±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 652  |  »Ø¸´: 3
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

suny2005

ľ³æ (СÓÐÃûÆø)

[½»Á÷] [ÇóÖú]NBO¼ÆËã´íÎó

ÎÒµÄÊäÈëÎļþ
%chk=TS1.chk
# b3lyp pop=nboread

title Card Required

1 4
×ø±ê

$nbo bndidx $end

Êä³öÎļþ³ö´íÐÅÏ¢
  Subroutine NAOANL could not find a S-type core orbital on atom Ir   26.
ICORE :  5  4  2  1     M :  4     LA :  1
Error
Error termination via Lnk1e in /home/gauss/g03/l607.exe at Thu Jun 26 07:19:09 2008.
Job cpu time:  0 days  1 hours 34 minutes 10.5 seconds.
File lengths (MBytes):  RWF=    114 Int=      0 D2E=      0 Chk=     27 Scr=      1
Çë´ó¼ÒÖ¸½ÌÈçºÎ½â¾ö£¡
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tutu2000

½ð³æ (ÕýʽдÊÖ)

¡ï
zzgyb(½ð±Ò+1,VIP+0):ллÄãµÄ²ÎÓ룬»¯Ñ§ÇøÕýÔÚ¾Ù°ìÊ®´ó¡°ÄÍ˼¡±°æÖ÷ÆÀÑ¡£¬http://emuch.net/bbs/viewthread.php?tid=845527£¬»¶Ó­ÄãȥͶƱ֧³Ö¼ÆÄ£°æ°æÖ÷£¡
ÓÐIrÔ­×Ó£¿¡¡ÒªÊ¹ÓÃØÍÊÆ¡£
2Â¥2008-06-26 11:32:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qktscdx

½ð³æ (ÕýʽдÊÖ)

1¥˵µÄû´í
3Â¥2008-06-26 14:35:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

suny2005

ľ³æ (СÓÐÃûÆø)

ºÇºÇ£¡Ð»Ð»´ó¼ÒÌáÐÑ£¡·¢ÏÖ´íÎóÔ­ÒòÁË£¡
4Â¥2008-06-26 22:05:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ suny2005 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +10 ŬÁ¦·Ü¶·112 2026-04-07 10/500 2026-04-07 14:50 by °¡¿¡£¡
[¿¼ÑÐ] 0702ÎïÀíѧѧ˶299Çóµ÷¼Á +3 ÆîÆâÁ¬ 2026-04-06 3/150 2026-04-07 12:48 by Сľ³ægyh
[¿¼ÑÐ] 273Çóµ÷¼Á +31 ÂóС¶£µ± 2026-04-06 36/1800 2026-04-07 12:25 by 1018329917
[¿¼ÑÐ] 327Çóµ÷¼Á +3 Xxjc1107. 2026-04-06 3/150 2026-04-06 22:34 by qlm5820
[¿¼ÑÐ] ÉúÎïѧÇóµ÷¼Á Ò»Ö¾Ô¸»¦9£¬326·Ö +6 Áõīī 2026-04-06 6/300 2026-04-06 19:36 by lijunpoly
[¿¼ÑÐ] 305Çóµ÷¼Á +3 77Qi 2026-04-06 3/150 2026-04-06 15:36 by going home
[¿¼ÑÐ] µ÷¼Á +3 Àî¹ã»ð 2026-04-05 3/150 2026-04-05 18:57 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 278Çóµ÷¼Á +3 ÒÀ¾É£¡ 2026-04-02 4/200 2026-04-04 20:27 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸0817»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Çóµ÷¼Á +24 ÎÒ²»ÊÇÖ»Òò 2026-04-02 28/1400 2026-04-04 15:15 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸085404£¬×Ü·Ö291£¬Ëļ¶Òѹý£¬Çóµ÷¼Á +5 °¢¿¡°¢¿¡°¢¿¡ 2026-04-04 7/350 2026-04-04 13:23 by Á«²Ë¾ÍÊÇź°É
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +10 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 10/500 2026-04-03 23:57 by userper
[¿¼ÑÐ] 294Çóµ÷¼Á +6 Grey_Ey 2026-04-03 6/300 2026-04-03 20:46 by ÐÀϲ777
[¿¼ÑÐ] 085501Ò»Ö¾Ô¸Ì칤´ó£¬»úеר˶Çóµ÷¼Á£¬¿ç²ÄÁÏ +3 33ÉÏ 2026-04-03 3/150 2026-04-03 14:08 by 1753564080
[¿¼ÑÐ] 274Çóµ÷¼Á +10 Ѧ¶¨Ú̵Ļ¢¡£ 2026-04-01 10/500 2026-04-03 10:13 by tianyyysss
[¿¼ÑÐ] 312 »¯¹¤»òÖÆÒ©µ÷¼Á +8 ССī123 2026-04-02 9/450 2026-04-03 09:12 by zhouxiaoyu
[¿¼ÑÐ] 366Çóµ÷¼ÁÒ»Ö¾Ô¸¶«±±´óѧ +8 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 8/400 2026-04-02 21:39 by dongzh2009
[¿¼ÑÐ] Çóµ÷¼Á +7 Aniyaio 2026-04-02 7/350 2026-04-02 16:42 by zzsw+
[¿¼ÑÐ] 318Çóµ÷¼Á +3 óÆÐÐÖÂÔ¶. 2026-03-31 4/200 2026-04-02 15:56 by Jaylen.
[¿¼ÑÐ] 296Çóµ÷¼Á +4 Íô£¡£¿£¡ 2026-03-31 7/350 2026-04-01 22:04 by ¿Í¶ûÃÀµÂ
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-03-31 11/550 2026-04-01 09:43 by xiayizhi
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û