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[求助]加freq pop=nbo后出现502错误
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最初用scan做AlCd的势能曲线，得到大概的能量最低点在键长为2.45处，进行opt优化，没有进行频率和NBO分析得到结果了， 结果为： Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-1.066174D-03 Al Cd,1,r Variables: r=2.31227447 Test job not archived. 1|1|UNPC-UNK|FOpt|RBPW91|Gen|Al1Cd1(1-)|PCUSER|03-Apr-2008|0||# BPW91/ GEN PSEUDO=READ OPT(MAXCYC=200,TIGHT) IOP(5/13=1) SCF(MAXCYC=500,TIGHT ) INT=ULTRAFINE||AlCd||-1,1|Al,0.,0.,-1.8194946681|Cd,0.,0.,0.49277980 59||Version=x86-Win32-G03RevB.02|HF=-385.9437376|RMSD=8.629e-003|RMSF= 1.007e-006|Dipole=0.,0.,2.0053539|PG=C*V [C*(Al1Cd1)]||@ 加了freq pop=nbo后却出现502错误 Convergence failure -- run terminated. Error termination via Lnk1e in f:\G03W\l502.exe at Thu Apr 03 18:16:44 2008. Job cpu time: 0 days 0 hours 7 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 程序的输入文件为 # bpw91/gen pseudo=read opt(maxcyc=200,tight) freq iop(5/13=1) scf(maxcyc=500,tight) pop=NBO int=ultrafine AlCd -1 1 Al Cd 1 r r=2.45 Al 0 6-311++G(2df) **** Cd 0 S 9 1.00 0.29293500E+02 0.66660000E-02 0.16682700E+02 -0.49734000E-01 0.10423500E+02 0.13155900E+00 0.30952600E+01 -0.52438200E+00 0.70797100E+00 0.78637900E+00 0.32256700E+00 0.46395800E+00 0.69085000E-01 0.20486000E-01 0.27415000E-01 -0.33670000E-02 0.29840000E+00 0.00000000E+00 S 9 1.00 0.29293500E+02 -0.13580000E-02 0.16682700E+02 0.12392000E-01 0.10423500E+02 -0.37572000E-01 0.30952600E+01 0.17410900E+00 0.70797100E+00 -0.33850900E+00 0.32256700E+00 -0.33541700E+00 0.69085000E-01 0.65814700E+00 0.27415000E-01 0.54051000E+00 0.29840000E+00 0.00000000E+00 S 9 1.00 0.29293500E+02 0.11242000E-01 0.16682700E+02 -0.57401000E-01 0.10423500E+02 0.11064800E+00 0.30952600E+01 -0.37694300E+00 0.70797100E+00 0.12026360E+01 0.32256700E+00 -0.48758200E+00 0.69085000E-01 -0.18636390E+01 0.27415000E-01 0.17964270E+01 0.29840000E+00 0.00000000E+00 S 1 1.00 0.27415000E-01 0.10000000E+01 S 1 1.00 0.29840000E+00 0.10000000E+01 P 8 1.00 0.90271500E+01 0.20396000E-01 0.40242700E+01 -0.15366200E+00 0.99067400E+00 0.43208200E+00 0.47279700E+00 0.49834800E+00 0.21973400E+00 0.19574200E+00 0.80088000E-01 0.14083000E-01 0.30640000E-01 0.60000000E-04 0.33270000E+00 0.00000000E+00 P 8 1.00 0.90271500E+01 -0.56190000E-02 0.40242700E+01 0.46511000E-01 0.99067400E+00 -0.14952700E+00 0.47279700E+00 -0.22433700E+00 0.21973400E+00 -0.11470000E-01 0.80088000E-01 0.63649700E+00 0.30640000E-01 0.47462500E+00 0.33270000E+00 0.00000000E+00 P 8 1.00 0.90271500E+01 0.11131000E-01 0.40242700E+01 -0.96301000E-01 0.99067400E+00 0.29868500E+00 0.47279700E+00 0.88921900E+00 0.21973400E+00 -0.14854780E+01 0.80088000E-01 -0.11311200E+00 0.30640000E-01 0.89298500E+00 0.33270000E+00 0.00000000E+00 P 1 1.00 0.30640000E-01 0.10000000E+01 P 1 1.00 0.33270000E+00 0.10000000E+01 D 6 1.00 0.43045000E+01 -0.43910000E-02 0.13201900E+01 0.11968200E+00 0.56140500E+00 0.29627400E+00 0.22670200E+00 0.39087300E+00 0.87949000E-01 0.35396100E+00 0.32305000E-01 0.15016200E+00 D 6 1.00 0.43045000E+01 0.44330000E-02 0.13201900E+01 -0.14991000E+00 0.56140500E+00 -0.37329300E+00 0.22670200E+00 -0.31298700E+00 0.87949000E-01 0.42189700E+00 0.32305000E-01 0.59366000E+00 D 1 1.00 0.32305000E-01 0.10000000E+01 D 1 1.00 0.98300000E+00 0.10000000E+01 F 1 1.00 0.84990000E+00 0.10000000E+01 F 1 1.00 0.20280000E+00 0.10000000E+01 **** Cd 0 ECP28MDF,4,28 G-Komponente 1 2 1.000000 0.000000 S-G 2 2 7.858275 135.134974 2 3.382128 15.411632 P-G 4 2 6.849791 29.251437 2 6.710092 58.508363 2 3.042159 3.780243 2 2.937330 7.676547 D-G 4 2 5.416315 11.849911 2 5.333416 17.778103 2 1.976212 2.062383 2 1.961111 3.075654 F-G 2 2 5.028590 -6.928078 2 5.005582 -9.155099 真的很迷惑，难道再算频率还要改键长？ [ Last edited by su571 on 2008-4-3 at 19:07 ] |
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