Hi all,<div><br></div><div>I tried to do a scf calculation of C6H8 (CH2CHCHCHCHCH2) with the optimized structure:</div><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">6 -0.331356 1.896930 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">6 0.315401 3.090807 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 -1.423469 1.885035 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 -0.225850 4.033166 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 1.402796 3.149961 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">6 0.331356 0.596764 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">6 -0.331356 -0.596764 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 1.423645 0.599232 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">6 0.331356 -1.896930 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 -1.423645 -0.599232 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">6 -0.315401 -3.090807 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 1.423469 -1.885035 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 0.225850 -4.033166 0.000000</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 -1.402796 -3.149961 0.000000</span></div><div><font color="#222222" face="arial, sans-serif">I have changed the mixing beta several times and also adjusted some coordinates to break symmetry, but the calculation still cannot converge. What else should I pay attention to?<br clear="all">
</font><div><br></div><div>Thanks,</div><div>Ruibin</div>-- <br><font><b style="font-family:comic sans ms,sans-serif;color:rgb(51,51,255);background-color:rgb(204,255,255)">Liu, Ruibin</b></font><div style="color:rgb(51,102,255);background-color:rgb(204,255,255);font-family:trebuchet ms,sans-serif">

<font>Department of Chemistry<br></font></div><div style="color:rgb(51,102,255);background-color:rgb(204,255,255);font-family:trebuchet ms,sans-serif"><font>Duke University<br>Durham, NC, 27708<br></font></div><br><br>
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