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%nproc=2 # B3LYP/6-31G(d) Opt=ModRedundant nosymm test scan 2,1 6 -0.208 1.268 0.001 7 -0.707 -0.034 0.001 6 1.195 1.147 0.001 7 1.558 -0.200 0.001 6 0.400 -0.893 0.001 1 -0.853 2.143 0.001 1 1.943 1.938 0.002 1 0.304 -1.983 0.001 1 -2.000 -2.000 -0.000 1 F 2 F 3 F 4 F 5 F 9 F --Link1-- %nproc=2 # B3LYP/6-31G(d) Opt=ModRedundant nosymm test scan 2,1 6 -0.208 1.268 0.001 7 -0.707 -0.034 0.001 6 1.195 1.147 0.001 7 1.558 -0.200 0.001 6 0.400 -0.893 0.001 1 -0.853 2.143 0.001 1 1.943 1.938 0.002 1 0.304 -1.983 0.001 1 -2.000 -1.800 -0.000 1 F 2 F 3 F 4 F 5 F 9 F ÊäÈëÁË2¸öÈÎÎñ£¬¿É½á¹ûÖ»¸ø³öÁ˵ÚÒ»¸öµÄÄÜÁ¿£¬Ï£Íû¸øÎ»´óÏÀ¸øÓè°ïÖú£¬Ð¡³æÊ®·Ö׿±£¡£¡£¡ ![]() [ Last edited by ÑîÈð09 on 2011-1-7 at 13:10 ] |
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