0012  -0.0183   0.0000   0.1155   0.1553  -0.3431   0.0000  -0.8884
  13  PZ   0.0000   0.0000   0.3619   0.0000   0.0000   0.0000   0.0000   0.0000
  14 D 0  -0.0002  -0.0199   0.0000  -0.0073   0.0000  -0.0513   0.0000   0.0000
  15 D+1   0.0000   0.0000  -0.0120   0.0000   0.0000   0.0000  -0.1790   0.0000
  16 D-1   0.0000   0.0000   0.0069   0.0000   0.0000   0.0000  -0.3100   0.0000
  17 D+2  -0.0001   0.0018   0.0000  -0.0166  -0.0347   0.0600   0.0000   0.0641
  18 D-2   0.0002  -0.0032   0.0000   0.0288  -0.0200  -0.1039   0.0000   0.0370
  19 D 0  -0.0014  -0.0289   0.0000  -0.0032   0.0000   0.0333   0.0000   0.0000
  20 D+1   0.0000   0.0000  -0.0227   0.0000   0.0000   0.0000  -0.3770   0.0000
  21 D-1   0.0000   0.0000   0.0131   0.0000   0.0000   0.0000  -0.6530   0.0000
  22 D+2   0.0014   0.0046   0.0000  -0.0212  -0.0345   0.1676   0.0000   0.2037
  23 D-2  -0.0023  -0.0080   0.0000   0.0367  -0.0199  -0.2903   0.0000   0.1176
  24 F 0   0.0000   0.0000  -0.0116   0.0000   0.0000   0.0000   0.0000   0.0000
  25 F+1   0.0001  -0.0004   0.0000   0.0074  -0.0050   0.0022   0.0000   0.0027
  26 F-1   0.0000   0.0002   0.0000  -0.0043  -0.0087  -0.0013   0.0000   0.0046
  27 F+2   0.0000   0.0000  -0.0024   0.0000   0.0000   0.0000   0.1108   0.0000
  28 F-2   0.0000   0.0000   0.0042   0.0000   0.0000   0.0000   0.0640   0.0000
  29 F+3   0.0000   0.0000   0.0000   0.0000  -0.0024   0.0000   0.0000  -0.1460
  30 F-3   0.0000  -0.0156   0.0000  -0.0108   0.0000   0.0082   0.0000   0.0000




             9       10

 OCCUP.    0.0014   0.0012

   1   S  -0.0572   0.0000
   2   S   0.8921   0.0000
   3   S   0.2201   0.0000
   4   S  -1.1542   0.0000
   5  PX   0.0621   0.0000
   6  PY  -0.0358   0.0000
   7  PZ   0.0000  -0.3591
   8  PX   0.2537   0.0000
   9  PY  -0.1465   0.0000
  10  PZ   0.0000  -0.6199
  11  PX  -0.3331   0.0000
  12  PY   0.1923   0.0000
  13  PZ   0.0000   1.1175
  14 D 0  -0.0664   0.0000
  15 D+1   0.0000   0.1123
  16 D-1   0.0000  -0.0648
  17 D+2  -0.1873   0.0000
  18 D-2   0.3244   0.0000
  19 D 0   0.0398   0.0000
  20 D+1   0.0000   0.1551
  21 D-1   0.0000  -0.0896
  22 D+2  -0.1785   0.0000
  23 D-2   0.3092   0.0000
  24 F 0   0.0000   0.0676
  25 F+1  -0.0303   0.0000
  26 F-1   0.0175   0.0000
  27 F+2   0.0000  -0.0050
  28 F-2   0.0000   0.0087
  29 F+3   0.0000   0.0000
  30 F-3  -0.0354   0.0000
 -------------------------------------------------------------------------------
  
      ATOM   4
  
  
  Sum of natural occupancies=   4.92398553
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2        3        4        5        6        7        8

 OCCUP.    2.0120   0.9904   0.6751   0.6496   0.5846   0.0044   0.0025   0.0022

   1   S  -0.9863  -0.1716   0.0000  -0.0329   0.0000  -0.0451   0.0000   0.0000
   2   S   0.0366   0.6121   0.0000   0.1679   0.0000   0.8245   0.0000   0.0000
   3   S  -0.0354   0.1285   0.0000   0.0326   0.0000   0.1958   0.0000   0.0000
   4   S   0.0039   0.3278   0.0000  -0.0097   0.0000  -1.0577   0.0000   0.0000
   5  PX   0.0000   0.0000   0.0000   0.0000  -0.4614   0.0000   0.0000   0.4644
   6  PY   0.0027  -0.0715   0.0000   0.4187   0.0000   0.3454   0.0000   0.0000
   7  PZ   0.0000   0.0000  -0.3508   0.0000   0.0000   0.0000   0.0000   0.0000
   8  PX   0.0000   0.0000   0.0000   0.0000  -0.5327   0.0000   0.0000   0.3123
   9  PY  -0.0004  -0.1019   0.0000   0.5155   0.0000   0.2061   0.0000   0.0000
  10  PZ   0.0000   0.0000  -0.4893   0.0000   0.0000   0.0000   0.0000   0.0000
  11  PX   0.0000   0.0000   0.0000   0.0000  -0.1793   0.0000   0.0000  -1.0259
  12  PY  -0.0025  -0.0365   0.0000   0.2309   0.0000  -0.6863   0.0000   0.0000
  13  PZ   0.0000   0.0000  -0.3619   0.0000   0.0000   0.0000   0.0000   0.0000
  14 D 0  -0.0002  -0.0199   0.0000  -0.0073   0.0000  -0.0513   0.0000   0.0000
  15 D+1   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.3580   0.0000
  16 D-1   0.0000   0.0000  -0.0138   0.0000   0.0000   0.0000   0.0000   0.0000
  17 D+2   0.0002  -0.0037   0.0000   0.0333   0.0000  -0.1200   0.0000   0.0000
  18 D-2   0.0000   0.0000   0.0000   0.0000  -0.0400   0.0000   0.0000  -0.0741
  19 D 0  -0.0014  -0.0289   0.0000  -0.0032   0.0000   0.0333   0.0000   0.0000
  20 D+1   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.7540   0.0000
  21 D-1   0.0000   0.0000  -0.0262   0.0000   0.0000   0.0000   0.0000   0.0000
  22 D+2  -0.0027  -0.0092   0.0000   0.0424   0.0000  -0.3352   0.0000   0.0000
  23 D-2   0.0000   0.0000   0.0000   0.0000  -0.0399   0.0000   0.0000  -0.2352
  24 F 0   0.0000   0.0000   0.0116   0.0000   0.0000   0.0000   0.0000   0.0000
  25 F+1   0.0000   0.0000   0.0000   0.0000   0.0101   0.0000   0.0000   0.0053
  26 F-1  -0.0001   0.0004   0.0000  -0.0085   0.0000  -0.0026   0.0000   0.0000
  27 F+2   0.0000   0.0000  -0.0049   0.0000   0.0000   0.0000   0.0000   0.0000
  28 F-2   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1279   0.0000
  29 F+3   0.0000   0.0000   0.0000   0.0000  -0.0024   0.0000   0.0000   0.1460
  30 F-3   0.0000   0.0156   0.0000   0.0108   0.0000  -0.0082   0.0000   0.0000




             9       10

 OCCUP.    0.0014   0.0012

   1   S  -0.0572   0.0000
   2   S   0.8921   0.0000
   3   S   0.2201   0.0000
   4   S  -1.1542   0.0000
   5  PX   0.0000   0.0000
   6  PY  -0.0717   0.0000
   7  PZ   0.0000   0.3591
   8  PX   0.0000   0.0000
   9  PY  -0.2930   0.0000
  10  PZ   0.0000   0.6199
  11  PX   0.0000   0.0000
  12  PY   0.3847   0.0000
  13  PZ   0.0000  -1.1175
  14 D 0  -0.0664   0.0000
  15 D+1   0.0000   0.0000
  16 D-1   0.0000   0.1296
  17 D+2   0.3746   0.0000
  18 D-2   0.0000   0.0000
  19 D 0   0.0398   0.0000
  20 D+1   0.0000   0.0000
  21 D-1   0.0000   0.1791
  22 D+2   0.3570   0.0000
  23 D-2   0.0000   0.0000
  24 F 0   0.0000  -0.0676
  25 F+1   0.0000   0.0000
  26 F-1   0.0350   0.0000
  27 F+2   0.0000  -0.0100
  28 F-2   0.0000   0.0000
  29 F+3   0.0000   0.0000
  30 F-3   0.0354   0.0000
 -------------------------------------------------------------------------------
  
      ATOM   5
  
  
  Sum of natural occupancies=   4.92398553
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2        3        4        5        6        7        8

 OCCUP.    2.0120   0.9904   0.6751   0.6496   0.5846   0.0044   0.0025   0.0022

   1   S   0.9863  -0.1716   0.0000  -0.0329   0.0000  -0.0451   0.0000   0.0000
   2   S  -0.0366   0.6121   0.0000   0.1679   0.0000   0.8245   0.0000   0.0000
   3   S   0.0354   0.1285   0.0000   0.0326   0.0000   0.1958   0.0000   0.0000
   4   S  -0.0039   0.3278   0.0000  -0.0097   0.0000  -1.0577   0.0000   0.0000
   5  PX  -0.0023  -0.0619   0.0000   0.3626   0.2307   0.2991   0.0000  -0.2322
   6  PY  -0.0013  -0.0358   0.0000   0.2094  -0.3996   0.1727   0.0000   0.4022
   7  PZ   0.0000   0.0000  -0.3508   0.0000   0.0000   0.0000   0.0000   0.0000
   8  PX   0.0004  -0.0883   0.0000   0.4464   0.2663   0.1785   0.0000  -0.1561
   9  PY   0.0002  -0.0510   0.0000   0.2577  -0.4613   0.1031   0.0000   0.2704
  10  PZ   0.0000   0.0000  -0.4893   0.0000   0.0000   0.0000   0.0000   0.0000
  11  PX   0.0022  -0.0316   0.0000   0.2000   0.0897  -0.5943   0.0000   0.5129
  12  PY   0.0012  -0.0183   0.0000   0.1155  -0.1553  -0.3431   0.0000  -0.8884
  13  PZ   0.0000   0.0000  -0.3619   0.0000   0.0000   0.0000   0.0000   0.0000
  14 D 0   0.0002  -0.0199   0.0000  -0.0073   0.0000  -0.0513   0.0000   0.0000
  15 D+1   0.0000   0.0000  -0.0120   0.0000   0.0000   0.0000   0.1790   0.0000
  16 D-1   0.0000   0.0000  -0.0069   0.0000   0.0000   0.0000  -0.3100   0.0000
  17 D+2   0.0001   0.0018   0.0000  -0.0166   0.0347   0.0600   0.0000   0.0641
  18 D-2   0.0002   0.0032   0.0000  -0.0288  -0.0200   0.1039   0.0000  -0.0370
  19 D 0   0.0014  -0.0289   0.0000  -0.0032   0.0000   0.0333   0.0000   0.0000
  20 D+1   0.0000   0.0000  -0.0227   0.0000   0.0000   0.0000   0.3770   0.0000
  21 D-1   0.0000   0.0000  -0.0131   0.0000   0.0000   0.0000  -0.6530   0.0000
  22 D+2  -0.0014   0.0046   0.0000  -0.0212   0.0345   0.1676   0.0000   0.2037
  23 D-2  -0.0023   0.0080   0.0000  -0.0367  -0.0199   0.2903   0.0000  -0.1176
  24 F 0   0.0000   0.0000   0.0116   0.0000   0.0000   0.0000   0.0000   0.0000
  25 F+1   0.0001   0.0004   0.0000  -0.0074  -0.0050  -0.0022   0.0000  -0.0027
  26 F-1   0.0000   0.0002   0.0000  -0.0043   0.0087  -0.0013   0.0000   0.0046
  27 F+2   0.0000   0.0000   0.0024   0.0000   0.0000   0.0000   0.1108   0.0000
  28 F-2   0.0000   0.0000   0.0042   0.0000   0.0000   0.0000  -0.0640   0.0000
  29 F+3   0.0000   0.0000   0.0000   0.0000  -0.0024   0.0000   0.0000   0.1460
  30 F-3   0.0000  -0.0156   0.0000  -0.0108   0.0000   0.0082   0.0000   0.0000




             9       10

 OCCUP.    0.0014   0.0012

   1   S   0.0572   0.0000
   2   S  -0.8921   0.0000
   3   S  -0.2201   0.0000
   4   S   1.1542   0.0000
   5  PX   0.0621   0.0000
   6  PY   0.0358   0.0000
   7  PZ   0.0000  -0.3591
   8  PX   0.2537   0.0000
   9  PY   0.1465   0.0000
  10  PZ   0.0000  -0.6199
  11  PX  -0.3331   0.0000
  12  PY  -0.1923   0.0000
  13  PZ   0.0000   1.1175
  14 D 0   0.0664   0.0000
  15 D+1   0.0000  -0.1123
  16 D-1   0.0000  -0.0648
  17 D+2   0.1873   0.0000
  18 D-2   0.3244   0.0000
  19 D 0  -0.0398   0.0000
  20 D+1   0.0000  -0.1551
  21 D-1   0.0000  -0.0896
  22 D+2   0.1785   0.0000
  23 D-2   0.3092   0.0000
  24 F 0   0.0000   0.0676
  25 F+1  -0.0303   0.0000
  26 F-1  -0.0175   0.0000
  27 F+2   0.0000  -0.0050
  28 F-2   0.0000  -0.0087
  29 F+3   0.0000   0.0000
  30 F-3   0.0354   0.0000
 -------------------------------------------------------------------------------
  
      ATOM   6
  
  
  Sum of natural occupancies=   4.92398553
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2        3        4        5        6        7        8

 OCCUP.    2.0120   0.9904   0.6751   0.6496   0.5846   0.0044   0.0025   0.0022

   1   S   0.9863   0.1716   0.0000   0.0329   0.0000  -0.0451   0.0000   0.0000
   2   S  -0.0366  -0.6121   0.0000  -0.1679   0.0000   0.8245   0.0000   0.0000
   3   S   0.0354  -0.1285   0.0000  -0.0326   0.0000   0.1958   0.0000   0.0000
   4   S  -0.0039  -0.3278   0.0000   0.0097   0.0000  -1.0577   0.0000   0.0000
   5  PX  -0.0023   0.0619   0.0000  -0.3626  -0.2307   0.2991   0.0000  -0.2322
   6  PY   0.0013  -0.0358   0.0000   0.2094  -0.3996  -0.1727   0.0000  -0.4022
   7  PZ   0.0000   0.0000  -0.3508   0.0000   0.0000   0.0000   0.0000   0.0000
   8  PX   0.0004   0.0883   0.0000  -0.4464  -0.2663   0.1785   0.0000  -0.1561
   9  PY  -0.0002  -0.0510   0.0000   0.2577  -0.4613  -0.1031   0.0000  -0.2704
  10  PZ   0.0000   0.0000  -0.4893   0.0000   0.0000   0.0000   0.0000   0.0000
  11  PX   0.0022   0.0316   0.0000  -0.2000  -0.0897  -0.5943   0.0000   0.5129
  12  PY  -0.0012  -0.0183   0.0000   0.1155  -0.1553   0.3431   0.0000   0.8884
  13  PZ   0.0000   0.0000  -0.3619   0.0000   0.0000   0.0000   0.0000   0.0000
  14 D 0   0.0002   0.0199   0.0000   0.0073   0.0000  -0.0513   0.0000   0.0000
  15 D+1   0.0000   0.0000  -0.0120   0.0000   0.0000   0.0000  -0.1790   0.0000
  16 D-1   0.0000   0.0000   0.0069   0.0000   0.0000   0.0000  -0.3100   0.0000
  17 D+2   0.0001  -0.0018   0.0000   0.0166  -0.0347   0.0600   0.0000   0.0641
  18 D-2  -0.0002   0.0032   0.0000  -0.0288  -0.0200  -0.1039   0.0000   0.0370
  19 D 0   0.0014   0.0289   0.0000   0.0032   0.0000   0.0333   0.0000   0.0000
  20 D+1   0.0000   0.0000  -0.0227   0.0000   0.0000   0.0000  -0.3770   0.0000
  21 D-1   0.0000   0.0000   0.0131   0.0000   0.0000   0.0000  -0.6530   0.0000
  22 D+2  -0.0014  -0.0046   0.0000   0.0212  -0.0345   0.1676   0.0000   0.2037
  23 D-2   0.0023   0.0080   0.0000  -0.0367  -0.0199  -0.2903   0.0000   0.1176
  24 F 0   0.0000   0.0000   0.0116   0.0000   0.0000   0.0000   0.0000   0.0000
  25 F+1   0.0001  -0.0004   0.0000   0.0074   0.0050  -0.0022   0.0000  -0.0027
  26 F-1   0.0000   0.0002   0.0000  -0.0043   0.0087   0.0013   0.0000  -0.0046
  27 F+2   0.0000   0.0000   0.0024   0.0000   0.0000   0.0000  -0.1108   0.0000
  28 F-2   0.0000   0.0000  -0.0042   0.0000   0.0000   0.0000  -0.0640   0.0000
  29 F+3   0.0000   0.0000   0.0000   0.0000   0.0024   0.0000   0.0000   0.1460
  30 F-3   0.0000  -0.0156   0.0000  -0.0108   0.0000  -0.0082   0.0000   0.0000




             9       10

 OCCUP.    0.0014   0.0012

   1   S   0.0572   0.0000
   2   S  -0.8921   0.0000
   3   S  -0.2201   0.0000
   4   S   1.1542   0.0000
   5  PX   0.0621   0.0000
   6  PY  -0.0358   0.0000
   7  PZ   0.0000  -0.3591
   8  PX   0.2537   0.0000
   9  PY  -0.1465   0.0000
  10  PZ   0.0000  -0.6199
  11  PX  -0.3331   0.0000
  12  PY   0.1923   0.0000
  13  PZ   0.0000   1.1175
  14 D 0   0.0664   0.0000
  15 D+1   0.0000  -0.1123
  16 D-1   0.0000   0.0648
  17 D+2   0.1873   0.0000
  18 D-2  -0.3244   0.0000
  19 D 0  -0.0398   0.0000
  20 D+1   0.0000  -0.1551
  21 D-1   0.0000   0.0896
  22 D+2   0.1785   0.0000
  23 D-2  -0.3092   0.0000
  24 F 0   0.0000   0.0676
  25 F+1  -0.0303   0.0000
  26 F-1   0.0175   0.0000
  27 F+2   0.0000  -0.0050
  28 F-2   0.0000   0.0087
  29 F+3   0.0000   0.0000
  30 F-3  -0.0354   0.0000
 -------------------------------------------------------------------------------
  
      ATOM   7
  
  
  Sum of natural occupancies=   0.499989909
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2

 OCCUP.    0.4970   0.0017

   1   S   0.3892  -0.8608
   2   S   0.5390   0.0322
   3   S   0.1943   0.9066
   4  PX  -0.0294   0.0873
   5  PY  -0.0170   0.0504
   6  PZ   0.0000   0.0000
   7  PX  -0.0158  -0.1145
   8  PY  -0.0091  -0.0661
   9  PZ   0.0000   0.0000
  10 D 0  -0.0029   0.0165
  11 D+1   0.0000   0.0000
  12 D-1   0.0000   0.0000
  13 D+2   0.0033   0.0127
  14 D-2   0.0058   0.0219
 -------------------------------------------------------------------------------
  
      ATOM   8
  
  
  Sum of natural occupancies=   0.499989909
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2

 OCCUP.    0.4970   0.0017

   1   S   0.3892  -0.8608
   2   S   0.5390   0.0322
   3   S   0.1943   0.9066
   4  PX  -0.0294   0.0873
   5  PY   0.0170  -0.0504
   6  PZ   0.0000   0.0000
   7  PX  -0.0158  -0.1145
   8  PY   0.0091   0.0661
   9  PZ   0.0000   0.0000
  10 D 0  -0.0029   0.0165
  11 D+1   0.0000   0.0000
  12 D-1   0.0000   0.0000
  13 D+2   0.0033   0.0127
  14 D-2  -0.0058  -0.0219
 -------------------------------------------------------------------------------
  
      ATOM   9
  
  
  Sum of natural occupancies=   0.499989909
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2

 OCCUP.    0.4970   0.0017

   1   S   0.3892   0.8608
   2   S   0.5390  -0.0322
   3   S   0.1943  -0.9066
   4  PX   0.0000   0.0000
   5  PY   0.0339   0.1008
   6  PZ   0.0000   0.0000
   7  PX   0.0000   0.0000
   8  PY   0.0182  -0.1323
   9  PZ   0.0000   0.0000
  10 D 0  -0.0029  -0.0165
  11 D+1   0.0000   0.0000
  12 D-1   0.0000   0.0000
  13 D+2  -0.0067   0.0253
  14 D-2   0.0000   0.0000
 -------------------------------------------------------------------------------
  
      ATOM   10
  
  
  Sum of natural occupancies=   0.499989909
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2

 OCCUP.    0.4970   0.0017

   1   S   0.3892  -0.8608
   2   S   0.5390   0.0322
   3   S   0.1943   0.9066
   4  PX   0.0294  -0.0873
   5  PY   0.0170  -0.0504
   6  PZ   0.0000   0.0000
   7  PX   0.0158   0.1145
   8  PY   0.0091   0.0661
   9  PZ   0.0000   0.0000
  10 D 0  -0.0029   0.0165
  11 D+1   0.0000   0.0000
  12 D-1   0.0000   0.0000
  13 D+2   0.0033   0.0127
  14 D-2   0.0058   0.0219
 -------------------------------------------------------------------------------
  
      ATOM   11
  
  
  Sum of natural occupancies=   0.499989909
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2

 OCCUP.    0.4970   0.0017

   1   S   0.3892  -0.8608
   2   S   0.5390   0.0322
   3   S   0.1943   0.9066
   4  PX   0.0294  -0.0873
   5  PY  -0.0170   0.0504
   6  PZ   0.0000   0.0000
   7  PX   0.0158   0.1145
   8  PY  -0.0091  -0.0661
   9  PZ   0.0000   0.0000
  10 D 0  -0.0029   0.0165
  11 D+1   0.0000   0.0000
  12 D-1   0.0000   0.0000
  13 D+2   0.0033   0.0127
  14 D-2  -0.0058  -0.0219
 -------------------------------------------------------------------------------
  
      ATOM   12
  
  
  Sum of natural occupancies=   0.499989909
  
  Normalized hybrids with natural occupancies > 0.001
  
             1        2

 OCCUP.    0.4970   0.0017

   1   S   0.3892   0.8608
   2   S   0.5390  -0.0322
   3   S   0.1943  -0.9066
   4  PX   0.0000   0.0000
   5  PY  -0.0339  -0.1008
   6  PZ   0.0000   0.0000
   7  PX   0.0000   0.0000
   8  PY  -0.0182   0.1323
   9  PZ   0.0000   0.0000
  10 D 0  -0.0029  -0.0165
  11 D+1   0.0000   0.0000
  12 D-1   0.0000   0.0000
  13 D+2  -0.0067   0.0253
  14 D-2   0.0000   0.0000
