  input .wfn file 
  25 molecular orbitals
  42 primitive functions
   3 atomic centres
  Natural orbitals closed shell
  alpha MOs           25  beta MOs           25
       903 non zero density matrix elements among       903
  indicative origin of the grid 
       -5.000000   -6.429174   -5.888718
  indicative edges along x,y,z 
       10.000000   12.858348   11.110898
  input the origin of the grid x,y,z 
  input edges along x,y,z 
  input the number of intervals along x,y,z 
  51 grid points along x axis
  66 grid points along y axis
 121 grid points along z axis
   elapsed time      7.88sec

   407286 elf values have been written on file: H2O_elf.sbf                             
   407286 values of the density have been written on file: H2O_rho.sbf                             
   407286 values of the laplacian have been written on file: H2O_lap.sbf                             
  function: elf/rho 
  input .wfn file 
  25 molecular orbitals
  42 primitive functions
   3 atomic centres
  Natural orbitals closed shell
  alpha MOs           25  beta MOs           25
       903 non zero density matrix elements among       903


  origin            0.0500      0.0500     -6.0500
  edge              5.0000      6.5000     12.0000
  step              0.1000      0.1000      0.1000
  grid points           50          65         120

  total number of grid points:    407286


  elapsed time in sort procedure     0.13 sec.
  accuracy: 0 very high, 1 high, 2 medium 
  find external core shell attractors?

 Core basins

atom                 attractor position     ELF       eigenvalues        radius

O                  0.000   0.000   0.221   1.000  -0.019  -0.017  -0.018
                   0.000  -0.325  -0.030   0.078                         0.411


 search mode: 0 automatic, >0 number of attractors in input, <0 fast

  elapsed time in attractor search     0.26 sec.


           5  attractors found
 assign grid points? 
  elapsed time in init step       0.44 sec.
  considered grid points       102631
   10% done        0.29 s. spent         2.90 s. expected 
   20% done        1.58 s. spent         7.90 s. expected 
   30% done        2.04 s. spent         6.80 s. expected 
   40% done        2.52 s. spent         6.30 s. expected 
   50% done        2.89 s. spent         5.78 s. expected 
   60% done        3.31 s. spent         5.52 s. expected 
   70% done        3.67 s. spent         5.24 s. expected 
   80% done        4.02 s. spent         5.03 s. expected 
   90% done        4.33 s. spent         4.81 s. expected 
  100% done        4.62 s. spent         4.62 s. expected 


  elapsed time in search step       5.06 sec.
  number of attractors:             5
  border points:                 2612        50



  elapsed time in attractor assignment     0.01 sec.



   1   0.000   0.000   0.221   1.000  C(O)                 72     72    0.07  5
   2   0.000   1.471  -0.923   0.998  V(H1,O)           55287  25591   25.59  2
   3   0.000  -1.471  -0.923   0.998  V(H2,O)               0      0    0.00  2
   4   0.920   0.000   0.773   0.919  V(O)              47272  25840   25.84  1
   5  -0.920   0.000   0.773   0.919  V(O)                  0      0    0.00  1


  unassigned grid points    304655         0

 distances from nuclei (A)

V(H1,O)             O   
                   0.986
V(H2,O)             O   
                   0.986
V(O)                O   
                   0.568
V(O)                O   
                   0.568

 angles around core attractors 

V(H1,O)         C(O)            V(H2,O)              104.274
V(H1,O)         C(O)            V(O)                 108.402
V(H1,O)         C(O)            V(O)                 108.402
V(H2,O)         C(O)            V(O)                 108.402
V(H2,O)         C(O)            V(O)                 108.402
V(O)            C(O)            V(O)                 118.095

 angles around polysynaptic attractors 

  function: elf/rho 
  input .wfn file 
  25 molecular orbitals
  42 primitive functions
   3 atomic centres
  Natural orbitals closed shell
  alpha MOs           25  beta MOs           25
       903 non zero density matrix elements among       903


  origin            0.0500      0.0500     -6.0500
  edge              5.0000      6.5000     12.0000
  step              0.1000      0.1000      0.1000
  grid points           50          65         120

  total number of grid points:    407286


  elapsed time in sort procedure     0.11 sec.
  accuracy: 0 very high, 1 high, 2 medium 
Atom(H1  )         0.000   1.429  -0.889
Atom(O   )         0.000   0.000   0.222
Atom(H2  )         0.000  -1.429  -0.889


 assign grid points? 
  elapsed time in init step       0.30 sec.
  considered grid points        80638
   10% done        0.14 s. spent         1.40 s. expected 
   20% done        0.24 s. spent         1.20 s. expected 
   30% done        0.34 s. spent         1.13 s. expected 
   40% done        0.43 s. spent         1.08 s. expected 
   50% done        0.53 s. spent         1.06 s. expected 
   60% done        0.62 s. spent         1.03 s. expected 
   70% done        0.71 s. spent         1.01 s. expected 
   80% done        0.82 s. spent         1.03 s. expected 
   90% done        0.91 s. spent         1.01 s. expected 
  100% done        1.00 s. spent         1.00 s. expected 


  elapsed time in search step       1.30 sec.
  number of attractors:             3
  border points:                 2211         0




   1   0.000   1.429  -0.889   0.000  Atom(H1  )        19809  19809   19.81  5
   2   0.000   0.000   0.222   0.000  Atom(O   )        60829  60829   60.83  5
   3   0.000  -1.429  -0.889   0.000  Atom(H2  )            0      0    0.00  5


  unassigned grid points    326648         0
  input sbf file 
  old limits      0.050     5.050     0.050     6.550    -6.050     5.950
  number of symmetry operations 
  symmetry operations symbol 
  symmetry operations coordinates 
  symmetry operations symbol 
  symmetry operations coordinates 



   -1    0    0         0.000000
    0    1    0         0.000000
    0    0    1         0.000000



    1    0    0         0.000000
    0   -1    0         0.000000
    0    0    1         0.000000
  new limits     -5.050     5.050    -6.550     6.550    -6.050     5.950
   51   66  121
  102  132  121
  input sbf file 
  old limits      0.050     5.050     0.050     6.550    -6.050     5.950
  number of symmetry operations 
  symmetry operations symbol 
  symmetry operations coordinates 
  symmetry operations symbol 
  symmetry operations coordinates 



   -1    0    0         0.000000
    0    1    0         0.000000
    0    0    1         0.000000



    1    0    0         0.000000
    0   -1    0         0.000000
    0    0    1         0.000000
  new limits     -5.050     5.050    -6.550     6.550    -6.050     5.950
   51   66  121
  102  132  121
  input sbf file 
  old limits      0.050     5.050     0.050     6.550    -6.050     5.950
  number of symmetry operations 
  symmetry operations symbol 
  symmetry operations coordinates 
  symmetry operations symbol 
  symmetry operations coordinates 



   -1    0    0         0.000000
    0    1    0         0.000000
    0    0    1         0.000000



    1    0    0         0.000000
    0   -1    0         0.000000
    0    0    1         0.000000
  new limits     -5.050     5.050    -6.550     6.550    -6.050     5.950
   51   66  121
  102  132  121
  input .wfn file 
  25 molecular orbitals
  42 primitive functions
   3 atomic centres
  Natural orbitals closed shell
  alpha MOs           25  beta MOs           25
       903 non zero density matrix elements among       903
  threshold for integration tol ==> 10-tol 
  number of ELF and AIM basins considered 
  H2O_ebas.sbf                            
    number of localization basins    5
  H2O_rbas.sbf                            
    number of atomic basins    3
    total integrated density     9.999986
    total variance     0.000014


  basin               vol.    pop.    pab     paa    pbb     sigma2  std. dev.


  1 C(O)              0.29    2.15    2.31    0.25    0.25    0.33    0.58
  2 V(H1,O)         110.57    1.64    1.34    0.20    0.20    0.69    0.83
  3 V(O,H2)         110.57    1.64    1.34    0.20    0.20    0.69    0.83
  4 V(O)             94.54    2.29    2.61    0.65    0.65    0.98    0.99
  5 V(O)             94.54    2.29    2.61    0.65    0.65    0.98    0.99


 sum of populations     9.996875



  basin               pa      paa.    sigma2  pb     pbb     sigma2


  1 C(O)              1.08    0.25    0.17    1.08    0.25    0.17
  2 V(H1,O)           0.82    0.20    0.35    0.82    0.20    0.35
  3 V(O,H2)           0.82    0.20    0.35    0.82    0.20    0.35
  4 V(O)              1.14    0.65    0.49    1.14    0.65    0.49
  5 V(O)              1.14    0.65    0.49    1.14    0.65    0.49


 orbital contributions 



                     1     2     3     4     5     6     7     8     9    10


 C(O)              1.88  0.05  0.09  0.07  0.06  0.00  0.00  0.00  0.00  0.00
 V(H1,O)           0.01  0.31  0.14  0.49  0.66  0.01  0.01  0.00  0.00  0.00
 V(O,H2)           0.01  0.31  0.14  0.49  0.66  0.01  0.01  0.00  0.00  0.00
 V(O)              0.04  0.66  0.80  0.46  0.30  0.00  0.00  0.01  0.00  0.00
 V(O)              0.04  0.66  0.80  0.46  0.30  0.00  0.00  0.01  0.00  0.00


                    11    12    13    14    15    16    17    18    19    20


 C(O)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(H1,O)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(O,H2)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(O)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(O)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00


                    21    22    23    24    25


 C(O)              0.00  0.00  0.00  0.00  0.00
 V(H1,O)           0.00  0.00  0.00  0.00  0.00
 V(O,H2)           0.00  0.00  0.00  0.00  0.00
 V(O)              0.00  0.00  0.00  0.00  0.00
 V(O)              0.00  0.00  0.00  0.00  0.00


 atomic contributions 



                   H1    O     H2  


 C(O)              0.00  2.15  0.00
 V(H1,O)           0.35  1.28  0.00
 V(O,H2)           0.00  1.28  0.35
 V(O)              0.00  2.28  0.00
 V(O)              0.00  2.28  0.00


 alpha spin covariance matrix

                     1     2     3     4     5


 C(O)              0.17 -0.03 -0.03 -0.06 -0.06
 V(H1,O)          -0.03  0.35 -0.07 -0.13 -0.13
 V(O,H2)          -0.03 -0.07  0.35 -0.13 -0.13
 V(O)             -0.06 -0.13 -0.13  0.50 -0.18
 V(O)             -0.06 -0.13 -0.13 -0.18  0.50





 correlation coefficients

                     1     2     3     4     5


 C(O)              1.00 -0.11 -0.11 -0.20 -0.20
 V(H1,O)          -0.11  1.00 -0.18 -0.31 -0.31
 V(O,H2)          -0.11 -0.18  1.00 -0.31 -0.31
 V(O)             -0.20 -0.31 -0.31  1.00 -0.36
 V(O)             -0.20 -0.31 -0.31 -0.36  1.00








 total covariance matrix

                     1     2     3     4     5


 C(O)              0.33 -0.05 -0.05 -0.11 -0.11
 V(H1,O)          -0.05  0.71 -0.13 -0.26 -0.26
 V(O,H2)          -0.05 -0.13  0.71 -0.26 -0.26
 V(O)             -0.11 -0.26 -0.26  1.00 -0.36
 V(O)             -0.11 -0.26 -0.26 -0.36  1.00





 correlation coefficients

                     1     2     3     4     5


 C(O)              1.00 -0.11 -0.11 -0.20 -0.20
 V(H1,O)          -0.11  1.00 -0.18 -0.31 -0.31
 V(O,H2)          -0.11 -0.18  1.00 -0.31 -0.31
 V(O)             -0.20 -0.31 -0.31  1.00 -0.36
 V(O)             -0.20 -0.31 -0.31 -0.36  1.00




  elapsed time     4.33sec.


  AIM  ANALYSIS 


  basin               vol.    pop.    pab     paa    pbb     sigma2 std. dev.


  1 H1               39.62    0.35    0.06   -0.01   -0.01    0.27    0.52
  2 O               243.32    9.29   43.15   17.20   17.20    0.53    0.73
  3 H2               39.62    0.35    0.06   -0.01   -0.01    0.27    0.52


 sum of atomic populations     9.991586



 orbital contributions 



                     1     2     3     4     5     6     7     8     9    10


 H1                0.00  0.03  0.01  0.12  0.19  0.00  0.00  0.00  0.00  0.00
 O                 2.00  1.93  1.96  1.73  1.59  0.02  0.01  0.01  0.01  0.01
 H2                0.00  0.03  0.01  0.12  0.19  0.00  0.00  0.00  0.00  0.00


                    11    12    13    14    15    16    17    18    19    20


 H1                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 O                 0.01  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 H2                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00


                    21    22    23    24    25


 H1                0.00  0.00  0.00  0.00  0.00
 O                 0.00  0.00  0.00  0.00  0.00
 H2                0.00  0.00  0.00  0.00  0.00


 alpha spin covariance matrix

                     1     2     3


 H1                0.13 -0.13  0.00
 O                -0.13  0.27 -0.13
 H2                0.00 -0.13  0.13





 correlation coefficients

                     1     2     3


 H1                1.00 -0.70 -0.01
 O                -0.70  1.00 -0.70
 H2               -0.01 -0.70  1.00








 total covariance matrix

                     1     2     3


 H1                0.27 -0.26  0.00
 O                -0.26  0.53 -0.26
 H2                0.00 -0.26  0.27





 correlation coefficients

                     1     2     3


 H1                1.00 -0.70 -0.01
 O                -0.70  1.00 -0.70
 H2               -0.01 -0.70  1.00




  elapsed time     4.33sec.
  input sbf file name 
  input sbf file name 
