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xytk04Ìú¸Ëľ³æ (ÕýʽдÊÖ)
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MM microiterations failed ÇóÖú
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ÔÚÓÃg09½øÐÐMMµÄ½á¹¹ÓÅ»¯Ê±£¬±¨´íÈçÏ£º ==== 26280 0 0 F T 2.44D+00 0.00145115 0.00002941 0.03343354 0.00451797 5.2516042 -+-- 26281 0 0 F F 4.42D-02 0.00145115 0.00002941 0.00147702 0.00019959 5.2515764 -+-+ 26282 0 0 F T 2.51D+00 0.00156818 0.00002966 0.03509728 0.00471757 5.2515763 -+-- 26283 0 0 F F -6.34D-02 0.00156818 0.00002966 0.00222355 0.00029888 5.2515503 XXXX MM microiterations failed. Error termination via Lnk1e in /usr/local/gaussian/g09/l402.exe at Thu Aug 7 10:08:00 2014. Job cpu time: 0 days 0 hours 53 minutes 8.3 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 1 Scr= 1 ==== ÊäÈëÎļþtitleÈçÏ£º ==== %mem=24GB %nprocshared=6 # amber=softonly nosymm geom=connectivity iop(5/6=6,1/8=7) pop=min opt Title Card Required 5 2 0 2 0 2 N-N3--0.670515(PDBName=N,ResName=ARG,ResNum=26) 0 26.86000000 74.08300000 30.63300000 L H-H-0.473505(PDBName=1H,ResName=ARG,ResNum=26) 0 26.77734100 74.71897100 31.41326200 L H-H-0.473505(PDBName=2H,ResName=ARG,ResNum=26) 0 26.09141100 73.42795100 30.64981000 L H-H-0.473505(PDBName=2H,ResName=ARG,ResNum=26) 0 26.83798600 74.60562200 29.76900800 L ¡¡ ¡¡ ¡¡ ==== Çó´óÉñÀÐÖµÜÒ»°Ñ£¡ |
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xytk04
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
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2Â¥2014-09-25 19:26:39
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3Â¥2020-09-23 08:39:36














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