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楊瑞09木蟲 (正式寫手)
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[交流]
【求助】914錯(cuò)誤 已有3人參與
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計(jì)算了化合物在溶劑中的吸收光譜。出現(xiàn)了914的錯(cuò)誤。懇請(qǐng)高手指教！ 輸出文件出錯(cuò)如下 ： 20 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 20 dimension of matrix: 223482 Iteration 1 Dimension 20 NMult 20 Cannot handle 2e integral symmetry, ISym2E=1. CISAX needs 3751633 more words of memory. Error termination via Lnk1e in /home/modeling/program/g03/l914.exe at Tue May 4 22:59:19 2010. 輸入文件： %mem=70mw %chk=btpa-jx #p B3LYP/6-31+G** td(singlets,nstates=5) scrf(pcm,solvent=chloroform) test maxdisk=30GB yr 0,1 C,-1.4190031275,0.3861074818,-0.2235754263 C,-0.0736246475,0.7457309257,-0.3101737727 C,0.9157484698,-0.0860327199,0.2308106756 C,0.5195956687,-1.2850327607,0.8471308874 C,-0.8262608712,-1.6318639008,0.9053612155 C,-1.840462181,-0.8089354123,0.3786404685 N,2.2909909424,0.2741735886,0.1585590201 C,3.265482622,-0.7046557328,-0.1714884872 C,2.683691709,1.6206116497,0.3825666177 C,2.1159426635,2.3690670828,1.4265462723 C,2.4988745801,3.691163854,1.6359793978 C,3.4661293252,4.3121082749,0.8334655648 C,4.0344722535,3.5523491972,-0.1974640784 C,3.6490492373,2.234530609,-0.4311191853 C,3.0130529445,-1.6659190107,-1.1638424096 C,3.97367881,-2.6226856868,-1.4797743191 C,5.2203998877,-2.6526605688,-0.8395855144 C,5.4644153739,-1.6840763396,0.142892711 C,4.5071982634,-0.7312364993,0.4829146868 C,3.850892963,5.7602980998,1.0446863521 C,6.2483980186,-3.7108104813,-1.1759646328 C,6.05225566,-5.0285516663,-0.3988708759 C,2.9488194194,6.7475473912,0.2766395377 C,7.093732702,-6.0969526462,-0.7525821717 C,3.349500504,8.2146337569,0.4733860757 C,6.8926171924,-7.4109291652,0.0097011221 C,2.449953876,9.1921778372,-0.2900949578 B,-3.372379513,-1.2974247891,0.5249441494 C,-5.4393064706,0.4661999516,-2.2231523746 C,-4.6343662482,-0.4606230689,-1.5488149402 N,-4.3641693875,-0.2652202313,-0.2238937278 C,-4.8626592124,0.7970512631,0.4757324161 C,-5.668762919,1.7307890649,-0.1880316551 C,-5.9423248276,1.5652798236,-1.5393695439 C,-4.1059334793,-1.6676678401,-2.1891733323 C,-4.5651567459,0.8798302042,1.9077732427 C,-4.1138134176,-1.838719609,-3.5885387512 C,-3.7419134865,-3.0420033106,-4.1672149622 C,-3.3654423091,-4.1160204432,-3.3456538961 C,-3.3295261845,-3.9708998061,-1.966974696 C,-3.6701691495,-2.7432948873,-1.3746609402 C,-4.1031021346,-0.2786947405,2.5822864384 C,-3.9772738967,-0.2651412846,3.9817088498 C,-4.2513116816,0.8903812476,4.6975393018 C,-4.6580481434,2.060189617,4.0368223207 C,-4.8180455738,2.0450597129,2.6602319282 O,-3.8155789605,-1.3979453735,1.918970539 O,-3.6089886804,-2.6259004114,-0.0483123728 H,-2.152049505,1.0635104106,-0.6575252144 H,0.2152361371,1.6723712271,-0.7971097122 H,1.2738161603,-1.9381842738,1.27609414 H,-1.1023144053,-2.5674128197,1.3871798113 H,1.3756717914,1.9062036452,2.0714257714 H,2.0471655168,4.2477009354,2.4550765281 H,4.7879061463,4.0036934534,-0.8401779922 H,4.0981675478,1.6715175973,-1.2432253717 H,2.0619867705,-1.6550803518,-1.6866787714 H,3.7550288053,-3.3517903837,-2.2577547814 H,6.4210821706,-1.6789048914,0.6617170587 H,4.719354398,0.0021591516,1.2544900464 H,4.8925521852,5.9142902832,0.7317898268 H,3.810738962,6.0024175165,2.1156324916 H,7.2556413165,-3.3238714157,-0.9706241977 H,6.2148612156,-3.9281162267,-2.2526894234 H,5.0434017378,-5.4164618308,-0.5985549445 H,6.0887215033,-4.8190593943,0.6795165115 H,1.9066678938,6.6033535613,0.5952889687 H,2.9754279697,6.4985668076,-0.7936962331 H,8.1000406403,-5.7043589467,-0.5477227768 H,7.0590378686,-6.2922016794,-1.8340726364 H,4.3926510792,8.3509046967,0.1538920806 H,3.32690128,8.4569296346,1.5456360345 H,7.6506991226,-8.1535944772,-0.2646220969 H,5.9080677383,-7.8451983118,-0.2032967534 H,6.9563607435,-7.2545254015,1.0935944959 H,2.7620922453,10.2309425139,-0.1321389057 H,1.4054826205,9.1050922427,0.0338836242 H,2.477831334,8.9961518048,-1.3690916384 H,-5.6904051316,0.3046794019,-3.2630199151 H,-6.0982496311,2.5577361143,0.3616073525 H,-6.5728530032,2.2830983348,-2.0564914878 H,-4.396123766,-1.0099937985,-4.2306783119 H,-3.7428767303,-3.1500988044,-5.2474130468 H,-3.0826867814,-5.0658547181,-3.7919423709 H,-3.0214160867,-4.7812425729,-1.3143219413 H,-3.6417092267,-1.174431887,4.4696572731 H,-4.1331583418,0.8920062517,5.7779700467 H,-4.8464002672,2.9708490157,4.5969572654 H,-5.1245277666,2.9561922744,2.1555274511 |
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