24小时热门版块排行榜

返回列表

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

516518

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 1089.5
散金: 3
红花: 17
帖子: 65
在线: 64.7小时
虫号: 245871
注册: 2006-04-29
专业: 光谱分析

[求助] Gaussian09运行异常快，正常吗已有3人参与

各位大侠好，新手刚开始学Gaussian，安装在联想T440笔记本上，是从虫子下的Gaussian09 B0.1版本Linux 64位。试着运算了一下H2O频率运算。根据前辈介绍，一般要几分钟，但是我这个只运行了1秒就完成了，查看结果也是正常结束。请教前辈，这是什么原因？（具体结果见附件）

#P B3LYP/6-31+ opt=calcall freq

0 1
O
H  1 R
H  1 R       2 A

R  0.9894
A  100

Gaussian 09:  EM64L-G09RevB.01

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Red2BG is reusing G-inverse.
Internal  Forces:  Max    0.000104838 RMS    0.000088921
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
                        R1       R2       A1
         R1          0.49677
         R2       -0.01121 0.49677
         A1          0.03868 0.03868 0.15299
ITU=  0
   Eigenvalues --- 0.14422 0.49432 0.50798
Angle between quadratic step and forces=  15.04 degrees.
Linear search not attempted -- first point.
Iteration  1 RMS(Cart)=  0.00020881 RMS(Int)=  0.00000001
Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
ClnCor:  largest displacement from symmetrization is 5.53D-16 for atom    1.
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       1.84189 0.00010 0.00000 0.00020 0.00020 1.84210
R2       1.84189 0.00010 0.00000 0.00020 0.00020 1.84210
A1       1.92734 0.00004 0.00000 0.00017 0.00017 1.92752
      Item             Value    Threshold  Converged?
Maximum Force          0.000105    0.000450    YES
RMS    Force          0.000089    0.000300    YES
Maximum Displacement    0.000199    0.001800    YES
RMS    Displacement    0.000209    0.001200    YES
Predicted change in Energy=-2.476308D-08
Optimization completed.
-- Stationary point found.
                        ----------------------------
                        ! Optimized Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                0.9747       -DE/DX = 0.0001             !
! R2 R(1,3)                0.9747       -DE/DX = 0.0001             !
! A1 A(2,1,3)             110.4287       -DE/DX = 0.0                !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

#P Geom=AllCh
eck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq\\H2O freqency\\0
,1\O,0.0408083474,0.,0.0342422693\H,-0.0477735073,0.,1.004896367\H,0.9
813339507,0.,-0.2215461432\\Version=EM64L-G09RevB.01\State=1-A1\HF=-76
.4011969\RMSD=6.233e-10\RMSF=5.755e-05\ZeroPoint=0.0205181\Thermal=0.0
233544\Dipole=0.7673285,0.,0.6438651\DipoleDeriv=-0.4231553,0.,0.07798
03,0.,-0.9532715,0.,0.0779803,0.,-0.4506553,0.3546408,0.,-0.0707777,0.
,0.4766357,0.,-0.0576544,0.,0.0822645,0.0685144,0.,-0.0072026,0.,0.476
6357,0.,-0.0203259,0.,0.3683909\Polar=6.7482557,0.,5.3939152,-0.950041
3,0.,7.0832915\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.49374729,0.,-0.0000
4938,-0.16067826,0.,0.55041112,-0.04563826,0.,0.01112770,0.05255932,0.
,0.00002469,0.,0.,-0.00007745,0.07858410,0.,-0.47644094,-0.06154035,0.
,0.48924584,-0.44810903,0.,0.14955056,-0.00692106,0.,-0.01704375,0.455
03009,0.,0.00002469,0.,0.,0.00005275,0.,0.,-0.00007745,0.08209415,0.,-
0.07397017,0.05041265,0.,-0.01280490,-0.13250681,0.,0.08677507\\0.0000
6315,0.,0.00005299,0.00003207,0.,-0.00010235,-0.00009522,0.,0.00004936
\\\@

Job cpu time:  0 days  0 hours  0 minutes  1.1 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1
Normal termination of Gaussian 09 at Sat Sep 13 15:14:13 2014.

回复此楼