1e-integrals will be neglected if expon. factor < 0.405086E-12
Difference densities algorithm switched on.
The maximal number of linear combinations of
difference densities is 20 .
DIIS switched on: error vector is FDS-SDF
Max. Iterations for DIIS is : 4
DIIS matrix (see manual)
Scaling factor of diagonals : 1.200
threshold for scaling factor : 0.000
scf convergence criterion : increment of total energy < .1000000D-06
and increment of one-electron energy < .1000000D-03
MOs are in ASCII format !
reading orbital data $uhfmo_alpha from file alpha
orbital characterization : expanded
reading orbital data $uhfmo_beta from file beta
orbital characterization : expanded
mo provided and orthogonalized by Cholesky decomposition
mo provided and orthogonalized by Cholesky decomposition
disc space (kbyte) allocation for 1 2e-integral file(s) :
--------------------------------------------------------
tmp/hmx.四-15.10月-14.55.09.twoint 6268928
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maximum number of buffers which may be written onto 2e-file(s) = 391808
DSCF restart information will be dumped onto file alpha
from putini : cannot open file tmp/hmx.四-15.10月-14.55.09.twoint