<div dir="ltr"><div>Hello everyone</div><div>I am attaching the input and output files. As you see 
none of the criteria for optimized geometry
has been reached.


<span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span>Do I need to increase the number of optimization steps?</span></span></span> how many is enough? (my structure has 114 atoms)</div><div><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span>Are the number of inner and outer SCF steps appropriate?</span></span></span></div><div><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span><br></span></span></span></div><div><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span>
<span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span>Can you please tell me your suggestions?</span></span></span></span></span></span></div><div><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span>Thanks<br></span></span></span>

</span></span></span></div><div><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span> <br></span></span></span>

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