[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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