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xuzhongy

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专业: 量子化学

[求助] 急求帮助，请各位帮忙！谢谢计算NBO电荷分析出现如下问题

计算分子基态下的nbo电荷分析，出现下面问题：
输入文件：
%chk=pympon-benalk-nbo
%mem=1GB
%nprocshared=8
#p cam-b3lyp/6-31+g** scrf=(smd,read,solvent=water) pop=nbo density iop(6/7=3) pop=full

pympon-benalk-nbo

0 1
C                -0.48310400 -2.05653800 -0.00089500
C                0.88196600 -2.28645700 0.02267700
C                1.78525600 -1.21484900 0.01555500
C                1.28662500 0.09252900 -0.01537200
C                -0.08007800 0.32471600 -0.03869500
C                -0.98656400 -0.74560900 -0.03203200
H                -1.17130700 -2.89481600 0.00483600
H                1.24922100 -3.30723000 0.04666900
H                1.97067300 0.93364300 -0.02064000
H                -0.45316100 1.34283900 -0.06258100
C                3.99224500 -2.58615200 0.09818200
C                5.32125400 -0.92477500 0.04726700
H                3.68258400 -3.61902500 0.13736900
C                6.45984000 -0.01060600 0.02661700
C                7.76842300 -0.51487000 0.08080600
C                6.26819000 1.35855900 -0.04450100
C                8.80485200 0.39593500 0.06288400
H                7.96444700 -1.57766000 0.13769500
C                7.39474400 2.19968000 -0.06219600
H                5.27478200 1.78930400 -0.08855400
H                9.83182000 0.04574300 0.10755500
C                3.21748200 -1.47109600 0.04185700
N                5.32503400 -2.22312100 0.10129600
N                8.64552800 1.72645500 -0.00714500
O                4.07428900 -0.39914800 0.00884300
N                7.23967800 3.55946200 -0.18548900
H                8.03439600 4.12045500 0.09090300
H                6.34031400 3.93933000 0.07750900
N                -9.14976700 0.76687900 -0.16474300
C                -9.60590400 2.05493800 0.34669400
H                -9.16744300 2.88110100 -0.21486000
H             -10.68676400 2.11610800 0.22272400
H                -9.36899100 2.19144400 1.41152300
C             -10.06422500 -0.33782500 0.10114000
H                -9.94309800 -1.13753600 -0.63101300
H                -9.92826500 -0.75947800 1.10738000
H             -11.08702900 0.02847400 0.01545000
C                -7.28827100 -0.81397700 -0.21697600
C                -5.92686200 -1.06759900 -0.20872100
C                -4.99210900 -0.02906600 -0.08717700
C                -5.48331300 1.27955900 0.03007000
C                -6.84263300 1.54146300 0.02461800
C                -7.78791800 0.50200600 -0.11236900
H                -7.96441800 -1.65318900 -0.31081000
H                -5.57920800 -2.09231900 -0.29265200
H                -4.78620400 2.10474000 0.13532500
H                -7.16644600 2.56842900 0.12699000
C                -3.58880000 -0.29144700 -0.07126000
C                -2.39501300 -0.50433600 -0.05467200

计算没有正常结束，也没报错信息，在
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
一栏中出现下面的信息：
** On entry to DGEMM  parameter number  4 had an illegal value
** On entry to DGEMM  parameter number  4 had an illegal value
** On entry to DGEMM  parameter number  4 had an illegal value
** On entry to DGEMM  parameter number  4 had an illegal value
** On entry to DGEMM  parameter number  4 had an illegal value
计算最终在此结束。希望大侠指点一下，十分感谢！！！！

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