<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">Dear Molpro-users,</div>I have a strange result in my current research. I had carried out MRCI-F12 calculations for a dissociation path of F-O=N molecule and the obtained results showed that a difference in energies between initial molecule and dissociated system is about 50 kcal/mol. Considering a weakness of the F-O bond in this case and results from previous studies, it is very unlikely, it is correspond to a full FO covalent bond more. A thorough investigation revealed that in [2.4, 2.42 Å] FO bond length interval a very steep increase in energy (32 kcal/mol) is observed.<br class=""><br class="">I wonder if there is a bug in the program. <div class=""><br class="">Links to archives with calculations:<br class=""><br class=""></div><div class=""><a href="http://aldan.nmsu.edu/~raulia/CASSCF_r=2.4.zip" class="">http://aldan.nmsu.edu/~raulia/CASSCF_r=2.4.zip</a><br class=""><a href="http://aldan.nmsu.edu/~raulia/CASSCF_r=2.42.zip" class="">http://aldan.nmsu.edu/~raulia/CASSCF_r=2.42.zip</a><br class=""><a href="http://aldan.nmsu.edu/~raulia/MRCI-F12_r=2.4.zip" class="">http://aldan.nmsu.edu/~raulia/MRCI-F12_r=2.4.zip</a><br class=""><a href="http://aldan.nmsu.edu/~raulia/MRCI-F12_r=2.42.zip" class="">http://aldan.nmsu.edu/~raulia/MRCI-F12_r=2.42.zip</a></div><div class=""><br class=""><div class="">Best regards</div><div class="">Raulia<br class=""><br class=""></div></div></body></html>