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wzmn-1987

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An error has occured in the SCF module
CALLING COMMAND: mpirun -np 8  /home/ORCA/orca_scf_mpi probe2_opt_td.gbw b
RETURN CODE    : 35584
ABORTING THE RUN
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wzmn-1987

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# Wenz probe2 S1 opt 9/6/2011 9:15:57 AM
! RKS B3LYP 6-31g* TightSCF Opt pal8
%tddft NRoots 1
     IRoot 1
     end
* xyz 0 1
C     -3.295732   -1.043535   -0.474933
C     -1.933351   -1.036779   -0.072374
C     -1.305050    0.148752    0.250274
C     -1.987657    1.402213    0.216427
C     -3.350119    1.383221   -0.196757
C     -3.990705    0.218308   -0.516101
H     -1.348232   -1.942943   -0.004674
C     -1.296863    2.556195    0.576465
H     -3.885895    2.327332   -0.244415
H     -5.030236    0.258849   -0.810590
C      0.062675    2.506086    0.949302
C      0.773443    1.211749    0.919021
H     -1.771289    3.527213    0.521831
O      0.000240    0.076216    0.590159
O      1.938422    1.022300    1.142301
N     -3.921312   -2.197674   -0.825115
C     -5.351741   -2.219850   -1.179577
H     -5.521924   -3.140043   -1.745113
H     -5.559378   -1.397647   -1.871268
C     -6.304925   -2.172815    0.021371
H     -6.164712   -1.264007    0.615449
H     -7.342546   -2.193586   -0.330691
H     -6.153821   -3.033786    0.680925
C     -3.204625   -3.485898   -0.812560
H     -2.192841   -3.327063   -1.198846
H     -3.705282   -4.135960   -1.535066
C     -3.155352   -4.169720    0.559802
H     -2.575206   -5.096300    0.489118
H     -2.683769   -3.529218    1.311408
H     -4.159797   -4.424746    0.912003
C      0.786800    3.683970    1.080917
C      0.181979    5.010115    1.208452
C     -0.297646    5.566165   -0.010600
O     -0.277043    4.997707   -1.104172
O     -0.879841    6.817189    0.052594
C     -0.062186    5.608049    2.497832
O      0.181851    5.141073    3.594735
O     -0.686397    6.851745    2.435799
C     -1.472798    7.207506    1.298715
C     -2.858266    6.560793    1.418386
H     -3.343505    6.885485    2.344458
H     -3.483304    6.841318    0.564090
H     -2.767453    5.468670    1.447165
C     -1.531306    8.727652    1.276963
H     -2.114693    9.070954    0.417046
H     -1.990894    9.099010    2.197561
H     -0.516158    9.127160    1.201112
H      1.871985    3.590731    1.006439
*
ÎÒ°®°Ö°ÖÂèÂè
2Â¥2011-09-26 09:01:22
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beefly

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gmy1990(½ð±Ò+2): 2011-09-26 18:34:02
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beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
3Â¥2011-09-26 09:41:54
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wzmn-1987

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3Â¥: Originally posted by beefly at 2011-09-26 09:41:54:
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