计算化学公社

标题: ELF任务运行错误 [打印本页]

作者
Author: HERO 时间: 2015-11-2 20:54
标题: ELF任务运行错误
各位大侠：本人做了想要做一个基态和激发态的ELF分析，基态任务提交后出错  大家给指导下
输入文件
%nprocshared=12
%mem=16GB
%chk=ELF-S0.chk
#p m052x/6-311++g(3d,2p) nosymm out=wfn

ELF-S0

0 1
  C       -2.307287000000    0.550770000000    -0.338723000000
  C       -2.323719000000    -0.748485000000    -0.833678000000
  C       -3.500639000000    -1.483268000000    -0.790785000000
  C       -4.658791000000    -0.932625000000    -0.261356000000
  C       -4.629553000000    0.368286000000    0.227289000000
  C       -3.461446000000    1.112893000000    0.192884000000
  O       -1.180469000000    1.315064000000    -0.352396000000
  H       -1.422706000000    -1.175257000000    -1.248946000000
  H       -3.507849000000    -2.490684000000    -1.175633000000
  H       -5.570056000000    -1.506425000000    -0.230374000000
  H       -5.523301000000    0.808138000000    0.640590000000
  H       -3.423436000000    2.121953000000    0.569308000000
  H       -0.439483000000    0.798457000000    -0.684925000000
  Si       2.190455000000    -0.069895000000    0.090941000000
  C       1.324548000000    0.252641000000    1.726094000000
  C       0.393089000000    -0.893829000000    2.142662000000
  H       2.088859000000    0.416195000000    2.487321000000
  H       0.756114000000    1.177902000000    1.647133000000
  H       -0.099079000000    -0.679568000000    3.088004000000
  H       0.940795000000    -1.826541000000    2.258345000000
  H       -0.385302000000    -1.054415000000    1.399337000000
  C       3.214328000000    -1.644941000000    0.149648000000
  C       3.206989000000    1.412418000000    -0.456142000000
  H       1.132302000000    -0.277434000000    -0.958513000000
  C       2.354491000000    2.681646000000    -0.593356000000
  H       4.009384000000    1.571627000000    0.265156000000
  H       3.685417000000    1.178945000000    -1.406523000000
  H       2.948044000000    3.524160000000    -0.939635000000
  H       1.906020000000    2.960320000000    0.356921000000
  H       1.543982000000    2.534786000000    -1.305025000000
  C       3.935638000000    -1.936477000000    -1.172694000000
  H       3.936277000000    -1.556593000000    0.962326000000
  H       2.557540000000    -2.474474000000    0.408884000000
  H       4.480153000000    -2.876609000000    -1.130645000000
  H       4.649486000000    -1.151610000000    -1.410718000000
  H       3.228333000000    -1.999026000000    -1.997428000000
运行后提示错误
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
            1
   1  C 1.388190
   2  C -0.095260
   3  C 0.088737
   4  C -0.524862
   5  C -0.000265
   6  C -0.639278
   7  O -0.244774
14  Si 1.615117
15  C -0.673034
16  C -0.034755
22  C -0.479928
23  C -0.432578
25  C -0.016119
31  C 0.048808
Electronic spatial extent (au):  <R**2>=          5046.4529
Charge=             0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=             1.5943 Y=          -0.9364 Z=             0.3120  Tot=             1.8751
Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -90.5137 YY=          -95.4823 ZZ=          -98.4142
XY=             1.5282 XZ=          -1.2929 YZ=             2.8117
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=             4.2897 YY=          -0.6789 ZZ=          -3.6108
XY=             1.5282 XZ=          -1.2929 YZ=             2.8117
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=          -17.9979  YYY=          -1.3937  ZZZ=             4.4446  XYY=          -4.7348
  XXY=             0.7009  XXZ=          16.2564  XZZ=          13.2580  YZZ=             2.5577
  YYZ=          -1.1811  XYZ=          -10.7361
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=       -4965.7091 YYYY=       -1177.1223 ZZZZ=          -674.1151 XXXY=          13.8324
XXXZ=          -62.4051 YYYX=             4.6627 YYYZ=          16.0660 ZZZX=          -5.7083
ZZZY=          -1.5979 XXYY=       -1022.0077 XXZZ=       -1027.9351 YYZZ=          -310.9577
XXYZ=          34.0754 YYXZ=             3.2069 ZZXY=             0.2722
N-N= 9.800084253117D+02 E-N=-3.917437610727D+03  KE= 8.326359602294D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Sun Sep 29 03:02:08 2013, MaxMem=  2147483648 cpu:       4.1
(Enter /public/g09/l9999.exe)
1\1\GINC-NODE12\SP\RM052X\6-311++G(3d,2p)\C12H22O1Si1\HSZHAI\29-Sep-20
13\0\\#p m052x/6-311++g(3d,2p) nosymm out=wfn\\ELF-S0\\0,1\C,0,-2.3072
87,0.55077,-0.338723\C,0,-2.323719,-0.748485,-0.833678\C,0,-3.500639,-
1.483268,-0.790785\C,0,-4.658791,-0.932625,-0.261356\C,0,-4.629553,0.3
68286,0.227289\C,0,-3.461446,1.112893,0.192884\O,0,-1.180469,1.315064,
-0.352396\H,0,-1.422706,-1.175257,-1.248946\H,0,-3.507849,-2.490684,-1
.175633\H,0,-5.570056,-1.506425,-0.230374\H,0,-5.523301,0.808138,0.640
59\H,0,-3.423436,2.121953,0.569308\H,0,-0.439483,0.798457,-0.684925\Si
,0,2.190455,-0.069895,0.090941\C,0,1.324548,0.252641,1.726094\C,0,0.39
3089,-0.893829,2.142662\H,0,2.088859,0.416195,2.487321\H,0,0.756114,1.
177902,1.647133\H,0,-0.099079,-0.679568,3.088004\H,0,0.940795,-1.82654
1,2.258345\H,0,-0.385302,-1.054415,1.399337\C,0,3.214328,-1.644941,0.1
49648\C,0,3.206989,1.412418,-0.456142\H,0,1.132302,-0.277434,-0.958513
\C,0,2.354491,2.681646,-0.593356\H,0,4.009384,1.571627,0.265156\H,0,3.
685417,1.178945,-1.406523\H,0,2.948044,3.52416,-0.939635\H,0,1.90602,2
.96032,0.356921\H,0,1.543982,2.534786,-1.305025\C,0,3.935638,-1.936477
,-1.172694\H,0,3.936277,-1.556593,0.962326\H,0,2.55754,-2.474474,0.408
884\H,0,4.480153,-2.876609,-1.130645\H,0,4.649486,-1.15161,-1.410718\H
,0,3.228333,-1.999026,-1.997428\\Version=ES64L-G09RevD.01\HF=-835.3636
546\RMSD=8.789e-09\Dipole=0.6272548,-0.3684191,0.1227521\Quadrupole=3.
1892902,-0.5047531,-2.6845371,1.136207,-0.9612238,2.0904097\PG=C01 [X(
C12H22O1Si1)]\\@
Blank file name read.
Error termination via Lnk1e in /public/g09/l9999.exe at Sun Sep 29 03:02:08 2013.
Job cpu time:    0 days  1 hours 59 minutes  3.4 seconds.
File lengths (MBytes):  RWF= 237 Int=    0 D2E=    0 Chk=    17 Scr=
不知道啥原因？  输入文件参照F:\Multiwfn_3.3.8(dev)_bin_Win\examples\genpromol\COBH3.gjf文件格式。谢谢！

作者
Author: sobereva 时间: 2015-11-2 22:36
末尾空一行写.wfn文件的输出路径

PS：用这样的基组白浪费时间，6-311G**对ELF足够了。nosymm也不需要写。

作者
Author: HERO 时间: 2015-11-3 20:04
本帖最后由 HERO 于 2015-11-3 20:10 编辑

谢谢sob的回复。已运行正常，输出基态wfn文件，在计算激发态是加入td=(singlets,root=1) 正在运行中。基态的ELF图和构型如如下，怎样能在ELF图中把所有元素符号标注出来？另外，图形说明了怎样的问题？我主要想讨论的是O-H... H-SI双氢键的作用。谢谢

作者
Author: sobereva 时间: 2015-11-3 20:26
ELF图形对于讨论一般强度氢键没什么用，除非更进一步定量考察ELF，诸如Theor Chem Acc (2000) 104:13-21、J. Phys. Chem. A 2011, 115, 10078-10086。

作图时距离作图平面比较远的原子的标签不会显示在图上。如果非要让那些原子在平面上的投影位置显示出来，后处理菜单选17 Set the distance criterion for showing atom labels，然后输入一个比默认值更大的值。

作者
Author: HERO 时间: 2015-11-3 20:35

sobereva 发表于 2015-11-3 20:26
ELF图形对于讨论一般强度氢键没什么用，除非更进一步定量考察ELF，诸如Theor Chem Acc (2000) 104:13-21、J ...

谢谢sob回复。正在哇哇学习中

欢迎光临计算化学公社 (http://bbs.keinsci.com/)