Calculations on linear molecules performed in finite ("broken") symmetries used incorrect numerical integration schemes in some special cases.
SFO populations in spin-unrestricted calculations were incorrect for spin-A (the spin-B values were printed both for spin-A and for spin-B).
Constrained optimization in Cartesian coordinates could go wrong when the molecule was rotated by the program to adjust the input coordinates to symmetry-related orientation requirements.
In O(h) symmetry f-type atomic basis functions were treated incorrectly. The effects are (in all cases that we verified) minor.
LinearTransit runs failed when all non-transit coordinates were kept frozen AND non-local (GGA) XC-options were used.
The PW91 functional implementation had a few numerical problems leading in some cases to ridiculous (and obviously wrong) values. Application of PW91 in UNRESTRICTED calculations often failed.
Recognition and treatment of point group symmetries D(2h) and D(2d) often went wrong. C(s) occasionally also caused difficulties.
The calculation of Frequencies for a linear molecule specified with finite ("broken") symmetry failed (error message: WRONG NR OF RIGIDS).
The key REMOVEFRAGORBITALS failed when ALL orbitals of a fragment irrep were removed.
When the LevelShift SCF-option was used the printed one-electron orbital energies were not corrected (and hence included the LevelShift value).
The dipole moment was incorrect in an UNRESTRICTED calculation that was executed in PARALLEL mode.
The LevelShift option didn't function correctly for spin-B (in an unrestricted calculation).
On some machines and in some applications the program would abort with an error message like "STEBZ ERROR". Some (hopefully all) of these cases have been cured. Please notify us when this error still occurs: we have not been able to REPRODUCE some of the reported errors, so we are not sure that we've traced all underlying causes.
