Increase tolerance on the maximum Raman intensity tested (to have ORCA pass)
ORCA: fix sp_un test calcs (correct charge/mult)
ORCA: parse scftargets for inner SCF cycles in geoopts
ORCA: get scftargets parsed after geometry optimization steps
ORCA: append scfvalues and scftargets when SCF not converged, too (for #71, fixes regression ORCA2.8/co_cosmo.out)
ORCA: use coordinates for IR unit test take from basicGAMESS-US2012
Merge pull request #71 from langner/fix_orca

Fix most ORCA unit tests