24小时热门版块排行榜

>论坛更新日志 (3940)
>文献求助 (426)
>导师招生 (365)
>虫友互识 (363)
>休闲灌水 (239)
>考博 (166)
>硕博家园 (120)
>招聘信息布告栏 (116)
>博后之家 (95)
>论文投稿 (89)
>基金申请 (67)
>考研 (61)
>公派出国 (60)
>论文道贺祈福 (53)
>找工作 (42)
>教师之家 (36)

返回列表

当前主题已经存档。

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

zhaoguodong

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 633.6
帖子: 101
在线: 4.7小时
虫号: 286897
注册: 2006-10-15
专业: 有机化工

[交流] 求助：在溶剂中频率分析出错原因

输入文件为：
%chk=IM2-R-O.chk
%mem=1000mb
#b3lyp/6-311G*  opt  scrf=dipole freq

im2-R

1 1
6                2.722429 0.104564 -0.000030
6                2.076867 -1.136837 0.000100
7                0.750483 -1.248448 -0.000010
6                0.055317 -0.119212 -0.000013
6                0.569018 1.173475 0.000048
6                1.957172 1.270023 -0.000028
7                -1.344674 -0.402639 -0.000170
7                -2.250854 0.459734 0.000080
8                -3.437744 -0.122103 0.000027
1                3.804739 0.151007 -0.000285
1                2.636745 -2.065400 0.000273
1                -0.068690 2.048434 0.000224
1                2.432585 2.243643 -0.000056
1                -1.576288 -1.407148 -0.000068
1                -4.096644 0.593675 -0.000069

4.00  78.39

输出文件为：

There are 180 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
180 basis functions, 318 primitive gaussians, 189 cartesian basis functions
32 alpha electrons    32 beta electrons
   nuclear repulsion energy    416.4191453796 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 180 RedAO= T  NBF= 180
NBsUse= 180 1.00D-06 NBFU= 180
Initial guess read from the checkpoint file:
IM2-R-O.chk
Initial guess orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A)
  WANTED A FLOATING POINT NUMBER AS INPUT.
  FOUND AN END-OF-LINE FOR INPUT.




?
Error termination via Lnk1e in E:\g03w\Gaussian 03W\l502.exe at Mon Jan 14 21:53:06 2008.
Job cpu time:  0 days  0 hours  0 minutes 27.0 seconds.
File lengths (MBytes):  RWF=    47 Int=    0 D2E=    0 Chk=    6 Scr=    1
优化已经完成，做频率分析时出错

回复此楼