Solntsev Pasha
solntsev@univ.kiev.ua
# text below inserted from output file
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. LOW.POP.
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.825576 0.888624
1 H 0.825576 0.174424 0.888624 0.111376
2 H 0.825576 0.888624
2 H 0.825576 0.174424 0.888624 0.111376
3 H 0.843426 0.893990
3 H 0.843426 0.156574 0.893990 0.106010
4 H 0.843426 0.893990
4 H 0.843426 0.156574 0.893990 0.106010
5 H 0.843426 0.893990
5 H 0.843426 0.156574 0.893990 0.106010
6 H 0.843426 0.893990
6 H 0.843426 0.156574 0.893990 0.106010
7 C 6.513461 6.229898
7 C 6.513461 -0.513461 6.229898 -0.229898
8 C 6.513461 6.229898
8 C 6.513461 -0.513461 6.229898 -0.229898
9 C 5.663012 5.995672
9 C 5.663012 0.336988 5.995672 0.004328
10 O 8.285212 8.191325
10 O 8.285212 -0.285212 8.191325 -0.191325
MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS):
IELM =******** IEMW =******** IDENSA =******** IDENSB =******** LAST =********
# end
About last part. I understand, this problem related to fortran I/O library, but even in case very small and very large numbers this problem could be very ease solved.
! Input file for Firefly
$SYSTEM MWORDS=20 $END
$CONTRL RUNTYP=Energy nprint=3 $END
$CONTRL SCFTYP=RHF $END
$CONTRL DFTTYP=B3LYP1 $END
$CONTRL ICHARG=0 MULT=1 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$BASIS NDFUNC=1 NPFUNC=1 $END
$BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
$SCF DIRSCF=.TRUE. FDIFF=.TRUE. nconv=6 $END
$DATA
Acetone SP 6-311++G(d,p)
Cnv 2
H 1.000000 2.143145 0.000000 0.000000
H 1.000000 1.337869 0.879452 -1.347543
C 6.000000 1.291493 0.000000 -0.697413
C 6.000000 0.000000 0.000000 0.102447
O 8.000000 0.000000 0.000000 1.311584
$END
Best wishes, PS