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Gamess°Ñ/tmpÇøÐ´Âú£¬¸ÃÔõô´¦Àí£¿ ÎÒÓÃGamessµ¥»ú¼ÆËãһЩÍÅ´Ø£¬µ«ÊÇGamess²»³¤Ê±¼ä¾Í»á°Ñ/tmp·ÖÇøÐ´Âú×÷ÒµÖжϣ¬ÎÒµÄ/tmp´ó¸Å100GB£¬²»ËãСÁË¡£ÔõôÑùÉèÖÃÉÙдһЩ´ÅÅ̿ռ䰡£¿ ²éÁËgamessµÄ˵Ã÷Ê飬µ«ÊÇ$systemÀïÃæÒ²Ã»ÓÐÏà¹ØµÄÑ¡Ï´ó¼ÒËÓÐÕâ·½ÃæµÄ¾ÑéÖ¸µ¼Ò»Ï ÎÒµÄÊäÈëÎļþ£º $contrl scftyp=rhf DFTTYP=B3LYP runtyp=ffield maxit=100 icharg=0 mult=1 icut=20 itol=30 coord=cart nosym=1 inttyp=hondo $end $scf conv=1.0d-6 fdiff=.false. $end $system timlim=100000 mwords=1000 $end $guess guess=huckel $end $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END $ffcalc $end $data C60 c1 C 6.0 -0.72675500 -1.00029300 3.32749300 C 6.0 -3.48056400 0.36674800 0.59341100 C 6.0 1.42435100 1.96045200 -2.59399700 C 6.0 -1.42435100 1.96045200 -2.59399700 C 6.0 3.48056400 0.36674800 0.59341100 C 6.0 2.60026600 1.57837400 -1.82984100 C 6.0 0.72675500 -1.00029300 3.32749300 C 6.0 3.03140400 -0.25146700 1.82984100 C 6.0 -3.03140400 -0.25146700 1.82984100 C 6.0 -2.60026600 1.57837400 -1.82984100 C 6.0 2.30464900 -1.98525600 -1.82984100 C 6.0 1.42435100 -3.19688200 0.59341100 C 6.0 -1.42435100 -3.19688200 0.59341100 C 6.0 -2.30464900 -1.98525600 -1.82984100 C 6.0 0.00000000 -1.23643000 -3.32749300 C 6.0 0.69759600 -2.96074500 1.82984100 C 6.0 -2.60026600 -2.34253000 0.59341100 C 6.0 -2.30464900 -0.74882600 -2.59399700 C 6.0 1.17591500 -0.38207800 -3.32749300 C 6.0 3.03140400 -1.74911900 -0.59341100 C 6.0 -1.17591500 2.80532900 1.82984100 C 6.0 -0.72675500 3.42354400 0.59341100 C 6.0 0.72675500 3.42354400 0.59341100 C 6.0 1.17591500 2.80532900 1.82984100 C 6.0 0.00000000 2.42325100 2.59399700 C 6.0 -1.17591500 0.38207800 3.32749300 C 6.0 -3.03140400 1.74911900 0.59341100 C 6.0 -0.69759600 2.96074500 -1.82984100 C 6.0 2.60026600 2.34253000 -0.59341100 C 6.0 2.30464900 0.74882600 2.59399700 C 6.0 0.69759600 2.96074500 -1.82984100 C 6.0 3.03140400 1.74911900 0.59341100 C 6.0 1.17591500 0.38207800 3.32749300 C 6.0 -2.30464900 0.74882600 2.59399700 C 6.0 -2.60026600 2.34253000 -0.59341100 C 6.0 2.30464900 -0.74882600 -2.59399700 C 6.0 2.60026600 -2.34253000 0.59341100 C 6.0 -0.69759600 -2.96074500 1.82984100 C 6.0 -3.03140400 -1.74911900 -0.59341100 C 6.0 -1.17591500 -0.38207800 -3.32749300 C 6.0 -1.17591500 -2.80532900 -1.82984100 C 6.0 0.00000000 -2.42325100 -2.59399700 C 6.0 1.17591500 -2.80532900 -1.82984100 C 6.0 0.72675500 -3.42354400 -0.59341100 C 6.0 -0.72675500 -3.42354400 -0.59341100 C 6.0 -2.60026600 -1.57837400 1.82984100 C 6.0 -3.03140400 0.25146700 -1.82984100 C 6.0 0.72675500 1.00029300 -3.32749300 C 6.0 3.48056400 -0.36674800 -0.59341100 C 6.0 1.42435100 -1.96045200 2.59399700 C 6.0 2.30464900 1.98525600 1.82984100 C 6.0 0.00000000 1.23643000 3.32749300 C 6.0 -2.30464900 1.98525600 1.82984100 C 6.0 -1.42435100 3.19688200 -0.59341100 C 6.0 1.42435100 3.19688200 -0.59341100 C 6.0 3.03140400 0.25146700 -1.82984100 C 6.0 2.60026600 -1.57837400 1.82984100 C 6.0 -1.42435100 -1.96045200 2.59399700 C 6.0 -3.48056400 -0.36674800 -0.59341100 C 6.0 -0.72675500 1.00029300 -3.32749300 $end |
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