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HPLC2008木蟲 (正式寫手)
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[求助]
計算ECD出錯,求高手指點! 已有3人參與
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本人菜鳥,想用gaussian 09計算ECD幫助確定構(gòu)型結(jié)果出錯,求指點 input ***************************************** %chk=/home/zjc/input/3622.chk %nprocshared=8 Will use up to 8 processors via shared memory. %mem=5000MB ------------------------------------------------------------- #p B3LYP/6-31g*/gen pseudo=read td(direct nstates=100) nosymm ------------------------------------------------------------- 錯誤: rnie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== EOF while reading ECP pointer card. Error termination via Lnk1e in /home/zjc/g09/l301.exe at Mon Sep 14 20:33:37 2015. 錯誤2: ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== WANTED AN INTEGER AS INPUT. FOUND A FLOATING POINT NUMBER AS INPUT. 1 2 1.0 6 1.0 60 1.0 67 1.0 ? Error termination via Lnk1e in /home/zjc/g09/l301.exe at Mon Sep 14 20:25:41 2015 |
鐵桿木蟲 (著名寫手)
鐵桿木蟲 (著名寫手)
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你的輸入文件有問題,再仔細看看 它要整型數(shù)據(jù),你給了個實型 發(fā)自小木蟲Android客戶端 |
木蟲 (正式寫手)
鐵桿木蟲 (著名寫手)
金蟲 (初入文壇)
木蟲 (正式寫手)
木蟲 (著名寫手)

木蟲 (正式寫手)
木蟲 (正式寫手)
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%chk=/home/zjc/input/3622.chk %nprocshared=8 %mem=5000MB #p B3LYP/6-31g*/gen pseudo=read td(direct nstates=100) nosymm 3622 0 1 C 3.94931600 -0.20724400 1.47431200 C 4.31607500 -0.22708400 -0.02837800 C 3.12823100 -0.48461000 -1.00379500 C 2.15921200 -1.53835700 -0.39901200 C 1.89024200 -1.35143300 1.10482100 O 3.11747300 -1.29917700 1.83628000 O 0.94588000 -1.51712500 -1.10960500 C 0.01822300 -2.56674400 -0.75561700 C -0.18773900 -2.70358200 0.76313700 C 1.05646900 -2.51359800 1.62584600 C -1.36144200 -2.09454800 -1.26963800 C -2.10276700 -1.63763400 0.03333200 O -1.14970800 -1.67900600 1.08249000 O 5.28672100 -1.24871600 -0.24272100 O 2.82751600 -2.79347900 -0.52620600 C 3.49218600 1.16462700 1.98794700 N -2.65976500 -0.30143900 -0.02145300 C -4.00259100 0.02320500 -0.03960600 C -4.03904500 1.42043300 -0.07411800 N -2.75872400 1.95104900 -0.06575800 C -1.97302100 0.89910900 -0.03484600 N -5.05642600 -0.80571300 -0.02537200 C -6.20846100 -0.12735800 -0.04414300 N -6.40311200 1.20083000 -0.07884800 C -5.32226100 2.00849700 -0.09728300 O 2.32319710 1.54403789 1.46378365 O 4.08938940 1.76773694 2.85864911 C 1.78736195 2.78947110 1.95683896 N -5.51010400 3.34922700 -0.17462500 H 4.89495900 -0.39051500 1.99847500 H 4.79062800 0.71941700 -0.29355800 H 1.34550800 -0.41565100 1.22254600 H 0.34266700 -3.50390300 -1.21478700 H -0.63234400 -3.68818000 0.96732300 H 0.75479700 -2.33104700 2.66212000 H 1.64983300 -3.43181700 1.60347300 H -2.95056300 -2.30238000 0.23313600 H 4.82834200 -2.09448000 -0.07922100 H 2.93306800 -2.98234000 -1.47593500 H -0.89216200 0.93001500 0.00147400 H -7.11482800 -0.72976700 -0.02815400 H 0.82847471 2.91145647 1.45454847 H 2.45947641 3.61237353 1.70491155 H 1.65190100 2.74285755 3.03970264 H -4.73291000 3.96119800 0.03119000 H -6.43746900 3.70481200 0.01435000 O -2.09909100 -3.01045900 -2.05235100 C -2.33241300 -4.30893300 -1.51255100 H -2.93410100 -4.83753400 -2.25474100 H -1.39951300 -4.86577000 -1.35720400 H -2.89147400 -4.28040200 -0.56843300 H -1.20630100 -1.23680400 -1.92713300 O 3.72922401 -1.09962007 -2.14636667 C 4.82819353 -0.30217533 -2.59497327 O 5.03605889 0.83152178 -2.08990553 C 5.76051845 -0.83260080 -3.69997059 C 6.94402408 0.02618584 -4.18308539 H 7.59180827 -0.34235653 -4.95084326 C 7.19840477 1.41357740 -3.56499550 H 8.06486233 1.85116844 -4.01517922 H 6.35021228 2.04233252 -3.73859417 H 7.35688466 1.31119770 -2.51176119 C 5.51339981 -2.21886535 -4.32351127 H 5.41680471 -2.12058915 -5.38460088 H 6.33750365 -2.86318157 -4.09854577 H 4.61419180 -2.63600875 -3.92062625 H 2.64747893 0.43220648 -1.27439615 1 2 1.0 6 1.0 16 1.0 30 1.0 2 3 1.0 14 1.0 31 1.0 3 4 1.0 53 1.0 67 1.0 4 5 1.0 7 1.0 15 1.0 5 6 1.0 10 1.0 32 1.0 6 7 8 1.0 8 9 1.0 11 1.0 33 1.0 9 10 1.0 13 1.0 34 1.0 10 35 1.0 36 1.0 11 12 1.0 47 1.0 52 1.0 12 13 1.0 17 1.0 37 1.0 13 14 38 1.0 15 39 1.0 16 26 1.0 27 2.0 17 18 1.0 21 1.0 18 19 2.0 22 1.0 19 20 1.0 25 1.0 20 21 2.0 21 40 1.0 22 23 2.0 23 24 1.0 41 1.0 24 25 2.0 25 29 1.0 26 28 1.0 27 28 42 1.0 43 1.0 44 1.0 29 45 1.0 46 1.0 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.0 48 49 1.0 50 1.0 51 1.0 49 50 51 52 53 54 1.0 54 55 2.0 56 1.0 55 56 57 2.0 63 1.0 57 58 1.0 59 1.0 58 59 60 1.0 61 1.0 62 1.0 60 61 62 63 64 1.0 65 1.0 66 1.0 64 65 66 67 |
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