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【求助】优化过程中结构出错
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我做的一个配合物分子的优化，现在优化还没有结束，但是用GaussView打开log文件发现配合物的结构出错，这该怎么办啊？？？ 下面是输入文件 %chk=p01.chk %mem=64MW %nprocshared=2 # b3lyp/gen opt p01 0 1 Hg Cl,1,B1 Cl,1,B2,2,A1 N,1,B3,3,A2,2,D1,0 O,4,B4,1,A3,3,D2,0 C,5,B5,4,A4,1,D3,0 C,4,B6,1,A5,5,D4,0 C,7,B7,4,A6,1,D5,0 C,7,B8,4,A7,1,D6,0 C,6,B9,5,A8,4,D7,0 H,10,B10,6,A9,5,D8,0 C,10,B11,6,A10,5,D9,0 C,6,B12,5,A11,4,D10,0 C,5,B13,4,A12,1,D11,0 C,8,B14,7,A13,4,D12,0 H,15,B15,8,A14,7,D13,0 C,15,B16,8,A15,7,D14,0 O,4,B17,1,A16,15,D15,0 C,9,B18,7,A17,4,D16,0 H,19,B19,9,A18,7,D17,0 N,12,B20,10,A19,6,D18,0 C,6,B21,5,A20,4,D19,0 H,22,B22,6,A21,5,D20,0 C,22,B23,6,A22,5,D21,0 C,18,B24,4,A23,1,D22,0 C,9,B25,7,A24,4,D23,0 N,1,B26,4,A25,25,D24,0 N,1,B27,27,A26,4,D25,0 C,19,B28,9,A27,7,D26,0 H,29,B29,19,A28,9,D27,0 C,17,B30,15,A29,8,D28,0 C,29,B31,19,A30,9,D29,0 H,32,B32,29,A31,19,D30,0 C,12,B33,10,A32,6,D31,0 H,34,B34,12,A33,10,D32,0 H,34,B35,12,A34,10,D33,0 H,34,B36,12,A35,10,D34,0 C,32,B37,29,A36,19,D35,0 H,38,B38,32,A37,29,D36,0 C,4,B39,1,A38,28,D37,0 H,40,B40,4,A39,1,D38,0 H,40,B41,4,A40,1,D39,0 N,31,B42,17,A41,15,D40,0 C,27,B43,1,A42,28,D41,0 H,44,B44,27,A43,1,D42,0 C,27,B45,1,A44,28,D43,0 H,46,B46,27,A45,1,D44,0 H,46,B47,27,A46,1,D45,0 C,17,B48,15,A47,8,D46,0 H,49,B49,17,A48,15,D47,0 H,49,B50,17,A49,15,D48,0 H,49,B51,17,A50,15,D49,0 C,14,B52,5,A51,4,D50,0 H,53,B53,14,A52,5,D51,0 C,28,B54,1,A53,27,D52,0 H,55,B55,28,A54,1,D53,0 C,44,B56,27,A55,1,D54,0 C,21,B57,12,A56,10,D55,0 H,58,B58,21,A57,12,D56,0 H,58,B59,21,A58,12,D57,0 C,58,B60,21,A59,12,D58,0 H,61,B61,58,A60,21,D59,0 H,61,B62,58,A61,21,D60,0 H,61,B63,58,A62,21,D61,0 C,43,B64,31,A63,17,D62,0 H,65,B65,43,A64,31,D63,0 H,65,B66,43,A65,31,D64,0 C,65,B67,43,A66,31,D65,0 H,68,B68,65,A67,43,D66,0 H,68,B69,65,A68,43,D67,0 H,68,B70,65,A69,43,D68,0 C,57,B71,44,A70,27,D69,0 H,72,B72,57,A71,44,D70,0 C,72,B73,57,A72,44,D71,0 H,74,B74,72,A73,57,D72,0 C,55,B75,28,A74,1,D73,0 H,76,B76,55,A75,28,D74,0 H,21,B77,12,A76,10,D75,0 H,43,B78,31,A77,17,D76,0 Hg,1,B79,28,A78,57,D77,0 Cl,80,B80,1,A79,28,D78,0 Cl,80,B81,1,A80,28,D79,0 N,80,B82,1,A81,28,D80,0 O,83,B83,80,A82,1,D81,0 C,84,B84,83,A83,80,D82,0 C,83,B85,80,A84,1,D83,0 C,86,B86,83,A85,80,D84,0 C,86,B87,83,A86,80,D85,0 C,85,B88,84,A87,83,D86,0 H,89,B89,85,A88,84,D87,0 C,89,B90,85,A89,84,D88,0 C,89,B91,85,A90,84,D89,0 C,87,B92,86,A91,83,D90,0 C,87,B93,86,A92,83,D91,0 H,94,B94,87,A93,86,D92,0 C,94,B95,87,A94,86,D93,0 O,83,B96,80,A95,1,D94,0 C,88,B97,86,A96,83,D95,0 H,98,B98,88,A97,86,D96,0 N,91,B99,89,A98,85,D97,0 C,85,B100,84,A99,83,D98,0 H,101,B101,85,A100,84,D99,0 C,91,B102,89,A101,85,D100,0 C,97,B103,83,A102,80,D101,0 C,88,B104,86,A103,83,D102,0 N,80,B105,1,A104,28,D103,0 N,80,B106,1,A105,28,D104,0 C,98,B107,88,A106,86,D105,0 H,108,B108,98,A107,88,D106,0 C,96,B109,94,A108,87,D107,0 C,108,B110,98,A109,88,D108,0 H,111,B111,108,A110,98,D109,0 C,91,B112,89,A111,85,D110,0 H,113,B113,91,A112,89,D111,0 H,113,B114,91,A113,89,D112,0 H,113,B115,91,A114,89,D113,0 C,111,B116,108,A115,98,D114,0 H,117,B117,111,A116,108,D115,0 C,83,B118,80,A117,1,D116,0 H,119,B119,83,A118,80,D117,0 H,119,B120,83,A119,80,D118,0 N,110,B121,96,A120,94,D119,0 C,106,B122,80,A121,1,D120,0 H,123,B123,106,A122,80,D121,0 C,106,B124,80,A123,1,D122,0 H,125,B125,106,A124,80,D123,0 H,125,B126,106,A125,80,D124,0 C,96,B127,94,A126,87,D125,0 H,128,B128,96,A127,94,D126,0 H,128,B129,96,A128,94,D127,0 H,128,B130,96,A129,94,D128,0 C,110,B131,96,A130,94,D129,0 H,132,B132,110,A131,96,D130,0 C,107,B133,80,A132,1,D131,0 H,134,B134,107,A133,80,D132,0 C,123,B135,106,A134,80,D133,0 C,100,B136,91,A135,89,D134,0 H,137,B137,100,A136,91,D135,0 H,137,B138,100,A137,91,D136,0 C,137,B139,100,A138,91,D137,0 H,140,B140,137,A139,100,D138,0 H,140,B141,137,A140,100,D139,0 H,140,B142,137,A141,100,D140,0 C,122,B143,110,A142,96,D141,0 H,144,B144,122,A143,110,D142,0 H,144,B145,122,A144,110,D143,0 C,144,B146,122,A145,110,D144,0 H,147,B147,144,A146,122,D145,0 H,147,B148,144,A147,122,D146,0 H,147,B149,144,A148,122,D147,0 C,136,B150,123,A149,106,D148,0 H,151,B151,136,A150,123,D149,0 C,151,B152,136,A151,123,D150,0 H,153,B153,151,A152,136,D151,0 C,134,B154,107,A153,80,D152,0 H,155,B155,134,A154,107,D153,0 H,100,B156,91,A155,89,D154,0 H,122,B157,110,A156,96,D155,0 Variables: B1=2.68270743 B2=2.48053567 B3=3.27086493 B4=4.00242618 B5=1.35472876 B6=1.46654067 B7=1.50780718 B8=1.51809502 B9=2.42881647 B10=1.1017457 B11=1.34477109 B12=1.3459256 B13=1.35045028 B14=1.34440075 B15=1.1007394 B16=1.46986568 B17=2.36245378 B18=1.46005109 B19=1.10258102 B20=2.49142232 B21=1.46596962 B22=1.10194216 B23=1.34402178 B24=1.22803223 B25=1.33853213 B26=2.17208052 B27=2.16748158 B28=1.34582557 B29=1.10295772 B30=1.34797134 B31=1.47476991 B32=1.10293631 B33=1.50890204 B34=1.11368531 B35=1.11371234 B36=1.11363119 B37=1.34557013 B38=1.10258341 B39=1.44749841 B40=1.11449108 B41=1.11443623 B42=1.41524232 B43=1.41188624 B44=1.10232106 B45=1.44191352 B46=1.11536139 B47=1.1132772 B48=1.50945616 B49=1.11319702 B50=1.11363282 B51=1.11305764 B52=1.3426571 B53=1.10075409 B54=1.40638 B55=1.10207349 B56=1.34155807 B57=1.44619649 B58=1.11444407 B59=1.11479421 B60=1.53285821 B61=1.11470619 B62=1.11459392 B63=1.11462868 B64=1.44260886 B65=1.11406437 B66=1.11497407 B67=1.53186273 B68=1.11444605 B69=1.11450606 B70=1.11438869 B71=1.46281145 B72=1.10227797 B73=1.34395351 B74=1.1029469 B75=1.34461594 B76=1.10303018 B77=1.02088916 B78=1.01915738 B79=4.86689583 B80=2.68265871 B81=2.48038794 B82=3.30308331 B83=4.00099237 B84=1.35076979 B85=1.46663714 B86=1.51279047 B87=1.51821912 B88=2.42202948 B89=1.10181683 B90=1.47013423 B91=1.34467586 B92=1.34522743 B93=1.47020087 B94=1.10079104 B95=1.34484436 B96=2.36256969 B97=1.45997045 B98=1.10263156 B99=2.39079221 B100=1.34246198 B101=1.10112086 B102=1.34789503 B103=1.22808502 B104=1.33854726 B105=2.17206417 B106=2.16749608 B107=1.34578154 B108=1.10295353 B109=1.47225163 B110=1.47480002 B111=1.10290519 B112=1.50936083 B113=1.11342532 B114=1.11394933 B115=1.11381699 B116=1.34557536 B117=1.10253841 B118=1.44752584 B119=1.11451503 B120=1.11430896 B121=1.41467769 B122=1.41183236 B123=1.10237481 B124=1.44186655 B125=1.11534623 B126=1.1133417 B127=1.50922366 B128=1.11350952 B129=1.11354111 B130=1.11286364 B131=1.34507259 B132=1.10084473 B133=1.40634986 B134=1.10199885 B135=1.34154186 B136=1.44487215 B137=1.11402534 B138=1.11505642 B139=1.53267822 B140=1.11441013 B141=1.11459624 B142=1.11462841 B143=1.44281768 B144=1.11439816 B145=1.11497069 B146=1.53180985 B147=1.11454372 B148=1.1146041 B149=1.11427114 B150=1.46274436 B151=1.10252064 B152=1.3440266 B153=1.10297091 B154=1.34477133 B155=1.10296606 B156=1.02038407 B157=1.01892336 A1=93.767533 A2=92.23791202 A3=111.8403987 A4=61.95162836 A5=126.52465483 A6=111.36290985 A7=100.59731561 A8=154.4064268 A9=148.20338225 A10=92.1599725 A11=122.44085885 A12=64.44092859 A13=121.52709278 A14=119.78677271 A15=120.90793545 A16=78.23364893 A17=127.24241925 A18=120.43941408 A19=149.07348838 A20=117.52593634 A21=118.92789416 A22=120.81054772 A23=28.70669536 A24=112.40822566 A25=61.36627391 A26=73.65525845 A27=118.49725815 A28=119.83355833 A29=119.73780265 A30=120.72017815 A31=119.52603484 A32=120.6277541 A33=112.92715745 A34=110.24387488 A35=110.11433197 A36=120.54284578 A37=121.22463732 A38=74.87969171 A39=109.39147415 A40=108.23641772 A41=119.24848293 A42=116.46060036 A43=121.6525668 A44=120.6492422 A45=107.67271357 A46=110.09609193 A47=119.19270096 A48=112.07055703 A49=110.43712561 A50=111.02258814 A51=119.94424237 A52=118.97981866 A53=122.53096025 A54=119.53991187 A55=116.4393417 A56=135.96762316 A57=110.83465481 A58=107.74254641 A59=110.5149154 A60=111.05641431 A61=111.03009944 A62=111.1009012 A63=126.75396305 A64=110.61353207 A65=107.54440032 A66=110.98295264 A67=110.89458059 A68=110.97942457 A69=111.33867254 A70=124.06809194 A71=120.54611381 A72=118.86203701 A73=119.94621609 A74=119.93656862 A75=119.8208113 A76=89.01720805 A77=121.11539209 A78=113.26727577 A79=24.96990581 A80=114.28005378 A81=111.46323178 A82=110.4946698 A83=65.00167899 A84=127.22253951 A85=111.24906432 A86=100.59770816 A87=148.84047054 A88=151.56848562 A89=89.07073051 A90=31.76177927 A91=121.9074735 A92=119.17705424 A93=119.20104027 A94=121.223503 A95=78.12432121 A96=127.2384719 A97=120.43717621 A98=150.6671579 A99=119.80158488 A100=119.14670353 A101=119.70012714 A102=28.70777228 A103=112.41170821 A104=103.96788074 A105=113.4323302 A106=118.49876857 A107=119.83994437 A108=119.59729494 A109=120.71959565 A110=119.52840736 A111=119.23287195 A112=112.05568041 A113=110.56308409 A114=110.67675045 A115=120.54114431 A116=121.2226633 A117=74.11289376 A118=109.42385239 A119=108.21988079 A120=118.42833645 A121=116.45131163 A122=121.65160595 A123=120.64876214 A124=107.63014707 A125=110.19696483 A126=120.42649347 A127=112.97825219 A128=109.98177139 A129=110.58789505 A130=119.15932 A131=120.62827648 A132=122.53631944 A133=119.54221893 A134=116.44893863 A135=147.38994447 A136=110.29889037 A137=107.54492902 A138=111.3185072 A139=111.43454344 A140=110.93323418 A141=110.98733222 A142=127.35082082 A143=110.7973079 A144=107.53064096 A145=110.86180084 A146=110.95894571 A147=110.98523031 A148=111.28087446 A149=124.06280578 A150=120.54365824 A151=118.86218581 A152=119.94520863 A153=119.93137814 A154=119.821136 A155=90.43678525 A156=121.31535003 D1=99.21899913 D2=119.96070571 D3=155.31263117 D4=-33.16261824 D5=6.72139538 D6=-108.23634339 D7=19.51891642 D8=-0.83174556 D9=178.8962602 D10=18.24563113 D11=-43.12935596 D12=-53.38843637 D13=0.16107017 D14=-179.95161383 D15=-125.96130352 D16=178.97959815 D17=0.04318538 D18=0.19389098 D19=-161.79898732 D20=-0.49294336 D21=-179.93923311 D22=123.4678212 D23=-0.89738478 D24=-178.80159138 D25=-144.07785281 D26=-179.94862844 D27=179.99653291 D28=0.08784351 D29=-0.00753324 D30=-179.98300149 D31=179.86794247 D32=-3.34132126 D33=-123.24167322 D34=116.8420348 D35=0.02485065 D36=179.96335411 D37=98.03692884 D38=169.0864812 D39=54.22818617 D40=-179.96533765 D41=1.10394635 D42=179.11600877 D43=173.3708448 D44=-94.33180295 D45=149.20678375 D46=179.82835668 D47=3.13967916 D48=-116.6490954 D49=122.59664612 D50=162.20120994 D51=-0.5993991 D52=179.80682611 D53=-0.53428156 D54=-1.09915571 D55=78.00804817 D56=-77.61663694 D57=165.19309627 D58=44.80037455 D59=-61.68086785 D60=178.38531739 D61=58.36580973 D62=-178.30031304 D63=37.49752799 D64=153.28645624 D65=-86.55639214 D66=-60.24817396 D67=-179.9695616 D68=59.98076199 D69=-179.60782811 D70=-0.39381105 D71=179.59053571 D72=-179.83281428 D73=179.59155693 D74=179.84792661 D75=-167.18062593 D76=17.49743038 D77=98.16783247 D78=-29.10706021 D79=-67.72392588 D80=35.25479678 D81=121.25160167 D82=-152.83272888 D83=153.14658966 D84=-5.88800419 D85=108.7587224 D86=-19.9512234 D87=2.33701737 D88=-178.00077111 D89=3.16860461 D90=-127.02131763 D91=53.87744589 D92=-0.27577788 D93=179.42508935 D94=-67.42399996 D95=-178.73575732 D96=-0.09919365 D97=-1.1333925 D98=162.36012622 D99=-0.0594664 D100=-0.53304061 D101=-124.35052753 D102=1.08060671 D103=98.87025338 D104=176.85666646 D105=179.88400507 D106=-179.98830865 D107=0.31385004 D108=0.01371225 D109=179.98334686 D110=-179.68820443 D111=-1.31234668 D112=118.2139747 D113=-120.84385802 D114=-0.03200154 D115=-179.94722118 D116=37.82449356 D117=-168.8527431 D118=-54.03229895 D119=178.84735693 D120=109.57708457 D121=-179.07982959 D122=-63.33785766 D123=92.55052205 D124=-150.96184036 D125=-179.53172588 D126=-4.21318983 D127=116.06920624 D128=-124.14516257 D129=-0.22418154 D130=178.79280358 D131=81.52400644 D132=0.49570608 D133=1.25227247 D134=-49.19705945 D135=85.51981289 D136=-158.63213045 D137=-38.37496659 D138=63.28639068 D139=-176.85325088 D140=-56.92841577 D141=171.33116127 D142=-31.83145262 D143=-147.74121314 D144=92.15590696 D145=59.44357709 D146=179.23735796 D147=-60.77618471 D148=179.36883258 D149=0.12823667 D150=-179.71546599 D151=179.7501115 D152=-179.67980556 D153=-179.7941095 D154=-176.17729372 D155=-16.08552148 H C N O Cl 0 3-21G **** Hg 0 LANL2DZ **** Hg 0 LANL2DZ |
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这个是log文件中到目前位置最后一次优化出的坐标 80 0 -2.356095 0.109227 -0.322413 17 0 0.091448 1.123226 -0.142786 17 0 -3.105715 1.877385 -1.857461 7 0 -2.985225 -0.093839 -0.204279 8 0 -6.481522 1.400091 0.871909 6 0 -5.599717 2.245477 0.271292 6 0 -4.25813 0.33298 -0.57654 6 0 -5.265043 -0.527377 0.072139 6 0 -4.155511 0.017246 -2.057349 6 0 -3.633771 2.773023 -1.061446 1 0 -2.770513 2.407198 -1.64057 6 0 -3.846097 4.095013 -0.941068 6 0 -4.534358 1.803041 -0.425981 6 0 -6.379316 0.053011 0.795229 6 0 -5.118779 -1.850365 -0.028345 1 0 -4.250101 -2.259888 -0.569005 6 0 -6.100004 -2.743402 0.593344 8 0 -1.058008 -0.885679 -0.884304 6 0 -5.166145 0.181351 -3.092329 1 0 -6.162268 0.583946 -2.845479 7 0 -5.223879 5.965672 -0.040708 6 0 -5.836128 3.685503 0.403511 1 0 -6.715975 4.032082 0.96905 6 0 -5.000314 4.574298 -0.163279 6 0 -2.195989 -0.545099 -1.137138 6 0 -2.940591 -0.478355 -2.358409 7 0 -3.082347 -1.091045 1.134966 7 0 -3.207621 -1.580765 -1.200724 6 0 -4.847154 -0.167663 -4.353199 1 0 -5.591671 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1.065953 6 0 -4.004395 6.902007 1.865125 1 0 -3.450504 5.953466 2.054597 1 0 -4.110264 7.434989 2.838215 1 0 -3.3782 7.535411 1.195097 6 0 -9.276552 -2.711539 2.59217 1 0 -9.754571 -1.820319 2.12503 1 0 -10.00883 -3.546933 2.497797 6 0 -8.959582 -2.462534 4.070085 1 0 -8.546694 -3.380584 4.548168 1 0 -9.87708 -2.170601 4.631292 1 0 -8.211722 -1.645516 4.192255 6 0 -4.394928 -3.740426 -0.960347 1 0 -4.858904 -4.517483 -0.332061 6 0 -4.369592 -3.863586 -2.298951 1 0 -4.818494 -4.749163 -2.779078 6 0 -3.743736 -2.824266 -3.132218 1 0 -3.732003 -2.946382 -4.228137 1 0 -4.727737 6.605807 -0.662193 1 0 -7.868694 -4.072008 2.027192 80 0 2.416697 -0.119352 0.180661 17 0 -0.030678 -1.133891 0.001034 17 0 3.149959 -1.821784 1.795772 7 0 2.862439 0.012172 0.142517 8 0 6.478662 -1.39838 -0.575462 6 0 5.612166 -2.31865 -0.080326 6 0 4.090022 -0.412809 0.649538 6 0 5.160133 0.43151 0.074797 6 0 3.848549 -0.050431 2.104511 6 0 3.53675 -2.795376 1.083758 1 0 2.607726 -2.469248 1.579141 6 0 3.836801 -4.229931 0.978589 6 0 4.374744 -1.882242 0.56855 6 0 6.264604 -0.061834 -0.487084 6 0 4.940897 1.872426 0.166253 1 0 4.009759 2.241587 0.626033 6 0 5.858613 2.726096 -0.309029 8 0 0.882968 0.836374 0.617718 6 0 4.756347 -0.185 3.234815 1 0 5.768649 -0.598786 3.095433 7 0 5.249007 -6.016578 0.249352 6 0 5.893581 -3.627273 -0.179905 1 0 6.832084 -3.939234 -0.663808 6 0 4.966671 -4.6332 0.360942 6 0 1.989551 0.495022 0.986685 6 0 2.614225 0.459493 2.275415 7 0 3.111068 0.991825 -1.331884 7 0 3.281576 1.605945 0.965769 6 0 4.322838 0.20491 4.448789 1 0 4.987804 0.112366 5.323721 6 0 7.086776 2.19813 -0.937649 6 0 2.965139 0.758313 4.625985 1 0 2.634084 1.073324 5.629671 6 0 2.861507 -5.230305 1.549412 1 0 1.988484 -4.734804 2.03097 1 0 2.46345 -5.89109 0.745874 1 0 3.352519 -5.858748 2.326862 6 0 2.134505 0.886697 3.574597 1 0 1.122926 1.3076 3.691537 6 0 2.173761 -0.26361 -0.877596 1 0 1.711794 -1.266814 -0.891878 1 0 1.363066 0.472084 -0.676214 7 0 8.026373 3.121334 -1.452524 6 0 3.789797 2.185843 -1.217033 1 0 4.201542 2.762104 -2.059813 6 0 2.690967 0.124157 -2.220186 1 0 1.764309 0.191194 -2.835342 1 0 3.422514 -0.182526 -2.997784 6 0 5.642655 4.214201 -0.202623 1 0 4.648821 4.477168 0.224764 1 0 6.421839 4.665997 0.452038 1 0 5.7044 4.693019 -1.204991 6 0 7.2673 0.862532 -1.023804 1 0 8.162405 0.444506 -1.509298 6 0 3.28187 1.831736 2.332399 1 0 2.819462 1.092654 3.004386 6 0 3.857877 2.533339 0.072269 6 0 5.996024 -6.613284 -0.834131 1 0 7.012467 -6.161877 -0.897311 1 0 6.141323 -7.691148 -0.588573 6 0 5.248236 -6.481565 -2.165544 1 0 5.122873 -5.413683 -2.458241 1 0 5.80277 -6.99295 -2.986012 1 0 4.234084 -6.939327 -2.100754 6 0 9.352379 2.83765 -1.94564 1 0 9.800675 1.97471 -1.401487 1 0 9.992183 3.721436 -1.716316 6 0 9.330675 2.589132 -3.457033 1 0 8.934685 3.477321 -4.001436 1 0 10.355982 2.383273 -3.842473 1 0 8.689351 1.714951 -3.713884 6 0 4.476553 3.741483 0.600517 1 0 4.939784 4.480448 -0.072799 6 0 4.469775 3.933199 1.931477 1 0 4.932503 4.837952 2.359983 6 0 3.846307 2.943018 2.82445 1 0 3.84829 3.12151 3.912603 1 0 4.573414 -6.699877 0.592564 1 0 7.776145 4.095178 -1.617266 |
2楼2008-10-27 11:52:31
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wxjbuilder
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5楼2008-10-27 17:10:48
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