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注册: 2011-03-29
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专业: 玻璃材料

[求助] gaussian无错误退出计算

结果文件的最后几行：
Leave Link 1110 at Mon Nov  2 21:08:37 2015, MaxMem=12079595520 cpu:  378896.0
(Enter /home/mamd/yxh/g09/l1002.exe)
Minotr:  UHF open shell wavefunction.
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=111111111111111111111111
      Direct CPHF calculation.
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
      Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
      Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
      NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
      MDV= 12079593776 using IRadAn=    2.
Generate precomputed XC quadrature information.
      Solving linear equations simultaneously, MaxMat=    80.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    0 IOpCl=  1
      NMat0= 27 NMatS0= 27 NMatT0= 0 NMatD0= 27 NMtDS0= 0 NMtDT0= 0
      I1Cent=          0 NGrid=          0.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
      There are 525 degrees of freedom in the 1st order CPHF.  IDoFFX=5.
525 vectors produced by pass  0 Test12= 2.46D-12 1.00D-09 XBig12= 5.05D+03 6.29D+00.
AX will form 27 AO Fock derivatives at one time.
525 vectors produced by pass  1 Test12= 2.46D-12 1.00D-09 XBig12= 1.03D+03 1.76D+00.
525 vectors produced by pass  2 Test12= 2.46D-12 1.00D-09 XBig12= 1.21D+01 3.51D-01.
522 vectors produced by pass  3 Test12= 2.46D-12 1.00D-09 XBig12= 2.00D-01 1.85D-02.
522 vectors produced by pass  4 Test12= 2.46D-12 1.00D-09 XBig12= 1.55D-03 1.62D-03.
521 vectors produced by pass  5 Test12= 2.46D-12 1.00D-09 XBig12= 8.08D-06 8.20D-05.
411 vectors produced by pass  6 Test12= 2.46D-12 1.00D-09 XBig12= 4.17D-08 5.87D-06.
输入文件：
%nprocshared=40
%mem=11520MW
#p opt freq=noraman b3lyp/6-311g(d,p) geom=connectivity

Title Card Required

0 2
C                0.78378376 0.40540540 0.00000000
C                0.82637276 2.44090540 0.87181400
C                -1.05513224 1.26740840 0.92742200
。
。
。
。
。
。
N             -18.23475324 1.67429640 0.81209000
H             -18.70695824 0.87651840 0.42375200
H             -18.68990524 2.26275540 1.48868400

1 15 2.0 16 1.5 21 1.0
2 14 1.5 16 1.5 47 1.0
3 14 1.5 15 2.0 55 1.0
4 11 1.5 13 2.0 47 1.0
5 17 2.0 18 1.5 21 1.0
6 10 1.0 17 1.5 19 1.5
7 10 1.0 11 1.5 12 1.5
8 10 1.0
9 12 1.5 13 1.5 76 1.0
10
11
12
13
14
15
16
17
18 20 1.5
19 20 1.5
20 28 1.0
21 22 1.0
22 23 1.5 24 1.5
23 25 1.5
24 26 1.5
25 27 1.5 39 1.0
26 27 2.0 34 1.0
27
28 29 1.0 38 1.0
29 30 1.5 31 1.5
30 32 1.5
31 33 1.5
32 34 1.0 35 1.5
33 35 1.5 36 1.0
34 81 1.0
35
36 37 1.0 99 1.0
37
38
39 40 1.0 97 1.0
40 41 1.5 42 1.5
41 43 1.5
42 44 1.5
43 45 2.0 55 1.0
44 45 2.0 46 1.0
45
46 66 1.0 111 1.0
47 48 1.0
48 49 1.5 50 2.0
49 51 1.5
50 52 2.0
51 53 1.5 70 1.0
52 53 1.5 54 1.0
53
54 59 1.0 142 1.0
55 56 1.0
56 57 1.5 58 1.5
57 59 1.5
58 60 1.5
59 61 2.0
60 61 1.5 62 1.0
61
62 63 1.0 155 1.0
63 64 1.5 65 1.5
64 68 1.5
65 66 1.5
66 67 2.0
67 68 2.0
68 69 1.0
69 116 1.0 162 1.0
70 71 1.0 124 1.0
71 72 1.5 73 2.0
72 74 1.5
73 75 1.5
74 76 1.0 77 1.5
75 77 1.5 78 1.0
76 79 1.0
77
78 80 1.0 140 1.0
79
80
81 82 1.5 83 2.0
82 84 1.5
83 85 1.5
84 86 1.5 87 1.0
85 86 1.5 88 1.0
86
87 89 1.0 90 1.0
88 91 1.0 92 1.0
89 93 1.5 94 1.5
90
91 95 1.5 96 1.5
92
93 97 2.0
94 98 1.5
95 99 1.5
96 100 1.5
97 101 2.0
98 101 1.5 102 1.0
99 103 1.5
100 103 1.5 104 1.5
101
102 105 1.0 106 1.0
103
104 107 1.0 108 1.0
105 109 1.5 110 1.5
106
107
108
109 111 2.0
110 112 1.5
111 113 1.5
112 113 1.5 114 1.0
113
114 115 1.0 119 1.0
115
116 117 1.5 118 2.0
117 119 1.5
118 120 1.5
119 121 1.5
120 121 1.5 122 1.0
121
122 123 1.0 169 1.0
123
124 125 2.0 126 1.5
125 127 1.5
126 128 1.5
127 129 1.5 130 1.0
128 129 1.5 131 1.0
129
130 132 1.0 133 1.0
131 134 1.0 135 1.0
132 136 2.0 137 1.5
133
134
135 138 1.5 139 1.5
136 140 1.5
137 141 1.5
138 142 2.0
139 143 1.5
140 144 1.5
141 144 1.5 145 1.5
142 146 1.5
143 146 1.5 147 1.0
144
145 148 1.0 149 1.0
146
147 150 1.0 151 1.0
148
149
150 152 1.5 153 1.5
151
152 154 1.5
153 155 2.0
154 156 1.5 157 1.0
155 156 2.0
156
157 158 1.0 159 1.0
158
159 160 1.5 161 1.5
160 162 2.0
161 163 1.5
162 164 1.5
163 164 1.5 165 1.0
164
165 166 1.5
166 167 1.5 168 1.5
167 169 1.5
168 170 1.5
169 171 1.5
170 171 1.5 172 1.5
171
172 173 1.0 174 1.0
173
174

没有错误信息，唯一的warning是  **** Warning!!: The smallest beta delta epsilon is  0.54210542D-01
用的版本是gaussian09
望大神指导

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