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【求助】自然轨道有关问题！
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各位大虾： 我算了一个乙烯的自然轨道，可是没有办法存入check文件，请各位大虾予以指点，谢过了！ 输入文件如下： # guess=(read,save,only,naturalorbitals) iop(4/38=-1,4/5=8) geom=allcheck 可是总是出错 输出文件如下： Redundant internal coordinates taken from checkpoint file: CH2=CH2 ex opt.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0.7712720231 C,0,0.,0.,-0.7712720231 H,0,0.,0.9341402177,1.2956704391 H,0,0.,-0.9341402177,1.2956704391 H,0,0.,-0.9341402177,-1.2956704391 H,0,0.,0.9341402177,-1.2956704391 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.771272 2 6 0 0.000000 0.000000 -0.771272 3 1 0 0.000000 0.934140 1.295670 4 1 0 0.000000 -0.934140 1.295670 5 1 0 0.000000 -0.934140 -1.295670 6 1 0 0.000000 0.934140 -1.295670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542544 0.000000 3 H 1.071266 2.268230 0.000000 4 H 1.071266 2.268230 1.868280 0.000000 5 H 2.268230 1.071266 3.194608 2.591341 0.000000 6 H 2.268230 1.071266 2.591341 3.194608 1.868280 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.771272 2 6 0 0.000000 0.000000 -0.771272 3 1 0 0.000000 0.934140 1.295670 4 1 0 0.000000 -0.934140 1.295670 5 1 0 0.000000 -0.934140 -1.295670 6 1 0 0.000000 0.934140 -1.295670 --------------------------------------------------------------------- Rotational constants (GHZ): 143.6639892 24.0150685 20.5756198 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1107280792 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 NBFU= 7 0 2 4 0 7 4 2 Initial guess natural orbitals from previous density. Failed to fetch density number -1 IRWF=0. Error termination via Lnk1e in /home/qianyan/g03/l401.exe at Thu May 14 20:25:59 2009. Job cpu time: 0 days 0 hours 0 minutes 11.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 11 Scr= 1 不知道问题在哪里，特Sample Text向大家求助！谢谢各位！ |
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2楼2009-06-04 21:36:14
3楼2009-06-05 10:35:06