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wy04971

新虫 (小有名气)

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虫号: 1158314
注册: 2010-11-29
专业: 理论和计算化学

[求助] 稀土有机配合物计算

最近在做稀土Eu的有机配合物的计算，计算单点报错，但把金属换成稀土Nd（同样的结构和方法）可以计算单点，优化还没有试。输入如下，请各位指点！
%chk=a.chk
%mem=6gb
%nproc=8
# b3lyp/gen pseudo=read geom=connectivity

Title Card Required

0 2
Eu             18.05600000 -5.73600000 9.83200000
N                15.78800000 -5.10400000 8.84300000
O                18.06800000 -4.47000000 7.71200000
C                15.73900000 -4.34600000 7.73700000
O                17.12600000 -3.33700000 6.10200000
C                14.51900000 -3.88900000 7.23400000
O                13.79300000 -6.63000000 11.32200000
C                13.33600000 -4.23200000 7.87000000
O                15.97600000 -6.58100000 10.98600000
C                13.40800000 -5.00900000 9.01500000
C                14.65300000 -5.42800000 9.47900000
C                17.06300000 -4.01800000 7.12900000
C                14.80300000 -6.27300000 10.69200000
N                19.67700000 -3.83500000 10.09000000
O                20.39500000 -6.09200000 8.93600000
C                20.92800000 -3.92900000 9.61200000
O                22.29500000 -5.22400000 8.15600000
C                21.83100000 -2.89500000 9.81700000
O                17.35600000 -1.74000000 11.73600000
C                21.43400000 -1.76400000 10.50600000
O                17.20800000 -3.79700000 11.07600000
C                20.13200000 -1.66800000 10.98300000
C                19.27900000 -2.73600000 10.76100000
C                21.24900000 -5.17300000 8.85500000
C                17.86700000 -2.74700000 11.23300000
N                18.59200000 -8.08200000 10.67400000
O                18.99800000 -5.95300000 11.98400000
C                19.00400000 -8.23800000 11.94800000
O                19.34500000 -6.98200000 13.92200000
C                19.31400000 -9.47000000 12.48000000
O                17.77500000 -9.82100000 7.74000000
C                19.17300000  -10.54300000 11.64700000
O                17.76000000 -7.64900000 8.29600000
C                18.75300000  -10.42500000 10.34300000
C                18.44900000 -9.17000000 9.88700000
C                19.11700000 -6.96100000 12.70500000
C                17.95500000 -8.88100000 8.51300000
H                14.49739170 -3.27452308 6.35829960
H                12.39193370 -3.90527625 7.48673714
H                12.51599228 -5.28454712 9.53777722
H                22.83055813 -2.97291644 9.44321855
H                22.12663173 -0.96538469 10.67145356
H                19.79907098 -0.79570653 11.50564937
H                19.64713295 -9.58041401 13.49080719
H                19.39919251  -11.51790892 12.02553605
H                18.66689386  -11.28197680 9.70811695

1 2 1.0 9 1.0 33 1.0 26 1.0 3 1.0 15 1.0 14 1.0 21 1.0 27 1.0
2 4 1.5 11 1.5
3 12 2.0
4 6 1.5 12 1.0
5 12 2.0
6 8 1.5 38 1.0
7 13 2.0
8 10 2.0 39 1.0
9 13 2.0
10 11 1.5 40 1.0
11 13 1.0
12
13
14 16 1.5 23 1.5
15 24 2.0
16 24 1.0 18 1.5
17 24 2.0
18 20 2.0 41 1.0
19 25 2.0
20 22 1.5 42 1.0
21 25 2.0
22 23 2.0 43 1.0
23 25 1.0
24
25
26 28 1.5 35 1.5
27 36 2.0
28 30 2.0 36 1.0
29 36 2.0
30 32 2.0 44 1.0
31 37 2.0
32 34 2.0 45 1.0
33 37 2.0
34 35 2.0 46 1.0
35 37 1.0
36
37
38
39
40
41
42
43
44
45
46

C H N O 0
6-31g
****
Eu 0
mwb28
****

Eu 0
mwb28

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