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小鱼儿1703

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注册: 2009-05-08
性别: GG
专业: 高分子科学

[交流] 【求助】计算中断已有1人参与

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 2-A.
of initial guess= 0.7500
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
EnCoef did    1 forward-backward iterations
EnCoef did    3 forward-backward iterations
EnCoef did    3 forward-backward iterations
EnCoef did    1 forward-backward iterations
EnCoef did 100 forward-backward iterations

这是怎么回事啊？算不下去了！

输入如下：

*********************************************
%chk=er cha su.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route:  MaxDisk=2000MB
----------------------------
# opt freq ub3lyp/6-31g(d,p)

算的是自由基能量，电荷 0，多重度 2，图我截不过来，说简单一点就是在苯环上一O-H失去H原子，的苯氧基自由基

高手指点一下！谢谢……

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