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ronnie5031

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%chk=opt-BenzI-C12H10N2.chk
%mem=3000mb
%nproc=3
#p opt mp2/gen gfinput scfcyc=500

Title Card Required

0 1
·Ö×Ó×ø±ê

H C N F 0
6-31G
****
8 12 21 0
p 1 1.0
0.11 1.0
****
32 33 0
d 1 1.0
1.496 1.0
****
6 0
d 1 1.0
0.864 1.0
****
25 0
d 1 1.0
0.266 1.0
****
I 0
LANL2DZ
****

I 0
LANL2DZ
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Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
Cycle   2  Pass 1  IDiag  1:
E=  3691.23888832469     Delta-E=     5732.167623518367 Rises=F Damp=T
DIIS: error= 0.00D+00 at cycle   1 NSaved=   1.
NSaved= 1 IEnMin= 1 EnMin=  3691.23888832469     IErMin= 1 ErrMin= 0.00D+00
ErrMax= 0.00D+00 EMaxC= 1.00D-01 BMatC= 0.00D+00 BMatP= 0.00D+00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.100D+01
Coeff:      0.100D+01
Gap=    -0.150 Goal=   None    Shift=    0.000
RMSDP=4.87D+00 MaxDP=2.40D+02 DE= 5.73D+03 OVMax= 9.30D-01

Cycle   3  Pass 1  IDiag  1:
RMSU= NaN          CP: NaN
E=                   NaN Delta-E=                   NaN Rises=F Damp=F
DIIS: error= NaN      at cycle   2 NSaved=   2.
NSaved= 2 IEnMin= 1 EnMin=  3691.23888832469     IErMin= 1 ErrMin= 0.00D+00
ErrMax= NaN      EMaxC= 1.00D-01 BMatC= NaN      BMatP= 0.00D+00
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com:  0.000D+00 0.100D+01
Coeff-En:   0.000D+00 0.100D+01
Coeff:      0.000D+00 0.100D+01
Logic error in SftOpn.
Error termination via Lnk1e in /home/chem/g03/l502.exe at Sun Sep 19 23:55:04 2010.
Job cpu time:  0 days  0 hours  0 minutes  9.8 seconds.
File lengths (MBytes):  RWF=     56 Int=      0 D2E=      0 Chk=      3 Scr=      1
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sculhf

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Сºì¶¹(½ð±Ò+2):¸Ðл·ÖÏí 2010-09-20 18:51:47
zhou2009(½ð±Ò+1): 2010-09-21 14:25:53
¸ÄΪ#p opt mp2/genecp gfinput scfcyc=500
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2Â¥2010-09-19 17:10:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cxyuan09

½ð³æ (ÕýʽдÊÖ)

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Сºì¶¹(½ð±Ò+2):¸Ðл·ÖÏí 2010-09-20 18:52:21
zhou2009(½ð±Ò+2): 2010-09-21 14:26:17
ÒýÓûØÌû:
Originally posted by sculhf at 2010-09-19 17:10:30:
¸ÄΪ#p opt mp2/genecp gfinput scfcyc=500
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DIIS: error= NaN      at cycle   2 NSaved=   2.
3Â¥2010-09-20 18:44:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ronnie5031

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