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ÇóÖú¸ßÈËÖ¸µã£º Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 36. Tesserae with average area of 0.200 Ang**2. Solvent : non-standard Water, Eps = 37.500000 Eps(infinity) = 1.776000 d(Eps)/dT = -0.356200 K**-1 Molar volume = 18.070000 Ang**3 Numeral density = 0.944500 Ang**-3 Absolute temperature = 300.000000 K Thermal expansion coefficient = 0.000257 K**-1 RSolv = 3.490000 Ang. ------------------------------------------------------------------------------ Excessive number of vertices on a tessera. Error termination via Lnk1e in /gpfs1/tcc/g03D01/g03/l301.exe at Fri Mar 27 09:01:04 2009. Job cpu time: 0 days 0 hours 2 minutes 21.3 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 2 Scr= 2 ~ ~Õâ¸öÎÊÌâÔõô½â¾ö°¡ [ Last edited by lei0736 on 2009-3-28 at 14:57 ] |
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