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Gaussian 03 test589
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G03×Ô´øµÄtest589.gjfÎļþÄÚÈÝÈçÏ£º %mem=80Mw #p lsda/gen pseudo=lanl1 opt=(modred,expert) units=au test Gaussian Test Job 589: NaCl 3d test 0,1 Na .00 .00 .00 Cl .00 .00 5.30 Cl .00 5.30 .00 Na .00 5.30 5.30 Cl 5.30 .00 .00 Na 5.30 .00 5.30 Na 5.30 5.30 .00 Cl 5.30 5.30 5.30 Tv 10.60 0.0 0.0 Tv 0.0 10.60 0.0 Tv 0.0 0.0 10.60 * * * * K Na 0 SP 3 1.00 0.000000000000 0.1478740622D+01 -0.2196203690D+00 0.1058760429D-01 0.4125648801D+00 0.2255954336D+00 0.5951670053D+00 0.1614750979D+00 0.9003984260D+00 0.4620010120D+00 **** Cl 0 SP 3 1.00 0.000000000000 0.2129386495D+01 -0.2196203690D+00 0.1058760429D-01 0.5940934274D+00 0.2255954336D+00 0.5951670053D+00 0.2325241410D+00 0.9003984260D+00 0.4620010120D+00 **** ÇëÎÊ£¬¡°****K¡±µ½¡°****¡±Õⲿ·ÖÎÄ×ÖÊÇʲôÒâ˼£¿ÊÇ´´½¨PBC¼ÆËãÊäÈëÎļþ±ØÐèµÄô£¿Ð»Ð»£¡ |
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