More on "new" MOPAC 6.0
One more problem I have found with the "new" MOPAC 6.0:
5) The "keys.dat" validation suite input fails on the last step, where
'COMPFG' attempts to rewind unit 2 (which is not open at that point).
Searching the source code reveals that unit 2 is opened and closed in
the main program which is fine, but 'rotate.f' opens and writes to unit 2,
and 'compfg.f' and 'dcart.f' rewind unit 2, but I can't find anywhere
that reads the stuff written out in 'rotate.f'. The test input that fails is;
POLAR DEBUG ANALYT GNORM=0.02 T=30M LINMIN EXTERNAL=PARAS.DAT PM3 &
graph search dep
External param's turn PM3 into AM1 HEAT: -31.4977
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0011
C 1.106118 1 180.000000 0 180.000000 0 2 1 0 0.2923
H 1.106135 1 112.894927 1 180.000000 0 3 2 1 -0.0011
O 1.216395 1 123.560741 1 180.000000 0 3 2 4 -0.2901
XX 2.166435 0 150.770198 0 0.000000 0 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
and the file 'PARAS.DAT' contains:
USS H -11.396427
ZS H 1.188078
BETAS H -6.173787
ALP H 2.882324
FN11 H 0.122796
FN12 H 0.005090
FN13 H -0.018336
FN21 H 5.000000
FN22 H 5.000000
FN23 H 2.000000
FN31 H 1.2
FN32 H 1.8
FN33 H 2.1
USS C -52.028658
UPP C -39.614239
ZS C 1.808665
ZP C 1.685116
BETAS C -15.715783
BETAP C -7.719283
ALP C 2.648274
FN11 C 0.011355
FN12 C 0.045924
FN13 C -0.020061
FN14 C -0.001260
FN21 C 5.
FN22 C 5.
FN23 C 5.
FN24 C 5.
FN31 C 1.6
FN32 C 1.85
FN33 C 2.05
FN34 C 2.65
USS O -97.83
UPP O -78.262380
ZS O 3.108032
ZP O 2.524039
BETAS O -29.272773
BETAP O -29.272773
ALP O 4.455371
FN11 O 0.280962
FN12 O 0.081430
FN21 O 5.
FN22 O 7.
FN31 O 0.847918
FN32 O 1.445071
GSS H 12.848
GSS C 12.230
GSP C 11.470
GPP C 11.080
GP2 C 9.840
HSP C 2.430
GSS O 15.420
GSP O 14.480
GPP O 14.520
GP2 O 12.980
HSP O 3.940
I have commented out the 'REWIND 2' statement in 'compfg.f' - this
allows the job to run to completion, but the final Heat of Formation
is now -31.49514 (supposed to be -31.49771), and all subsequent results
are "off" but "close", with the deviation getting larger as
the higher
polarizability moments are computed.
This test case also fails on the "original" MOPAC 6.0 - it never
even reads the external parameter file.
ADDENDUM) The other validation case (the IRC/DRC job, works properly in the
original MOPAC 6.0).
Mike.
--
Mike Peterson, U/Toronto Department of Chemistry
E-mail: mgauss : at : alchemy.chem.utoronto.ca
Tel: (416) 978-7094 Fax: (416) 978-8775