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新手求助，之前已在论坛学习添加vdw半径，仍然报错，自己没有找到原因，恳请解答软件使用Gaussian 09
以下为输入文件和报错
%chk=D:\new\beta-Maltose\beta-Maltose+K1.chk
# opt freq b3lyp/6-31g(d,p) pop=(mk,dipole,ReadRadii)
beta-Maltose+K1
1 1
O -0.12470000 -0.37840000 -0.39190000
O -1.67850000 0.30570000 1.26280000
O 3.13000000 1.29640000 -0.26520000
O 1.50260000 -2.19440000 1.16030000
O -1.38470000 -2.88110000 -0.54390000
O -4.14140000 -2.12280000 -0.99270000
O -4.47590000 0.72820000 -1.10040000
O 4.29650000 -2.13090000 0.22700000
O 5.30020000 0.51070000 0.07650000
O 1.68210000 3.28780000 -1.48750000
O -2.06400000 2.98500000 1.61680000
C 1.16070000 -0.05930000 0.13440000
C 2.02460000 -1.32040000 0.15840000
C -1.01830000 -0.79700000 0.63800000
C 1.80680000 1.02530000 -0.73100000
C -2.04020000 -1.82400000 0.14750000
C -3.08250000 -1.18850000 -0.77060000
C -3.67620000 0.06470000 -0.12430000
C 3.48120000 -0.98740000 0.48190000
C -2.57300000 1.00120000 0.38680000
C 3.99230000 0.16700000 -0.38010000
C 1.02290000 2.33270000 -0.67630000
C -3.14050000 2.17950000 1.17350000
H 1.06600000 0.33230000 1.15840000
H 1.94690000 -1.85810000 -0.79460000
H -0.47630000 -1.28610000 1.44830000
H 1.86370000 0.70660000 -1.78070000
H -2.55640000 -2.26850000 1.00740000
H -2.65010000 -0.96340000 -1.75340000
H -4.33470000 -0.22550000 0.70460000
H -2.00090000 1.40570000 -0.45590000
H 3.57530000 -0.75720000 1.55060000
H 4.08930000 -0.12200000 -1.43300000
H 0.97300000 2.73220000 0.34190000
H 0.00860000 2.21080000 -1.06070000
H -3.69170000 1.84220000 2.05740000
H -3.80360000 2.79360000 0.55750000
H 2.07260000 -2.98200000 1.18350000
H -0.87880000 -2.48790000 -1.27560000
H -4.72190000 -1.75310000 -1.67900000
H -5.24550000 0.16440000 -1.28600000
H 5.21430000 -1.88730000 0.43630000
H 5.31430000 0.44990000 1.04620000
H 2.58590000 3.39160000 -1.14410000
H -1.47580000 2.42360000 2.15040000
K 0.76241943 1.24798224 4.56172640
K 2.75
报错
Merz-Kollman atomic radii used.
Read replacement radii for each type of atom:
Atom Element Radius
1 8 1.40
2 8 1.40
3 8 1.40
4 8 1.40
5 8 1.40
6 8 1.40
7 8 1.40
8 8 1.40
9 8 1.40
10 8 1.40
11 8 1.40
12 6 1.50
13 6 1.50
14 6 1.50
15 6 1.50
16 6 1.50
17 6 1.50
18 6 1.50
19 6 1.50
20 6 1.50
21 6 1.50
22 6 1.50
23 6 1.50
24 1 1.20
25 1 1.20
26 1 1.20
27 1 1.20
28 1 1.20
29 1 1.20
30 1 1.20
31 1 1.20
32 1 1.20
33 1 1.20
34 1 1.20
35 1 1.20
36 1 1.20
37 1 1.20
38 1 1.20
39 1 1.20
40 1 1.20
41 1 1.20
42 1 1.20
43 1 1.20
44 1 1.20
45 1 1.20
46 19 0.00
GetVDW: no radius for atom 46 atomic number 19.
Error termination via Lnk1e in D:\G09W\l602.exe at Sat Jun 20 04:23:34 2020.
Job cpu time: 0 days 7 hours 24 minutes 8.0 seconds.
File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 16 Scr= 1
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发表于 Post on 2020-6-21 18:04:46
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发表于 Post on 2020-6-21 19:12:55