Hi,<div><br></div><div> For the attached input file, I find that I get different answers when I used "symmetry,nosym" key word and when I don't.<br clear="all"><br></div><div><div>With symmetry,nosym:</div><div>
<br></div><div>!RHF STATE 1.1 Energy              -1247.435420101848</div><div> Nuclear energy                       786.39461358</div><div> One-electron energy                -3536.41303477</div><div> Two-electron energy                 1502.58300109</div>
<div> Virial quotient                       -2.09020302</div><div> !RHF STATE 1.1 Dipole moment           7.55890454     6.52646780     0.00000000</div><div> Dipole moment /Debye                  19.21156061    16.58754004     0.00000000</div>
<div><br></div></div><div>without symmetry,nosym:</div><div><br></div><div><div>!RHF STATE 1.1 Energy              -1247.871433637811</div><div> Nuclear energy                       786.39461358</div><div> One-electron energy                -3534.22004452</div>
<div> Two-electron energy                 1499.95399730</div><div> Virial quotient                       -2.09330980</div><div> !RHF STATE 1.1 Dipole moment           7.55890453     6.52646777     0.00000000</div><div> Dipole moment /Debye                  19.21156056    16.58753996     0.00000000</div>
<div><br></div><div>I was expecting to get the same answers, am I mistaken? Thanks.</div><div><br></div></div><div><br>-- <br>Regards,<br>Neeraj.<br><br><br>
</div>