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funk223金蟲 (小有名氣)
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[求助]
請教高斯運行出錯原因,謝謝! 已有3人參與
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linux下運行高斯出錯,信息如下 Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. AlAXAO: NMat= 690 NPMax= 1 NPMax1= 0 MaxMat= 72. 33484188 words are not enough for AlAXAO. Error termination via Lnk1e in /cluster/gaussian-09.C.01-amd64-sse4a//g09/l1002.exe at Tue Jan 6 15:17:39 2015. Job cpu time: 1 days 4 hours 17 minutes 39.6 seconds. File lengths (MBytes): RWF= 22336 Int= 0 D2E= 0 Chk= 59 Scr= 2 輸入文件: %chk=bond corrected-alanine-6-31G.chk #p opt=calcall freq=roa cphf=rdfreq b3lyp/6-31g(d) geom=connectivity alanine-6-31G 0 1 C -8.58316500 0.10897600 -20.42101800 C -7.27633300 0.86347600 -20.42101800 N -6.09074400 0.17897600 -20.42101800 C -4.83500700 0.90397600 -20.42101800 C -4.75438900 1.77177100 -19.18914400 N -3.65102300 2.55283700 -18.97308700 C -3.57355700 3.38670200 -17.78937800 C -3.65319000 2.52006000 -16.55662800 N -3.59996300 3.09135500 -15.31366800 C -3.67648200 2.25859800 -14.12911800 C -2.53001400 1.27742900 -14.12824200 N -2.39530900 0.38301000 -13.10060900 C -1.29366700 -0.55979600 -13.09976800 C 0.01392300 0.19339000 -13.10064200 N 1.19882300 -0.49230000 -13.10006600 C 2.45528800 0.23143800 -13.10090600 C 2.53689100 1.10038300 -11.86990800 N 3.64106100 1.88055700 -11.65473400 C 3.71947300 2.71552700 -10.47186600 C 3.63908400 1.85019900 -9.23824300 N 3.69300000 2.42268400 -7.99586100 C 3.61575500 1.59118900 -6.81047100 C 4.76123700 0.60887100 -6.80871800 N 4.89513800 -0.28465500 -5.78020300 C 5.99583300 -1.22856500 -5.77851900 C 7.30417800 -0.47669400 -5.78026700 N 8.48839000 -1.16357200 -5.77911300 C 9.74558000 -0.44109800 -5.78079200 C 9.82817000 0.42899600 -4.55067100 N 10.93314200 1.20827500 -4.33637900 C 11.01250300 2.04434900 -3.15435400 C 10.93135900 1.18033700 -1.91985900 N 10.98596500 1.75401000 -0.67805400 C 10.90799300 0.92377900 0.50817400 C 12.05248800 -0.05968700 0.51080500 N 12.18558700 -0.95231700 1.54020100 C 13.28533400 -1.89733100 1.54272900 C 14.59443300 -1.14677500 1.54010900 N 15.77795500 -1.83484200 1.54184200 C 17.03587000 -1.11363200 1.53932500 C 17.11944700 -0.24239200 2.76856700 N 18.22522100 0.53599100 2.98197900 C 18.30553100 1.37316700 4.16315900 C 18.22363300 0.51047200 5.39852600 N 18.27893000 1.08533200 6.63975100 C 18.20023500 0.25636800 7.82681600 C 19.34374200 -0.72824400 7.83032600 N 19.47603900 -1.61997800 8.86060300 C 20.57483600 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-12.88670900 O -1.73109400 1.28120600 -15.03432000 C -1.37480000 -1.43312600 -11.85468100 O 0.01513600 1.40138900 -13.10185100 C 3.61138600 -0.76000600 -13.09911000 O 1.62790200 1.10757800 -11.07432500 C 5.03997300 3.47434600 -10.47363100 O 3.52715500 0.65231900 -9.34696400 C 3.69914000 2.46936700 -5.56894700 O 5.56007600 0.61094000 -7.71487300 C 5.91393800 -2.10056700 -4.53255200 O 7.30660400 0.73130200 -5.78268400 C 10.90068200 -1.43370100 -5.77810900 O 8.91926200 0.43790000 -3.75501300 C 12.33376400 2.80183900 -3.15699800 O 10.81821700 -0.01753800 -2.02737100 C 10.99237500 1.80311400 1.74881100 O 12.85124500 -0.05932700 -0.39542400 C 13.20267900 -2.76800300 2.78957500 O 14.59807200 0.06121400 1.53648300 C 18.18997500 -2.10739200 1.54289600 O 16.21062200 -0.23177900 3.56429900 C 19.62755100 2.12932700 4.15963600 O 18.10927800 -0.68739500 5.29222300 C 18.28561400 1.13685800 9.06656500 O 20.14241500 -0.72959400 6.92402400 C 20.49142200 -3.43543300 10.11170000 O 21.88954000 -0.60887500 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1.0 13 14 1.0 77 1.0 125 1.0 14 15 1.0 78 2.0 15 16 1.0 126 1.0 16 17 1.0 79 1.0 127 1.0 17 18 1.0 80 2.0 18 19 1.0 128 1.0 19 20 1.0 81 1.0 129 1.0 20 21 1.0 82 2.0 21 22 1.0 130 1.0 22 23 1.0 83 1.0 131 1.0 23 24 1.0 84 2.0 24 25 1.0 132 1.0 25 26 1.0 85 1.0 133 1.0 26 27 1.0 86 2.0 27 28 1.0 134 1.0 28 29 1.0 87 1.0 135 1.0 29 30 1.0 88 2.0 30 31 1.0 136 1.0 31 32 1.0 89 1.0 137 1.0 32 33 1.0 90 2.0 33 34 1.0 138 1.0 34 35 1.0 91 1.0 139 1.0 35 36 1.0 92 2.0 36 37 1.0 140 1.0 37 38 1.0 93 1.0 141 1.0 38 39 1.0 94 2.0 39 40 1.0 142 1.0 40 41 1.0 95 1.0 143 1.0 41 42 1.0 96 2.0 42 43 1.0 144 1.0 43 44 1.0 97 1.0 145 1.0 44 45 1.0 98 2.0 45 46 1.0 146 1.0 46 47 1.0 99 1.0 147 1.0 47 48 1.0 100 2.0 48 49 1.0 148 1.0 49 50 1.0 101 1.0 149 1.0 50 51 1.0 102 2.0 51 52 1.0 150 1.0 52 53 1.0 103 1.0 151 1.0 53 54 1.0 104 2.0 54 55 1.0 152 1.0 55 56 1.0 105 1.0 153 1.0 56 57 1.0 106 2.0 57 58 1.0 154 1.0 58 59 1.0 107 1.0 155 1.0 59 60 1.0 108 2.0 60 61 1.0 156 1.0 61 62 1.0 109 1.0 157 1.0 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 0.05 |

鐵桿木蟲 (著名寫手)
木蟲 (著名寫手)
銀蟲 (初入文壇)
用戶注銷 (著名寫手)
用戶注銷 (著名寫手)
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