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36du

银虫 (正式写手)

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虫号: 443275
注册: 2007-10-27
性别: MM
专业: 分析化学

[交流] 【求助】不同温度下计算频率的输入错误，怎么办啊？

改变热力学参数计算freq，出错如下，请教高人
输入：
# opt freq=readisotopes b3lyp/6-31g

H2O 2freq

0 1
O
H                1             B1
H                1             B2 2             A1
O                1             B3 3             A2 2             D1
H                4             B4 1             A3 3             D2
H                4             B5 1             A4 3             D3
400 3.0
16
1
1
16
1
1
B1          0.97468372
B2          0.97468273
B3          2.77707467
B4          0.97401283
B5          0.98714483
A1          109.59899517
A2          110.93946031
A3          112.98281957
A4          4.01894141
D1          122.84862214
D2          118.96537330
D3          118.96137183
输出：
Charge =  0 Multiplicity = 1
O
H                   1 B1
H                   1 B2    2 A1
O                   1 B3    3 A2    2 D1    0
H                   4 B4    1 A3    3 D2    0
H                   4 B5    1 A4    3 D3    0
  WANTED A STRING AS INPUT.
  FOUND A FLOATING POINT NUMBER AS INPUT.
400  3.0



?
Error termination via Lnk1e in f:\gaussian\l101.exe at Fri Nov 28 15:25:24 2008.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    7 Scr=    1

[ Last edited by 36du on 2008-11-28 at 17:23 ]

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