Znn3bq.jpeg
²é¿´: 2623  |  »Ø¸´: 5
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

´©¿×´óÏß³æ

гæ (³õÈëÎÄ̳)

[ÇóÖú] opt=modredundant ɨÃè²»ÊÕÁ²£¡

×÷ɨÃè
¹Ø¼ü×ÖÊÇ: # opt=modredundant pm6 geom=connectivity
ÈßÓà×ø±êÊÇ:
B 41 82 1.772210 S 10 0.193267
B 82 81 S 10 0.193267
X 64 F
X 6 F
X 46 F
X 33 F
=====================
ÔËÐб¨´í
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UPM6) = -0.509798036691     A.U. after  129 cycles
             Convg  =    0.1472D-04             -V/T =  0.9992
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation     0.7532,   after     0.7500
Convergence failure -- run terminated.
Error termination via Lnk1e in /share2/home/lsn/g09/l502.exe
=====================
¸÷볤¹Ù,¸ÃÔõô°ìÄÅ?
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

С·¶·¶1989

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by ´©¿×´óÏß³æ at 2016-02-24 21:38:37
ÊÔ¹ý£¬Ã»Óá£
²»¹ýÁíÕÒµ½½â¾ö°ì·¨ÁË¡£...

Çë½Ìһϣ¬Ôõô½â¾öµÄ£¿Ð»Ð»¹þ
It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
4Â¥2016-02-24 21:52:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

С·¶·¶1989

ľ³æ (ÖøÃûдÊÖ)

It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
2Â¥2016-02-24 17:35:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

´©¿×´óÏß³æ

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by С·¶·¶1989 at 2016-02-24 17:35:07
http://sobereva.com/61

ÊÔ¹ý£¬Ã»Óá£
²»¹ýÁíÕÒµ½½â¾ö°ì·¨ÁË¡£
3Â¥2016-02-24 21:38:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

´©¿×´óÏß³æ

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
4Â¥: Originally posted by С·¶·¶1989 at 2016-02-24 21:52:14
Çë½Ìһϣ¬Ôõô½â¾öµÄ£¿Ð»Ð»¹þ...

Ð޸ĺóµÄÊäÈëÎļþ

# opt=modredundant pm6 nosymm geom=connectivity

41 82 1.772210 S 10 0.193267
82 81 S 10 0.193267
64 F
6 F
46 F
33 F
5Â¥2016-02-24 23:57:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸AÇø211£¬22408 321Çóµ÷¼Á +6 ËæÐÄËùÓû¡î 2026-04-15 7/350 2026-04-15 21:45 by lbsjt
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +21 »ý¼«ÏòÉÏ£» 2026-04-10 23/1150 2026-04-15 12:50 by Î÷±±Íû¡ª·çɳ
[¿¼ÑÐ] 211±¾¿Æ²ÄÁÏ»¯¹¤Çóµ÷¼Á +19 YHLAH 2026-04-11 23/1150 2026-04-14 22:25 by fenglj492
[¿¼ÑÐ] 26ҩѧר˶105500Çóµ÷¼Á +6 à¶¹þ¼ÓÓÍ 2026-04-13 6/300 2026-04-14 16:40 by zhouxiaoyu
[¿¼ÑÐ] 279ѧ˶ʳƷרҵÇóµ÷¼ÁԺУ 20+6 ¹Â¶ÀµÄÀǰ®³ÔÑò 2026-04-12 28/1400 2026-04-14 15:44 by zs92450
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬326ÇóÉúÎïѧµ÷¼Á +10 Áõīī 2026-04-13 10/500 2026-04-14 15:16 by zs92450
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó 085600 277 12²Ä¿Æ»ùÇóµ÷¼Á 5+5 chenny174 2026-04-10 37/1850 2026-04-14 07:39 by Abskk
[¿¼ÑÐ] ¿¼ÑÐÓ¢Ò»ÊýÒ»338·Ö +9 ³¤½­´óѧ¶«Ð£Çø 2026-04-13 10/500 2026-04-14 00:41 by Íõ¬Bè±
[¿¼ÑÐ] 293Çóµ÷¼Á +16 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 18/900 2026-04-13 21:47 by ѧԱJpLReM
[¿¼ÑÐ] ²ÄÁϸ´ÊÔÇóµ÷¼Á +24 xhhdjdjsjks 2026-04-09 24/1200 2026-04-13 15:49 by ÐÒÃâ ..
[¿¼ÑÐ] һ־Ը˫·Ç085400µç×ÓÐÅÏ¢344 Çóµ÷¼Á£¬¶Ô²ÄÁϺͻ¯Ñ§·½ÏòÒ²¸ÐÐËȤ +12 ÎÞÇéµÄСÑò 2026-04-09 13/650 2026-04-13 14:17 by ÕÅzhihao
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼Á +29 ÔÆÄ¾´ï´ï 2026-04-11 31/1550 2026-04-13 13:32 by lyh³ÀÏʦ
[¿¼ÑÐ] 344 ²ÄÁÏרҵ Çóµ÷¼Á211 ÎÞµØÓòÒªÇó +8 hualkop 2026-04-11 8/400 2026-04-12 22:24 by fqwang
[¿¼ÑÐ] µ÷¼ÁÇóÖú +6 ¹ûÈ»ÓÐÎÒ 2026-04-11 7/350 2026-04-11 16:22 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] 087100³õÊÔ311Çóµ÷¼Á +4 ÈÎÑÅÇÙ 2026-04-09 4/200 2026-04-11 10:33 by zhq0425
[¿¼ÑÐ] 265Çóµ÷¼Á +12 ·ç˵ËýÔçÍüÁË 2026-04-10 13/650 2026-04-10 18:56 by chemisry
[¿¼ÑÐ] 298Çóµ÷¼Á +13 ¶¤¶£ß˶¬¹Ï 2026-04-09 13/650 2026-04-10 15:49 by jiajinhpu
[¿¼ÑÐ] 301Çóµ÷¼Á +5 149. 2026-04-10 5/250 2026-04-10 15:45 by ²ñС°×
[¿¼ÑÐ] 348Çóµ÷¼Á +3 candyyyi 2026-04-09 3/150 2026-04-09 17:20 by ¶ÎΰÑÞ
[¿¼ÑÐ] »¯Ñ§¹¤³ÌÓë¼¼Êõרҵһ־Ը¹þ¹¤³Ì 291·ÖBÇø ¹ú¼Ò¼¶´ó´´¸ºÔðÈË ÓÐÒ»×÷ÂÛÎÄ +13 Emmy~ 2026-04-09 13/650 2026-04-09 14:47 by onlyÖÜ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û