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wcz2008
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- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1851
- É¢½ð: 226
- Ìû×Ó: 345
- ÔÚÏß: 261.1Сʱ
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ÊäÈëÎļþÃüÁîÐУº # rb3lyp/genecp iop(5/13=1) scf=(maxcyc=500,vshift,xqc) scrf=(cosmors,solvent=water) guess=read geom=check Êä³öÎļþ×îºó£º Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=374161908. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. Defaulting to unpruned grid for atomic number 92. COSMOthermo output no longer available. Error termination via Lnk1e in /opt/soft/g09/l502.exe at Thu Apr 19 08:59:40 2012. |
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- ×¢²á: 2011-03-29
- ÐÔ±ð: MM
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2Â¥2012-04-22 10:14:43
wcz2008
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- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1851
- É¢½ð: 226
- Ìû×Ó: 345
- ÔÚÏß: 261.1Сʱ
- ³æºÅ: 588763
- ×¢²á: 2008-08-29
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2012-04-22 11:00:03
wcz2008
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- ½ð±Ò: 1851
- É¢½ð: 226
- Ìû×Ó: 345
- ÔÚÏß: 261.1Сʱ
- ³æºÅ: 588763
- ×¢²á: 2008-08-29
- רҵ: ÀíÂۺͼÆË㻯ѧ
5Â¥2012-04-22 12:01:23














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