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Phony-Silvia

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Berny optimization.
Initialization pass.
Optmz1 allocation failure:  iend,mxcore=  13445224   6291456
Error termination via Lnk1e in l103.exe at Fri May 08 10:11:44 2015.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=      7 Int=      0 D2E=      0 Chk=      1 Scr=      1






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С·¶·¶1989

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It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
2Â¥2015-05-08 11:43:05
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Phony-Silvia

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by С·¶·¶1989 at 2015-05-08 11:43:05
ÄãÌù³öÊäÈëÎļþ¿´¿´£¿ÊDz»ÊÇ×îºóµÄÊäÈëûÓпոñ£¬ÐèÒª¶à¿Õ½é¸ö¿Õ¸ñ£¿²ÂµÄ

%chk=1.chk
%Mem=48MB
#p RHF/STO-3G
SCF=(MaxCycle=1000,Tight)
OPT=(Redundant,MaxCycle=1000,MaxStep=29,VeryTight)
GEOM(PrintInputOrient)
Density

1 Geometry Optimization

0 1
Ni 0.247800 0.223019 0.249037
Ni -3.717437 -1.785708 -5.656961
Ni -1.761519 -3.729641 -5.645825
Ni 0.192417 -1.785663 -5.657093
Ni -1.762788 0.149759 -5.698651
Ni -3.716949 -5.663207 -1.763116
Ni -1.763763 -5.663276 -3.715910
Ni 0.189061 -5.666292 -1.765895
Ni -5.646646 -3.729383 -1.761579
Ni -5.657284 -1.785593 -3.717539
Ni -3.762617 -3.773385 -3.762239
Ni -3.763462 -1.753782 -1.761578
Ni -1.763553 -3.774038 -1.762730
Ni -1.761858 -1.753873 -3.762709
Ni 0.242050 -3.769882 -3.756909
Ni 0.239494 -1.753620 -1.760760
Ni 2.123072 -3.727944 -1.756743
Ni 2.132274 -1.782091 -3.719722
Ni -5.699320 0.149991 -1.763014
Ni -3.776549 0.221582 -3.776288
Ni -3.816977 2.098321 -1.761515
Ni -1.762944 0.363851 -1.762155
Ni -1.761643 2.098088 -3.816335
Ni 0.253235 0.221780 -3.777355
Ni 0.294560 2.097994 -1.761921
Ni 2.176320 0.148013 -1.758906
Ni -1.767294 -5.666291 0.189913
Ni -5.658338 -1.785383 0.192291
Ni -3.758247 -3.769734 0.242424
Ni -3.721459 -1.781913 2.132558
Ni -1.758663 -3.727826 2.123918
Ni -1.762058 -1.753556 0.240297
Ni 0.232080 -3.780538 0.233568
Ni 0.198959 -1.784751 2.130780
Ni 2.129412 -1.784815 0.200731
Ni -3.778617 0.222053 0.253489
Ni -1.760691 0.148114 2.176950
Ni -1.763028 2.098053 0.295204
Si -1.761396 3.566571 -1.760804



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3Â¥2015-05-08 19:23:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

С·¶·¶1989

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ÒýÓûØÌû:
3Â¥: Originally posted by Phony-Silvia at 2015-05-08 19:23:25
%chk=1.chk
%Mem=48MB
#p RHF/STO-3G
SCF=(MaxCycle=1000,Tight)
OPT=(Redundant,MaxCycle=1000,MaxStep=29,VeryTight)
GEOM(PrintInputOrient)
Density

1 Geometry Optimization

0 1
Ni 0.2478 ...

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  • ¸½¼þ 1 : 1.gjf
  • 2015-05-08 21:04:01, 1.4 K
It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
4Â¥2015-05-08 21:04:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yangxing0827

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