²é¿´: 2453  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

[½»Á÷] ¡¾ÇóÖú¡¿TD-DFT ÓÅ»¯Çó¾È ÒÑÓÐ6È˲ÎÓë

ÎÒµÄÊäÈëÎļþÈçÏ£º
CODE:
%chk="benz_td_631gd.chk"
%mem=12GB
%nprocs=8
#P b3lyp/6-31g(d) opt

dft opt

0,1
C
C,1,CC
C,1,CC,2,120.
C,2,CC,1,120.,3,0.,0
C,3,CC,1,120.,2,0.,0
C,4,CC,2,120.,1,0.,0
H,1,CH,2,120.,4,180.,0
H,2,CH,1,120.,7,0.,0
H,3,CH,1,120.,7,0.,0
H,4,CH,2,120.,8,0.,0
H,5,CH,3,120.,9,0.,0
H,6,CH,4,120.,10,0.,0
      Variables:
CC=1.38270049
CH=1.07316153

--Link1--
%chk="benz_td_631gd.chk"
%mem=12GB
%nprocs=8
#P b3lyp/6-31g(d) geom=check td

td-dft Excited States

0,1

--Link1--
%chk="benz_td_631gd.chk"
%mem=12GB
%nprocs=8
#P td(root=1,read) b3lyp/6-31g(d) guess=read geom=check opt freq

tddft Excited States Opt Freq

0,1

ÔËÐе½×îºóÒ»¸öÈκÎʱ£¬³öÏÖÁËÈçÏ´íÎó£º
ÒýÓûØÌû:
******************************************
Gaussian 03:  EM64T-G03RevD.02  1-Mar-2006
                27-May-2010
******************************************
%chk="benz_td_631gd.chk"
%mem=12GB
%nprocs=8
Will use up to    8 processors via shared memory.
Default route:  MaxDisk=300GB
----------------------------------------------------------------
#P td(root=1,read) b3lyp/6-31g(d) guess=read geom=check opt freq
----------------------------------------------------------------

Warning:  this job cannot use analytic gradients
           and so will do many energy evaluations.

1/14=-1,26=3,29=20002,38=1/1,14;
2/29=3,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3;
4/5=1/1;
5/5=2,38=6/2;
8/6=1,10=2,27=40265318400/1;
9/8=1,27=40265318400,42=1,49=3/14;
6/7=2,8=2,9=2,10=2/1;
1/14=-1/14(3);
2/29=3/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
2/29=3/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=1,10=2,27=40265318400/1;
9/8=1,27=40265318400,42=1,49=4/14;
1/14=-1/14(-6);
2/29=3/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
Leave Link    1 at Thu May 27 23:33:59 2010, MaxMem= 1610612736 cpu:       0.4
(Enter /home/software/Gaussian/g03/l101.exe)
-----------------------------
tddft Excited States Opt Freq
-----------------------------
Redundant internal coordinates taken from checkpoint file:
"benz_td_631gd.chk"
Charge =  0 Multiplicity = 1
C,0,-0.0120573677,0.,-0.0069613245
C,0,-0.0120573677,0.,1.3896618145
C,0,1.1974537502,0.,-0.7052728939
C,0,1.1974537502,0.,2.0879733839
C,0,2.406964868,0.,-0.0069613245
C,0,2.406964868,0.,1.3896618145
H,0,-0.9534223209,0.,-0.5504586336
H,0,-0.9534223209,0.,1.9331591236
H,0,1.1974537502,0.,-1.7922675122
H,0,1.1974537502,0.,3.1749680022
H,0,3.3483298212,0.,-0.5504586336
H,0,3.3483298212,0.,1.9331591236
Recover connectivity data from disk.
                    Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
IAtWgt=          12          12          12          12          12          12           1           1           1           1
AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250
NucSpn=           0           0           0           0           0           0           1           1           1           1
AtZEff=  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -3.6000000  -1.0000000  -1.0000000  -1.0000000  -1.0000000
NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460

  Atom        11          12
IAtWgt=           1           1
AtmWgt=   1.0078250   1.0078250
NucSpn=           1           1
AtZEff=  -1.0000000  -1.0000000
NQMom=    0.0000000   0.0000000
NMagM=    2.7928460   2.7928460
Leave Link  101 at Thu May 27 23:33:59 2010, MaxMem= 1610612736 cpu:       0.2
(Enter /home/software/Gaussian/g03/l114.exe)

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
INITIALIZATION PASS


************************************************
** ERROR IN INITNF. NUMBER OF VARIABLES (  0) **
**   INCORRECT (SHOULD BE BETWEEN 1 AND 50)   **
************************************************


Error termination via Lnk1e in /home/software/Gaussian/g03/l114.exe at Thu May 27 23:33:59 2010.

ÇëÎÊÊÇʲôԭÒòÔì³ÉµÄ£¿ÈçºÎÐÞ¸ÄÊäÈëÎļþ£¿

·Ç³£¸Ðл£¡£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

huangraul88

Ìú³æ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÄãÕâ¸öÓиöºÜÃ÷ÏԵĴíÎó°¡£¬ÊäÈëÃüÁîÀïtdºóÃæÖ»ÓÐroot=1£¬Ã»ÓÐnstats°¡£¡Ö¸¶¨ÏÂnstatsÊýÄ¿ÊÔÊÔ£¬Ó¦¸ÃOK£¡
6Â¥2012-07-16 17:07:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡ï
snoopyzhao(½ð±Ò+3):лл£¡»ØÍ·ÎÒÊÔһϣ¬ÁíÍ⣬µÚ¶þ²½ÖÐûÓбäÁ¿²¿·Ö°¡£¬Ö»ÓеÚÒ»²½ÖÐÓÐÕâЩ±äÁ¿£¬°ÑËüÃǺóÃæ¼ÓÒ»¸ö D0£¿ 2010-05-28 13:03:25
aylayl08(½ð±Ò+1):лл½»Á÷ 2010-05-28 13:37:55
ÔÚµÚ¶þ²½£¬°Ñ±äÁ¿²¿·Ö¸Ä³ÉÕâÑùÊÔÒ»ÊÔ¡£
CC=1.38270049 D
CH=1.07316153 D
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
2Â¥2010-05-28 08:10:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Roseshu

½ð³æ (ÕýʽдÊÖ)

snoopyzhao(½ð±Ò+2):±äÁ¿Ì«¶àÊÇʲôÒâ˼£¿ 2010-05-28 19:38:57
²»ÊÇÒòΪ±äÁ¿Ì«¶àÁËÂð£¿
3Â¥2010-05-28 14:03:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Roseshu

½ð³æ (ÕýʽдÊÖ)

snoopyzhao(½ð±Ò+5):¶àл£¡ÄÇôÈçºÎ´Ó¶à²½ÈÎÎñÖлñÈ¡ÉÏÒ»²½µÄ½á¹¹£¬²¢ÇÒÊÇ z-matrix µÄ¸ñÊ½ÄØ£¿ 2010-05-29 11:58:13
INITNF. NUMBER OF VARIABLES SHOULD BE BETWEEN   1 AND 50
xyz×ø±êËü¿ÉÄÜÅжϲ»¶Ô×ÔÓɶȣ¬Ð´³Éz×ø±ê£¬±£Ö¤±äÁ¿ÊýÔÚ1-50Ö®¼ä
4Â¥2010-05-29 10:16:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ¹ú×ÔÈ»ÃæÉϸ´ÅÌ~»¶Ó­ÌÖÂÛ (½ð±Ò+15) +13 ÇçÌì¼ÓÓÍ 2026-08-26 14/700 2026-08-28 18:36 by huagongfeihu
[»ù½ðÉêÇë] Ϊʲô×ÊÖúÊý¸÷´ó¸ßУ¶¼´´Ð¸ߣ¬×Ô¼ºÉêÇëÔõô¾ÍÕâôÄÑ +11 Kittylucky 2026-08-27 12/600 2026-08-28 16:26 by lyxiaomc
[»ù½ðÉêÇë] »ù½ð²»ÖУ¬¹²Ãã +11 eulota 2026-08-26 11/550 2026-08-28 14:22 by »ðÐdz¬ÈËxi
[»ù½ðÉêÇë] 2026ÄêÒ¶ÆóËï»ù½ð +3 bud_bud 2026-08-27 6/300 2026-08-28 11:53 by bud_bud
[»ù½ðÉêÇë] Ôõô²é°¡ +6 huang1991js 2026-08-26 6/300 2026-08-28 08:42 by winsaint
[»ù½ðÉêÇë] ÄÄλ¸ßÈËÖÐÁË£¬°Ñ²éѯµ½µÄ½ØÍ¼Ìù³öÀ´ÈÃÎÒ¿´¿´£¬ÈÃÎÒ³¤³¤¼ûʶ +5 yuleib84 2026-08-26 6/300 2026-08-28 00:02 by yudaoqian88
[»ù½ðÉêÇë] »ù½ðδÖУ¬ÕâÖÖ´ð¸´ÊÇÄ£°åÂ𣿠+5 zhaosm1982 2026-08-27 6/300 2026-08-27 16:00 by lfy8008
[»ù½ðÉêÇë] ¿´°åÉÏÕâô¶àÖеģ¬ÓеãÏñ50ÈËȺÀï49¸öÈ˶¼ÊÇÆ­×ÓµÄÄÇÖָоõ¡­¡­ +5 a089 2026-08-26 6/300 2026-08-27 14:05 by jonewore
[»ù½ðÉêÇë] Ôõô¿´Çà»ùÖÐÁËûÓа¡ +5 Ò¶¾Å΢ 2026-08-26 5/250 2026-08-27 10:35 by l_zh2008
[»ù½ðÉêÇë] ÎÒ²»Àí½â£¡ +15 Edward_pc 2026-08-26 23/1150 2026-08-26 20:34 by zzuzxg
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +9 Ñ׻ƹóëÐ 2026-08-22 10/500 2026-08-26 15:40 by semaglutide
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+25 ľˮ˼¶¹ 2026-08-25 28/1400 2026-08-26 14:53 by draco1987
[»ù½ðÉêÇë] ¹úºÏÀïÃæÄÜ¿´µ½ÁË +7 Ò»»³Ü°Çï 2026-08-26 7/350 2026-08-26 11:23 by zhaosm1982
[»ù½ðÉêÇë] ϵͳ½ø²»È¥ +4 yanglien 2026-08-26 5/250 2026-08-26 11:10 by wenfengw83
[»ù½ðÉêÇë] ÏîÄ¿ÐÅÏ¢ºÍ¾­·ÑÐÅÏ¢ÔÚϵͳÀï¶¼¿ÉÒÔ¿´µ½ÁË +6 wittyboy 2026-08-26 14/700 2026-08-26 10:55 by wittyboy
[»ù½ðÉêÇë] ¹úºÏ¿É²éÁË +3 paperzjh 2026-08-26 3/150 2026-08-26 10:41 by LemmonTr
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ÔÚ¼á±ù»¹¸Ç×ű±º£µÄʱºò£¬ÎÒ¿´µ½ÁËÅ­·ÅµÄ÷»¨¡£ (½ð±Ò+10) +6 ziyangfang 2026-08-25 9/450 2026-08-25 20:26 by huagongfeihu
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+9 yuleib84 2026-08-25 10/500 2026-08-25 17:14 by alexon
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û