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zhangzihang

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Cartesian Forces:  Max     0.116797105 RMS     0.024200336
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Error in corrector energy =          -0.0531605844
Magnitude of corrector gradient =     5.2275905845
Magnitude of analytic gradient =      0.1728249652
Magnitude of difference =             5.2448124915
Angle between gradients (degrees)=   94.7773
Pt 87 Step number  20 out of a maximum of  20
CORRECTOR INTEGRATION CONVERGENCE:
   Recorrection delta-x convergence threshold:    0.010000
   Delta-x Convergence NOT Met
Maximum number of corrector steps exceded.
Error termination via Lnk1e in D:\G09W\l123.exe at Sat May 16 22:35:27 2015.
Job cpu time:  0 days  0 hours 54 minutes 32.0 seconds.
File lengths (MBytes):  RWF=     74 Int=      0 D2E=      0 Chk=      5 Scr=      1

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Berny optimization.
Using GEDIIS/GDIIS optimizer.
NTrRot=    -1 NTRed=    91 NAtoms=    17 NSkip=    46 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in D:\G09W\l103.exe at Sat May 16 22:59:08 2015.
Job cpu time:  0 days  0 hours 13 minutes 46.0 seconds.
File lengths (MBytes):  RWF=     77 Int=      0 D2E=      0 Chk=      3 Scr=      1

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gauss98

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2Â¥2015-05-18 12:39:49
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zhangzihang

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2Â¥: Originally posted by gauss98 at 2015-05-18 12:39:49
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Error in internal coordinate system.
Error termination via Lnk1e in D:\G09W\l103.exe at Sat May 16 22:59:08 2015.

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3Â¥2015-05-18 15:22:58
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wy_001049

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ÒýÓûØÌû:
3Â¥: Originally posted by zhangzihang at 2015-05-18 15:22:58
ÄúºÃ£¬ÎÒ¾ÍÊÇÄÃ×îºóÒ»¸ö¹¹ÐÍ×öÁËÆÕͨµÄopt£¬µ«ÊÇËãµÄʱºò×ÜÊDZ¨´í£º
Error in internal coordinate system.
Error termination via Lnk1e in D:\G09W\l103.exe at Sat May 16 22:59:08 2015.

»¹ÓÐÇëÎÊiopÊÇʲ ...

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4Â¥2015-05-18 15:46:30
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zhangzihang

½ð³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
4Â¥: Originally posted by wy_001049 at 2015-05-18 15:46:30
L103³ö´í²»ÓÃÅ¡£ÄãÉÔÉÔµ÷һϹ¹ÐÍ£¬ÉÔÉÔ¹þ£¬¼ü³¤¼ü½ÇÄãËæÒ⣨ÀýÈçFe-O¼ü1.6998£¬Äã¿ÉÒÔ¸øµ÷³É1.6999£©£¬ÔÚOPT£¬¾Í¿ÉÒÔÁË¡£...

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