[molpro-user] I need the help

[Hanen-externe AMOR]

Dear all,


I have recently run these instructions

******************************************************************
***,O2
print,basis,orbitals 
rayon = 5.3 bohr 
geometry ={ O1;
           O2,O1,rayon} 
basis = STO-3G 
hf,maxit=2
******************************************************************


I would like to have the Fock matrix after two iteration only, but in the 
finally result i have

******************************************************************
NUMBER OF ELECTRONS:       8+    8-
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:        2
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 
   Atom=O  basis=cc-pVTZ           lmin=0  lmax=1
 
 Orbital guess generated from atomic densities.  Occupancy:    8

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.  
DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -146.89981293    141.763372 
0.000000   0.000000   0.000000    0
    2      0.000D+00      0.360D-02      -146.90024821    141.742932 
0.000000   0.000000   0.000000    0
    3      0.363D-02      0.753D-03      -146.90026627    141.738853 
0.000000   0.000000   0.000000    0
    4      0.740D-03      0.156D-03      -146.90026703    141.738022 
0.000000   0.000000   0.000000    0
 
 Final occupancy:   8
 
 !RHF STATE 1.1 Energy               -146.900267030417
 

i would like to understand why there are 4 iterations?

Thanks in advance

Best regards,

Hanen
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