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suosuosky

铁杆木虫 (著名写手)

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注册: 2010-03-05
专业: 化学动力学

[交流] 【求助】Warning!!: The largest alpha MO coefficient is 。。。。！

各位大虾，菜鸟求助：

运行高斯出现下列错误中断：

**** Warning!!: The largest alpha MO coefficient is  0.16862145D+03

      Differentiating once with respect to electric field.
            with respect to dipole field.
      Electric field/nuclear overlap derivatives assumed to be zero.
      There are    3 degrees of freedom in the 1st order CPHF.  IDoFFX=0.
   3 vectors produced by pass  0 Test12= 2.72D-13 3.33D-08 XBig12= 4.19D+01 2.77D+00.
AX will form    3 AO Fock derivatives at one time.

源程序：
%chk=3-MBN-S0-opt+freq-RHF-6-311++dp.chk
%mem=150MW
%nprocshared=2
# opt freq rhf/6-311++g(d,p) nosymm

3-MBN optimization

0 1
C                -0.94608500 1.61787300 -0.00000100
C                0.32417600 2.15136400 0.00000700
C                1.44255700 1.32351000 0.00000900
C                1.25023600 -0.04553100 -0.00000200
C                -0.03001300 -0.60519800 -0.00001300
C                -1.13098300 0.23356400 -0.00001100
H                -1.81513900 2.24933600 0.00000100
H                0.45150300 3.21869400 0.00001700
H                -0.13322600 -1.67192400 -0.00002200
O                -2.40691800 -0.18747000 -0.00002200
C                -2.69670800 -1.56101700 0.00002200
H                -2.30239300 -2.04528100 0.88746500
H                -3.77326900 -1.63826500 0.00003900
H                -2.30241800 -2.04533300 -0.88740400
H                2.43489500 1.73328600 0.00001800
C                2.39521100 -0.93058900 -0.00000100
N                3.29215000 -1.62922900 0.00000000

输出文件中优化已经完成，但是频率计算未完成出现上述错误，

哪位高手能解释一下这是什么意思？怎样修改？可能原因是什么？

谢谢！！

[ Last edited by suosuosky on 2010-11-5 at 14:06 ]

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