| ²é¿´: 2210 | »Ø¸´: 4 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
466962684гæ (³õÈëÎÄ̳)
|
[ÇóÖú]
¸ß˹9999´íÎó¡¢°ïæ¿´Ò»ÏÂÊÇÄÄÀï³ö´íÁË¡£ ÒÑÓÐ2È˲ÎÓë
|
||
|
%Chk=2C4NCH3CH2COO.chk %nprocs=4 Will use up to 4 processors via shared memory. %mem=1500MB Default route: MaxDisk=2000MB ----------------------------- # B3LYP/6-31++G(d,p) Opt Freq ----------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- 2C4NCH3CH2COO ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Error termination request processed by link 9999. Error termination via Lnk1e in d:\l9999.exe at Thu May 15 18:25:05 2014. Job cpu time: 3 days 3 hours 25 minutes 37.0 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 9 Scr= 1 |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
¸ß˹¼ÆËã·´Ó¦¹ý¶É̬ |
» ²ÂÄãϲ»¶
ÄÏ´ó»¯Ñ§µ÷¼Á
ÒѾÓÐ11È˻ظ´
0703µ÷¼Á
ÒѾÓÐ4È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ113È˻ظ´
1
ÒѾÓÐ21È˻ظ´
0703 µ÷¼Á
ÒѾÓÐ6È˻ظ´
Î÷ÄÏij211ÕÐ27½ì²©Ê¿
ÒѾÓÐ33È˻ظ´
´óÁ¬¹¤Òµ½ÜÇà/³¤½ÍŶÓ-ÉúÎïÖʲÄÁÏ-´¢ÄÜµç³Ø·½ÏòÕÐÊÕ2026¼¶²©Ê¿Éú
ÒѾÓÐ0È˻ظ´
ÉîÛÚ´óѧ¸ßµÈÑо¿ÔºÕÔΰ¿ÎÌâ×éÕÐÊÕ»¯Ñ§µ÷¼ÁÉú
ÒѾÓÐ3È˻ظ´
Çൺ´óѧ¹Ì̬µç³ØÑо¿ÍŶÓÕÐÊÕ²ÄÁÏ¡¢»¯Ñ§¡¢ÎïÀíµÈ·½Ïò²©Ê¿Ñо¿Éú
ÒѾÓÐ18È˻ظ´
»¯Ñ§¹¤³Ì085602 305·ÖÇóµ÷¼Á
ÒѾÓÐ9È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¸ß˹opt+freÔËËãÀϳö´í£¬Çó¸ßÈËÖ¸µã
ÒѾÓÐ13È˻ظ´
¿ÉÒÔ°ïæÅŲéһϸß˹D01°²×°¹ý³ÌÖгöÏֵĴíÎóÂ𣬲»Ê¤¸Ð¼¤£¡
ÒѾÓÐ16È˻ظ´
·Ö×ÓÓÅ»¯×ÜÊdzö´í£¬Çë´ó¼Ò°ïæ
ÒѾÓÐ9È˻ظ´
ÇóÖú£¬l502´íÎóÔõô¸Ä£¿
ÒѾÓÐ11È˻ظ´
¸ß˹¼ÆËã´íÎó³öÏÖÄÚ´æ¿Õ¼ä²»×㣬ÊÔÑé¶àÖÖ·½·¨ÎÞЧ
ÒѾÓÐ19È˻ظ´
gaussian¼ÆËãÖгöÏÖ´íÎ󣬸ÃÔõô°ì£¿
ÒѾÓÐ13È˻ظ´
¼ÆËã¹ý¶É̬±¨l999´íÎó
ÒѾÓÐ12È˻ظ´
ÇóÖú£ºÓøß˹¼ÆË㣬×ÜÊdzöÏÖ2070´íÎó´úÂ룬Çë´óÏÀÃǰï°ïæ
ÒѾÓÐ5È˻ظ´
¸ß˹l9999´íÎó ²»ÊÕÁ²Ôõô°ì£¿£¨ÓÐͼÓÐÕæÏ࣬´ó¼Ò°ï¿´¿´£©
ÒѾÓÐ31È˻ظ´
ÓÐ3¸öB´íÎó£¬Çë´ó¼Ò°ïæ½â¾öÒ»ÏÂ
ÒѾÓÐ4È˻ظ´
¸ß˹L103´íÎóÇó½âÊÍ
ÒѾÓÐ5È˻ظ´
ÇóÖú¸ß˹ÖгöÏÖ´íÎó Ï£Íû°ïæ½â¾ö
ÒѾÓÐ9È˻ظ´
Ϊʲôһ¼ÆËã¾Í»á³öÏÖϵͳÕÒ²»µ½Ö¸¶¨ÎļþÄØ£¿Çó¸ß˹´óÉñ½â´ð°¡....
ÒѾÓÐ5È˻ظ´
¸ß˹ѰÕÒ¹ý¶É̬£¬distance matrix³ö´í£¬Çë¸ßÊÖ°ïÎÒ¿´¿´
ÒѾÓÐ3È˻ظ´
¸ß˹irc¼ÆËã³ö´í£¬Çë¸ßÊÖ°ïæ¿´Ò»ÏÂÔõô½â¾ö
ÒѾÓÐ8È˻ظ´
ʹÓà AUG-cc-pV6Z»ù×鼯Ë㣬³öÏÖ´íÎó¡£
ÒѾÓÐ10È˻ظ´
×ÜÊdzöÏÖ´íÎóÌáʾ£ºError termination in NtrErr: NtrErr Called from FileIO
ÒѾÓÐ5È˻ظ´
ÇóÖú¸ß˹¼ÆËãÖеļÆËã´íÎó Ôõô½â¾öѽ £¡
ÒѾÓÐ5È˻ظ´
Ç¿ÁÒÇóÖúError termination request processed by link 9999´íÎó
ÒѾÓÐ17È˻ظ´
¡¾ÇóÖú¡¿Error termination request processed by link 9999.
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿Error termination request processed by link 9999ÊÇʲô´íÎ󣿳ÌÐòÔÚÏÂÃæ
ÒѾÓÐ13È˻ظ´
¡¾ÇóÖú¡¿¸ß˹ÓÅ»¯¹ý¶É̬³ö´í
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿Çë¸ßÊÖ·ÖÎöϸß˹2070´íÎó£¬
ÒѾÓÐ7È˻ظ´
466962684
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 47
- Ìû×Ó: 21
- ÔÚÏß: 18.5Сʱ
- ³æºÅ: 1895338
- ×¢²á: 2012-07-16
- רҵ: ÎÞ»úºÏ³ÉºÍÖÆ±¸»¯Ñ§
4Â¥2014-05-19 12:05:39
ǹÏÂÓλê
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 718 (²©ºó)
- ½ð±Ò: 8336.9
- É¢½ð: 175
- ºì»¨: 80
- Ìû×Ó: 1498
- ÔÚÏß: 542.6Сʱ
- ³æºÅ: 2620258
- ×¢²á: 2013-08-28
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhou2009: ½ð±Ò+4 2014-05-19 12:51:06
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhou2009: ½ð±Ò+4 2014-05-19 12:51:06
| link9999´íÎó˵Ã÷δÊÕÁ²£¬ ÄãÐèÒª¿´ÏÂÿ²½µÄÄÜÁ¿±ä»¯£¬Èç¹ûÇ÷ÊÆÊǼõСµÄ£¬¿ÉÒÔÔö¼ÓÑ»·²½Êý£¬±ÈÈçopt=maxcyc£¬»òscf=maxcyc¡£Èç¹ûÄÜÁ¿ÊÇÕñµ´µÄ£¬¿ÉÒÔÊÔÊÔ¿´opt=gdiis¡£ÔÙ²»ÐУ¬³¢ÊÔopt=calcall |
2Â¥2014-05-16 13:00:42
astringent
ͳæ (ÖøÃûдÊÖ)
- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 2210.7
- É¢½ð: 1233
- ºì»¨: 4
- Ìû×Ó: 1180
- ÔÚÏß: 354.8Сʱ
- ³æºÅ: 900839
- ×¢²á: 2009-11-12
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
|
¿ÉÒԲ鿴¹¹ÐÍ£¬Èç¹û¹¹ÐÍÊÇÄãÏëÒªµÄ£¬ÇÒÄÜÁ¿ÓÖϽµÇ÷ÊÆ£¬¿ÉÒÔ¼ÌÐøËã¡£ ÁíÍ⻹Ҫ¿´ÄãÊÇʲôÌåϵ£¬ÊÇ·ñº¬½ðÊô£¬ÄãµÄÊäÈëÎļþÌ«¼òµ¥ÁË£¬Òª¼ÓÇ¿ÖÆÊÕÁ²Ïî¡£Èç¹û¶¼ÊǷǽðÊô£¬Ò²¿É¼ÓÈëiop(5/13=1) good luck |
3Â¥2014-05-16 13:54:28
466962684
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 47
- Ìû×Ó: 21
- ÔÚÏß: 18.5Сʱ
- ³æºÅ: 1895338
- ×¢²á: 2012-07-16
- רҵ: ÎÞ»úºÏ³ÉºÍÖÆ±¸»¯Ñ§
5Â¥2014-05-20 10:29:18













»Ø¸´´ËÂ¥
3QÎÒÊÔÒ»ÏÂ
