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liuwenfang

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[ÇóÖú] G09ÖÐCu4I4µÄ»ù×éÊäÈëÎÊÌâ

There are 164 occupied orbitals but only 120 basis functions!
Error termination via Lnk1e in /scratch/g09/l301.
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liuwenfang

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by dreamyeye at 2012-11-23 11:04:16
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Cu I 0
LANL2DZ...

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5Â¥2012-11-23 15:30:27
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dreamyeye

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liuwenfang: ½ð±Ò+5, ¡ïÓаïÖú 2012-11-23 10:00:15
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2Â¥2012-11-23 09:03:06
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liuwenfang

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by dreamyeye at 2012-11-23 09:03:06
ûÊäÈëØÍÊÆ°É¡£Ö»ÊäÈë¼Ûµç×ÓÁË¡£

%chk=A34-298.chk
%mem=100MW
# freq td=(nstates=10) b3lyp/genecp

Title Card Required

0 1
I                  0.94326000    2.62161000   -0.10402200
I                  2.18988800   -1.73329500   -0.20832700
I                 -1.81763500   -0.44253300   -2.02745500
I                 -1.34811700   -0.42682300    2.34013800
Cu                -1.28137700    1.03340100    0.10282100
Cu                -0.49307700   -1.55621100    0.05926800
Cu                 1.05275700    0.26319900    1.22238100
Cu                 0.78128300    0.22496100   -1.38508100

Cu I 0
LANL2DZ
****
3Â¥2012-11-23 10:08:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dreamyeye

ľ³æ (ÖøÃûдÊÖ)

liuwenfang: »ØÌûÖö¥ 2012-11-23 15:29:15
ÒýÓûØÌû:
3Â¥: Originally posted by liuwenfang at 2012-11-23 10:08:24
%chk=A34-298.chk
%mem=100MW
# freq td=(nstates=10) b3lyp/genecp

Title Card Required

0 1
I                  0.94326000    2.62161000   -0.10402200
I                  2.18988800   -1.7332 ...

****ºó¿ÕÒ»ÐУ¬ÊäÈë
Cu I 0
LANL2DZ
4Â¥2012-11-23 11:04:16
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