24小时热门版块排行榜

返回列表

hunter1213

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 124.3
散金: 405
红花: 1
帖子: 70
在线: 99.4小时
虫号: 3663479
注册: 2015-01-26
性别: GG
专业: 应用有机化学

[求助] 优化过程中出现2070错误已有1人参与

本人小白，刚接触gaussian，不知道这是什么情况。还请各位帮忙解答。

out文件最后几行
Electronic spatial extent (au):  <R**2>=          1641.9573
Charge=             0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=             1.4327 Y=             0.5559 Z=             0.2322  Tot=             1.5542
Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -64.7734 YY=          -64.4773 ZZ=          -70.7268
XY=             1.2676 XZ=          -13.0546 YZ=          -7.6965
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=             1.8858 YY=             2.1819 ZZ=          -4.0676
XY=             1.2676 XZ=          -13.0546 YZ=          -7.6965
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=          -28.2936  YYY=             6.9537  ZZZ=          -3.6107  XYY=          23.8909
  XXY=          -21.8078  XXZ=          -26.0289  XZZ=             3.6222  YZZ=             6.7708
  YYZ=          -1.7146  XYZ=             4.5762
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=       -1225.5012 YYYY=          -319.2144 ZZZZ=          -320.6480 XXXY=          20.9003
XXXZ=          -136.3947 YYYX=             3.5439 YYYZ=          -21.3362 ZZZX=          -18.8944
ZZZY=          -11.6116 XXYY=          -242.4663 XXZZ=          -309.1094 YYZZ=          -99.3917
XXYZ=          -26.8804 YYXZ=          -29.8411 ZZXY=          -3.9492
N-N= 7.428124081943D+02 E-N=-4.267113720733D+03  KE= 1.168670379084D+03

MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE
Error termination request processed by link 9999.
Error termination via Lnk1e in D:\G09W\l9999.exe at Thu Jan 21 18:17:24 2016.
Job cpu time:  0 days  6 hours 21 minutes 45.0 seconds.
File lengths (MBytes):  RWF=    25 Int=    0 D2E=    0 Chk=    3 Scr=    1

回复此楼