  input .wfn file 
  60 molecular orbitals
  49 primitive functions
   4 atomic centres
  Natural orbitals open shell
  alpha MOs           30  beta MOs           30
      1225 non zero density matrix elements among      1225
  indicative origin of the grid 
       -6.760718   -6.016551   -5.000000
  indicative edges along x,y,z 
       13.521437   13.049654   10.000000
  input the origin of the grid x,y,z 
  input edges along x,y,z 
  input the number of intervals along x,y,z 
  71 grid points along x axis
 136 grid points along y axis
  51 grid points along z axis
   elapsed time     33.91sec

   492456 elf values have been written on file: CH3_elf.sbf                             
   492456 values of the density have been written on file: CH3_rho.sbf                             
   492456 values of the laplacian have been written on file: CH3_lap.sbf                             
  function: elf/rho 
  input .wfn file 
  60 molecular orbitals
  49 primitive functions
   4 atomic centres
  Natural orbitals open shell
  alpha MOs           30  beta MOs           30
      1225 non zero density matrix elements among      1225


  origin            0.0500     -6.1500      0.0500
  edge              7.0000     13.5000      5.0000
  step              0.1000      0.1000      0.1000
  grid points           70         135          50

  total number of grid points:    492456


  elapsed time in sort procedure     0.19 sec.
  accuracy: 0 very high, 1 high, 2 medium 
  find external core shell attractors?

 Core basins

atom                 attractor position     ELF       eigenvalues        radius

C                  0.000   0.000   0.000   1.000  -0.003  -0.003  -0.003
                   0.000   0.563   0.000   0.078                         0.563


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

  elapsed time in attractor search     0.54 sec.


           6  attractors found
 assign grid points? 
  elapsed time in init step       0.75 sec.
  considered grid points       162586
   10% done        0.00 s. spent         0.00 s. expected 
   20% done        9.39 s. spent        46.95 s. expected 
   30% done       27.87 s. spent        92.90 s. expected 
   40% done       30.33 s. spent        75.83 s. expected 
   50% done       32.80 s. spent        65.60 s. expected 
   60% done       34.93 s. spent        58.22 s. expected 
   70% done       37.00 s. spent        52.86 s. expected 
   80% done       38.88 s. spent        48.60 s. expected 
   90% done       40.69 s. spent        45.21 s. expected 
  100% done       42.43 s. spent        42.43 s. expected 


  elapsed time in search step      43.18 sec.
  number of attractors:             6
  border points:                 4767       697



  elapsed time in attractor assignment     0.04 sec.



   1   0.000   0.000   0.000   1.000  C(C)                205    205    0.21  5
   2   0.000   2.075   0.000   1.000  V(H1,C)           49487  26041   26.04  2
   3   1.797  -1.038   0.000   1.000  V(H2,C)           98821  51991   51.99  2
   4  -1.797  -1.038   0.000   1.000  V(H3,C)             215    215    0.21  2
   5   0.000   0.000   1.511   0.656  V(C)              13858   6367    6.37  1
   6   0.000   0.000  -1.511   0.656  V(C)                  0      0    0.00  1


  unassigned grid points    329870         0

 distances from nuclei (A)

V(H1,C)             C   
                   1.098
V(H2,C)             C   
                   1.098
V(H3,C)             C   
                   1.098
V(C)                C   
                   0.800
V(C)                C   
                   0.800

 angles around core attractors 

V(H1,C)         C(C)            V(H2,C)              120.000
V(H1,C)         C(C)            V(H3,C)              120.000
V(H1,C)         C(C)            V(C)                  90.000
V(H1,C)         C(C)            V(C)                  90.000
V(H2,C)         C(C)            V(H3,C)              120.000
V(H2,C)         C(C)            V(C)                  90.000
V(H2,C)         C(C)            V(C)                  90.000
V(H3,C)         C(C)            V(C)                  90.000
V(H3,C)         C(C)            V(C)                  90.000
V(C)            C(C)            V(C)                 180.000

 angles around polysynaptic attractors 

  function: elf/rho 
  input .wfn file 
  60 molecular orbitals
  49 primitive functions
   4 atomic centres
  Natural orbitals open shell
  alpha MOs           30  beta MOs           30
      1225 non zero density matrix elements among      1225


  origin            0.0500     -6.1500      0.0500
  edge              7.0000     13.5000      5.0000
  step              0.1000      0.1000      0.1000
  grid points           70         135          50

  total number of grid points:    492456


  elapsed time in sort procedure     0.18 sec.
  accuracy: 0 very high, 1 high, 2 medium 
Atom(H1  )         0.000   2.033   0.000
Atom(C   )         0.000   0.000   0.000
Atom(H2  )         1.761  -1.017   0.000
Atom(H3  )        -1.761  -1.017   0.000


 assign grid points? 
  elapsed time in init step       0.36 sec.
  considered grid points       127554
   10% done        0.71 s. spent         7.10 s. expected 
   20% done        1.38 s. spent         6.90 s. expected 
   30% done        2.02 s. spent         6.73 s. expected 
   40% done        2.66 s. spent         6.65 s. expected 
   50% done        3.26 s. spent         6.52 s. expected 
   60% done        3.83 s. spent         6.38 s. expected 
   70% done        4.37 s. spent         6.24 s. expected 
   80% done        4.91 s. spent         6.14 s. expected 
   90% done        5.41 s. spent         6.01 s. expected 
  100% done        5.90 s. spent         5.90 s. expected 


  elapsed time in search step       6.26 sec.
  number of attractors:             4
  border points:                 4863         0




   1   0.000   2.033   0.000   0.000  Atom(H1  )        24906  24906   24.91  5
   2   0.000   0.000   0.000   0.000  Atom(C   )        52833  52833   52.83  5
   3   1.761  -1.017   0.000   0.000  Atom(H2  )        49815  49815   49.81  5
   4  -1.761  -1.017   0.000   0.000  Atom(H3  )            0      0    0.00  5


  unassigned grid points    364902         0
  input sbf file 
  old limits      0.050     7.050    -6.150     7.350     0.050     5.050
  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     -7.050     7.050    -6.150     7.350    -5.050     5.050
   71  136   51
  142  136  102
  input sbf file 
  old limits      0.050     7.050    -6.150     7.350     0.050     5.050
  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     -7.050     7.050    -6.150     7.350    -5.050     5.050
   71  136   51
  142  136  102
  input sbf file 
  old limits      0.050     7.050    -6.150     7.350     0.050     5.050
  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     -7.050     7.050    -6.150     7.350    -5.050     5.050
   71  136   51
  142  136  102
  input .wfn file 
  60 molecular orbitals
  49 primitive functions
   4 atomic centres
  Natural orbitals open shell
  alpha MOs           30  beta MOs           30
      1225 non zero density matrix elements among      1225
  threshold for integration tol ==> 10-tol 
  number of ELF and AIM basins considered 
  CH3_ebas.sbf                            
    number of localization basins    6
  CH3_rbas.sbf                            
    number of atomic basins    4
    total integrated density     8.999763
    total variance     0.000050
    total integrated spin density     0.499911


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


  1 C(C)              0.82    2.09    2.19    0.22    0.12    0.24    0.49
  2 V(H1,C)         197.95    2.24    2.48    0.72    0.18    0.59    0.77
  3 V(C,H2)         198.07    2.25    2.49    0.73    0.18    0.60    0.77
  4 V(C,H3)         198.07    2.25    2.49    0.73    0.18    0.60    0.77
  5 V(C)             27.72    0.08    0.00    0.00    0.00    0.08    0.28
  6 V(C)             27.72    0.08    0.00    0.00    0.00    0.08    0.28


 sum of populations     8.995586



  basin               pa      paa.    sigma2  pb     pbb     sigma2


  1 C(C)              1.07    0.22    0.15    1.02    0.12    0.10
  2 V(H1,C)           1.26    0.72    0.40    0.98    0.18    0.20
  3 V(C,H2)           1.26    0.73    0.40    0.98    0.18    0.20
  4 V(C,H3)           1.26    0.73    0.40    0.98    0.18    0.20
  5 V(C)              0.07    0.00    0.07    0.01    0.00    0.01
  6 V(C)              0.07    0.00    0.07    0.01    0.00    0.01


 orbital contributions 



                     1     2     3     4     5     6     7     8     9    10


 C(C)              0.95  0.02  0.04  0.02  0.02  0.00  0.00  0.00  0.00  0.00
 V(H1,C)           0.02  0.31  0.28  0.10  0.54  0.00  0.00  0.00  0.00  0.00
 V(C,H2)           0.02  0.32  0.28  0.35  0.29  0.00  0.00  0.00  0.00  0.00
 V(C,H3)           0.02  0.32  0.28  0.51  0.13  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.01  0.06  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.01  0.06  0.00  0.00  0.00  0.00  0.00  0.00  0.00


                    11    12    13    14    15    16    17    18    19    20


 C(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(H1,C)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H2)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H3)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              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    26    27    28    29    30


 C(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(H1,C)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H2)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H3)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00


                    31    32    33    34    35    36    37    38    39    40


 C(C)              0.95  0.02  0.02  0.02  0.00  0.00  0.00  0.00  0.00  0.00
 V(H1,C)           0.01  0.32  0.13  0.51  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H2)           0.02  0.32  0.55  0.09  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H3)           0.02  0.32  0.27  0.37  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.01  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.01  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00


                    41    42    43    44    45    46    47    48    49    50


 C(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(H1,C)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H2)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H3)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00


                    51    52    53    54    55    56    57    58    59    60


 C(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(H1,C)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H2)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C,H3)           0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 V(C)              0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00


 atomic contributions 



                   H1    C     H2    H3  


 C(C)              0.00  2.09  0.00  0.00
 V(H1,C)           0.96  1.28  0.00  0.00
 V(C,H2)           0.00  1.29  0.96  0.00
 V(C,H3)           0.00  1.29  0.00  0.96
 V(C)              0.00  0.08  0.00  0.00
 V(C)              0.00  0.08  0.00  0.00


basin              integrated spin density


 C(C)                0.024390
 V(H1,C)             0.137861
 V(C,H2)             0.139049
 V(C,H3)             0.139049
 V(C)                0.029688
 V(C)                0.029688


 sum of spin densities     0.499725


 alpha spin covariance matrix

                     1     2     3     4     5     6


 C(C)              0.15 -0.05 -0.05 -0.05  0.00  0.00
 V(H1,C)          -0.05  0.41 -0.16 -0.16 -0.02 -0.02
 V(C,H2)          -0.05 -0.16  0.41 -0.16 -0.02 -0.02
 V(C,H3)          -0.05 -0.16 -0.16  0.41 -0.02 -0.02
 V(C)              0.00 -0.02 -0.02 -0.02  0.07  0.00
 V(C)              0.00 -0.02 -0.02 -0.02  0.00  0.07





 correlation coefficients

                     1     2     3     4     5     6


 C(C)              1.00 -0.19 -0.19 -0.19 -0.03 -0.03
 V(H1,C)          -0.19  1.00 -0.39 -0.39 -0.12 -0.12
 V(C,H2)          -0.19 -0.39  1.00 -0.39 -0.12 -0.12
 V(C,H3)          -0.19 -0.39 -0.39  1.00 -0.12 -0.12
 V(C)             -0.03 -0.12 -0.12 -0.12  1.00 -0.03
 V(C)             -0.03 -0.12 -0.12 -0.12 -0.03  1.00





 beta spin covariance matrix

                     1     2     3     4     5     6


 C(C)              0.10 -0.03 -0.03 -0.03  0.00  0.00
 V(H1,C)          -0.03  0.20 -0.08 -0.08  0.00  0.00
 V(C,H2)          -0.03 -0.08  0.20 -0.08  0.00  0.00
 V(C,H3)          -0.03 -0.08 -0.08  0.20  0.00  0.00
 V(C)              0.00  0.00  0.00  0.00  0.01  0.00
 V(C)              0.00  0.00  0.00  0.00  0.00  0.01





 correlation coefficients

                     1     2     3     4     5     6


 C(C)              1.00 -0.23 -0.23 -0.23 -0.02 -0.02
 V(H1,C)          -0.23  1.00 -0.40 -0.40 -0.08 -0.08
 V(C,H2)          -0.23 -0.40  1.00 -0.40 -0.08 -0.08
 V(C,H3)          -0.23 -0.40 -0.40  1.00 -0.08 -0.08
 V(C)             -0.02 -0.08 -0.08 -0.08  1.00 -0.01
 V(C)             -0.02 -0.08 -0.08 -0.08 -0.01  1.00








 total covariance matrix

                     1     2     3     4     5     6


 C(C)              0.24 -0.08 -0.08 -0.08  0.00  0.00
 V(H1,C)          -0.08  0.61 -0.24 -0.24 -0.02 -0.02
 V(C,H2)          -0.08 -0.24  0.61 -0.24 -0.02 -0.02
 V(C,H3)          -0.08 -0.24 -0.24  0.61 -0.02 -0.02
 V(C)              0.00 -0.02 -0.02 -0.02  0.08  0.00
 V(C)              0.00 -0.02 -0.02 -0.02  0.00  0.08





 correlation coefficients

                     1     2     3     4     5     6


 C(C)              1.00 -0.21 -0.21 -0.21 -0.02 -0.02
 V(H1,C)          -0.21  1.00 -0.39 -0.39 -0.11 -0.11
 V(C,H2)          -0.21 -0.39  1.00 -0.40 -0.11 -0.11
 V(C,H3)          -0.21 -0.39 -0.40  1.00 -0.11 -0.11
 V(C)             -0.02 -0.11 -0.11 -0.11  1.00 -0.03
 V(C)             -0.02 -0.11 -0.11 -0.11 -0.03  1.00




  elapsed time     8.58sec.


  AIM  ANALYSIS 


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


  1 H1               99.62    0.96    0.46    0.00   -0.02    0.47    0.69
  2 C               211.33    6.11   18.18    9.80    4.61    1.34    1.16
  3 H2               99.63    0.96    0.46    0.00   -0.02    0.47    0.69
  4 H3               99.63    0.96    0.46    0.00   -0.02    0.47    0.69


 sum of atomic populations     8.987213



 orbital contributions 



                     1     2     3     4     5     6     7     8     9    10


 H1                0.00  0.11  0.03  0.02  0.32  0.00  0.00  0.00  0.00  0.00
 C                 1.00  0.67  0.90  0.48  0.48  0.00  0.00  0.00  0.00  0.00
 H2                0.00  0.11  0.03  0.19  0.15  0.00  0.00  0.00  0.00  0.00
 H3                0.00  0.11  0.03  0.30  0.04  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
 C                 0.00  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
 H3                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    26    27    28    29    30


 H1                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 C                 0.00  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
 H3                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00


                    31    32    33    34    35    36    37    38    39    40


 H1                0.00  0.12  0.05  0.30  0.00  0.00  0.00  0.00  0.00  0.00
 C                 1.00  0.62  0.45  0.45  0.00  0.00  0.00  0.01  0.00  0.00
 H2                0.00  0.12  0.34  0.02  0.00  0.00  0.00  0.00  0.00  0.00
 H3                0.00  0.12  0.14  0.21  0.00  0.00  0.00  0.00  0.00  0.00


                    41    42    43    44    45    46    47    48    49    50


 H1                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 C                 0.00  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
 H3                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00


                    51    52    53    54    55    56    57    58    59    60


 H1                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 C                 0.00  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
 H3                0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00


basin              integrated spin density


  1     H1                   -0.000703
  2     C                     0.501269
  3     H2                   -0.000724
  4     H3                   -0.000724


 sum of spin densities     0.499118


 alpha spin covariance matrix

                     1     2     3     4


 H1                0.25 -0.23 -0.01 -0.01
 C                -0.23  0.70 -0.23 -0.23
 H2               -0.01 -0.23  0.25 -0.01
 H3               -0.01 -0.23 -0.01  0.25





 correlation coefficients

                     1     2     3     4


 H1                1.00 -0.56 -0.03 -0.03
 C                -0.56  1.00 -0.56 -0.56
 H2               -0.03 -0.56  1.00 -0.03
 H3               -0.03 -0.56 -0.03  1.00





 beta spin covariance matrix

                     1     2     3     4


 H1                0.73  0.21  0.01  0.01
 C                 0.21  4.47  0.21  0.21
 H2                0.01  0.21  0.73  0.01
 H3                0.01  0.21  0.01  0.73





 correlation coefficients

                     1     2     3     4


 H1                1.00  0.12  0.01  0.01
 C                 0.12  1.00  0.12  0.12
 H2                0.01  0.12  1.00  0.01
 H3                0.01  0.12  0.01  1.00








 total covariance matrix

                     1     2     3     4


 H1                0.98 -0.02  0.00  0.00
 C                -0.02  5.17 -0.02 -0.02
 H2                0.00 -0.02  0.98  0.00
 H3                0.00 -0.02  0.00  0.98





 correlation coefficients

                     1     2     3     4


 H1                1.00 -0.01  0.00  0.00
 C                -0.01  1.00 -0.01 -0.01
 H2                0.00 -0.01  1.00  0.00
 H3                0.00 -0.01  0.00  1.00




  elapsed time     8.58sec.
  input sbf file name 
  input sbf file name 
