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ÓÅ»¯Ò»¸ö½á¹¹ ÓÅ»¯²½ÖèÒѾÍê³É£¬µ«µ½¼ÆËãÆµÂʵÄʱºò²»ÄÜÕý³£½áÊø output: AX will form 72 AO Fock derivatives at one time. 288 vectors produced by pass 1 Test12= 1.57D-13 1.00D-09 XBig12= 1.56D+02 1.22D+00. 288 vectors produced by pass 2 Test12= 1.57D-13 1.00D-09 XBig12= 1.52D+00 1.16D-01. 285 vectors produced by pass 3 Test12= 1.57D-13 1.00D-09 XBig12= 8.06D-03 5.15D-03. 285 vectors produced by pass 4 Test12= 1.57D-13 1.00D-09 XBig12= 1.56D-05 2.75D-04. Erroneous write. Write 7557992 instead of 90445248. fd = 4 orig len = 90445248 left = 90445248 g_write ºóÃæ¾ÍʲôҲûÓÐÁË |
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zhangmt
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
ÎÒ½ÐMT
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- ×¢²á: 2009-10-22
- ÐÔ±ð: GG
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husnjls(½ð±Ò+1): 2010-09-28 10:41:44
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2Â¥2010-09-28 10:32:57
husnjls
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 4018.9
- É¢½ð: 19
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- ³æºÅ: 874143
- ×¢²á: 2009-10-16
- ÐÔ±ð: GG
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¾ÍÊÇÔÚlinuxÏÂËãµÄ£¬g09. ÊäÈëÎļþ£º%chk=inter12p-e.chk %nproc=12 %mem=10000mb #p b3lyp/6-31g* freq=noraman opt(maxcyc=400) inter12p-e 0 1 H 0.35466600 -2.17925985 -2.08199579 Cu -0.89580000 -0.30640000 -0.66290000 Br -1.28990000 0.26570000 1.55210000 P -1.07990000 1.58690000 -1.79240000 C -0.85230000 2.98830000 -0.74180000 C -2.69900000 1.70560000 -2.47780000 C 0.17020000 1.62880000 -3.03740000 C 1.09500000 2.68900000 -3.11460000 C 0.28630000 0.56750000 -3.95410000 C 1.30450000 0.55490000 -4.92100000 C 2.11610000 2.68160000 -4.07960000 C 2.22430000 1.61320000 -4.98360000 C -3.79060000 1.89090000 -1.60810000 C -5.09190000 2.04510000 -2.11340000 C -2.93290000 1.67820000 -3.86580000 C -4.23730000 1.80480000 -4.37240000 C -5.31920000 1.98960000 -3.49720000 C 0.07370000 2.94900000 0.31490000 C -1.48980000 4.21120000 -1.03220000 C -1.25270000 5.34920000 -0.24300000 C 0.31620000 4.08300000 1.10710000 C -0.35330000 5.28560000 0.83280000 H -0.17160000 6.13720000 1.42080000 H -1.74160000 6.25280000 -0.46530000 H 1.00460000 4.03330000 1.89950000 H 0.59460000 2.06610000 0.51960000 H -2.14600000 4.29020000 -1.84930000 H -5.89600000 2.19940000 -1.45480000 H -3.63680000 1.93760000 -0.56880000 H -2.13910000 1.56360000 -4.54260000 H -4.40210000 1.77380000 -5.41000000 H -6.29340000 2.09630000 -3.87650000 H 1.04430000 3.49680000 -2.44570000 H 2.80340000 3.47560000 -4.12160000 H 2.99040000 1.60520000 -5.70270000 H 1.38020000 -0.24880000 -5.59380000 H -0.38690000 -0.23440000 -3.91770000 P -2.39610000 -1.91340000 -0.92840000 C -2.10010000 -2.67850000 -2.49130000 C -2.36020000 -1.97020000 -3.67920000 C -1.53500000 -3.96570000 -2.58280000 C -1.26210000 -4.54060000 -3.83550000 C -2.08900000 -2.54030000 -4.93380000 C -1.53970000 -3.82940000 -5.01370000 C -4.05600000 -1.33040000 -0.79660000 C -4.48340000 -0.70800000 0.39210000 C -5.01490000 -1.58990000 -1.79620000 C -6.35080000 -1.18510000 -1.63690000 C -5.81780000 -0.30170000 0.55740000 C -6.75460000 -0.53390000 -0.46110000 C -2.19960000 -3.12840000 0.33700000 C -3.19310000 -4.10900000 0.52450000 C -1.03650000 -3.17740000 1.12680000 C -0.87720000 -4.17340000 2.10430000 C -3.03640000 -5.10730000 1.50040000 C -1.87820000 -5.13960000 2.29340000 H -2.76550000 -1.00380000 -3.63730000 H -2.29320000 -1.99960000 -5.81150000 H -1.33320000 -4.25810000 -5.95030000 H -0.84440000 -5.50340000 -3.89060000 H -1.30290000 -4.51260000 -1.71670000 H -7.75380000 -0.23300000 -0.33930000 H -6.11660000 0.16830000 1.44840000 H -3.81250000 -0.55690000 1.18260000 H -4.75400000 -2.10770000 -2.67040000 H -7.05160000 -1.37920000 -2.39550000 H -0.00570000 -4.19760000 2.69090000 H -0.27440000 -2.47040000 0.99640000 H -4.06030000 -4.10670000 -0.06990000 H -3.78420000 -5.83370000 1.63330000 H -1.75820000 -5.88740000 3.02180000 O 2.85460000 -1.64250000 0.39610000 N 3.74130000 -1.81490000 -0.54400000 C 4.50450000 -2.92880000 -0.57750000 C 5.49390000 -3.10020000 -1.64470000 C 6.26100000 -4.19990000 -1.71730000 H 4.38200000 -3.67040000 0.15810000 H 5.60680000 -2.34630000 -2.36950000 H 6.96260000 -4.29810000 -2.49360000 H 6.16800000 -4.96760000 -1.00580000 C 1.12300000 -0.43890000 -0.76340000 C 0.60100000 -1.50190000 -1.32010000 C 2.01060000 -0.52920000 0.45370000 C 2.82480000 0.73930000 0.61740000 C 3.43040000 1.37030000 -0.48790000 C 4.16420000 2.55630000 -0.31870000 C 4.31520000 3.11300000 0.96150000 C 3.74060000 2.47480000 2.07250000 C 3.00480000 1.29030000 1.90120000 H 3.32900000 0.96580000 -1.45310000 H 4.60070000 3.02710000 -1.15110000 H 4.86170000 4.00160000 1.08880000 H 3.85620000 2.88640000 3.03260000 H 2.57400000 0.82680000 2.74090000 H 1.37300000 -0.65490000 1.33000000 ÐÂÊÖ£¬ÎÊÌâ¶¼²»»áÎÊ °ïæÔÙ¿´¿´ |
3Â¥2010-09-28 10:46:49
abbott
½ð³æ (ÖøÃûдÊÖ)
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- ×¢²á: 2007-11-05
- ÐÔ±ð: GG
- רҵ: ¼ÆËã»úÓ²¼þ¼¼Êõ
¡ï
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-09-28 16:19:35
husnjls(½ð±Ò+1): 2010-09-28 17:03:55
husnjls(½ð±Ò+1): 2010-09-28 17:05:00
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-09-28 16:19:35
husnjls(½ð±Ò+1): 2010-09-28 17:03:55
husnjls(½ð±Ò+1): 2010-09-28 17:05:00
|
Erroneous write. Write 7557992 instead of 90445248. fd = 4 orig len = 90445248 left = 90445248 g_write ºóÃæ¾ÍʲôҲûÓÐÁË ÒòΪÄãûÓдÅÅ̿ռäÁË »òÕß¿ÉÓõĶÁд¿Õ¼äÁË |

4Â¥2010-09-28 14:19:01
manson1998
½ð³æ (ÖøÃûдÊÖ)
OLED´ïÈË
- QCÇ¿Ìû: 1
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ¹ó±ö: 0.013
- ½ð±Ò: 587.4
- É¢½ð: 1243
- ºì»¨: 7
- ɳ·¢: 1
- Ìû×Ó: 1402
- ÔÚÏß: 451.4Сʱ
- ³æºÅ: 687411
- ×¢²á: 2009-01-04
- ÐÔ±ð: GG
- רҵ: Óлú·Ö×Ó¹¦ÄܲÄÁÏ»¯Ñ§
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heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-09-28 16:19:27
husnjls(½ð±Ò+1): 2010-09-28 17:05:00
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-09-28 16:19:27
husnjls(½ð±Ò+1): 2010-09-28 17:05:00
|
ÎÒµÄÂè ±ÈÎÒµ±ÄêµÄÌåϵ»¹´ó°¡¡£¡£¡£¡£ÓеÄÄãËãÁË¡£zhangmtµÄ½¨ÒéÊÔÊÔ ¶à°ëÊÇÄǸöÎÊÌâ¡£ |

5Â¥2010-09-28 14:23:39
husnjls
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 4018.9
- É¢½ð: 19
- Ìû×Ó: 280
- ÔÚÏß: 98Сʱ
- ³æºÅ: 874143
- ×¢²á: 2009-10-16
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
6Â¥2010-09-28 17:29:24














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