<p>Not sure why it pasted all in one line, here's the SCF section in an easier to read way</p><p>    &SCF</p>
<p>      IGNORE_CONVERGENCE_FAILURE</p>
<p>      EPS_SCF 1.0E-7</p>
<p>      MAX_SCF 100 </p>
<p>      SCF_GUESS RESTART</p>
<p>      &PRINT</p>
<p>        &RESTART ON</p>
<p>        &END RESTART</p>
<p>        &ITERATION_INFO ON</p>
<p>           FILENAME ./SCF.O</p>
<p>           &EACH</p>
<p>              QS_SCF 1</p>
<p>           &END EACH</p>
<p>        &END ITERATION_INFO</p>
<p>      &END PRINT</p>
<p>      &OUTER_SCF </p>
<p>        EPS_SCF 1.0E-7</p>
<p>        MAX_SCF 3</p>
<p>      &END OUTER_SCF</p>
<p>      &OT</p>
<p>        PRECONDITIONER FULL_ALL</p>
<p>        MINIMIZER DIIS</p>
<p>      &END OT</p>
<p>    &END SCF</p><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 11 March 2025 at 17:46:36 UTC Joan Clark Nicolas wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear all,<br>I want to export the SCF steps that get printed to the screen into a text file. I have this input, but the file SCF.O is not being created. I'm not sure what I'm doing wrong. Any ideas?<div><br></div><div><span style="color:rgb(29,28,29);font-family:Monaco,Menlo,Consolas,"Courier New",monospace;font-size:12px;font-variant-ligatures:none;background-color:rgba(29,28,29,0.04)">[...</span><span style="background-color:rgba(29,28,29,0.04);color:rgb(29,28,29);font-family:Monaco,Menlo,Consolas,"Courier New",monospace;font-size:12px;font-variant-ligatures:none">]</span></div><div><span style="background-color:rgba(29,28,29,0.04);color:rgb(29,28,29);font-family:Monaco,Menlo,Consolas,"Courier New",monospace;font-size:12px;font-variant-ligatures:none">&SCF</span></div><div><span style="color:rgb(29,28,29);font-family:Monaco,Menlo,Consolas,"Courier New",monospace;font-size:12px;font-variant-ligatures:none;background-color:rgba(29,28,29,0.04)">      IGNORE_CONVERGENCE_FAILURE
      EPS_SCF 1.0E-7
      MAX_SCF 100
      SCF_GUESS RESTART
      &PRINT
        &RESTART ON
        &END RESTART
        &ITERATION_INFO ON
           FILENAME ./SCF.O
           &EACH
              QS_SCF 1
           &END EACH
        &END ITERATION_INFO</span><div><font color="#1d1c1d" face="Monaco, Menlo, Consolas, Courier New, monospace"><span style="font-size:12px;font-variant-ligatures:none;background-color:rgba(29,28,29,0.04)">      &END PRINT</span></font></div><div><font color="#1d1c1d" face="Monaco, Menlo, Consolas, Courier New, monospace"><span style="font-size:12px;font-variant-ligatures:none;background-color:rgba(29,28,29,0.04)">&END SCF</span></font></div></div><div><font color="#1d1c1d" face="Monaco, Menlo, Consolas, Courier New, monospace"><span style="font-size:12px;font-variant-ligatures:none;background-color:rgba(29,28,29,0.04)">[...]</span></font></div></blockquote></div>

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