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zhaojy008

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注册: 2009-02-21
专业: 理论和计算化学

[求助] 用Multiwfn程序打不开.37文件

Gaussian 09计算生成NBO11.37文件后利用Multiwfn程序看NBO轨道，但生成的图形文件中什么也没有，请问是怎么回事？我的输入文件如下：
%mem=10GB
%nprocshared=32
#p b3lyp/6-311++g(d,p) pop=NBOread density nosymm

no

0 1
C                5.57107100 3.32951700 -0.79879200
C                4.19958300 3.47368100 -1.06037500
C                6.07336600 2.13411300 -0.29793300
H                6.24262300 4.15705500 -0.99549500
C                5.19354800 1.07677400 -0.04810500
C                3.30245600 2.43715000 -0.82114700
H                7.13501100 2.02222600 -0.10731000
H                3.82874700 4.41051400 -1.46068000
C                3.81052500 1.24429200 -0.30418300
C                5.37041200 -0.27517900 0.43775100
H                2.24813900 2.55570100 -1.03688800
C                4.08819200 -0.87676000 0.45628400
N                3.14427000 0.05254600 0.00438200
C                6.48148900 -1.00810600 0.86524000
C                6.30301400 -2.31433500 1.30584600
C                3.90082500 -2.18270300 0.91179600
C                1.75001500 -0.17533900 -0.12513000
H                7.46991200 -0.56210300 0.85721900
C                5.02324600 -2.89012200 1.33156300
C                0.83412000 0.65346100 0.53209600
C                1.27641100 -1.22886100 -0.91229400
H                2.91691700 -2.63312700 0.94645100
C                -0.08927900 -1.45133900 -1.03340200
C                -0.52966200 0.43621100 0.39875800
H                4.90298800 -3.90668000 1.68871200
H                1.19881600 1.45956900 1.15718200
H                1.98029100 -1.86137200 -1.43918200
C                -1.01511000 -0.62311400 -0.38394000
H                -0.43144900 -2.26971800 -1.65713900
H                -1.23843400 1.07443200 0.91017000
H                7.15657200 -2.89331500 1.63855300
C                -4.64465400 -0.46186500 -0.24282700
C                -4.73595900 -1.61412600 -0.97871500
H                -5.63297200 -2.12072600 -1.29477700
C                -2.46392800 -0.82833600 -0.50040600
N                -3.36160900 -0.03818600 0.01533300
S                -3.16423900 -2.20200000 -1.36724100
C                -5.80018200 0.30647800 0.25794000
C                -5.61895100 1.47643400 1.00660900
C                -8.08380700 0.49527400 0.39531500
C                -6.74093600 2.16301700 1.45505500
H                -4.61666300 1.82198400 1.22046900
H                -9.05111900 0.07528100 0.13291800
H                -6.62989600 3.07143100 2.03678800
C                -8.00477200 1.66776700 1.14619200
H                -8.90650900 2.17019200 1.47481100
N                -7.01856800 -0.17482400 -0.04187500

$NBO plot file=NBO11 $END
使用的Multiwfn是3.2

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