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charityqi

木虫 (小有名气)

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[求助] 结构优化中问题

用ONIOM做结构优化一直出现问题，显示：
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max    0.077558610 RMS    0.026132061
Search for a local minimum.
Step number 1 out of a maximum of  366
All quantities printed in internal units (Hartrees-Bohrs-Radians)
NRF ne Abs NRFX
Error termination via Lnk1e in d:\G09W\l103.exe at Fri Jun 10 11:34:43 2011.
Job cpu time:  0 days  0 hours 11 minutes  6.0 seconds.
File lengths (MBytes):  RWF= 117 Int=    0 D2E=    0 Chk=    29 Scr=    1
这是什么原因呢？谢谢各位

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1楼2011-06-10 11:40:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

charityqi

木虫 (小有名气)

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引用回帖:

Originally posted by zhangmt at 2011-06-10 21:11:54:
贴输入文件，然后告诉你怎么改。
让后再把输出文件贴出来。
你这里看不出有用的信息。

奥，不好意思
输入文件：
%chk=C:\Users\Desktop\TS.chk
%nprocshared=4
# opt oniom(b3lyp/3-21g:uff) geom=connectivity

TS

0 1 0 1 0 1

Si-Si3       -1 8.46230000 16.46640000 9.00430000 L
Si-Si3       -1 6.16240000 17.30890000 10.90070000 L
Si-Si3       -1 5.51690000 16.46070000 0.41610000 L
Si-Si3       -1 3.74530000 16.45110000 9.10940000 L
O-O_3          -1 7.49220000 16.79280000 10.20860000 L
H-H_          -1 6.12400000 18.84770000 10.85210000 L
H-H_          -1 4.00530000 16.75520000 0.41020000 L
H-H_          -1 2.38790000 16.76290000 9.76650000 L
O-O_3          -1 4.90140000 16.72710000 10.14160000 L
H-H_          -1 6.13290000 16.84230000 12.36800000 L
H-H_          -1 8.15620000 19.83760000 7.82460000 L
O-O_3          -1 8.04880000 17.28430000 7.70990000 L
O-O_3          -1 3.90630000 17.33000000 7.77550000 L
H-H_          -1 19.91600000 16.83310000 10.67550000 L
Si-Si3       -1 3.86100000 19.34740000 4.15810000 L
Si-Si3       -1 4.42270000 18.67980000 7.10900000 L
Si-Si3       -1 7.56530000 18.64580000 7.04880000 L
Si-Si3       -1 8.58380000 19.35730000 4.20880000 L
Si-Si3       -1 6.27870000 18.72570000 2.29950000 L
H-H_          -1 3.93100000 20.88360000 4.24070000 L
O-O_3          -1 3.83620000 18.73090000 5.63560000 L
O-O_3          -1 5.99260000 18.72100000 7.07830000 L
O-O_3          -1 8.07090000 18.68320000 5.54590000 L
O-O_3          -1 7.71050000 18.82250000 2.99380000 L
O-O_3          -1 5.13560000 18.79860000 3.39930000 L
O-O_3          -1 6.23480000 17.31610000 1.55780000 L
H-H_          -1 6.10620000 19.86670000 1.27960000 L
O-O_3          -1 10.09110000 19.05330000 3.91050000 L H-H_ 92
Si-Si3          0 11.35110000 11.06410000 4.35480000 H
Si-Si3          0 13.89220000 10.47330000 2.58180000 H
Si-Si3       -1 14.43370000 11.16870000 12.96540000 L
Si-Si3       -1 17.57630000 11.20270000 13.02570000 L
Si-Si3       -1 18.59480000 10.49110000 2.48270000 L
Si-Si3          0 16.39820000 11.09610000 4.42650000 H
Si-Si3       -1 11.55970000 6.51690000 4.37860000 L
Si-Si3       -1 13.85960000 7.35940000 2.48230000 L
Si-Si3       -1 18.61160000 7.35530000 2.43570000 L
Si-Si3       -1 16.27670000 6.50160000 4.27360000 L
O-O_3          0 12.53730000 11.09740000 3.25260000 H
O-O_3          -1 13.87870000 11.03660000 1.08950000 L H-H_ 30
O-O_3          -1 16.00360000 11.12750000 12.99620000 L
H-H_          -1 20.06770000 10.88260000 2.70410000 L
O-O_3          -1 17.72150000 11.02600000 3.69770000 L H-H_ 34
O-O_3          0 15.19590000 11.05970000 3.34030000 H
O-O_3          -1 12.52980000 6.84330000 3.17440000 L
H-H_          -1 13.88560000 6.87150000 1.02190000 L
H-H_          -1 18.16600000 6.74300000 1.09480000 L
O-O_3          -1 17.68140000 6.80940000 3.60540000 L
O-O_3          -1 15.12060000 6.77760000 3.24140000 L
O-O_3          -1 13.92130000 8.93470000 2.49730000 L H-H_ 30
O-O_3          -1 18.48430000 8.91670000 2.36750000 L
O-O_3          0 11.13290000 12.50680000 5.17620000 H
O-O_3          0 11.74690000 9.99660000 5.58980000 H
O-O_3          -1 11.97320000 7.33480000 5.67300000 L H-H_ 61
O-O_3          0 16.62840000 12.64120000 5.05430000 H
O-O_3          -1 16.13770000 9.96340000 5.46290000 L H-H_ 34
O-O_3          -1 16.11570000 7.38050000 5.60750000 L
Si-Si3       -1 18.46790000 8.82520000 11.18790000 L
Si-Si3       -1 16.16100000 9.39790000 9.22490000 L
Si-Si3       -1 15.59930000 8.73030000 6.27390000 L
Si-Si3          0 12.46510000 8.66040000 6.30970000 H
Si-Si3          0 11.44400000 9.37160000 9.19910000 H
Si-Si3       -1 13.74330000 8.77620000 11.08350000 L
Si-Si3       -1 18.47330000 13.38210000 11.07010000 L
Si-Si3          0 16.23370000 12.51830000 9.17160000 H
Si-Si3          0 15.71330000 13.43380000 6.17920000 H
Ti-Ti3+4       0 12.38070000 13.29570000 6.23440000 H
Si-Si3          0 11.34000000 12.59140000 9.28660000 H
Si-Si3          0 13.75110000 13.42850000 11.04900000 H
O-O_3          -1 17.47120000 8.88690000 9.95960000 L
O-O_3          -1 16.18580000 8.78140000 7.74740000 L
O-O_3          -1 14.02940000 8.77150000 6.30470000 L H-H_ 61
O-O_3          0 11.94750000 8.50100000 7.88150000 H
O-O_3          -1 12.31150000 8.87300000 10.38920000 L H-H_ 62
O-O_3          -1 14.88640000 8.84910000 9.98370000 L
O-O_3          -1 17.50320000 13.05570000 9.86590000 L H-H_ 65
O-O_3          0 16.45970000 13.10570000 7.62640000 H
O-O_3          0 14.13380000 12.76840000 6.21180000 H
O-O_3          0 11.69320000 13.46930000 7.89130000 H
O-O_3          0 12.17850000 13.13930000 10.58890000 H
O-O_3          0 14.84830000 13.15630000 9.83450000 H
O-O_3          -1 16.11170000 10.96430000 9.18880000 L H-H_ 65
O-O_3          0 11.71490000 11.00920000 8.92250000 H
H-H_          -1 19.91300000 8.94740000 10.67000000 L
O-O_3          -1 18.19200000 9.98330000 12.22670000 L
O-O_3          -1 18.05980000 12.56420000 12.36450000 L
H-H_          -1 13.84620000 7.42170000 11.80900000 L
O-O_3          -1 13.89530000 9.93560000 12.15440000 L
O-O_3          -1 13.91730000 12.51850000 12.29900000 L H-H_ 69
O-O_3          -1 9.93090000 9.10380000 9.47250000 L H-H_ 62
O-O_3          0 9.77110000 12.79310000 9.70360000 H
Si-Si3          0 11.50420000 18.75670000 4.40680000 H
Si-Si3       -1 13.87200000 19.34740000 2.53340000 L
Si-Si3       -1 14.43370000 18.67980000 12.96540000 L
Si-Si3       -1 17.57630000 18.64580000 13.02570000 L
Si-Si3       -1 18.59480000 19.35730000 2.48270000 L
Si-Si3       -1 16.28970000 18.72570000 4.39200000 L
O-O_3          -1 12.56180000 18.83640000 3.26810000 L H-H_ 92
H-H_          -1 13.89550000 20.88720000 2.53670000 L
O-O_3          -1 16.00360000 18.72100000 12.99620000 L
H-H_          -1 17.66910000 19.97230000 1.41660000 L
O-O_3          -1 17.72150000 18.82250000 3.69770000 L
O-O_3          -1 15.14660000 18.79860000 3.29220000 L
O-O_3          0 11.29640000 17.28330000 5.20990000 H
O-O_3          -1 16.24580000 17.31610000 5.13370000 L H-H_ 109
H-H_          -1 16.11720000 19.86670000 5.41190000 L
Si-Si3       -1 18.47330000 16.46640000 11.07010000 L
Si-Si3       -1 16.17340000 17.30890000 9.17380000 L
Si-Si3          0 15.49860000 16.63190000 6.28210000 H
Si-Si3          0 12.34960000 16.42670000 6.15220000 H
Si-Si3          0 11.41010000 17.16840000 9.11230000 H
Si-Si3       -1 13.75630000 16.45110000 10.96510000 L
O-O_3          -1 17.50320000 16.79280000 9.86590000 L
O-O_3          -1 16.18780000 16.81070000 7.66580000 L H-H_ 109
O-O_3          0 13.88690000 17.10310000 6.21260000 H
O-O_3          0 11.75120000 16.34520000 7.68570000 H
O-O_3          -1 12.35160000 16.75890000 10.29690000 L H-H_ 111
O-O_3          -1 14.91240000 16.72710000 9.93290000 L
H-H_          -1 16.13470000 18.84800000 9.21010000 L
O-O_3          -1 11.50620000 18.84120000 9.06510000 L H-H_ 111
H-H_          -1 18.06510000 18.70880000 14.48470000 L
O-O_3          -1 18.05980000 17.28430000 12.36450000 L
O-O_3          -1 13.91730000 17.33000000 12.29900000 L
O-O_3          -1 9.93090000 16.85840000 9.47250000 L H-H_ 111
Si-Si3       -1 8.45690000 8.82520000 8.88660000 L
Si-Si3       -1 6.15000000 9.39790000 10.84960000 L
Si-Si3       -1 5.58830000 8.73030000 0.41750000 L
Si-Si3       -1 3.73230000 8.77620000 8.99100000 L
Si-Si3          0 8.35780000 13.39650000 8.99350000 H
Si-Si3       -1 6.16240000 12.53960000 10.90070000 L
Si-Si3       -1 5.51690000 13.38780000 0.41610000 L
Si-Si3       -1 3.74530000 13.39740000 9.10940000 L
O-O_3          -1 7.46020000 8.88690000 10.11490000 L
H-H_          -1 6.14330000 8.86240000 12.29350000 L
H-H_          -1 6.09560000 8.81120000 -1.03420000 L
H-H_          -1 2.36710000 8.92450000 9.68800000 L
O-O_3          -1 4.87540000 8.84910000 10.09080000 L
O-O_3          -1 7.49220000 13.05570000 10.20860000 L H-H_ 129
H-H_          -1 6.13640000 13.02750000 12.36110000 L
H-H_          -1 6.13490000 13.05810000 -0.95540000 L
H-H_          -1 2.38790000 13.08550000 9.76650000 L
O-O_3          -1 4.90140000 13.12140000 10.14160000 L
O-O_3          -1 6.10070000 10.96430000 10.88570000 L
O-O_3          -1 8.33110000 7.41040000 8.16900000 L
O-O_3          -1 8.18100000 9.98330000 7.84780000 L
O-O_3          -1 8.04880000 12.56420000 7.70990000 L H-H_ 129
O-O_3          -1 3.77610000 7.36660000 8.24930000 L
O-O_3          -1 3.88430000 9.93560000 7.92010000 L
O-O_3          -1 3.90630000 12.51850000 7.77550000 L
H-H_          -1 18.30560000 7.47650000 11.91340000 L
H-H_          -1 19.91600000 13.01540000 10.67550000 L
Si-Si3       -1 3.86100000 10.50110000 4.15810000 L
Si-Si3       -1 4.42270000 11.16870000 7.10900000 L
Si-Si3       -1 7.56530000 11.20270000 7.04880000 L
Si-Si3          0 8.45250000 10.44790000 4.20060000 H
Si-Si3       -1 6.27870000 11.12270000 2.29950000 L
Si-Si3       -1 3.84860000 7.35940000 4.20920000 L
Si-Si3       -1 4.49410000 6.51120000 7.10760000 L
Si-Si3       -1 7.59670000 6.50500000 7.09020000 L
Si-Si3       -1 8.60060000 7.35530000 4.25580000 L
Si-Si3       -1 6.26570000 6.50160000 2.41790000 L
H-H_          -1 2.59470000 10.94810000 3.40440000 L
O-O_3          -1 3.83620000 11.11760000 5.63560000 L
O-O_3          -1 5.99260000 11.12750000 7.07830000 L
O-O_3          -1 8.07090000 11.16530000 5.54590000 L H-H_ 155
O-O_3          -1 7.71050000 11.02600000 2.99380000 L H-H_ 155
O-O_3          -1 5.13560000 11.04990000 3.39930000 L
H-H_          -1 2.56350000 6.89020000 3.50220000 L
O-O_3          -1 3.83420000 6.86120000 5.71720000 L
O-O_3          -1 6.04660000 6.85720000 7.07690000 L
O-O_3          -1 8.18900000 6.73780000 5.65160000 L
O-O_3          -1 7.67040000 6.80940000 3.08610000 L
O-O_3          -1 5.10960000 6.77760000 3.45010000 L
O-O_3          -1 3.91030000 8.93470000 4.19420000 L
O-O_3          -1 8.47330000 8.91670000 4.32400000 L H-H_ 155
O-O_3          -1 6.23480000 12.53240000 1.55780000 L
O-O_3          -1 6.12670000 9.96340000 1.22860000 L
O-O_3          -1 6.10470000 7.38050000 1.08400000 L
O-O_3          0 10.00010000 10.66680000 3.52000000 H
O-O_3          -1 10.09110000 6.90890000 3.91050000 L
O-O_3          -1 8.39320000 14.92420000 8.64540000 L H-H_ 129
O-O_3          -1 3.77210000 14.92420000 8.64810000 L
O-O_3          -1 5.77230000 14.92420000 0.77490000 L
H-H_          -1 6.22660000 5.01220000 2.02840000 L
H-H_          -1 4.30930000 5.01040000 7.39910000 L
H-H_          -1 7.77280000 5.02370000 7.47290000 L
H-H_          -1 11.61410000 5.00890000 4.68630000 L
H-H_          -1 16.23760000 5.01220000 4.66310000 L
O-O_3          0 18.40420000 14.92420000 11.42910000 L
O-O_3          -1 13.78310000 14.92420000 11.42640000 L H-H_ 69
O-O_3          0 15.60830000 15.02840000 5.88960000 H
O-O_3          0 12.51740000 14.90630000 5.47970000 H
H-H_          -1 3.89440000 19.88260000 7.91260000 L
O-O_3          -1 11.92900000 19.88500000 5.49960000 L H-H_ 92
H-H_          -1 13.91000000 19.87940000 12.15410000 L
H-H_          -1 6.11880000 16.77180000 -0.96680000 L
H-H_          -1 2.58450000 18.92840000 3.40550000 L
H-H_          -1 8.39810000 20.88210000 4.31940000 L
H-H_          -1 13.90280000 11.08850000 14.40880000 L
H-H_          -1 18.05980000 11.14820000 14.48680000 L
H-H_          -1 18.09220000 11.12360000 1.17160000 L
H-H_          -1 20.07440000 6.96590000 2.71900000 L
H-H_          -1 13.87830000 18.83660000 1.08060000 L
H-H_          -1 13.88970000 18.76330000 14.40370000 L
H-H_          -1 18.16180000 19.83210000 12.23750000 L
H-H_          -1 19.38450000 18.18870000 1.86440000 L
H-H_          -1 19.57730000 20.42950000 2.98950000 L
H-H_          -1 4.04840000 8.74480000 0.42340000 L
H-H_          -1 4.00200000 13.11160000 0.39050000 L
H-H_          -1 14.92670000 11.17280000 0.75020000 L
H-H_          -1 10.48360000 19.27040000 9.11020000 L
H-H_          -1 10.99970000 20.32690000 5.91570000 L

1 181 1.0 5 1.0 12 1.0 124 1.0
2 5 1.0 6 1.0 9 1.0 10 1.0
3 183 1.0 7 1.0 26 1.0 196 1.0
4 182 1.0 8 1.0 9 1.0 13 1.0
5
6
7
8
9
10
11 17 1.0
12 17 1.0
13 16 1.0
14 107 1.0
15 20 1.0 21 1.0 25 1.0 197 1.0
16 22 1.0 21 1.0 193 1.0
17 22 1.0 23 1.0
18 23 1.0 24 1.0 28 1.0 198 1.0
19 24 1.0 25 1.0 26 1.0 27 1.0
20
21
22
23
24
25
26
27
28 92 1.0
29 39 1.0 52 1.0 53 1.0 179 1.0
30 39 1.0 40 1.0 44 1.0 50 1.0
31 41 1.0 88 1.0 89 1.0 199 1.0
32 41 1.0 85 1.0 86 1.0 200 1.0
33 42 1.0 43 1.0 51 1.0 201 1.0
34 43 1.0 44 1.0 55 1.0 56 1.0
35 187 1.0 45 1.0 54 1.0 180 1.0
36 45 1.0 46 1.0 49 1.0 50 1.0
37 47 1.0 48 1.0 51 1.0 202 1.0
38 188 1.0 48 1.0 49 1.0 57 1.0
39
40 210 1.0
41
42
43
44
45
46
47
48
49
50
51
52 67 1.0
53 61 1.0
54 61 1.0
55 66 1.0
56 60 1.0
57 60 1.0
58 70 1.0 84 1.0 85 1.0 150 1.0
59 70 1.0 71 1.0 75 1.0 82 1.0
60 72 1.0 71 1.0
61 72 1.0 73 1.0
62 73 1.0 74 1.0 83 1.0 90 1.0
63 74 1.0 75 1.0 87 1.0 88 1.0
64 189 1.0 76 1.0 86 1.0 151 1.0
65 76 1.0 77 1.0 81 1.0 82 1.0
66 191 1.0 78 1.0 77 1.0
67 192 1.0 78 1.0 79 1.0
68 79 1.0 80 1.0 83 1.0 91 1.0
69 190 1.0 80 1.0 81 1.0 89 1.0
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90 125 1.0
91 129 1.0
92 98 1.0 104 1.0 194 1.0
93 98 1.0 99 1.0 103 1.0 203 1.0
94 100 1.0 123 1.0 195 1.0 204 1.0
95 100 1.0 121 1.0 122 1.0 205 1.0
96 101 1.0 102 1.0 206 1.0 207 1.0
97 102 1.0 103 1.0 105 1.0 106 1.0
98
99
100
101
102
103
104 110 1.0
105 109 1.0
106
107 189 1.0 113 1.0 122 1.0
108 113 1.0 114 1.0 118 1.0 119 1.0
109 191 1.0 115 1.0 114 1.0
110 192 1.0 115 1.0 116 1.0
111 116 1.0 117 1.0 120 1.0 124 1.0
112 190 1.0 117 1.0 118 1.0 123 1.0
113
114
115
116
117
118
119
120 211 1.0
121
122
123
124
125 133 1.0 144 1.0 145 1.0
126 133 1.0 134 1.0 137 1.0 143 1.0
127 135 1.0 177 1.0 178 1.0 208 1.0
128 136 1.0 137 1.0 147 1.0 148 1.0
129 181 1.0 138 1.0 146 1.0
130 138 1.0 139 1.0 142 1.0 143 1.0
131 183 1.0 140 1.0 176 1.0 209 1.0
132 182 1.0 141 1.0 142 1.0 149 1.0
133
134
135
136
137
138
139
140
141
142
143
144 159 1.0
145 154 1.0
146 154 1.0
147 158 1.0
148 153 1.0
149 153 1.0
150
151
152 162 1.0 163 1.0 167 1.0 174 1.0
153 164 1.0 163 1.0
154 164 1.0 165 1.0
155 165 1.0 166 1.0 175 1.0 179 1.0
156 166 1.0 167 1.0 176 1.0 177 1.0
157 168 1.0 169 1.0 173 1.0 174 1.0
158 185 1.0 170 1.0 169 1.0
159 186 1.0 170 1.0 171 1.0
160 171 1.0 172 1.0 175 1.0 180 1.0
161 184 1.0 172 1.0 173 1.0 178 1.0
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194 212 1.0
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
输出文件错误信息是：
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max    0.077558610 RMS    0.026132061
Search for a local minimum.
Step number 1 out of a maximum of  366
All quantities printed in internal units (Hartrees-Bohrs-Radians)
NRF ne Abs NRFX
Error termination via Lnk1e in d:\G09W\l103.exe at Fri Jun 10 11:34:43 2011.
Job cpu time:  0 days  0 hours 11 minutes  6.0 seconds.
File lengths (MBytes):  RWF= 117 Int=    0 D2E=    0 Chk=    29 Scr=    1