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wxw0708

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 173.8
帖子: 14
在线: 8.8小时
虫号: 1515782
注册: 2011-11-29
专业: 化工系统工程

[求助] 高斯09w做过渡金属模拟，请教出现的L103错误如何解决，断电中断后这样处理对不对

L103错误看得比较多，貌似听说要用直角坐标系，可是我确实刚刚接触，不太懂怎么用直角坐标系，万望大家告诉我opt(cartesian) 这个怎么加，我这个构型是之前用B3LYP优化出来的，现在在用M062X再优化一次
L103错误的输入文件：
%chk=5S-2_c1_m0.chk
# m062x/gen 5d pseudo=read symm=loose scf=(maxcyc=1000)
  opt=tight freq=noraman

title

0 1
Ru,0,1.508589472,-0.0075598365,-0.1809879181
Ru,0,-1.281536045,-0.1622484083,0.0113445681
C,0,0.3762011058,-0.6370953263,1.3349597325
O,0,0.554159638,-1.1337706485,2.3872317409
N,0,2.610468039,-1.3900029353,-0.5743598084
O,0,3.3988569554,-1.9400288363,-1.2572509264
C,0,-1.9135742296,1.2098465724,1.1953022378
O,0,-2.3711960922,1.9682234824,1.9372313346
N,0,-1.9992387466,-1.8311967943,0.240880707
O,0,-2.7402985014,-2.7276922232,0.377985576
C,0,-2.5145354787,0.3686686797,-1.4055672536
O,0,-3.2466160771,0.7024231028,-2.2279350952
C,0,2.5948197205,1.4619172539,0.465733503
O,0,3.2871811174,2.2704009545,0.9137902494
C,0,0.1178473228,1.1808862062,-1.0601096585
O,0,0.0412717996,2.0431807567,-1.8582329889

N 0
S 6 1.00
.5909440000D+04 .2004000000D-02
.8874510000D+03 .1531000000D-01
.2047490000D+03 .7429300000D-01
.5983760000D+02 .2533640000D+00
.1999810000D+02 .6005760000D+00
.2686000000D+01 .2451110000D+00
S 1 1.00
.7192700000D+01 .1000000000D+01
S 1 1.00
.7000000000D+00 .1000000000D+01
S 1 1.00
.2133000000D+00 .1000000000D+01
P 4 1.00
.2678600000D+02 .1825700000D-01
.5956400000D+01 .1164070000D+00
.1707400000D+01 .3901110000D+00
.5314000000D+00 .6372210000D+00
P 1 1.00
.1654000000D+00 .1000000000D+01
D 1 1.00
.8000000000D+00 .1000000000D+01
****
O 0
S 6 1.00
7816.540000000 0.002031000
1175.820000000 0.015436000
273.188000000 0.073771000
   81.169600000 0.247606000
   27.183600000 0.611832000
   3.413600000 0.241205000
S 1 1.00
   9.532200000 1.000000000
S 1 1.00
   0.939800000 1.000000000
S 1 1.00
   0.284600000 1.000000000
P 4 1.00
   35.183200000 0.019580000
   7.904000000 0.124189000
   2.305100000 0.394727000
   0.717100000 0.627375000
P 1 1.00
   0.213700000 1.000000000
D 1  1.00
   0.850000000 1.000000000
****
C 0
S 6 1.00
  0.4232610000D+04  0.2029000000D-02
  0.6348820000D+03  0.1553500000D-01
  0.1460970000D+03  0.7541100000D-01
  0.4249740000D+02  0.2571210000D+00
  0.1418920000D+02  0.5965550000D+00
  0.1966600000D+01  0.2425170000D+00
S 1 1.00
  0.5147700000D+01  0.1000000000D+01
S 1 1.00
  0.4962000000D+00  0.1000000000D+01
S 1 1.00
  0.1533000000D+00  0.1000000000D+01
P 4 1.00
  0.1815570000D+02  0.1853400000D-01
  0.3986400000D+01  0.1154420000D+00
  0.1142900000D+01  0.3862060000D+00
  0.3594000000D+00  0.6400890000D+00
P 1 1.00
  0.1146000000D+00  0.1000000000D+01
D 1 1.00
  0.7500000000D+00  0.1000000000D+01
****
Ru 0
SDD
****

Ru 0
SDD
L103输出文件的末尾：
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
NTrRot= -1 NTRed= 78 NAtoms= 16 NSkip= 36 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in f:\G09W\l103.exe at Fri Mar 16 17:07:49 2012.
Job cpu time:  0 days  0 hours 47 minutes 35.0 seconds.
File lengths (MBytes):  RWF=    47 Int=    0 D2E=    0 Chk=    2 Scr=    1
还有我之前有一个文件运行到一半机房断电重启了，找了比较多的方法，终于修改成功，就是不知道能不能接着之前的继续算，还是会和之前的有点不一样
原文件开头
%chk=6S-3_c1_M0.chk
# m062x/gen 5d pseudo=read symm=loose scf=(maxcyc=1000)
  opt=tight freq=noraman
我更改为
%chk=F:\G09W\6S-3_c1_M0.chk
# opt=(tight,restart) m062x/gen 5d pseudo=read symm=loose scf=(maxcyc=1000)
  freq=noraman geom=check guess=read
发现可以运行虽然问得比较简单的问题，希望高手能够帮我解答一下，谢谢

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