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游子8921铁杆木虫 (知名作家)
游子8921
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[求助]
请教高斯g03输入文件错误
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我用g03优化中间体时会出现两种错误，请教解决方法。 第一种输出文件错误：Leave Link 202 at Mon Aug 1 11:45:40 2011, MaxMem= 262144000 cpu: 1.7 (Enter /home/cui/g03/l301.exe) Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 346 basis functions, 820 primitive gaussians, 346 cartesian basis functions 122 alpha electrons 122 beta electrons nuclear repulsion energy NaN Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 61 NActive= 61 NUniq= 61 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T Leave Link 301 at Mon Aug 1 11:45:45 2011, MaxMem= 262144000 cpu: 0.2 (Enter /home/cui/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. LAPACK or BLAS routine DLASCL set Info= -4. Bad arguments to LAPack or BLAS routine. Error termination via Lnk1e in /home/cui/g03/l302.exe at Mon Aug 1 11:46:12 2011. Job cpu time: 1 days 8 hours 11 minutes 7.1 seconds. 这种错误我百度了下，各种方法都有，但l302的较少，有高手指点输入命令加入int=rys1e，但感觉有时不管用。还请高手指点。 第二种输出文件错误：Leave Link 202 at Mon Aug 1 09:49:42 2011, MaxMem= 262144000 cpu: 0.1 (Enter /home/cui/g03/l301.exe) Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 346 basis functions, 820 primitive gaussians, 346 cartesian basis functions 122 alpha electrons 122 beta electrons nuclear repulsion energy NaN Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 61 NActive= 61 NUniq= 61 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T Leave Link 301 at Mon Aug 1 09:49:44 2011, MaxMem= 262144000 cpu: 0.0 (Enter /home/cui/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using Rys. NBasis= 346 RedAO= T NBF= 346 NBsUse= 346 1.00D-06 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NSpher=0 in RadQad. NSpher=0 in RadQad. Error termination via Lnk1e in /home/cui/g03/l302.exe at Mon Aug 1 09:50:52 2011. Job cpu time: 0 days 8 hours 32 minutes 57.8 seconds. Error termination via Lnk1e in /home/cui/g03/l302.exe at Mon Aug 1 09:50:52 2011. 这种错误百度了没找到相同的，请高手指点。谢谢 |
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tianchunhua
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2楼2011-08-01 21:05:58
游子8921
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第一个错误，命令已改，以下是将log文件命令复制。 %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2000MB %chk=ts71xfcint14.chk ---------------------------------------------------------------------- #p opt=(modredundant) freq=noraman b3lyp/6-31g scf=(QC,conver=7) iop(1/8=5) Title Card Required -2 1 C 9.07078100 0.72872600 -2.12540800 C 8.04761200 0.84334500 -1.01311300 C 8.03154700 1.95555900 -0.15049400 C 7.07358300 -0.15113600 -0.81411800 C 7.08910700 2.06880100 0.87387400 C 6.12349400 -0.04971000 0.20626000 C 6.11994000 1.06305700 1.07147700 O 5.21441700 1.21957300 2.07950900 C -8.30060100 -1.23457500 1.23435100 C -8.87246300 -1.51258600 -0.14598800 O -9.75262200 -2.39166500 -0.32967800 N -8.37304000 -0.74663400 -1.15311800 C -5.69283600 3.50346400 0.16870200 C -5.90857100 2.02354100 0.07039900 O -6.67302900 1.49734100 -0.76719100 O -5.19614700 1.31897700 0.97337700 C -2.34677500 1.24797900 -0.80470600 C -0.97975100 1.72012100 -0.77683200 C 0.03981400 1.00402100 -0.19594600 C -2.54065200 -0.04642900 -0.18018800 C -1.52875300 -0.76361000 0.40205600 C -0.18526100 -0.26885800 0.42442100 C -4.39608000 -0.98992100 -1.45779300 C 0.76991068 -0.99058472 1.00378065 C 2.25084434 -0.72013673 1.12122591 C 2.96177234 -1.42075973 2.31066391 O 2.44153434 -2.47206173 2.78341091 O 4.05620634 -0.84911873 2.71120591 O -3.31519100 1.91362300 -1.33879800 O -3.87384500 -0.57837600 -0.14082000 O 6.72019716 -3.31850042 -2.70465799 O 4.80238735 -1.78456049 -2.43726422 H 8.96776100 1.53357500 -2.86965400 H 8.95982700 -0.22342100 -2.65628700 H 7.02487700 -1.03174400 -1.45335100 H 8.77113000 2.74604500 -0.28178900 H 5.36428800 -0.81829500 0.30128500 H 7.08116200 2.92553800 1.54109000 H 4.67411500 0.35082400 2.30807300 H -7.47955200 -0.51402500 1.22506100 H -9.09849500 -0.85766000 1.88434800 H -7.69680300 0.00757100 -1.00654500 H -8.73865600 -0.89984700 -2.08138000 H -4.74244500 3.69618000 -0.34589000 H -5.58643400 3.81226000 1.21167400 H -0.79522700 2.68480300 -1.23972900 H 1.04895500 1.40453200 -0.20034500 H -1.75173100 -1.72391700 0.85870700 H -4.37841000 -0.13222300 -2.13235900 H -5.41988600 -1.32460500 -1.28657200 H -3.78218900 -1.81068100 -1.84080600 H 0.47278168 -1.93972472 1.45447565 H 2.58649634 0.31007027 0.97158191 H -4.79294800 0.45007800 0.60116300 H 5.80869898 -2.67155124 -2.67952819 H 7.07427150 -3.43962108 -1.80545470 H 2.15165182 -1.64630254 0.55511837 H 4.27782164 -1.31313666 -1.75159918 H -6.50082900 4.04841800 -0.32270000 H -7.94710800 -2.17556100 1.66720700 H 10.10298800 0.77873100 -1.74614800 X 1 F X 9 F X 13 F（固定3个C原子） 第二个错误， %nprocshared=2 Will use up to 2 processors via shared memory. %mem=2000MB %chk=2H2Oopt2int14.chk ---------------------------------------------------------------------- #p opt=(modredundant) freq=noraman b3lyp/6-31g scf=(maxcyc=500,conver=7) int=rys1e 后面相同 谢谢啦，请指教 |
3楼2011-08-01 22:13:52
游子8921
铁杆木虫 (知名作家)
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为何还没高手来指教？我的体系怎么办啊 4楼2011-08-02 19:06:20
游子8921
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5楼2011-08-05 20:41:32
奋斗不息yes 
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6楼2019-03-29 21:18:07
