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¹Ø¼ü×ÖÊÇ: # opt=modredundant pm6 geom=connectivity
ÈßÓà×ø±êÊÇ:
B 41 82 1.772210 S 10 0.193267
B 82 81 S 10 0.193267
X 64 F
X 6 F
X 46 F
X 33 F
=====================
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>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UPM6) = -0.509798036691     A.U. after  129 cycles
             Convg  =    0.1472D-04             -V/T =  0.9992
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation     0.7532,   after     0.7500
Convergence failure -- run terminated.
Error termination via Lnk1e in /share2/home/lsn/g09/l502.exe
=====================
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С·¶·¶1989

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It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
2Â¥2016-02-24 17:35:07
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2Â¥: Originally posted by С·¶·¶1989 at 2016-02-24 17:35:07
http://sobereva.com/61

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3Â¥2016-02-24 21:38:37
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С·¶·¶1989

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3Â¥: Originally posted by ´©¿×´óÏß³æ at 2016-02-24 21:38:37
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It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
4Â¥2016-02-24 21:52:14
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4Â¥: Originally posted by С·¶·¶1989 at 2016-02-24 21:52:14
Çë½Ìһϣ¬Ôõô½â¾öµÄ£¿Ð»Ð»¹þ...

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# opt=modredundant pm6 nosymm geom=connectivity

41 82 1.772210 S 10 0.193267
82 81 S 10 0.193267
64 F
6 F
46 F
33 F
5Â¥2016-02-24 23:57:30
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²»¹ýÏÖÔÚ³öÏÖÁËÐÂÎÊÌâÁË¡£°´É¨Ãè²½Êý£¬×ܹ²Òª×ö100´ÎÓÅ»¯¡£ÏÖÔÚ×öµ½8´Î×óÓÒ£¬¾Í³öÏÖ
New curvilinear step failed, DQL= 1.81D-05 SP=-8.24D-02.
RedCar failed.
Error termination via Lnk1e in /share2/home/lsn/g09/l103.exe
6Â¥2016-02-25 00:07:23
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