<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Hi,</div><div><br></div><div>I have problem to perform Molpro hf calculations for thymine. It could be great if give me any suggestions<br></div><div><br></div><div>***,thymine singlet<br>memory,400,m;<br><br>geomtyp=xyz<br>SYMMETRY,Z<br>geometry={<br>15<br>thymine<br>C 1.245476 -0.782742 0.000<br>C -1.196424 -0.706271 0.000<br>C -1.262246 0.646286 0.000<br>C 0.000000 1.396300 0.000<br>H -2.084733 -1.330406 0.000<br>O 2.296621 -1.404717 0.000<br>O 0.093294
2.617446 0.000<br>N 1.160675 0.599757 0.000<br>H 2.046328 1.096300 0.000<br>N 0.000000 -1.396300 0.000<br>H 0.017804 -2.407787 0.000<br>C -2.548310 1.422447 0.000<br>H -2.611968 2.074179 0.879<br>H -2.612225 2.074433 -0.879<br>H -3.413692 0.751463 0.000<br>}<br><br>basis=cc-pVDZ<br><br>gprint,basis,distance,angle<br>gprint,orbital=104<br>gexpec,DM<br><br>hf<br>orbital,2100<br><br></div><div>The program does not read Cs symmetry, what seems be strange, while for a similar molecule worked
before.</div><div><br></div><div>Best wishes,<br></div><div></div></div></body></html>