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#p opt=(tight,cartesian,gdiis,maxcycle=500) freq=noraman mp2/genecp iop(5/13=1) C H N 0 6-31(d) **** Cs 0 sdd **** Cs 0 sdd Largest valence mixing into a core orbital is 5.91D-01 Largest core mixing into a valence orbital is 3.28D-01 Excessive mixing of frozen core and valence orbitals. Error termination via Lnk1e in /share/apps/gauss/g09/l801.exe at Sat Aug 31 10:33:02 2013. Âé·³´óÉñ°ï°ïÃ¦ÄØ£¬²»Ê¤¸Ð¼¤£¡ |
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dreamyeye
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2Â¥2013-09-02 15:17:17
СÂómavis
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3Â¥2013-09-02 15:36:47
dreamyeye
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4Â¥2013-09-02 17:21:12









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