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younggoodͳæ (СÓÐÃûÆø)
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ÈܼÁ»¯Ð§Ó¦ÀϳöÏÖ502´íÎó ÒÑÓÐ1È˲ÎÓë
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×î½üËãÄÜÁ¿Ê±£¬Ò»¸ö½á¹¹ÔÚ×öÈܼÁ»¯Ð§Ó¦Ê±ÀϳöÏÖ502´íÎó£¬ÏÂÃæÊÇoutÎļþ×îºó¼¸ÐУ¬Âé·³¶®µÃÈ˸æËßÎÒÊÇÔõô»ØÊ°¡£¬Ð»Ð»À² >>>>>>>>>> Convergence criterion not met. Error on total polarization charges = 0.10839 SCF Done: E(RB3LYP) = -2789.25550463 A.U. after 129 cycles NFock=128 Conv=0.98D-07 -V/T= 2.0305 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.45 (included in total energy above) Convergence failure -- run terminated. Error termination via Lnk1e in /opt//g09/l502.exe at Wed Mar 9 14:08:56 2016. Job cpu time: 8 days 14 hours 49 minutes 15.3 seconds. File lengths (MBytes): RWF= 2946 Int= 0 D2E= 0 Chk= 54 Scr= 1 |
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2Â¥2016-03-09 22:02:01
С·¶·¶1989
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- Ó¦Öú: 123 (¸ßÖÐÉú)
- ½ð±Ò: 3821.3
- É¢½ð: 968
- ºì»¨: 243
- Ìû×Ó: 1979
- ÔÚÏß: 452.8Сʱ
- ³æºÅ: 2013403
- ×¢²á: 2012-09-19
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí

3Â¥2016-03-09 22:02:12
yongleli
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younggood: ½ð±Ò+5 2016-03-14 10:26:02
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younggood: ½ð±Ò+5 2016-03-14 10:26:02
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4Â¥2016-03-09 23:42:30
younggood
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- ÐÔ±ð: MM
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5Â¥2016-03-10 09:05:41
yongleli
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 93 (³õÖÐÉú)
- ½ð±Ò: 3769.1
- É¢½ð: 369
- ºì»¨: 24
- Ìû×Ó: 764
- ÔÚÏß: 101.3Сʱ
- ³æºÅ: 303595
- ×¢²á: 2006-12-03
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
6Â¥2016-03-10 16:08:30
younggood
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 21.8
- É¢½ð: 5
- Ìû×Ó: 115
- ÔÚÏß: 58.8Сʱ
- ³æºÅ: 2439443
- ×¢²á: 2013-04-27
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
7Â¥2016-03-11 08:38:54













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