[Debichem-devel] Bug#580828: ghemical: Segmentation fault on running MOPAC energy calculation

Bill Gunn billggunn at gmail.com
Sun May 16 01:27:34 UTC 2010


On 13/05/2010, Daniel Leidert <daniel.leidert at wgdd.de> wrote:
> Am Samstag, den 08.05.2010, 22:01 +0000 schrieb Bill Gunn:
>
>> Segfault only occurs for MOPAC QM calculations not for MPQC ab initio
>> QM calculations. Suggests that problem is with libmopac7-1gf library
>> module.
>>
>> On running ghemical from a terminal segfault occurs after the
>> molecular coordinates are read in during a MOPAC energy calculation.
>
> Hello Bill,
>
> I forwarded your problem to the upstream author. Please send us:
>
> - the (input) file containing the molecule that causes the crash
> - what exactly is the calculation that fails?
> - does it fail immediately or later?
>
> http://www.bioinformatics.org/pipermail/ghemical-devel/2010-May/000881.html
>
> Regards, Daniel
>

Daniel,

It crashes with any molecular geometry I have tried either imported or
drawn in ghemical.  I attach two example files I have tested.

The calculation that fails is the calculation of energy using MNDO or
any other semi-empirical Hamiltonion.

example:
Compute|Setup - In Setup window All QM|MOPAC/MNDO|OK then Compute|Energy
The program then segfaults.  I have attached the console output for the
molecule zolmitriptan_3D.mol in the file ghemical_segfault.txt.

It fails Immediately - the console output shows MOPAC loads the molecule
geometry then segfaults.

This does not occur if the MPQC ab initio program is called for the
same molecule, example:

Compute|Setup - In Setup window All QM|MPQC/STO3G|OK then Compute|Energy
program runs to completion and returns energy value.

Note, I am running Debian Unstable amd64 installed using sidux on an
Intel Celeron EM64T CPU.

Regards,  Bill
-------------- next part --------------
OpenGL extension version - 1.2
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/builder/amino.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/builder/nucleic.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/default/atomtypes.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/default/parameters1.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/default/parameters2.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/default/parameters3.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/default/parameters4.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/tripos52/atomtypes.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/tripos52/parameters1.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/tripos52/parameters2.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/tripos52/parameters3.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/tripos52/parameters4.txt
DEBUG ; preparing to open file /usr/share/libghemical/2.99.1/param_mm/tripos52/parameters5.txt
Added local light.

OpenGL visual configurations :

gdk_gl_config_is_rgba (glconfig) = TRUE
gdk_gl_config_is_double_buffered (glconfig) = TRUE
gdk_gl_config_is_stereo (glconfig) = FALSE
gdk_gl_config_has_alpha (glconfig) = FALSE
gdk_gl_config_has_depth_buffer (glconfig) = TRUE
gdk_gl_config_has_stencil_buffer (glconfig) = FALSE
gdk_gl_config_has_accum_buffer (glconfig) = FALSE

PrintToLog : A new project created.
PrintToLog : Changed the Setup for calculations (setup = allqm, engine = eng1_qm_mopac : MOPAC7 / MNDO).
154 = 154 - 0
writing MOPAC-input file FOR005
 *******************************************************************************
 ** MOPAC FOR LINUX (PUBLIC DOMAIN VERSION)  MTA ATOMKI, Debrecen, 95-JUN-21  **
 *******************************************************************************

                                MNDO CALCULATION RESULTS


 *******************************************************************************
 *          MOPAC:  VERSION  7.01               CALC'D. Fri May 14 22:04:38 2010
 *  GEO-OK   - OVERRIDE INTERATOMIC DISTANCE CHECK
 *  NOLOG    - SUPPRESS LOG FILE TRAIL, WHERE POSSIBLE
 *  MMOK     - APPLY MM CORRECTION TO CONH BARRIER
 *   XYZ     - CARTESIAN COORDINATE SYSTEM TO BE USED
 *
 *
 *
 *                 CHARGE ON SYSTEM =  0
 *
 *
 *
 *   T=      - A TIME OF  3600.0 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY  3600.0 SECONDS
 *  SCFCRT   - DEFAULT SCF CRITERION REPLACED BY   0.100E-05
 ***********************************************************************050BY060
 XYZ NOLOG SCFCRT=0.000001 CHARGE=0 GEO-OK MMOK
 an automatically generated MOPAC input file.
 

    ATOM   CHEMICAL  BOND LENGTH    BOND ANGLE     TWIST ANGLE
   NUMBER  SYMBOL    (ANGSTROMS)     (DEGREES)      (DEGREES)
    (I)                  NA:I          NB:NA:I      NC:NB:NA:I     NA   NB   NC

      1      C       
      2      N         1.49478  *                                  1
      3      C         1.49392  *     111.13007  *                 2    1
      4      C         1.49887  *     114.34049  *  127.31263  *   2    1    3
      5      C         1.55261  *     114.64291  *   62.13321  *   4    2    1
      6      C         1.47503  *     110.83654  * -176.39300  *   5    4    2
      7      C         1.39543  *     127.66007  *  -94.03434  *   6    5    4
      8      N         1.34557  *     109.18261  *  178.86282  *   7    6    5
      9      C         1.34310  *     109.07471  *    0.03012  *   8    7    6
     10      C         1.39101  *     126.48919  *   84.56961  *   6    5    4
     11      C         1.40539  *     131.24536  *    0.84403  *  10    6    5
     12      C         1.41555  *     119.02588  *  179.80985  *  11   10    6
     13      C         1.42075  *     119.27516  *    0.49987  *  12   11   10
     14      C         1.40338  *     130.68689  * -179.87351  *   9    8    7
     15      C         1.48727  *     119.49336  *  178.65256  *  12   11   10
     16      C         1.55372  *     111.62175  *  -87.73190  *  15   12   11
     17      C         1.60190  *     113.52229  *  178.81265  *  16   15   12
     18      O         1.35765  *     111.84918  * -126.84707  *  17   16   15
     19      C         1.35304  *      98.75077  *    4.21754  *  18   17   16
     20      O         1.23857  *     115.34396  *  175.81130  *  19   18   17
     21      N         1.38727  *     111.87922  *   61.06116  *  16   15   12
     22      H         1.09121  *     110.77106  *   51.31909  *   1    2    3
     23      H         1.08898  *     111.09865  *  168.93320  *   1    2    3
     24      H         1.09299  *     111.14027  *  -69.73264  *   1    2    3
     25      H         1.09368  *     111.09459  *   64.21396  *   3    2    1
     26      H         1.09160  *     110.52370  *  -56.48426  *   3    2    1
     27      H         1.09189  *     110.73000  * -175.03806  *   3    2    1
     28      H         1.09579  *     108.74097  * -178.86926  *   4    2    1
     29      H         1.09558  *     109.51167  *  -61.80181  *   4    2    1
     30      H         1.08962  *     111.01250  *  -57.25628  *   5    4    2
     31      H         1.09209  *     109.80193  *   61.45100  *   5    4    2
     32      H         1.02145  *     125.55766  *   -0.71087  *   7    6    5
     33      H         0.96959  *     125.39625  * -179.81594  *   8    7    6
     34      H         1.02306  *     120.11651  *   -0.76615  *  11   10    6
     35      H         1.02241  *     120.13613  *  179.28959  *  13   12   11
     36      H         1.02149  *     120.66950  *    0.11162  *  14    9    8
     37      H         1.09328  *     109.95641  *  151.03486  *  15   12   11
     38      H         1.09474  *     109.95803  *   33.92318  *  15   12   11
     39      H         1.09580  *     109.23877  *  -58.73938  *  16   15   12
     40      H         1.09396  *     110.95662  *   -7.21542  *  17   16   15
     41      H         1.09332  *     109.76129  *  111.46998  *  17   16   15
     42      H         0.92457  *     135.98651  *  -51.37377  *  21   16   15


          CARTESIAN COORDINATES 

    NO.       ATOM         X         Y         Z

     1         C        0.0000    0.0000    0.0000
     2         N        1.4948    0.0000    0.0000
     3         C        2.0333    1.3935    0.0000
     4         C        2.1126   -0.8278    1.0861
     5         C        1.7784   -2.3424    1.0153
     6         C        2.3553   -3.0614    2.1667
     7         C        3.5834   -3.7207    2.2318
     8         N        3.7483   -4.2274    3.4674
     9         C        2.6731   -3.9245    4.2131
    10         C        1.7854   -3.1949    3.4286
    11         C        0.5644   -2.7313    3.9475
    12         C        0.2342   -3.0243    5.2925
    13         C        1.1480   -3.7687    6.0858
    14         C        2.3743   -4.2231    5.5514
    15         C       -1.0414   -2.5132    5.8613
    16         C       -0.8722   -1.0884    6.4575
    17         C       -2.2279   -0.4809    7.0566
    18         O       -2.5047    0.7436    6.5398
    19         C       -1.4905    0.8245    5.6478
    20         O       -1.4995    1.8301    4.9247
    21         N       -0.4796   -0.1689    5.4958
    22         H       -0.3870    0.6377   -0.7965
    23         H       -0.3920   -0.9971   -0.1950
    24         H       -0.3942    0.3531    0.9563
    25         H        1.7612    1.9206    0.9188
    26         H        1.6447    1.9539   -0.8523
    27         H        3.1216    1.3872   -0.0883
    28         H        3.2029   -0.7468    1.0136
    29         H        1.8188   -0.4280    2.0629
    30         H        0.7014   -2.5063    1.0376
    31         H        2.1546   -2.7608    0.0793
    32         H        4.2555   -3.8015    1.4669
    33         H        4.5211   -4.7286    3.7704
    34         H       -0.0682   -2.1830    3.3594
    35         H        0.9277   -3.9784    7.0620
    36         H        3.0308   -4.7545    6.1258
    37         H       -1.3981   -3.1884    6.6437
    38         H       -1.8149   -2.4946    5.0869
    39         H       -0.1061   -1.1133    7.2406
    40         H       -3.0805   -1.1277    6.8295
    41         H       -2.1511   -0.4079    8.1448
    42         H        0.1885   -0.1173    4.8587
 == symtrz.f SYMAN1 ==
 == symtrz.f R00001 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00004 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00004 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00006 ==
 == symtrz.f R00015 ==
 == symtrz.f R00005 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00005 ==
 == symtrz.f R00005 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00007 ==
 == symtrz.f R00005 ==
 == symtrz.f R00008 ==
 == symtrz.f R00009 ==
 == symtrz.f R00005 ==
 == symtrz.f R00016 ==


     MOLECULAR POINT GROUP   :   C1  
 XYZ NOLOG SCFCRT=0.000001 CHARGE=0 GEO-OK MMOK
 an automatically generated MOPAC input file.
 
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.0000
  N    1.4947843  1      0.000000  0      0.000000  0    1    0    0      0.0000
  C    1.4939152  1    111.130073  1      0.000000  0    2    1    0      0.0000
  C    1.4988658  1    114.340492  1    127.312633  1    2    1    3      0.0000
  C    1.5526144  1    114.642913  1     62.133205  1    4    2    1      0.0000
  C    1.4750251  1    110.836536  1   -176.393003  1    5    4    2      0.0000
  C    1.3954302  1    127.660069  1    -94.034343  1    6    5    4      0.0000
  N    1.3455695  1    109.182613  1    178.862822  1    7    6    5      0.0000
  C    1.3431005  1    109.074714  1      0.030125  1    8    7    6      0.0000
  C    1.3910076  1    126.489189  1     84.569606  1    6    5    4      0.0000
  C    1.4053876  1    131.245358  1      0.844032  1   10    6    5      0.0000
  C    1.4155468  1    119.025882  1    179.809845  1   11   10    6      0.0000
  C    1.4207478  1    119.275159  1      0.499867  1   12   11   10      0.0000
  C    1.4033792  1    130.686887  1   -179.873514  1    9    8    7      0.0000
  C    1.4872670  1    119.493357  1    178.652562  1   12   11   10      0.0000
  C    1.5537211  1    111.621752  1    -87.731904  1   15   12   11      0.0000
  C    1.6019032  1    113.522290  1    178.812654  1   16   15   12      0.0000
  O    1.3576474  1    111.849176  1   -126.847068  1   17   16   15      0.0000
  C    1.3530436  1     98.750767  1      4.217535  1   18   17   16      0.0000
  O    1.2385722  1    115.343960  1    175.811302  1   19   18   17      0.0000
  N    1.3872728  1    111.879225  1     61.061164  1   16   15   12      0.0000
  H    1.0912118  1    110.771060  1     51.319094  1    1    2    3      0.0000
  H    1.0889779  1    111.098651  1    168.933199  1    1    2    3      0.0000
  H    1.0929854  1    111.140271  1    -69.732639  1    1    2    3      0.0000
  H    1.0936768  1    111.094587  1     64.213956  1    3    2    1      0.0000
  H    1.0916033  1    110.523697  1    -56.484256  1    3    2    1      0.0000
  H    1.0918948  1    110.730003  1   -175.038056  1    3    2    1      0.0000
  H    1.0957908  1    108.740973  1   -178.869263  1    4    2    1      0.0000
  H    1.0955790  1    109.511671  1    -61.801807  1    4    2    1      0.0000
  H    1.0896199  1    111.012500  1    -57.256280  1    5    4    2      0.0000
  H    1.0920913  1    109.801933  1     61.451003  1    5    4    2      0.0000
  H    1.0214533  1    125.557660  1     -0.710868  1    7    6    5      0.0000
  H    0.9695923  1    125.396252  1   -179.815935  1    8    7    6      0.0000
  H    1.0230560  1    120.116512  1     -0.766151  1   11   10    6      0.0000
  H    1.0224105  1    120.136130  1    179.289586  1   13   12   11      0.0000
  H    1.0214864  1    120.669499  1      0.111617  1   14    9    8      0.0000
  H    1.0932790  1    109.956407  1    151.034858  1   15   12   11      0.0000
  H    1.0947395  1    109.958032  1     33.923180  1   15   12   11      0.0000
  H    1.0957997  1    109.238773  1    -58.739378  1   16   15   12      0.0000
  H    1.0939632  1    110.956616  1     -7.215421  1   17   16   15      0.0000
  H    1.0933185  1    109.761289  1    111.469980  1   17   16   15      0.0000
  H    0.9245734  1    135.986507  1    -51.373775  1   21   16   15      0.0000

  H: (MNDO):  M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)       
  C: (MNDO):  M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)       
  N: (MNDO):  M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)       
  O: (MNDO):  M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)       


          RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 56
 MOLECULAR MECHANICS CORRECTION APPLIED TO PEPTIDELINKAGE


            INTERATOMIC DISTANCES
0
                  C  1       N  2       C  3       C  4       C  5       C  6
 ------------------------------------------------------------------------------
     C    1   0.000000
     N    2   1.494784   0.000000
     C    3   2.464986   1.493915   0.000000
     C    4   2.515521   1.498866   2.473868   0.000000
     C    5   3.111288   2.568635   3.879723   1.552614   0.000000
     C    6   4.428811   3.848031   4.964291   2.493097   1.475025   0.000000
     C    7   5.627242   4.815321   5.791285   3.441678   2.576443   1.395430
     N    8   6.628986   5.913711   6.823345   4.461305   3.666989   2.234211
     C    9   6.347979   5.877058   6.814668   4.436352   3.678247   2.243533
     C   10   5.014988   4.695420   5.733221   3.346224   2.559465   1.391008
     C   11   4.833363   4.889638   5.895293   3.769303   3.197366   2.547095
     C   12   6.100117   6.224592   7.124849   5.103513   4.598258   3.777675
     C   13   7.249715   7.166646   8.029283   5.880159   5.304945   4.161417
     C   14   7.368110   7.030319   7.904388   5.615559   4.946539   3.578498
     C   15   6.461868   6.863190   7.685759   5.965752   5.609327   5.048591
     C   16   6.606381   6.963198   7.503372   6.150430   6.181879   5.720157
     C   17   7.415606   7.992883   8.453870   7.389662   7.484242   7.181684
     O   18   7.042436   7.701826   7.986557   7.316484   7.641263   7.564523
     C   19   5.899079   6.441242   6.681230   6.043276   6.494269   6.481447
     O   20   5.463501   6.047072   6.076483   5.902992   6.590676   6.811186
     N   21   5.519238   5.842096   6.241719   5.157334   5.467845   5.242699
     H   22   1.091212   2.140568   2.657722   3.455360   4.105096   5.475747
     H   23   1.088978   2.142937   3.411008   2.818307   2.825807   4.169775
     H   24   1.092985   2.146497   2.808849   2.774024   3.462552   4.547956
     H   25   2.763111   2.145692   1.093677   2.775860   4.264136   5.170208
     H   26   2.692501   2.137020   1.091603   3.422664   4.686585   5.896882
     H   27   3.417119   2.139811   1.091895   2.702579   4.114859   5.046055
     H   28   3.441477   2.121970   2.641191   1.095791   2.139002   2.721348
     H   29   2.783315   2.131626   2.760313   1.095579   2.182707   2.689543
     H   30   2.801824   2.826253   4.249585   2.193426   1.089620   2.078088
     H   31   3.502960   2.839687   4.156829   2.179933   1.092091   2.118472
     H   32   5.891745   4.921869   5.837599   3.685130   2.910203   2.156005
     H   33   7.550828   6.762646   7.608147   5.312435   4.561444   3.168841
     H   34   4.006999   4.300515   5.337948   3.429336   2.988395   2.840379
     H   35   8.158422   8.125313   8.941527   6.858618   6.321612   5.180960
     H   36   8.325644   7.905058   8.736014   6.454473   5.788288   4.358559
     H   37   7.500613   7.916643   8.769651   6.984508   6.518039   5.843581
     H   38   5.949278   6.561569   7.470149   5.848910   5.432640   5.122498
     H   39   7.326467   7.498584   7.955344   6.548398   6.619438   5.966431
     H   40   7.576479   8.297388   8.896587   7.748769   7.673912   7.418103
     H   41   8.433947   8.932898   9.332317   8.257100   8.367393   7.942691
     H   42   4.863763   5.032601   5.412264   4.294071   4.717081   4.539814
1
0
                  C  7       N  8       C  9       C 10       C 11       C 12
 ------------------------------------------------------------------------------
     C    7   0.000000
     N    8   1.345569   0.000000
     C    9   2.189906   1.343101   0.000000
     C   10   2.222999   2.218246   1.391308   0.000000
     C   11   3.610734   3.550534   2.437388   1.405388   0.000000
     C   12   4.590213   4.138512   2.814877   2.430928   1.415547   0.000000
     C   13   4.559309   3.718653   2.420214   2.792239   2.447285   1.420748
     C   14   3.568464   2.496195   1.403379   2.431084   2.841374   2.466553
     C   15   6.001715   5.622332   4.301830   3.791266   2.507729   1.487267
     C   16   6.681186   6.335853   5.064550   4.546922   3.326082   2.515744
     C   17   8.218744   7.914196   6.630539   6.052735   4.746367   3.955144
     O   18   8.692234   8.558672   7.349434   6.602792   5.311729   4.822297
     C   19   7.620630   7.597495   6.476682   5.640288   4.444972   4.232546
     O   20   7.993697   8.145915   7.143628   6.187020   5.101030   5.167745
     N   21   6.306927   6.201686   5.068434   4.308170   3.170646   2.950263
     H   22   6.627997   7.677886   7.434558   6.103996   5.895799   7.132395
     H   23   5.395543   6.402371   6.115202   4.764641   4.591595   5.883396
     H   24   5.834793   6.666858   6.189712   4.842644   4.402259   5.532097
     H   25   6.072057   6.945673   6.771202   5.698119   5.678576   6.775907
     H   26   6.743327   7.829039   7.827612   6.697510   6.793920   8.033114
     H   27   5.629177   6.675309   6.849616   5.928752   6.307920   7.533350
     H   28   3.236274   4.293416   4.540408   3.719555   4.416832   5.684119
     H   29   3.739646   4.486785   4.192669   3.085796   3.229648   4.436395
     H   30   3.347687   4.260231   3.997783   2.713998   2.921793   4.311663
     H   31   2.756128   4.021174   4.325615   3.397385   4.182422   5.561869
     H   32   1.021453   2.107308   3.171897   3.212142   4.574236   5.604496
     H   33   2.064473   0.969592   2.063383   3.154813   4.435743   4.857816
     H   34   4.119568   4.330953   3.358008   2.112962   1.023056   2.129758
     H   35   5.518118   4.575875   3.341457   3.814584   3.374483   2.126596
     H   36   4.066587   2.803516   2.115504   3.355354   3.862838   3.392488
     H   37   6.675601   6.136266   4.798345   4.524547   3.365937   2.125358
     H   38   6.228774   6.047749   4.790675   4.025287   2.648663   2.126478
     H   39   6.745368   6.228295   4.979235   4.737384   3.729896   2.750070
     H   40   8.501175   8.218501   6.911633   6.286176   4.915491   4.116597
     H   41   8.878253   8.442140   7.148246   6.745834   5.512645   4.546517
     H   42   5.604591   5.612606   4.591833   3.750656   2.793718   2.939552
1
0
                  C 13       C 14       C 15       C 16       C 17       O 18
 ------------------------------------------------------------------------------
     C   13   0.000000
     C   14   1.412753   0.000000
     C   15   2.533776   3.832282   0.000000
     C   16   3.376892   4.602903   1.553721   0.000000
     C   17   4.811341   6.119631   2.639474   1.601903   0.000000
     O   18   5.823174   7.032013   3.634354   2.455215   1.357647   0.000000
     C   19   5.315249   6.358026   3.374584   2.167323   2.057394   1.353044
     O   20   6.301103   7.213820   4.466658   3.355655   3.227482   2.190772
     N   21   3.994497   4.958219   2.438243   1.387273   2.364423   2.454333
     H   22   8.314950   8.458500   7.394758   7.472247   8.143208   7.636585
     H   23   7.035801   7.147036   6.276911   6.670426   7.498246   7.269929
     H   24   6.758688   7.051270   5.717851   5.706948   6.424355   5.981843
     H   25   7.709948   7.718926   7.207074   6.831254   7.704151   7.153953
     H   26   9.007432   8.927205   8.499636   8.308076   9.136645   8.563106
     H   27   8.282470   7.989994   8.242703   8.057711   9.119122   8.717904
     H   28   6.251625   5.776061   6.680948   6.808764   8.129184   8.083156
     H   29   5.272037   5.184643   5.191965   5.195142   6.427749   6.333052
     H   30   5.222785   5.110735   5.128892   5.819069   6.993709   7.149518
     H   31   6.173115   5.668314   6.611150   7.255306   8.549140   8.702212
     H   32   5.567120   4.516640   7.002027   7.652497   9.181905   9.596544
     H   33   4.202422   2.834819   6.341982   7.039788   8.625034   9.326084
     H   34   3.380358   3.864214   2.704719   3.382671   4.607700   4.961515
     H   35   1.022411   2.105756   2.732369   3.457956   4.710723   5.861049
     H   36   2.125666   1.021486   4.655769   5.365071   6.839936   7.812984
     H   37   2.670271   4.061315   1.093279   2.172866   2.861774   4.086124
     H   38   3.376390   4.555515   1.094739   2.178222   2.846985   3.615664
     H   39   3.155587   4.321653   2.176428   1.095800   2.221674   3.113226
     H   40   5.040582   6.400678   2.648519   2.239731   1.093963   1.979280
     H   41   5.139880   6.462217   3.298172   2.223901   1.093318   2.006734
     H   42   3.969855   4.702672   2.873732   2.150405   3.286697   3.289443
1
0
                  C 19       O 20       N 21       H 22       H 23       H 24
 ------------------------------------------------------------------------------
     C   19   0.000000
     O   20   1.238572   0.000000
     N   21   1.425508   2.315639   0.000000
     H   22   6.540745   5.949021   6.344402   0.000000
     H   23   6.218002   5.952339   5.751405   1.741885   0.000000
     H   24   4.840888   4.376160   4.570171   1.775746   1.774442   0.000000
     H   25   5.842830   5.165971   5.507803   3.033603   3.793399   2.665354
     H   26   7.304606   6.578396   7.022648   2.421494   3.645403   3.160865
     H   27   7.381850   6.832338   6.824382   3.656993   4.247571   3.810711
     H   28   6.780382   6.636965   5.829645   4.252105   3.800916   3.761953
     H   29   5.037027   4.929414   4.139316   3.765263   3.210899   2.594606
     H   30   6.095325   6.225527   5.170439   3.799087   2.234437   3.063226
     H   31   7.559759   7.609603   6.557065   4.333166   3.109855   4.118514
     H   32   8.479262   8.763058   7.200642   6.810420   5.676818   6.256319
     H   33   8.396504   8.977483   6.983849   8.587279   7.333926   7.609353
     H   34   4.037957   4.539093   2.964788   5.032838   3.761037   3.509037
     H   35   5.560266   6.648166   4.352717   9.208245   7.955744   7.601896
     H   36   7.197028   8.082278   5.809291   9.416711   8.110879   8.033807
     H   37   4.135729   5.305703   3.358419   8.427172   7.251347   6.774702
     H   38   3.381810   4.339200   2.712823   6.816497   5.671533   5.214418
     H   39   2.865115   3.996050   2.018869   8.230399   7.442032   6.459549
     H   40   2.781312   3.857001   3.076174   8.278099   7.522544   6.625959
     H   41   2.861882   3.975231   3.141417   9.173432   8.543666   7.439111
     H   42   2.080581   2.577923   0.924573   5.734285   5.162471   3.973584
0
                  H 25       H 26       H 27       H 28       H 29       H 30
 ------------------------------------------------------------------------------
     H   25   0.000000
     H   26   1.775257   0.000000
     H   27   1.774710   1.756709   0.000000
     H   28   3.033582   3.633640   2.403056   0.000000
     H   29   2.613106   3.768628   3.101644   1.765962   0.000000
     H   30   4.553591   4.935149   4.720683   3.058478   2.572819   0.000000
     H   31   4.772388   4.832905   4.262586   2.455286   3.080561   1.759228
     H   32   6.266180   6.732007   5.534182   3.262648   4.204020   3.807053
     H   33   7.743417   8.619660   7.365524   5.019184   5.358439   5.195778
     H   34   5.113089   6.147183   5.899913   4.273927   2.884798   2.467321
     H   35   8.557588   9.916816   9.204890   7.225172   6.195972   6.205727
     H   36   8.560526   9.778483   8.737530   6.498181   6.057626   6.030743
     H   37   8.298069   9.586086   9.310435   7.670013   6.241126   6.025041
     H   38   7.046741   8.187426   8.137663   6.695236   5.159416   4.767497
     H   39   7.256519   8.830021   8.389532   7.061168   5.566264   6.408573
     H   40   8.226218   9.530736   9.625337   8.570354   6.871129   7.053283
     H   41   8.540694  10.046659   9.940245   8.923828   7.262885   7.940542
     H   42   4.706303   6.247115   5.944724   4.926258   3.251259   4.535564
1
0
                  H 31       H 32       H 33       H 34       H 35       H 36
 ------------------------------------------------------------------------------
     H   31   0.000000
     H   32   2.724391   0.000000
     H   33   4.805840   2.497216   0.000000
     H   34   4.004249   4.989619   5.264057   0.000000
     H   35   7.193410   6.512349   4.930445   4.233691   0.000000
     H   36   6.426684   4.910564   2.787374   4.885622   2.429339   0.000000
     H   37   7.476320   7.690175   6.757533   3.683154   2.491682   4.726093
     H   38   6.395645   7.187735   6.846078   2.476347   3.691170   5.446802
     H   39   7.688274   7.719247   6.820836   4.026089   3.051208   4.933754
     H   40   8.696996   9.472256   8.950268   4.714707   4.924028   7.141172
     H   41   9.440732   9.856786   9.073117   5.512640   4.837391   7.058448
     H   42   5.804879   6.451282   6.420273   2.565378   4.506612   5.584676
0
                  H 37       H 38       H 39       H 40       H 41       H 42
 ------------------------------------------------------------------------------
     H   37   0.000000
     H   38   1.754606   0.000000
     H   39   2.516278   3.076767   0.000000
     H   40   2.666701   2.550768   3.002644   0.000000
     H   41   3.248327   3.717257   2.344566   1.764070   0.000000
     H   42   3.890431   3.117318   2.598538   3.948564   4.044334   0.000000
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