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Dear Martin,
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<div class="">not exactly sure, but any file directives must be placed directly after the memory directive. Yours occurs much too late in your input.</div>
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<div class="">best,</div>
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<div class="">-Kirk</div>
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<div class="">On Jan 2, 2015, at 9:22 PM, Martin Spenke <<a href="mailto:martinspenke@yahoo.de" class="">martinspenke@yahoo.de</a>> wrote:</div>
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<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="">Dear all, </div>
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<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="">When performing geometry optimization with no symmetry i get following error : </div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="">--------------------------------------------------------------------------------------------------------</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> Generated 8 symmetrical displacements</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> irec= 1 ifil= 2</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> No orbitals found. Please make sure that the orbitals are stored on file 2 or 3</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> In geometry optimizations they must not be saved on file 1!</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> ? Error</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> ? No orbitals found</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> ? The problem occurs in muochk</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">--------------------------------------------------------------------------------------------------------</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">my input :</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">--------------------------------------------------------------------------------------------------------</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">memory,1000,m</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">gthresh,energy=1.d-05</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">!</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">symmetry, nosym</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">angstrom</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">geomtyp=xyz</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">geometry={</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> H -0.823239 1.844549 0.000000</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> O 0.066785 1.489847 0.000000</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> H -0.055517 0.532326 0.000000</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> O -0.062278 -1.416162 0.000000</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> H 0.403606 -1.773278 0.759239</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> H 0.403606 -1.773278 -0.759239</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">}</div>
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<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">basis=aug-cc-pVQZ</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">FILE,2,H4O2.WFU,NEW</div>
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<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">{hf;orbital,ignore_error=1;wf,20,1;}</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">!---------------------------------------</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">{multi;orbital,ignore_error=1;occ,12;closed,7;frozen,7;wf,20,sym=1;state,12;pspace,1.7;}</div>
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<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">{mrci;orbital,ignore_error=1;occ,12;closed,7;core,7;wf,20,sym=1;state,1;pspace,1.7;}</div>
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<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">e1=energy(1)</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">optg,variable=e1</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">--------------------------------------------------------------------------------------------------------------</div>
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<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">Bests</div>
<div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">Martin</div>
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