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С·¶·¶1989
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- É¢½ð: 968
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- Ìû×Ó: 1979
- ÔÚÏß: 452.8Сʱ
- ³æºÅ: 2013403
- ×¢²á: 2012-09-19
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí

2Â¥2015-05-08 11:43:05
Phony-Silvia
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- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 615.5
- Ìû×Ó: 54
- ÔÚÏß: 39.3Сʱ
- ³æºÅ: 2943316
- ×¢²á: 2014-01-22
- רҵ: ½ðÊô²ÄÁϵÄ΢¹Û½á¹¹
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%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 Õâ¸öÊÇÊäÈëÎļþÂ𣿠|
3Â¥2015-05-08 19:23:25
С·¶·¶1989
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4Â¥2015-05-08 21:04:02
yangxing0827
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- É¢½ð: 131
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- Ìû×Ó: 196
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- ³æºÅ: 1936836
- ×¢²á: 2012-08-13
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5Â¥2015-05-12 09:29:23













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