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dkgmx

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SCF Done:  E(UB3LYP) =  -1989.65167535     A.U. after  513 cycles
            NFock=512  Conv=0.30D-05     -V/T= 2.0319
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9046 S= 0.5745
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation     0.9046,   after     0.7617
Convergence failure -- run terminated.
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SCF Done:  E(UB3LYP) =  -1989.67885155     A.U. after   30 cycles
            NFock= 30  Conv=0.37D-08     -V/T= 2.0317
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 4.0141 S= 1.5650
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation     4.0141,   after     3.7592
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2Â¥2015-07-16 15:19:23
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dkgmx

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ÒýÓûØÌû:
2Â¥: Originally posted by ǹÏÂÓλê at 2015-07-16 15:19:23
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3Â¥2015-07-16 15:51:54
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ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by dkgmx at 2015-07-16 15:51:54
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