| ²é¿´: 426 | »Ø¸´: 4 | ||
liuwenfang½ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
G09ÖÐCu4I4µÄ»ù×éÊäÈëÎÊÌâ
|
|
|
There are 164 occupied orbitals but only 120 basis functions! Error termination via Lnk1e in /scratch/g09/l301. |
» ²ÂÄãϲ»¶
Î人·ÄÖ¯´óѧȫ¹úÖØµãʵÑéÊÒÑîÓ¦¿ü½ÌÊÚÍŶÓÄâÕÐ17-19λ˶²©Éú£¡
ÒѾÓÐ0È˻ظ´
ÉϺ£¹¤³Ì¼¼Êõ´óѧÉú̬Ó빦ÄÜ·Ä֯Ʒ¿ª·¢Ñо¿ÍŶÓÕÐÊÕѧ˶ר˶Ñо¿Éú
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ279È˻ظ´
Çൺ´óѧ»¯Ñ§»¯¹¤Ñ§Ôº2026ÄêÕÐÊÕµ÷¼Á˶ʿÑо¿Éú
ÒѾÓÐ0È˻ظ´
ÐÂÄÜÔ´²ÄÁÏ·½Ïò¿¼Ñе÷¼ÁÕÐÉú£¨³¤½Ê¦·¶Ñ§Ôº£©
ÒѾÓÐ0È˻ظ´
0854µç×ÓÐÅÏ¢272Çóµ÷¼Á£¡
ÒѾÓÐ0È˻ظ´
»¯Ñ§-»¯¹¤-²ÄÁÏ-ʳƷ-ÉúÎï-»·¾³2026ÄêÑо¿Éúµ÷¼Á£¨¿ÉÒÔ²»¿¼Êýѧ£©
ÒѾÓÐ0È˻ظ´
»¯Ñ§-»¯¹¤-²ÄÁÏ-ʳƷ-ÉúÎï-»·¾³-ũҵ 2026ÄêÑо¿Éúµ÷¼Á£¨¿ÉÒÔ²»¿¼Êýѧ£©
ÒѾÓÐ1È˻ظ´
070300Ò»Ö¾Ô¸211£¬312·ÖÇóµ÷¼ÁԺУ
ÒѾÓÐ4È˻ظ´
26Äê´¢ÄÜ¡¢µç³Ø·½Ïò²©Ê¿ÉêÇë
ÒѾÓÐ0È˻ظ´
070300»¯Ñ§Çóµ÷¼Á
ÒѾÓÐ2È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
G09ÖеâµÄ»ù×éÊäÈëÎÊÌâ
ÒѾÓÐ6È˻ظ´
dreamyeye
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 39 (СѧÉú)
- ½ð±Ò: 2029.6
- É¢½ð: 209
- ºì»¨: 7
- Ìû×Ó: 1049
- ÔÚÏß: 357.9Сʱ
- ³æºÅ: 577095
- ×¢²á: 2008-06-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2012-11-23 11:04:16
dreamyeye
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 39 (СѧÉú)
- ½ð±Ò: 2029.6
- É¢½ð: 209
- ºì»¨: 7
- Ìû×Ó: 1049
- ÔÚÏß: 357.9Сʱ
- ³æºÅ: 577095
- ×¢²á: 2008-06-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
2Â¥2012-11-23 09:03:06
liuwenfang
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1858.4
- Ìû×Ó: 235
- ÔÚÏß: 51.5Сʱ
- ³æºÅ: 1173057
- ×¢²á: 2010-12-19
- רҵ: ÎÞ»ú²ÄÁÏ»¯Ñ§
|
%chk=A34-298.chk %mem=100MW # freq td=(nstates=10) b3lyp/genecp Title Card Required 0 1 I 0.94326000 2.62161000 -0.10402200 I 2.18988800 -1.73329500 -0.20832700 I -1.81763500 -0.44253300 -2.02745500 I -1.34811700 -0.42682300 2.34013800 Cu -1.28137700 1.03340100 0.10282100 Cu -0.49307700 -1.55621100 0.05926800 Cu 1.05275700 0.26319900 1.22238100 Cu 0.78128300 0.22496100 -1.38508100 Cu I 0 LANL2DZ **** |
3Â¥2012-11-23 10:08:24
liuwenfang
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1858.4
- Ìû×Ó: 235
- ÔÚÏß: 51.5Сʱ
- ³æºÅ: 1173057
- ×¢²á: 2010-12-19
- רҵ: ÎÞ»ú²ÄÁÏ»¯Ñ§
5Â¥2012-11-23 15:30:27














»Ø¸´´ËÂ¥
