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这是我的输入文件，麻烦您看对不对
%chk=TpBD-COOH.chk
%mem=6GB
%nprocshared=8
# opt b3lyp/6-31++g(d,p)
Title Card Required
0 2
C 1.01551845 1.71590964 0.14504542
C 2.41067845 1.71590964 0.14504542
C 3.10821645 2.92366064 0.14504542
C 2.41056245 4.13216964 0.14384642
C 1.01573745 4.13209164 0.14336742
C 0.31813645 2.92388564 0.14436342
O 3.12526278 0.47725459 0.14675545
O 3.12603052 5.37031561 0.14376969
O -1.11186351 2.92412362 0.14412933
C 0.24558309 0.38219335 0.14567564
C 0.24539927 5.46557478 0.14203293
C 4.64821619 2.92377267 0.14593327
N 0.95968105 -0.86668202 0.68574137
N 1.17098831 6.50138678 -0.44548803
N 6.31204181 3.77163778 0.30422504
C 9.66110355 3.95554104 -0.23766939
C 11.05626355 3.95554104 -0.23766939
C 11.75380155 5.16329204 -0.23766939
C 11.05614755 6.37180104 -0.23886839
C 9.66132255 6.37172304 -0.23934739
C 8.96372155 5.16351704 -0.23835139
H 11.60577155 3.00302804 -0.23635439
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H 9.11120055 7.32400404 -0.24030039
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C -0.73407234 -7.24230728 -0.70562131
C 0.66833966 -7.24230728 -0.70562131
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C -2.62547134 -8.64974128 0.08323469
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7
8
9
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15 21 1.0 62 1.0
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17 18 1.5 22 1.0
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21
22
23
24
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26 27 1.0
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33 41 1.0
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40
41
42
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104
105
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107
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114
115 134 1.0 138 1.0
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118
119 120 1.0
120
121 122 2.0 123 1.0
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123 124 1.0
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125 126 1.0 130 1.0 135 2.0
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132
133
134 137 1.0
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138
139 140 1.5 144 1.5 145 1.0
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145
146
147
148
149 150 1.0
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151
152 153 1.0
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167
168
169
170
171
172 174 1.0
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174
175 176 1.0
176
177 178 2.0 179 1.0
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179 180 1.0
180
181 191 1.0 192 1.0
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189
190
191 193 1.0
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193
194 259 1.0 260 1.0
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203
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205
206 208 1.0
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208
209 210 1.0
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230
231
232
233
234
235 236 1.5 240 1.5 241 1.0
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248
249
250
251
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261
262
263 264 1.0
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271
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273 277 1.0
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277
278 279 1.5 283 1.5 284 1.0
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293 295 1.0
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296 297 1.0
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298 299 1.0 301 2.0
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301
302 317 1.0 318 1.0
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308 310 1.0
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311 312 1.0
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313 314 2.0 315 1.0
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315 316 1.0
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317 319 1.0
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320 321 1.5 325 1.5 333 1.0
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335 336 1.0
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337 338 2.0 339 1.0
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发表于 Post on 2020-11-3 16:46:18
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