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曼宁不言

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 131.9
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帖子: 183
在线: 38.8小时
虫号: 1841358
注册: 2012-05-31
专业: 书法

[求助] 计算报错l999

高斯输入文件：
%chk=/home-gk/users/nscc229_ZY/lishangjun/li-1/c5-2.chk
%Nprocshared=1
# B3LYP/6-311+G(d,p) opt freq scf=maxcycle=500

Title Card Required

0 2
C                0.53240273 0.71392238 -0.07243650
C                0.39205649 2.02956168 -0.86046960
C                -0.68415421 -0.18667891 -0.35617322
C                0.60182543 1.02313136 1.43460375
C                1.81988320 -0.01032461 -0.50770692
O                -1.87967179 0.48583615 0.04800646
O                -2.92243489 -0.28610782 -0.19519644
H                -0.50249163 2.53277224 -0.55804145
H                0.34382123 1.81472167 -1.90756899
H                1.23732657 2.65530413 -0.66332785
H                -0.58664092 -1.10079193 0.19135627
H                -0.73238947 -0.40151891 -1.40327261
H                -0.29272269 1.52634192 1.73703190
H                1.44709552 1.64887381 1.63174549
H                0.69933873 0.10901834 1.98213324
H                2.74101002 0.18385628 0.00093751
H                1.79330450 -0.70771606 -1.31877950
H                -2.83494632 -1.10624660 0.29604497

输入文件：
Baa -0.0731 -39.016 -13.922 -13.014  0.2943  0.8818  0.3685
16 H(1) Bbb -0.0010 -0.529 -0.189 -0.177 -0.4295 -0.2224  0.8753
            Bcc    0.0741 39.545 14.111 13.191  0.8538 -0.4158  0.3132

            Baa -0.0725 -38.663 -13.796 -12.897  0.8632  0.0576  0.5016
17 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 -0.4874 -0.1639  0.8576
            Bcc    0.0742 39.576 14.122 13.201 -0.1317  0.9848  0.1134

            Baa -0.0017 -0.887 -0.316 -0.296 -0.1861  0.3819  0.9053
18 H(1) Bbb -0.0008 -0.430 -0.154 -0.144 -0.3302  0.8435 -0.4237
            Bcc    0.0025    1.317    0.470    0.439  0.9254  0.3778  0.0309

---------------------------------------------------------------------------------

AND ALL THIS SCIENCE I DON'T UNDERSTAND
IT'S JUST MY JOB FIVE DAYS A WEEK

                        -- ELTON JOHN, "ROCKET MAN"
Error termination request processed by link 9999.
Error termination via Lnk1e in /home-gk/users/nscc229_ZY/software/g09/l9999.exe at Fri Aug  9 04:20:17 2013.
Job cpu time:  0 days  8 hours 21 minutes  7.2 seconds.
File lengths (MBytes):  RWF=    59 Int=    0 D2E=    0 Chk=    5 Scr=    1

请教：
该怎么修改

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