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w824194485木虫 (正式写手)
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[求助]
计算出错
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计算过度态出错，菜鸟一个，求大神指点 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): <R**2>= 10532.7972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9842 Y= 0.9657 Z= 1.1243 Tot= 2.4766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.7502 YY= -114.4105 ZZ= -102.7474 XY= 2.9059 XZ= 1.5917 YZ= -0.2015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7808 YY= -2.4411 ZZ= 9.2219 XY= 2.9059 XZ= 1.5917 YZ= -0.2015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -545.6044 YYY= 294.7156 ZZZ= 431.5104 XYY= -176.6296 XXY= 105.8873 XXZ= 160.2789 XZZ= -159.0667 YZZ= 86.4100 YYZ= 158.4499 XYZ= 1.0327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3267.6475 YYYY= -1289.1935 ZZZZ= -10029.7266 XXXY= 745.7085 XXXZ= 1277.7937 YYYX= 715.6991 YYYZ= -1011.8182 ZZZX= 1231.4303 ZZZY= -921.7366 XXYY= -745.3634 XXZZ= -2296.4542 YYZZ= -1994.1876 XXYZ= -299.1928 YYXZ= 405.5408 ZZXY= 210.7962 N-N= 1.208549448759D+03 E-N=-4.667886381487D+03 KE= 9.580495928093D+02 WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09/l9999.exe at Wed May 6 08:45:33 2015. 输入指令为# opt=(calcfc,ts,maxcycle=400) freq rb3lyp/6-311++g(3df,3pd) nosymm 对吗？ |
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