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lion0528

金虫 (小有名气)

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虫号: 1269238
注册: 2011-04-18
专业: 理论和计算化学

[求助] NBO分析出错

我计算的体系如图所示：
输入文件如下：
%chk=bridge-coronene-kr
%mem=15000MB
%nprocshared=8
#p mp2/gen pop=(nboread) density=current

bridge-coronene-kr-nbo

0 1
C                1.23062200 0.71050000 0.00000000
C                -1.23062200 -0.71050000 0.00000000
C                2.46124400 2.84200000 0.00000000
C                1.23062200 3.55250000 0.00000000
C                0.00000000 2.84200000 0.00000000
C                0.00000000 1.42100000 0.00000000
C                -2.46124400 1.42100000 0.00000000
C                -2.46124400 2.84200000 0.00000000
C                -1.23062200 3.55250000 0.00000000
C                -1.23062200 0.71050000 0.00000000
C                -3.69186600 -0.71050000 0.00000000
C                -3.69186600 0.71050000 0.00000000
C                -1.23062200 -3.55250000 0.00000000
C                -2.46124400 -2.84200000 0.00000000
C                -2.46124400 -1.42100000 0.00000000
C                2.46124400 -1.42100000 0.00000000
C                2.46124400 -2.84200000 0.00000000
C                1.23062200 -3.55250000 0.00000000
C                0.00000000 -2.84200000 0.00000000
C                0.00000000 -1.42100000 0.00000000
C                3.69186600 0.71050000 0.00000000
C                3.69186600 -0.71050000 0.00000000
C                1.23062200 -0.71050000 0.00000000
C                2.46124400 1.42100000 0.00000000
H                3.38789100 3.37700000 0.00000000
H                1.23062200 4.62250000 0.00000000
H                -1.23062200 4.62250000 0.00000000
H                -3.38789100 3.37700000 0.00000000
H                -4.61851300 1.24550000 0.00000000
H                -4.61851300 -1.24550000 0.00000000
H                -3.38789100 -3.37700000 0.00000000
H                -1.23062200 -4.62250000 0.00000000
H                1.23062200 -4.62250000 0.00000000
H                3.38789100 -3.37700000 0.00000000
H                4.61851300 -1.24550000 0.00000000
H                4.61851300 1.24550000 0.00000000
kr                1.23062200 0.00000000 3.44000000

H    0
6-31g*
****
C    0
S 6 1.00
3047.5249000             0.0018347
457.3695100             0.0140373
103.9486900             0.0688426
   29.2101550             0.2321844
   9.2866630             0.4679413
   3.1639270             0.3623120
SP 3 1.00
   7.8682724          -0.1193324             0.0689991
   1.8812885          -0.1608542             0.3164240
   0.5442493             1.1434564             0.7443083
SP 1 1.00
   0.1687144             1.0000000             1.0000000
SP 1 1.00
   0.0438000             1.0000000             1.0000000
SP 1 1.00
   0.0560000             1.0000000             1.0000000
D 1 1.00
   0.8000000             1.0000000
D 1 1.00
   0.2500000             1.0000000
****
kr    0
S 7 1.00
218473.60 0.0008177
32819.325 0.0062571
7531.8501 0.0314858
2163.9612 0.1157368
718.88346 0.3063013
263.68332 0.4496198
104.49217 0.2344136
S 3 1.00
254.23839 -0.1111652
29.763658 0.6590565
12.289492 0.4159678
S 3 1.00
22.753920  -0.2428255
3.8618482 0.7590931
1.6782946 0.3781548
S 4 1.00
2.5171259  -0.2303385
0.4748139 0.6454289
0.2026662 0.4533863
0.0868463 0.0500994
P 6 1.00
2730.4488 0.0035792
646.93725 0.0284921
210.00822 0.1273088
80.056407 0.3315156
33.348015 0.4634384
13.870149 0.2257757
P  3 1.00
9.2132269 0.3286472
3.8201962 0.5528733
1.5920154 0.2178069
P  4 1.00
0.7254430 0.3692930
0.2941203 0.4857052
0.1251721 0.2406018
0.0545928 0.0272824
D  6 1.00
154.44631 0.0125011
45.702407 0.0815330
16.825111 0.2554634
6.7459958 0.4229720
2.7335585 0.3818701
1.0383014 0.1301663
D 1  1.00
0.552    1.0000000
D 1  1.00
0.150    1.0000000
F 1  1.00
0.5000    1.0000000
****

$NBO bndidx $END

输出错误
Subroutine NAOANL could not find a p-type valence orbital on atom  C 15.
IVAL :  1  1  0  0    M :  1    LA :  3
Error
Error termination via Lnk1e in /public/soft/Gauss09A02/g09/l607.exe at Thu May 17 22:52:11 2012.

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