Subject: The "ModRedundant" keyword in Gaussian-98

From: Pinchas Aped <[email-masked]>
Date: Thu, 8 Feb 2001 09:50:16 +0200 (IST)

Dear netters:

Dear Sir:

     We have run into a problem running Gaussian 98 (A7): When we try to
use the keyword "Geom=ModRedundant" to alter the initial geometry, the
resulted "corrected" geometry does not match the required one (as can be
seen in the Distance matrix). The same step was executed correctly by
Gaussian 94 (we still keep this version for comparison!).

     We have tried to ask the Gaussian people, but got no response.

     Attached are the g94 and g98 input and output files.

     Thank you in advance

     Pinchas Aped

------------------------ Gaussian98 input file ------------------------
%mem=6000000
#P am1 Geom=ModRedundant guess=only 

   mogi + oh + methyl M4

 0 9
  fe1              1.770696   -0.620872    0.034366
  fe2             -0.556373    1.046257    0.383542
   o3              1.036088    0.935867    1.095772
   o4             -0.203059   -0.487160   -0.875498
   o5              2.159733    0.832370   -1.423820
   o6              0.265168    2.170412   -1.226610
   o7              0.719070   -1.789751    1.420686
   o8             -1.229301   -0.539630    1.674985
   c9              1.430701    1.868050   -1.720501
  h10              1.843240    2.561341   -2.476997
  c11             -0.417949   -1.512791    1.988735
  h12             -0.730527   -2.172832    2.818607
  n13              3.518309   -0.929948    0.678147
  h14              3.728644   -1.536850    1.477530
  h15              4.335516   -0.371291    0.409795
  n16             -1.148296    2.454376    1.526298
  h17             -0.506937    3.261454    1.546103
  h18             -1.326524    2.135130    2.490934
  o19              1.844883   -2.046665   -1.547295
  h20              1.220885   -1.783718   -2.257218
  h21              2.690935   -2.415288   -1.870971
  o22             -2.365603    1.086648   -0.850145
  h23             -2.065430    0.894447   -1.765209
  h24             -2.869804    1.926948   -0.789241
  h25             -0.794025   -1.256447   -0.708370
  c26             -3.852707   -1.857677    0.019899
  h27             -3.414307   -0.857891   -0.004004
  h28             -4.033471   -2.483570    0.897901
  f29             -4.686163   -2.163435   -1.078088

 19 13  3.0000  F
 22 16  3.0000  F
 26  4  5.0000  F
 29 22  5.0000  F
  4  1  2.1775  F
  4  2  2.0153  F
 25  4  0.9844  F
 27 26  1.0919  F
 28 26  1.0933  F
 29 26  1.4120  F

------------------- (part of) Gaussian 98 output file -----------------

...

 **********************************************
 Gaussian 98:  IBM-RS6000-G98RevA.7 11-Apr-1999
                  10-Jan-2001 
 **********************************************
 %mem=6000000
 -----------------------------------
 #P am1 Geom=ModRedundant guess=only
 -----------------------------------
 1/18=150,38=1/1;
 2/17=6,18=5/2;
 3/5=2,11=9,12=1,25=1,30=1/1;
 4/5=3,11=1,35=1/1;
 6/7=3/1;
 99/5=2/99;
 Leave Link    1 at Wed Jan 10 20:16:04 2001, MaxMem=    6000000 cpu:        .2
 (Enter /usr/spool/scr/aped/g98_A7_install/g98/l101.exe)
 ---------------------
 mogi + oh + methyl M4
 ---------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 9
 fe1                   1.7707   -0.62087   0.03437 
 fe2                  -0.55637   1.04626   0.38354 
 o3                    1.03609   0.93587   1.09577 
 o4                   -0.20306  -0.48716  -0.8755 
 o5                    2.15973   0.83237  -1.42382 
 o6                    0.26517   2.17041  -1.22661 
 o7                    0.71907  -1.78975   1.42069 
 o8                   -1.2293   -0.53963   1.67499 
 c9                    1.4307    1.86805  -1.7205 
 h10                   1.84324   2.56134  -2.477 
 c11                  -0.41795  -1.51279   1.98874 
 h12                  -0.73053  -2.17283   2.81861 
 n13                   3.51831  -0.92995   0.67815 
 h14                   3.72864  -1.53685   1.47753 
 h15                   4.33552  -0.37129   0.40979 
 n16                  -1.1483    2.45438   1.5263 
 h17                  -0.50694   3.26145   1.5461 
 h18                  -1.32652   2.13513   2.49093 
 o19                   1.84488  -2.04666  -1.5473 
 h20                   1.22088  -1.78372  -2.25722 
 h21                   2.69094  -2.41529  -1.87097 
 o22                  -2.3656    1.08665  -0.85015 
 h23                  -2.06543   0.89445  -1.76521 
 h24                  -2.8698    1.92695  -0.78924 
 h25                  -0.79403  -1.25645  -0.70837 
 c26                  -3.85271  -1.85768   0.0199 
 h27                  -3.41431  -0.85789  -0.004 
 h28                  -4.03347  -2.48357   0.8979 
 f29                  -4.68616  -2.16344  -1.07809 
 The following ModRedundant input section has been read:
 B   13   19 3.0000 F                                                          
 B   16   22 3.0000 F                                                          
 B    4   26 5.0000 F                                                          
 B   22   29 5.0000 F                                                          
 B    1    4 2.1775 F                                                          
 B    2    4 2.0153 F                                                          
 B    4   25 .98440 F                                                          
 B   26   27 1.0919 F                                                          
 B   26   28 1.0933 F                                                          
 B   26   29 1.4120 F                                                          
 Iteration  1 RMS(Cart)=   .06157751 RMS(Int)=   .20997641
 Iteration  2 RMS(Cart)=   .08056221 RMS(Int)=   .18596981
 Iteration  3 RMS(Cart)=   .10116863 RMS(Int)=   .16599971
 Iteration  4 RMS(Cart)=   .02333073 RMS(Int)=   .16415597
 Iteration  5 RMS(Cart)=   .01049428 RMS(Int)=   .16351555
 Iteration  6 RMS(Cart)=   .00691695 RMS(Int)=   .16314443
 Iteration  7 RMS(Cart)=   .00515480 RMS(Int)=   .16289177
 Iteration  8 RMS(Cart)=   .00410943 RMS(Int)=   .16270408
 Iteration  9 RMS(Cart)=   .00342326 RMS(Int)=   .16255661
 Iteration 10 RMS(Cart)=   .00294288 RMS(Int)=   .16243603
 Iteration 11 RMS(Cart)=   .00259126 RMS(Int)=   .16233446
 Iteration 12 RMS(Cart)=   .00232549 RMS(Int)=   .16224687
 Iteration 13 RMS(Cart)=   .00211980 RMS(Int)=   .16216990
 Iteration 14 RMS(Cart)=   .00195781 RMS(Int)=   .16210117
 Iteration 15 RMS(Cart)=   .00182864 RMS(Int)=   .16203899
 Iteration 16 RMS(Cart)=   .00172479 RMS(Int)=   .16198208
 Iteration 17 RMS(Cart)=   .00164094 RMS(Int)=   .16192948
 Iteration 18 RMS(Cart)=   .00157324 RMS(Int)=   .16188044
 Iteration 19 RMS(Cart)=   .00151883 RMS(Int)=   .16183435
 Iteration 20 RMS(Cart)=   .00147553 RMS(Int)=   .16179073
 Iteration 21 RMS(Cart)=   .00144170 RMS(Int)=   .16174920
 Iteration 22 RMS(Cart)=   .00141605 RMS(Int)=   .16170944
 Iteration 23 RMS(Cart)=   .00139758 RMS(Int)=   .16167117
 Iteration 24 RMS(Cart)=   .00138548 RMS(Int)=   .16163418
 Iteration 25 RMS(Cart)=   .00137909 RMS(Int)=   .16159827
 Iteration 26 RMS(Cart)=   .00137789 RMS(Int)=   .16156328
 Iteration 27 RMS(Cart)=   .00138142 RMS(Int)=   .16152907
 Iteration 28 RMS(Cart)=   .00138928 RMS(Int)=   .16149554
 Iteration 29 RMS(Cart)=   .00140112 RMS(Int)=   .16146257
 Iteration 30 RMS(Cart)=   .00141660 RMS(Int)=   .16143010
 Iteration 31 RMS(Cart)=   .00143534 RMS(Int)=   .16139805
 Iteration 32 RMS(Cart)=   .00145697 RMS(Int)=   .16136637
 Iteration 33 RMS(Cart)=   .00148105 RMS(Int)=   .16133503
 Iteration 34 RMS(Cart)=   .00150707 RMS(Int)=   .16130400
 Iteration 35 RMS(Cart)=   .00153443 RMS(Int)=   .16127326
 Iteration 36 RMS(Cart)=   .00156238 RMS(Int)=   .16124283
 Iteration 37 RMS(Cart)=   .00159008 RMS(Int)=   .16121271
 Iteration 38 RMS(Cart)=   .00161648 RMS(Int)=   .16118294
 Iteration 39 RMS(Cart)=   .00164039 RMS(Int)=   .16115356
 Iteration 40 RMS(Cart)=   .00166044 RMS(Int)=   .16112462
 Iteration 41 RMS(Cart)=   .00167512 RMS(Int)=   .16109620
 Iteration 42 RMS(Cart)=   .00168282 RMS(Int)=   .16106837
 Iteration 43 RMS(Cart)=   .00168191 RMS(Int)=   .16104123
 Iteration 44 RMS(Cart)=   .00167084 RMS(Int)=   .16101488
 Iteration 45 RMS(Cart)=   .00164828 RMS(Int)=   .16098941
 Iteration 46 RMS(Cart)=   .00161329 RMS(Int)=   .16096493
 Iteration 47 RMS(Cart)=   .00156546 RMS(Int)=   .16094155
 Iteration 48 RMS(Cart)=   .00150497 RMS(Int)=   .16091935
 Iteration 49 RMS(Cart)=   .00143276 RMS(Int)=   .16089842
 Iteration 50 RMS(Cart)=   .00135037 RMS(Int)=   .16087884
 Iteration 51 RMS(Cart)=   .00125992 RMS(Int)=   .16086064
 Iteration 52 RMS(Cart)=   .00116391 RMS(Int)=   .16084387
 Iteration 53 RMS(Cart)=   .00106497 RMS(Int)=   .16082852
 Iteration 54 RMS(Cart)=   .00096568 RMS(Int)=   .16081459
 Iteration 55 RMS(Cart)=   .00086832 RMS(Int)=   .16080202
 Iteration 56 RMS(Cart)=   .00077482 RMS(Int)=   .16079076
 Iteration 57 RMS(Cart)=   .00068663 RMS(Int)=   .16078075
 Iteration 58 RMS(Cart)=   .00060476 RMS(Int)=   .16077189
 Iteration 59 RMS(Cart)=   .00052979 RMS(Int)=   .16076409
 Iteration 60 RMS(Cart)=   .00046192 RMS(Int)=   .16075727
 Iteration 61 RMS(Cart)=   .00040112 RMS(Int)=   .16075132
 Iteration 62 RMS(Cart)=   .00034708 RMS(Int)=   .16074615
 Iteration 63 RMS(Cart)=   .00029942 RMS(Int)=   .16074167
 Iteration 64 RMS(Cart)=   .00025764 RMS(Int)=   .16073781
 Iteration 65 RMS(Cart)=   .00022120 RMS(Int)=   .16073449
 Iteration 66 RMS(Cart)=   .00018956 RMS(Int)=   .16073163
 Iteration 67 RMS(Cart)=   .00016218 RMS(Int)=   .16072918
 Iteration 68 RMS(Cart)=   .00013857 RMS(Int)=   .16072708
 Iteration 69 RMS(Cart)=   .00011826 RMS(Int)=   .16072529
 Iteration 70 RMS(Cart)=   .00010083 RMS(Int)=   .16072376
 Iteration 71 RMS(Cart)=   .00008589 RMS(Int)=   .16072246
 Iteration 72 RMS(Cart)=   .00007312 RMS(Int)=   .16072134
 Iteration 73 RMS(Cart)=   .00006221 RMS(Int)=   .16072040
 Iteration 74 RMS(Cart)=   .00005290 RMS(Int)=   .16071959
 Iteration 75 RMS(Cart)=   .00004496 RMS(Int)=   .16071890
 Iteration 76 RMS(Cart)=   .00003820 RMS(Int)=   .16071832
 Iteration 77 RMS(Cart)=   .00003245 RMS(Int)=   .16071783
 Iteration 78 RMS(Cart)=   .00002755 RMS(Int)=   .16071741
 Iteration 79 RMS(Cart)=   .00002339 RMS(Int)=   .16071705
 Iteration 80 RMS(Cart)=   .00001986 RMS(Int)=   .16071674
 Iteration 81 RMS(Cart)=   .00001685 RMS(Int)=   .16071649
 Iteration 82 RMS(Cart)=   .00001430 RMS(Int)=   .16071627
 Iteration 83 RMS(Cart)=   .00001209 RMS(Int)=   .16071608
 Iteration 84 RMS(Cart)=   .00001027 RMS(Int)=   .16071593
 Iteration 85 RMS(Cart)=   .00000872 RMS(Int)=   .16071579
 Iteration 86 RMS(Cart)=   .00000740 RMS(Int)=   .16071568
 Iteration 87 RMS(Cart)=   .00000628 RMS(Int)=   .16071558
 Iteration 88 RMS(Cart)=   .00000533 RMS(Int)=   .16071550
 Iteration 89 RMS(Cart)=   .00000453 RMS(Int)=   .16071543
 Iteration 90 RMS(Cart)=   .00000384 RMS(Int)=   .16071537
 Iteration 91 RMS(Cart)=   .00000326 RMS(Int)=   .16071532
 Iteration 92 RMS(Cart)=   .00000276 RMS(Int)=   .16071528
 Iteration 93 RMS(Cart)=   .00000234 RMS(Int)=   .16071525
 Iteration 94 RMS(Cart)=   .00000199 RMS(Int)=   .16071522
 Iteration 95 RMS(Cart)=   .00000169 RMS(Int)=   .16071519
 Iteration 96 RMS(Cart)=   .00000143 RMS(Int)=   .16071517
 Iteration 97 RMS(Cart)=   .00000121 RMS(Int)=   .16071515
 Iteration 98 RMS(Cart)=   .00000103 RMS(Int)=   .16071513
 Iteration 99 RMS(Cart)=   .00000087 RMS(Int)=   .16071512
 Iteration  1 RMS(Cart)=   .16300992 RMS(Int)=   .15822705
 Iteration  2 RMS(Cart)=   .02939467 RMS(Int)=   .15442821
 Iteration  3 RMS(Cart)=   .05018470 RMS(Int)=   .14769850
 Iteration  4 RMS(Cart)=   .04621838 RMS(Int)=   .14193827
 Iteration  5 RMS(Cart)=   .01293898 RMS(Int)=   .14066646
 Iteration  6 RMS(Cart)=   .00383491 RMS(Int)=   .14032527
 Iteration  7 RMS(Cart)=   .00141483 RMS(Int)=   .14020347
 Iteration  8 RMS(Cart)=   .00056004 RMS(Int)=   .14015586
 Iteration  9 RMS(Cart)=   .00022761 RMS(Int)=   .14013661
 Iteration 10 RMS(Cart)=   .00009358 RMS(Int)=   .14012871
 Iteration 11 RMS(Cart)=   .00003849 RMS(Int)=   .14012546
 Iteration 12 RMS(Cart)=   .00001604 RMS(Int)=   .14012411
 Iteration 13 RMS(Cart)=   .00000661 RMS(Int)=   .14012355
 Iteration 14 RMS(Cart)=   .00000273 RMS(Int)=   .14012332
 Iteration 15 RMS(Cart)=   .00000113 RMS(Int)=   .14012323
 Iteration 16 RMS(Cart)=   .00000047 RMS(Int)=   .14012319
 Fast transformation storage of   1 MWords has been initialized.
 Leave Link  101 at Wed Jan 10 20:16:04 2001, MaxMem=    6000000 cpu:        .6
 (Enter /usr/spool/scr/aped/g98_A7_install/g98/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         26             0        1.852141    -.622517     .010062
    2         26             0        -.580787     .896374     .321787
    3          8             0         .974568     .826330    1.117956
    4          8             0        -.073910    -.536562   -1.003223
    5          8             0        2.240646     .936925   -1.335676
    6          8             0         .265607    2.159822   -1.169786
    7          8             0         .791088   -1.928891    1.262499
    8          8             0       -1.235947    -.799996    1.477014
    9          6             0        1.472478    1.949882   -1.612586
   10          1             0        1.887546    2.709529   -2.302096
   11          6             0        -.390005   -1.747284    1.779483
   12          1             0        -.711237   -2.473018    2.549932
   13          7             0        3.577236    -.879086     .734426
   14          1             0        3.776517   -1.522616    1.507782
   15          1             0        4.376561    -.262640     .547017
   16          7             0       -1.313140    2.199451    1.509691
   17          1             0        -.719303    3.037077    1.614291
   18          1             0       -1.526841    1.812498    2.442430
   19          8             0        2.092762   -1.943470   -1.646891
   20          1             0        1.494998   -1.670380   -2.375503
   21          1             0        2.975199   -2.246791   -1.942320
   22          8             0       -2.319840     .917741   -1.010590
   23          1             0       -1.959189     .798109   -1.917095
   24          1             0       -2.872676    1.725670    -.929307
   25          1             0        -.629987   -1.344772    -.916259
   26          6             0       -4.158119   -1.351129     .393397
   27          1             0       -3.305384   -1.128839    -.342645
   28          1             0       -4.755406    -.597674    1.110231
   29          9             0       -4.862184   -2.566259    -.004687
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Fe    .000000
     2  Fe   2.885020    .000000
     3  O    2.024035   1.748692    .000000
     4  O    2.178028   2.016403   2.730601    .000000
     5  O    2.096141   3.272509   2.763240   2.763849    .000000
     6  O    3.413289   2.130135   2.741275   2.722774   2.328900
     7  O    2.097867   3.278583   2.765105   2.796480   4.130937
     8  O    3.423409   2.154403   2.767713   2.751599   4.797376
     9  C    3.065023   3.011242   2.994352   2.990827   1.301093
    10  H    4.055843   4.032984   4.009578   4.008926   2.049578
    11  C    3.069718   3.024930   2.987167   3.051100   4.881549
    12  H    4.055391   4.041590   3.972177   4.096456   5.953089
    13  N    1.888514   4.540010   3.135190   4.058031   3.060996
    14  H    2.599339   5.122909   3.677013   4.701408   4.061219
    15  H    2.605864   5.096012   3.617372   4.720696   3.089599
    16  N    4.497932   1.909311   2.696762   3.916145   4.724350
    17  H    4.751684   2.504469   2.828949   4.476473   4.676991
    18  H    4.823198   2.496284   2.997301   4.416064   5.406910
    19  O    2.132677   4.369013   4.070200   2.662361   2.900932
    20  H    2.629922   4.262919   4.325351   2.372798   2.904354
    21  H    2.776927   5.258394   4.776179   3.619925   3.323197
    22  O    4.562844   2.190888   3.923288   2.675678   4.572098
    23  H    4.500928   2.631015   4.221287   2.484107   4.242161
    24  H    5.359131   2.739657   4.449875   3.599478   5.189732
    25  H    2.746031   2.560843   3.380283    .984880   3.690879
    26  C    6.066386   4.225364   5.622348   4.392587   7.012067
    27  H    5.194307   3.459246   4.926868   3.351056   6.000995
    28  H    6.698556   4.503472   5.904274   5.136810   7.568500
    29  F    6.990029   5.516046   6.843805   5.295687   8.030817
                    6          7          8          9         10
     6  O     .000000
     7  O    4.786410    .000000
     8  O    4.245083   2.330084    .000000
     9  C    1.302568   4.875992   4.943989    .000000
    10  H    2.053044   5.951765   6.029481   1.106692    .000000
    11  C    4.938977   1.302011   1.305550   5.352010   6.458305
    12  H    6.021107   2.051959   2.055596   6.454240   7.560068
    13  N    4.881380   3.023834   4.870772   4.235745   4.995366
    14  H    5.749452   3.022914   5.064377   5.206105   5.999536
    15  H    5.071062   4.017950   5.714358   4.241796   4.811074
    16  N    3.110243   4.640268   3.000618   4.191726   5.003427
    17  H    3.080700   5.202488   3.874132   4.049523   4.716040
    18  H    4.047421   4.556647   2.800317   5.045587   5.913817
    19  O    4.516982   3.187338   4.706019   3.942603   4.703383
    20  H    4.199476   3.714483   4.801824   3.699844   4.398078
    21  H    5.230386   3.891307   5.614162   4.469783   5.086998
    22  O    2.872741   4.790420   3.211482   3.976102   4.751903
    23  H    2.713383   5.011025   3.820601   3.632581   4.312670
    24  H    3.177285   5.619875   3.853343   4.404260   5.050964
    25  H    3.626092   2.666015   2.528186   3.969884   4.969495
    26  C    5.860006   5.058042   3.164974   6.828196   7.765609
    27  H    4.924574   4.471873   2.775223   5.824022   6.748262
    28  H    6.165454   5.706042   3.544299   7.258809   8.167641
    29  F    7.070186   5.828506   4.297059   7.944105   8.869660
                   11         12         13         14         15
    11  C     .000000
    12  H    1.106106    .000000
    13  N    4.193437   4.922162    .000000
    14  H    4.181411   4.704176   1.025632    .000000
    15  H    5.142304   5.897721   1.026668   1.694302    .000000
    16  N    4.062227   4.824557   5.830455   6.305426   6.273860
    17  H    4.798525   5.588974   5.879689   6.404259   6.164011
    18  H    3.795254   4.363762   6.017766   6.334206   6.538268
    19  O    4.235877   5.075052   3.001208   3.600571   3.585270
    20  H    4.563229   5.456337   3.825379   4.506336   4.338924
    21  H    5.042412   5.815610   3.065622   3.615210   3.478142
    22  O    4.314062   5.173216   6.406963   7.033001   6.975759
    23  H    4.754582   5.675560   6.363612   7.072048   6.880317
    24  H    5.055948   5.865654   7.152211   7.791183   7.660570
    25  H    2.736171   3.646096   4.543386   5.032383   5.327073
    26  C    4.034458   4.217852   7.757244   8.014344   8.605182
    27  H    3.658597   4.111376   6.970862   7.330243   7.781650
    28  H    4.563576   4.684544   8.345858   8.591116   9.155450
    29  F    4.884093   4.874949   8.638093   8.831982   9.537580
                   16         17         18         19         20
    16  N     .000000
    17  H    1.032086    .000000
    18  H    1.032184   1.684496    .000000
    19  O    6.223181   6.583986   6.628075    .000000
    20  H    6.160841   6.556046   6.668916    .981211    .000000
    21  H    7.076391   7.363294   7.481460    .978763   1.646479
    22  O    3.001340   3.734074   3.654147   5.297401   4.807738
    23  H    3.758192   4.361306   4.496818   4.899752   4.270244
    24  H    2.933485   3.581438   3.631449   6.215552   5.718497
    25  H    4.348960   5.060856   4.696116   2.881948   2.598264
    26  C    4.684724   5.707223   4.596814   6.602057   6.302893
    27  H    4.298569   5.279419   4.423949   5.612901   5.241130
    28  H    4.453389   5.454871   4.243503   7.504018   7.236614
    29  F    6.131969   7.154154   6.023820   7.173281   6.843765
                   21         22         23         24         25
    21  H     .000000
    22  O    6.238575    .000000
    23  H    5.798296    .982920    .000000
    24  H    7.141728    .982336   1.634183    .000000
    25  H    3.855361   2.825503   2.713004   3.802294    .000000
    26  C    7.559233   3.240096   3.846153   3.587283   3.763370
    27  H    6.576816   2.367686   2.829181   2.946121   2.744706
    28  H    8.473482   3.567400   4.351062   3.619711   4.656597
    29  F    8.079669   4.428725   4.837732   4.820136   4.498275
                   26         27         28         29
    26  C     .000000
    27  H    1.148184    .000000
    28  H    1.199290   2.120270    .000000
    29  F    1.459698   2.145697   2.264899    .000000

...

                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         26             0       -1.735737    -.737997    -.026121
    2         26             0         .535607     .994753    -.428503
    3          8             0        -.889577     .549533   -1.338751
    4          8             0         .025748    -.181657    1.127769
    5          8             0       -2.459853    1.003144     .889244
    6          8             0        -.625885    2.418344     .649364
    7          8             0        -.388106   -2.123821    -.841247
    8          8             0        1.513580    -.802874   -1.101972
    9          6             0       -1.848637    2.145772    1.006109
   10          1             0       -2.428296    2.970657    1.462537
   11          6             0         .821709   -1.897790   -1.266087
   12          1             0        1.315358   -2.719544   -1.817904
   13          7             0       -3.316871   -1.371551    -.841663
   14          1             0       -3.345051   -2.184471   -1.466394
   15          1             0       -4.196240    -.842921    -.877851
   16          7             0        1.264695    2.104715   -1.800320
   17          1             0         .600531    2.813636   -2.148914
   18          1             0        1.635655    1.562273   -2.596278
   19          8             0       -2.037308   -1.700142    1.853146
   20          1             0       -1.569964   -1.201614    2.557301
   21          1             0       -2.911339   -2.050467    2.120203
   22          8             0        2.079514    1.530614    1.030673
   23          1             0        1.622576    1.557247    1.900518
   24          1             0        2.546173    2.370220     .825067
   25          1             0         .673652    -.907562    1.280314
   26          6             0        4.318167    -.714306     .362102
   27          1             0        3.360095    -.458863     .941042
   28          1             0        4.914902    -.055405    -.442916
   29          9             0        5.095358   -1.712017    1.090982
 ---------------------------------------------------------------------
...

------------------------ Gaussian94 input file ------------------------

Just replace the "root card" by -

#P am1 opt=(AddRedundant,maxcyc=1)

------------------- (part of) Gaussian 94 output file -----------------
...
  
 **********************************************
 Gaussian 94:  IBM-RS6000-G94RevC.2  5-Aug-1995
                  11-Jan-1901
 **********************************************
 %mem=6000000
 ----------------------------------
 #P am1 opt=(AddRedundant,maxcyc=1)
 ----------------------------------
 1/6=1,14=-1,18=120,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5/2;
 3/5=2,11=9,12=1,25=1,30=1/1;
 4/5=3,11=1,20=5,22=1,24=1,35=1/1,2;
 6/7=2,8=2,9=2,10=2/1;
 7//16;
 1/6=1,14=-1/3(1);
 99//99;
 2/9=110/2;
 3/5=2,11=9,12=1,25=1,30=1/1;
 4/5=5,11=1,16=2,20=5,22=1,24=1,35=1/1,2;
 7//16;
 1/6=1,14=-1/3(-4);
 6/7=2,8=2,9=2,10=2/1;
 99//99;
 Leave Link    1 at Thu Jan 11 16:44:33 2001, MaxMem=    6000000 cpu:        .1
 (Enter /private/chem/g94c/l101.exe)
 ---------------------
 mogi + oh + methyl M4
 ---------------------
 Symbolic Z-matrix:
    Charge = 0 Multiplicity = 9
 fe1   1.7707    -0.62087  0.03437 
 fe2   -0.55637  1.04626   0.38354 
 o3    1.03609   0.93587   1.09577 
 o4    -0.20306  -0.48716  -0.8755 
 o5    2.15973   0.83237   -1.42382 
 o6    0.26517   2.17041   -1.22661 
 o7    0.71907   -1.78975  1.42069 
 o8    -1.2293   -0.53963  1.67499 
 c9    1.4307    1.86805   -1.7205 
 h10   1.84324   2.56134   -2.477 
 c11   -0.41795  -1.51279  1.98874 
 h12   -0.73053  -2.17283  2.81861 
 n13   3.51831   -0.92995  0.67815 
 h14   3.72864   -1.53685  1.47753 
 h15   4.33552   -0.37129  0.40979 
 n16   -1.1483   2.45438   1.5263 
 h17   -0.50694  3.26145   1.5461 
 h18   -1.32652  2.13513   2.49093 
 o19   1.84488   -2.04666  -1.5473 
 h20   1.22088   -1.78372  -2.25722 
 h21   2.69094   -2.41529  -1.87097 
 o22   -2.3656   1.08665   -0.85015 
 h23   -2.06543  0.89445   -1.76521 
 h24   -2.8698   1.92695   -0.78924 
 h25   -0.79403  -1.25645  -0.70837 
 c26   -3.85271  -1.85768  0.0199 
 h27   -3.41431  -0.85789  -0.004 
 h28   -4.03347  -2.48357  0.8979 
 f29   -4.68616  -2.16344  -1.07809 
 Adding R(   19,   13)
 Coordinate has been modified. New value =    3.0000
 Adding R(   22,   16)
 Coordinate has been modified. New value =    3.0000
 Adding R(   26,    4)
 Coordinate has been modified. New value =    5.0000
 Adding R(   29,   22)
 Coordinate has been modified. New value =    5.0000
 Adding R(    4,    1)
 Coordinate has been modified. New value =    2.1775
 Adding R(    4,    2)
 Coordinate has been modified. New value =    2.0153
 Adding R(   25,    4)
 Coordinate has been modified. New value =     .9844
 Adding R(   27,   26)
 Coordinate has been modified. New value =    1.0919
 Adding R(   28,   26)
 Coordinate has been modified. New value =    1.0933
 Adding R(   29,   26)
 Coordinate has been modified. New value =    1.4120
 Iteration  1 RMS(Cart)=   .22729320 RMS(Int)=   .10767731
 Iteration  2 RMS(Cart)=   .05558828 RMS(Int)=   .26808782
 Iteration  3 RMS(Cart)=   .08661520 RMS(Int)=   .30190727
 Iteration  4 RMS(Cart)=   .15574557 RMS(Int)=   .38740670
 Iteration  5 RMS(Cart)=   .14628695 RMS(Int)=   .37257260
 Iteration  6 RMS(Cart)=   .27458364 RMS(Int)=   .44915492
 Iteration  7 RMS(Cart)=  1.04083293 RMS(Int)=   .96625468
 Iteration  8 RMS(Cart)=  1.21539002 RMS(Int)=  1.46983193
 Iteration  9 RMS(Cart)=  1.73996847 RMS(Int)=  3.03220159
 Iteration 10 RMS(Cart)=  3.29876934 RMS(Int)=  6.24819307
 Iteration 11 RMS(Cart)=  6.42743713 RMS(Int)= 12.77677873
 Iteration 12 RMS(Cart)= 13.09876228 RMS(Int)= 26.42467732
 Iteration 13 RMS(Cart)= 26.53815050 RMS(Int)= 54.19278502
 Iteration 14 RMS(Cart)= 54.30002557 RMS(Int)=111.04085290
 Iteration 15 RMS(Cart)=112.19968983 RMS(Int)=228.04363931
 Iteration 16 RMS(Cart)=232.60717396 RMS(Int)=468.50477797
 Iteration 17 RMS(Cart)=482.51850875 RMS(Int)=962.37800598
 Iteration 18 RMS(Cart)=************ RMS(Int)=************
 Iteration 19 RMS(Cart)=************ RMS(Int)=************
 Iteration 20 RMS(Cart)=************ RMS(Int)=************
 Iteration 21 RMS(Cart)=************ RMS(Int)=************
 Iteration 22 RMS(Cart)=************ RMS(Int)=************
 Iteration 23 RMS(Cart)=************ RMS(Int)=************
 Iteration 24 RMS(Cart)=************ RMS(Int)=************
 Iteration 25 RMS(Cart)=************ RMS(Int)=************
 Iteration 26 RMS(Cart)=************ RMS(Int)=************
 Iteration 27 RMS(Cart)=************ RMS(Int)=************
 Iteration 28 RMS(Cart)=************ RMS(Int)=************
 Iteration 29 RMS(Cart)=************ RMS(Int)=************
 Iteration 30 RMS(Cart)=************ RMS(Int)=************
 Iteration 31 RMS(Cart)=************ RMS(Int)=************
 Iteration 32 RMS(Cart)=************ RMS(Int)=************
 Iteration 33 RMS(Cart)=************ RMS(Int)=************
 Iteration 34 RMS(Cart)=************ RMS(Int)=************
 Iteration 35 RMS(Cart)=************ RMS(Int)=************
 Iteration 36 RMS(Cart)=************ RMS(Int)=************
 Iteration 37 RMS(Cart)=************ RMS(Int)=************
 Iteration 38 RMS(Cart)=************ RMS(Int)=************
 Iteration 39 RMS(Cart)=************ RMS(Int)=************
 Iteration 40 RMS(Cart)=************ RMS(Int)=************
 Iteration 41 RMS(Cart)=************ RMS(Int)=************
 Iteration 42 RMS(Cart)=************ RMS(Int)=************
 Iteration 43 RMS(Cart)=************ RMS(Int)=************
 Iteration 44 RMS(Cart)=************ RMS(Int)=************
 Iteration 45 RMS(Cart)=************ RMS(Int)=************
 Iteration 46 RMS(Cart)=************ RMS(Int)=************
 Iteration 47 RMS(Cart)=************ RMS(Int)=************
 Iteration 48 RMS(Cart)=************ RMS(Int)=************
 Iteration 49 RMS(Cart)=************ RMS(Int)=************
 Iteration 50 RMS(Cart)=************ RMS(Int)=************
 Iteration 51 RMS(Cart)=************ RMS(Int)=************
 Iteration 52 RMS(Cart)=************ RMS(Int)=************
 Iteration 53 RMS(Cart)=************ RMS(Int)=************
 Iteration 54 RMS(Cart)=************ RMS(Int)=************
 Iteration 55 RMS(Cart)=************ RMS(Int)=************
 Iteration 56 RMS(Cart)=************ RMS(Int)=************
 Iteration 57 RMS(Cart)=************ RMS(Int)=************
 Iteration 58 RMS(Cart)=************ RMS(Int)=************
 Iteration 59 RMS(Cart)=************ RMS(Int)=************
 Iteration 60 RMS(Cart)=************ RMS(Int)=************
 Iteration 61 RMS(Cart)=************ RMS(Int)=************
 Iteration 62 RMS(Cart)=************ RMS(Int)=************
 Iteration 63 RMS(Cart)=************ RMS(Int)=************
 Iteration 64 RMS(Cart)=************ RMS(Int)=************
 Iteration 65 RMS(Cart)=************ RMS(Int)=************
 Iteration 66 RMS(Cart)=************ RMS(Int)=************
 Iteration 67 RMS(Cart)=************ RMS(Int)=************
 Iteration 68 RMS(Cart)=************ RMS(Int)=************
 Iteration 69 RMS(Cart)=************ RMS(Int)=************
 Iteration 70 RMS(Cart)=************ RMS(Int)=************
 Iteration 71 RMS(Cart)=************ RMS(Int)=************
 Iteration 72 RMS(Cart)=************ RMS(Int)=************
 Iteration 73 RMS(Cart)=************ RMS(Int)=************
 Iteration 74 RMS(Cart)=************ RMS(Int)=************
 Iteration 75 RMS(Cart)=************ RMS(Int)=************
 Iteration 76 RMS(Cart)=************ RMS(Int)=************
 Iteration 77 RMS(Cart)=************ RMS(Int)=************
 Iteration 78 RMS(Cart)=************ RMS(Int)=************
 Iteration 79 RMS(Cart)=************ RMS(Int)=************
 Iteration 80 RMS(Cart)=************ RMS(Int)=************
 Iteration 81 RMS(Cart)=************ RMS(Int)=************
 Iteration 82 RMS(Cart)=************ RMS(Int)=************
 Iteration 83 RMS(Cart)=************ RMS(Int)=************
 Iteration 84 RMS(Cart)=************ RMS(Int)=************
 Iteration 85 RMS(Cart)=************ RMS(Int)=************
 Iteration 86 RMS(Cart)=************ RMS(Int)=************
 Iteration 87 RMS(Cart)=************ RMS(Int)=************
 Iteration 88 RMS(Cart)=************ RMS(Int)=************
 Iteration 89 RMS(Cart)=************ RMS(Int)=************
 Iteration 90 RMS(Cart)=************ RMS(Int)=************
 Iteration 91 RMS(Cart)=************ RMS(Int)=************
 Iteration 92 RMS(Cart)=************ RMS(Int)=************
 Iteration 93 RMS(Cart)=************ RMS(Int)=************
 Iteration 94 RMS(Cart)=************ RMS(Int)=************
 Iteration 95 RMS(Cart)=************ RMS(Int)=************
 Iteration 96 RMS(Cart)=************ RMS(Int)=************
 Iteration 97 RMS(Cart)=************ RMS(Int)=************
 Iteration 98 RMS(Cart)=************ RMS(Int)=************
 Iteration 99 RMS(Cart)=************ RMS(Int)=************
 Iteration100 RMS(Cart)=************ RMS(Int)=************
 Curvilinear step not converged, using linear step
 Iteration  1 RMS(Cart)=   .04854927 RMS(Int)=   .33917107
 Iteration  2 RMS(Cart)=   .02387594 RMS(Int)=   .34206545
 Iteration  3 RMS(Cart)=   .01434075 RMS(Int)=   .34153076
 Iteration  4 RMS(Cart)=   .00918317 RMS(Int)=   .34084169
 Iteration  5 RMS(Cart)=   .00603757 RMS(Int)=   .34030396
 Iteration  6 RMS(Cart)=   .00402700 RMS(Int)=   .33991659
 Iteration  7 RMS(Cart)=   .00271042 RMS(Int)=   .33964440
 Iteration  8 RMS(Cart)=   .00183522 RMS(Int)=   .33945518
 Iteration  9 RMS(Cart)=   .00124761 RMS(Int)=   .33932436
 Iteration 10 RMS(Cart)=   .00085043 RMS(Int)=   .33923419
 Iteration 11 RMS(Cart)=   .00058075 RMS(Int)=   .33917216
 Iteration 12 RMS(Cart)=   .00039708 RMS(Int)=   .33912954
 Iteration 13 RMS(Cart)=   .00027173 RMS(Int)=   .33910028
 Iteration 14 RMS(Cart)=   .00018605 RMS(Int)=   .33908019
 Iteration 15 RMS(Cart)=   .00012744 RMS(Int)=   .33906642
 Iteration 16 RMS(Cart)=   .00008732 RMS(Int)=   .33905696
 Iteration 17 RMS(Cart)=   .00005984 RMS(Int)=   .33905048
 Iteration 18 RMS(Cart)=   .00004101 RMS(Int)=   .33904604
 Iteration 19 RMS(Cart)=   .00002811 RMS(Int)=   .33904299
 Iteration 20 RMS(Cart)=   .00001927 RMS(Int)=   .33904090
 Iteration 21 RMS(Cart)=   .00001321 RMS(Int)=   .33903947
 Iteration 22 RMS(Cart)=   .00000905 RMS(Int)=   .33903849
 Leave Link  101 at Thu Jan 11 16:44:37 2001, MaxMem=    6000000 cpu:       3.4
 (Enter /private/chem/g94c/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(2,1)                  2.906          estimate D2E/DX2             !
 ! R2    R(3,1)                  2.0142         estimate D2E/DX2             !
 ! R3    R(3,2)                  1.7551         estimate D2E/DX2             !
 ! R4    R(4,1)                  2.1775         Frozen                       !
 ! R5    R(4,2)                  2.0153         Frozen                       !
 ! R6    R(5,1)                  2.0968         estimate D2E/DX2             !
 ! R7    R(6,2)                  2.1312         estimate D2E/DX2             !
 ! R8    R(7,1)                  2.1009         estimate D2E/DX2             !
 ! R9    R(8,2)                  2.1546         estimate D2E/DX2             !
 ! R10   R(9,5)                  1.3038         estimate D2E/DX2             !
 ! R11   R(9,6)                  1.3064         estimate D2E/DX2             !
 ! R12   R(10,9)                 1.1072         estimate D2E/DX2             !
 ! R13   R(11,7)                 1.3089         estimate D2E/DX2             !
 ! R14   R(11,8)                 1.311          estimate D2E/DX2             !
 ! R15   R(12,11)                1.1064         estimate D2E/DX2             !
 ! R16   R(13,1)                 1.8891         estimate D2E/DX2             !
 ! R17   R(14,13)                1.0256         estimate D2E/DX2             !
 ! R18   R(15,13)                1.0282         estimate D2E/DX2             !
 ! R19   R(16,2)                 1.9131         estimate D2E/DX2             !
 ! R20   R(17,16)                1.0329         estimate D2E/DX2             !
 ! R21   R(18,16)                1.0323         estimate D2E/DX2             !
 ! R22   R(19,1)                 2.1349         estimate D2E/DX2             !
 ! R23   R(20,19)                0.9815         estimate D2E/DX2             !
 ! R24   R(21,19)                0.9805         estimate D2E/DX2             !
 ! R25   R(22,2)                 2.2396         estimate D2E/DX2             !
 ! R26   R(23,22)                0.9836         estimate D2E/DX2             !
 ! R27   R(24,22)                0.9862         estimate D2E/DX2             !
 ! R28   R(25,4)                 0.9844         Frozen                       !
 ! R29   R(27,22)                2.6621         estimate D2E/DX2             !
 ! R30   R(27,26)                1.0919         Frozen                       !
 ! R31   R(28,26)                1.0933         Frozen                       !
 ! R32   R(29,26)                1.412          Frozen                       !
 ! R33   R(19,13)                3.             Frozen                       !
 ! R34   R(22,16)                3.             Frozen                       !
 ! R35   R(26,4)                 5.             Frozen                       !
 ! R36   R(29,22)                5.             Frozen                       !
 ! A1    A(2,1,3)               36.4084         estimate D2E/DX2             !
 ! A2    A(1,2,3)               42.9361         estimate D2E/DX2             !
 ! A3    A(1,3,2)              100.6555         estimate D2E/DX2             !
 ! A4    A(2,1,4)               43.8623         estimate D2E/DX2             !
 ! A5    A(3,1,4)               80.269          estimate D2E/DX2             !
 ! A6    A(1,2,4)               48.4776         estimate D2E/DX2             !
 ! A7    A(3,2,4)               91.4118         estimate D2E/DX2             !
 ! A8    A(1,4,2)               87.6601         estimate D2E/DX2             !
 ! A9    A(2,1,5)               80.3398         estimate D2E/DX2             !
 ! A10   A(3,1,5)               84.3149         estimate D2E/DX2             !
 ! A11   A(4,1,5)               80.1553         estimate D2E/DX2             !
 ! A12   A(1,2,6)               84.1333         estimate D2E/DX2             !
 ! A13   A(3,2,6)               89.332          estimate D2E/DX2             !
 ! A14   A(4,2,6)               81.6127         estimate D2E/DX2             !
 ! A15   A(2,1,7)               80.2566         estimate D2E/DX2             !
 ! A16   A(3,1,7)               83.7987         estimate D2E/DX2             !
 ! A17   A(4,1,7)               81.5506         estimate D2E/DX2             !
 ! A18   A(5,1,7)              159.6124         estimate D2E/DX2             !
 ! A19   A(1,2,8)               84.4762         estimate D2E/DX2             !
 ! A20   A(3,2,8)               89.5125         estimate D2E/DX2             !
 ! A21   A(4,2,8)               82.9214         estimate D2E/DX2             !
 ! A22   A(6,2,8)              164.4571         estimate D2E/DX2             !
 ! A23   A(1,5,9)              127.3071         estimate D2E/DX2             !
 ! A24   A(2,6,9)              120.7722         estimate D2E/DX2             !
 ! A25   A(5,9,6)              127.1868         estimate D2E/DX2             !
 ! A26   A(5,9,10)             116.2603         estimate D2E/DX2             !
 ! A27   A(6,9,10)             116.5528         estimate D2E/DX2             !
 ! A28   A(1,7,11)             127.6332         estimate D2E/DX2             !
 ! A29   A(2,8,11)             119.5157         estimate D2E/DX2             !
 ! A30   A(7,11,8)             127.1267         estimate D2E/DX2             !
 ! A31   A(7,11,12)            116.4483         estimate D2E/DX2             !
 ! A32   A(8,11,12)            116.425          estimate D2E/DX2             !
 ! A33   A(2,1,13)             143.1571         estimate D2E/DX2             !
 ! A34   A(3,1,13)             106.7534         estimate D2E/DX2             !
 ! A35   A(4,1,13)             172.9723         estimate D2E/DX2             !
 ! A36   A(5,1,13)             100.5447         estimate D2E/DX2             !
 ! A37   A(7,1,13)              98.7157         estimate D2E/DX2             !
 ! A38   A(1,13,14)            123.4448         estimate D2E/DX2             !
 ! A39   A(1,13,15)            124.0997         estimate D2E/DX2             !
 ! A40   A(14,13,15)           111.2745         estimate D2E/DX2             !
 ! A41   A(1,2,16)             137.8825         estimate D2E/DX2             !
 ! A42   A(3,2,16)              95.0101         estimate D2E/DX2             !
 ! A43   A(4,2,16)             173.2176         estimate D2E/DX2             !
 ! A44   A(6,2,16)             100.6087         estimate D2E/DX2             !
 ! A45   A(8,2,16)              94.9329         estimate D2E/DX2             !
 ! A46   A(2,16,17)            113.35           estimate D2E/DX2             !
 ! A47   A(2,16,18)            112.6919         estimate D2E/DX2             !
 ! A48   A(17,16,18)           109.3844         estimate D2E/DX2             !
 ! A49   A(2,1,19)             120.5042         estimate D2E/DX2             !
 ! A50   A(3,1,19)             156.4578         estimate D2E/DX2             !
 ! A51   A(4,1,19)              76.8147         estimate D2E/DX2             !
 ! A52   A(5,1,19)              86.5273         estimate D2E/DX2             !
 ! A53   A(7,1,19)              97.9971         estimate D2E/DX2             !
 ! A54   A(13,1,19)             96.2183         estimate D2E/DX2             !
 ! A55   A(1,19,20)            109.6042         estimate D2E/DX2             !
 ! A56   A(1,19,21)            121.9011         estimate D2E/DX2             !
 ! A57   A(20,19,21)           114.299          estimate D2E/DX2             !
 ! A58   A(1,2,22)             129.9188         estimate D2E/DX2             !
 ! A59   A(3,2,22)             171.369          estimate D2E/DX2             !
 ! A60   A(4,2,22)              81.6246         estimate D2E/DX2             !
 ! A61   A(6,2,22)              84.6312         estimate D2E/DX2             !
 ! A62   A(8,2,22)              94.6495         estimate D2E/DX2             !
 ! A63   A(16,2,22)             92.166          estimate D2E/DX2             !
 ! A64   A(2,22,23)            104.0952         estimate D2E/DX2             !
 ! A65   A(2,22,24)            108.1512         estimate D2E/DX2             !
 ! A66   A(23,22,24)           114.4776         estimate D2E/DX2             !
 ! A67   A(1,4,25)             114.7512         estimate D2E/DX2             !
 ! A68   A(2,4,25)             112.1669         estimate D2E/DX2             !
 ! A69   A(2,22,27)            114.2928         estimate D2E/DX2             !
 ! A70   A(23,22,27)           105.9841         estimate D2E/DX2             !
 ! A71   A(24,22,27)           109.8816         estimate D2E/DX2             !
 ! A72   A(22,27,26)           164.2718         estimate D2E/DX2             !
 ! A73   A(27,26,28)           117.9013         estimate D2E/DX2             !
 ! A74   A(27,26,29)           140.4709         estimate D2E/DX2             !
 ! A75   A(28,26,29)           101.3719         estimate D2E/DX2             !
 ! D1    D(3,2,1,4)           -179.3297         estimate D2E/DX2             !
 ! D2    D(3,2,1,5)            -93.5263         estimate D2E/DX2             !
 ! D3    D(3,2,1,7)             92.7612         estimate D2E/DX2             !
 ! D4    D(3,2,1,13)             1.2006         estimate D2E/DX2             !
 ! D5    D(3,2,1,19)          -173.6456         estimate D2E/DX2             !
 ! D6    D(4,2,1,3)            179.3297         estimate D2E/DX2             !
 ! D7    D(4,2,1,5)             85.8034         estimate D2E/DX2             !
 ! D8    D(4,2,1,7)            -87.9092         estimate D2E/DX2             !
 ! D9    D(4,2,1,13)          -179.4698         estimate D2E/DX2             !
 ! D10   D(4,2,1,19)             5.6841         estimate D2E/DX2             !
 ! D11   D(6,2,1,3)             95.3494         estimate D2E/DX2             !
 ! D12   D(6,2,1,4)            -83.9803         estimate D2E/DX2             !
 ! D13   D(6,2,1,5)              1.8231         estimate D2E/DX2             !
 ! D14   D(6,2,1,7)           -171.8894         estimate D2E/DX2             !
 ! D15   D(6,2,1,13)            96.55           estimate D2E/DX2             !
 ! D16   D(6,2,1,19)           -78.2962         estimate D2E/DX2             !
 ! D17   D(8,2,1,3)            -95.2436         estimate D2E/DX2             !
 ! D18   D(8,2,1,4)             85.4268         estimate D2E/DX2             !
 ! D19   D(8,2,1,5)            171.2301         estimate D2E/DX2             !
 ! D20   D(8,2,1,7)             -2.4824         estimate D2E/DX2             !
 ! D21   D(8,2,1,13)           -94.043          estimate D2E/DX2             !
 ! D22   D(8,2,1,19)            91.1108         estimate D2E/DX2             !
 ! D23   D(16,2,1,3)            -3.9914         estimate D2E/DX2             !
 ! D24   D(16,2,1,4)           176.6789         estimate D2E/DX2             !
 ! D25   D(16,2,1,5)           -97.5177         estimate D2E/DX2             !
 ! D26   D(16,2,1,7)            88.7698         estimate D2E/DX2             !
 ! D27   D(16,2,1,13)           -2.7908         estimate D2E/DX2             !
 ! D28   D(16,2,1,19)         -177.637          estimate D2E/DX2             !
 ! D29   D(22,2,1,3)           173.3085         estimate D2E/DX2             !
 ! D30   D(22,2,1,4)            -6.0212         estimate D2E/DX2             !
 ! D31   D(22,2,1,5)            79.7822         estimate D2E/DX2             !
 ! D32   D(22,2,1,7)           -93.9303         estimate D2E/DX2             !
 ! D33   D(22,2,1,13)          174.5091         estimate D2E/DX2             !
 ! D34   D(22,2,1,19)           -0.3371         estimate D2E/DX2             !
 ! D35   D(2,3,1,4)              0.4713         estimate D2E/DX2             !
 ! D36   D(2,3,1,5)             81.4234         estimate D2E/DX2             !
 ! D37   D(2,3,1,7)            -81.9826         estimate D2E/DX2             !
 ! D38   D(2,3,1,13)          -179.2482         estimate D2E/DX2             !
 ! D39   D(2,3,1,19)            13.8122         estimate D2E/DX2             !
 ! D40   D(1,3,2,4)             -0.502          estimate D2E/DX2             !
 ! D41   D(1,3,2,6)            -82.0949         estimate D2E/DX2             !
 ! D42   D(1,3,2,8)             82.4049         estimate D2E/DX2             !
 ! D43   D(1,3,2,16)           177.3141         estimate D2E/DX2             !
 ! D44   D(1,3,2,22)           -36.5492         estimate D2E/DX2             !
 ! D45   D(2,4,1,3)             -0.4037         estimate D2E/DX2             !
 ! D46   D(2,4,1,5)            -86.2604         estimate D2E/DX2             !
 ! D47   D(2,4,1,7)             84.7015         estimate D2E/DX2             !
 ! D48   D(2,4,1,13)           177.4005         estimate D2E/DX2             !
 ! D49   D(2,4,1,19)          -174.9719         estimate D2E/DX2             !
 ! D50   D(25,4,1,2)          -113.3896         estimate D2E/DX2             !
 ! D51   D(25,4,1,3)          -113.7933         estimate D2E/DX2             !
 ! D52   D(25,4,1,5)           160.35           estimate D2E/DX2             !
 ! D53   D(25,4,1,7)           -28.6881         estimate D2E/DX2             !
 ! D54   D(25,4,1,13)           64.0108         estimate D2E/DX2             !
 ! D55   D(25,4,1,19)           71.6385         estimate D2E/DX2             !
 ! D56   D(1,4,2,3)              0.4567         estimate D2E/DX2             !
 ! D57   D(1,4,2,6)             89.5731         estimate D2E/DX2             !
 ! D58   D(1,4,2,8)            -88.8765         estimate D2E/DX2             !
 ! D59   D(1,4,2,16)          -160.7931         estimate D2E/DX2             !
 ! D60   D(1,4,2,22)           175.3357         estimate D2E/DX2             !
 ! D61   D(25,4,2,1)           115.8377         estimate D2E/DX2             !
 ! D62   D(25,4,2,3)           116.2944         estimate D2E/DX2             !
 ! D63   D(25,4,2,6)          -154.5893         estimate D2E/DX2             !
 ! D64   D(25,4,2,8)            26.9612         estimate D2E/DX2             !
 ! D65   D(25,4,2,16)          -44.9555         estimate D2E/DX2             !
 ! D66   D(25,4,2,22)          -68.8267         estimate D2E/DX2             !
 ! D67   D(9,5,1,2)              0.2339         estimate D2E/DX2             !
 ! D68   D(9,5,1,3)            -36.3031         estimate D2E/DX2             !
 ! D69   D(9,5,1,4)             44.7731         estimate D2E/DX2             !
 ! D70   D(9,5,1,7)             18.2832         estimate D2E/DX2             !
 ! D71   D(9,5,1,13)          -142.332          estimate D2E/DX2             !
 ! D72   D(9,5,1,19)           121.9815         estimate D2E/DX2             !
 ! D73   D(9,6,2,1)             -4.5598         estimate D2E/DX2             !
 ! D74   D(9,6,2,3)             38.1482         estimate D2E/DX2             !
 ! D75   D(9,6,2,4)            -53.3775         estimate D2E/DX2             !
 ! D76   D(9,6,2,8)            -47.6266         estimate D2E/DX2             !
 ! D77   D(9,6,2,16)           133.1204         estimate D2E/DX2             !
 ! D78   D(9,6,2,22)          -135.6752         estimate D2E/DX2             !
 ! D79   D(11,7,1,2)            -2.2643         estimate D2E/DX2             !
 ! D80   D(11,7,1,3)            34.3437         estimate D2E/DX2             !
 ! D81   D(11,7,1,4)           -46.6965         estimate D2E/DX2             !
 ! D82   D(11,7,1,5)           -20.3183         estimate D2E/DX2             !
 ! D83   D(11,7,1,13)          140.4058         estimate D2E/DX2             !
 ! D84   D(11,7,1,19)         -121.9977         estimate D2E/DX2             !
 ! D85   D(11,8,2,1)             7.9159         estimate D2E/DX2             !
 ! D86   D(11,8,2,3)           -34.7994         estimate D2E/DX2             !
 ! D87   D(11,8,2,4)            56.6838         estimate D2E/DX2             !
 ! D88   D(11,8,2,6)            50.9508         estimate D2E/DX2             !
 ! D89   D(11,8,2,16)         -129.7862         estimate D2E/DX2             !
 ! D90   D(11,8,2,22)          137.6301         estimate D2E/DX2             !
 ! D91   D(6,9,5,1)             -4.2323         estimate D2E/DX2             !
 ! D92   D(10,9,5,1)           175.8042         estimate D2E/DX2             !
 ! D93   D(5,9,6,2)              6.6148         estimate D2E/DX2             !
 ! D94   D(10,9,6,2)          -173.4218         estimate D2E/DX2             !
 ! D95   D(8,11,7,1)            10.1145         estimate D2E/DX2             !
 ! D96   D(12,11,7,1)         -169.8864         estimate D2E/DX2             !
 ! D97   D(7,11,8,2)           -12.9213         estimate D2E/DX2             !
 ! D98   D(12,11,8,2)          167.0796         estimate D2E/DX2             !
 ! D99   D(14,13,1,2)           86.5845         estimate D2E/DX2             !
 ! D100  D(14,13,1,3)           87.3286         estimate D2E/DX2             !
 ! D101  D(14,13,1,4)          -90.4111         estimate D2E/DX2             !
 ! D102  D(14,13,1,5)          174.5089         estimate D2E/DX2             !
 ! D103  D(14,13,1,7)            1.2266         estimate D2E/DX2             !
 ! D104  D(14,13,1,19)         -97.8808         estimate D2E/DX2             !
 ! D105  D(15,13,1,2)          -79.9027         estimate D2E/DX2             !
 ! D106  D(15,13,1,3)          -79.1586         estimate D2E/DX2             !
 ! D107  D(15,13,1,4)          103.1017         estimate D2E/DX2             !
 ! D108  D(15,13,1,5)            8.0217         estimate D2E/DX2             !
 ! D109  D(15,13,1,7)         -165.2606         estimate D2E/DX2             !
 ! D110  D(15,13,1,19)          95.632          estimate D2E/DX2             !
 ! D111  D(17,16,2,1)           55.3474         estimate D2E/DX2             !
 ! D112  D(17,16,2,3)           52.6193         estimate D2E/DX2             !
 ! D113  D(17,16,2,4)         -146.1995         estimate D2E/DX2             !
 ! D114  D(17,16,2,6)          -37.6393         estimate D2E/DX2             !
 ! D115  D(17,16,2,8)          142.5616         estimate D2E/DX2             !
 ! D116  D(17,16,2,22)        -122.5806         estimate D2E/DX2             !
 ! D117  D(18,16,2,1)          -69.5674         estimate D2E/DX2             !
 ! D118  D(18,16,2,3)          -72.2955         estimate D2E/DX2             !
 ! D119  D(18,16,2,4)           88.8857         estimate D2E/DX2             !
 ! D120  D(18,16,2,6)         -162.5541         estimate D2E/DX2             !
 ! D121  D(18,16,2,8)           17.6468         estimate D2E/DX2             !
 ! D122  D(18,16,2,22)         112.5046         estimate D2E/DX2             !
 ! D123  D(20,19,1,2)           22.7148         estimate D2E/DX2             !
 ! D124  D(20,19,1,3)           13.2486         estimate D2E/DX2             !
 ! D125  D(20,19,1,4)           26.7568         estimate D2E/DX2             !
 ! D126  D(20,19,1,5)          -53.9369         estimate D2E/DX2             !
 ! D127  D(20,19,1,7)          106.0775         estimate D2E/DX2             !
 ! D128  D(20,19,1,13)        -154.1793         estimate D2E/DX2             !
 ! D129  D(21,19,1,2)          160.1266         estimate D2E/DX2             !
 ! D130  D(21,19,1,3)          150.6605         estimate D2E/DX2             !
 ! D131  D(21,19,1,4)          164.1686         estimate D2E/DX2             !
 ! D132  D(21,19,1,5)           83.4749         estimate D2E/DX2             !
 ! D133  D(21,19,1,7)         -116.5106         estimate D2E/DX2             !
 ! D134  D(21,19,1,13)         -16.7674         estimate D2E/DX2             !
 ! D135  D(23,22,2,1)          -34.3673         estimate D2E/DX2             !
 ! D136  D(23,22,2,3)           -2.4353         estimate D2E/DX2             !
 ! D137  D(23,22,2,4)          -38.9204         estimate D2E/DX2             !
 ! D138  D(23,22,2,6)           43.3644         estimate D2E/DX2             !
 ! D139  D(23,22,2,8)         -121.0494         estimate D2E/DX2             !
 ! D140  D(23,22,2,16)         143.8209         estimate D2E/DX2             !
 ! D141  D(24,22,2,1)         -156.5005         estimate D2E/DX2             !
 ! D142  D(24,22,2,3)         -124.5685         estimate D2E/DX2             !
 ! D143  D(24,22,2,4)         -161.0536         estimate D2E/DX2             !
 ! D144  D(24,22,2,6)          -78.7688         estimate D2E/DX2             !
 ! D145  D(24,22,2,8)          116.8175         estimate D2E/DX2             !
 ! D146  D(24,22,2,16)          21.6877         estimate D2E/DX2             !
 ! D147  D(27,22,2,1)           80.773          estimate D2E/DX2             !
 ! D148  D(27,22,2,3)          112.705          estimate D2E/DX2             !
 ! D149  D(27,22,2,4)           76.2199         estimate D2E/DX2             !
 ! D150  D(27,22,2,6)          158.5047         estimate D2E/DX2             !
 ! D151  D(27,22,2,8)           -5.9091         estimate D2E/DX2             !
 ! D152  D(27,22,2,16)        -101.0388         estimate D2E/DX2             !
 ! D153  D(26,27,22,2)          68.2005         estimate D2E/DX2             !
 ! D154  D(26,27,22,23)       -177.7686         estimate D2E/DX2             !
 ! D155  D(26,27,22,24)        -53.5809         estimate D2E/DX2             !
 ! D156  D(22,27,26,28)        -18.2812         estimate D2E/DX2             !
 ! D157  D(22,27,26,29)        154.5667         estimate D2E/DX2             !
 -----------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=   1 maximum allowed number of steps= 174.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jan 11 16:44:38 2001, MaxMem=    6000000 cpu:        .1
 (Enter /private/chem/g94c/l202.exe)
                   Input orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1         26           1.958452    -.578521     .030560
    2         26           -.487152     .961439     .334123
    3          8           1.093401     .896998    1.094336
    4          8            .013223    -.512635    -.945786
    5          8           2.316097     .931384   -1.379646
    6          8            .336807    2.165174   -1.219565
    7          8            .909009   -1.833955    1.348232
    8          8          -1.126122    -.687339    1.565160
    9          6           1.537347    1.933101   -1.679508
   10          1           1.939867    2.666521   -2.404691
   11          6           -.269411   -1.628590    1.879634
   12          1           -.576343   -2.325651    2.682189
   13          7           3.695514    -.811681     .735471
   14          1           3.906186   -1.428996    1.526860
   15          1           4.493699    -.202230     .514937
   16          7          -1.177594    2.313349    1.498490
   17          1           -.574619    3.149972    1.557347
   18          1          -1.367773    1.960461    2.449784
   19          8           2.176848   -1.958383   -1.583738
   20          1           1.566931   -1.712153   -2.312230
   21          1           3.056735   -2.271183   -1.882550
   22          8          -2.340449     .978098    -.923260
   23          1          -2.010335     .833133   -1.838424
   24          1          -2.797381    1.841197    -.785594
   25          1           -.538919   -1.317725    -.819246
   26          6          -4.742515   -1.701185     .039258
   27          1          -4.020643   -1.025522    -.424052
   28          1          -4.871017   -1.647120    1.123650
   29          9          -5.736453   -2.640473    -.312406
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4          5
  1  Fe    .000000
  2  Fe   2.905961    .000000
  3  O    2.014222   1.755057    .000000
  4  O    2.177500   2.015300   2.704801    .000000
  5  O    2.096760   3.285744   2.759847   2.752571    .000000
  6  O    3.423508   2.131158   2.744967   2.711147   2.337830
  7  O    2.100881   3.285104   2.748921   2.794787   4.131381
  8  O    3.446945   2.154577   2.767324   2.762875   4.810511
  9  C    3.067558   3.016195   2.994129   2.973706   1.303766
 10  H    4.057228   4.037181   4.011348   3.993419   2.050114
 11  C    3.079787   3.023949   2.975322   3.050940   4.884794
 12  H    4.063099   4.040585   3.961664   4.098392   5.955919
 13  N    1.889086   4.560672   3.133586   4.058980   3.068352
 14  H    2.599210   5.141812   3.675471   4.702006   4.067868
 15  H    2.608389   5.118173   3.620225   4.722788   3.101044
 16  N    4.511376   1.913144   2.706808   3.921571   4.732797
 17  H    4.759116   2.508706   2.841225   4.475033   4.680203
 18  H    4.833512   2.499912   3.004258   4.421905   5.412432
 19  O    2.134871   4.393228   4.061914   2.679262   2.900310
 20  H    2.631934   4.286086   4.317012   2.391656   2.901595
 21  H    2.780525   5.284186   4.770105   3.637716   3.325340
 22  O    4.670480   2.239643   3.983541   2.786138   4.679091
 23  H    4.608377   2.656409   4.270636   2.588954   4.351797
 24  H    5.398063   2.713834   4.423102   3.669561   5.227649
 25  H    2.739608   2.554902   3.351307    .984400   3.677452
 26  C    6.794365   5.028381   6.474693   5.000001   7.666009
 27  H    6.012991   4.124124   5.670541   4.099676   6.700516
 28  H    6.998456   5.161996   6.484418   5.424520   8.035532
 29  F    7.973759   6.398979   7.819177   6.163412   8.873597
              6          7          8          9         10
  6  O     .000000
  7  O    4.786860    .000000
  8  O    4.246373   2.345964    .000000
  9  C    1.306407   4.873677   4.948600    .000000
 10  H    2.055645   5.949906   6.033936   1.107167    .000000
 11  C    4.936109   1.308907   1.311031   5.349533   6.456340
 12  H    6.018723   2.056083   2.057687   6.452058   7.558402
 13  N    4.895380   3.030697   4.894080   4.245426   5.004079
 14  H    5.762063   3.029681   5.086811   5.214968   6.008058
 15  H    5.088501   4.025780   5.737655   4.256200   4.824522
 16  N    3.114994   4.645064   3.001870   4.197042   5.007806
 17  H    3.084115   5.204268   3.876747   4.051963   4.717427
 18  H    4.051126   4.560126   2.802106   5.048912   5.916496
 19  O    4.530132   3.196771   4.737164   3.944843   4.703176
 20  H    4.211981   3.721112   4.830831   3.699878   4.395500
 21  H    5.245837   3.904080   5.647261   4.475016   5.089297
 22  O    2.943577   4.860689   3.231177   4.064634   4.833893
 23  H    2.768825   5.078455   3.831194   3.717692   4.391591
 24  H    3.180633   5.638908   3.835707   4.426894   5.073870
 25  H    3.613548   2.657244   2.535268   3.952063   4.953003
 26  C    6.506372   5.802651   4.053956   7.456464   8.348890
 27  H    5.459007   5.300569   3.528397   6.420349   7.285726
 28  H    6.866270   5.787404   3.891060   7.857659   8.800275
 29  F    7.797542   6.897127   5.347442   8.700271   9.563877
             11         12         13         14         15
 11  C     .000000
 12  H    1.106434    .000000
 13  N    4.206789   4.932603    .000000
 14  H    4.195223   4.715065   1.025552    .000000
 15  H    5.155978   5.908572   1.028186   1.695322    .000000
 16  N    4.063121   4.825243   5.839109   6.312747   6.281646
 17  H    4.799132   5.589965   5.882534   6.406676   6.165365
 18  H    3.796414   4.364760   6.021670   6.336786   6.540467
 19  O    4.252986   5.090489   3.000001   3.598150   3.585570
 20  H    4.577210   5.469389   3.824944   4.504542   4.340358
 21  H    5.062627   5.834300   3.064673   3.613160   3.477553
 22  O    4.352038   5.198662   6.510572   7.128650   7.082878
 23  H    4.786946   5.698262   6.472021   7.172697   6.993764
 24  H    5.053068   5.858425   7.176983   7.808932   7.682891
 25  H    2.730059   3.643811   4.539124   5.027480   5.324623
 26  C    4.837449   4.973131   8.513299   8.779925   9.369140
 27  H    4.443243   4.816874   7.805723   8.173340   8.605436
 28  H    4.663328   4.618839   8.615920   8.789167   9.495059
 29  F    5.976412   5.974400   9.664602   9.890959  10.549196
             16         17         18         19         20
 16  N     .000000
 17  H    1.032947    .000000
 18  H    1.032307   1.685370    .000000
 19  O    6.245007   6.597900   6.647629    .000000
 20  H    6.185359   6.572680   6.691588    .981493    .000000
 21  H    7.097810   7.376214   7.500146    .980476   1.648227
 22  O    3.000000   3.740134   3.645348   5.428179   4.943107
 23  H    3.744261   4.354341   4.480232   5.038842   4.415858
 24  H    2.839661   3.484671   3.539163   6.310055   5.831306
 25  H    4.354825   5.060610   4.703196   2.893144   2.611356
 26  C    5.563677   6.573406   5.532375   7.111810   6.733403
 27  H    4.788231   5.765047   4.920645   6.373696   5.937817
 28  H    5.428370   6.454395   5.200576   7.556403   7.297716
 29  F    6.971578   7.979333   6.919802   8.043747   7.628924
             21         22         23         24         25
 21  H     .000000
 22  O    6.372414    .000000
 23  H    5.942551    .983623    .000000
 24  H    7.237793    .986245   1.656528    .000000
 25  H    3.868905   2.920125   2.798210   3.883371    .000000
 26  C    8.052734   3.724905   4.172920   4.124609   4.307469
 27  H    7.332678   2.662095   3.081621   3.137700   3.516243
 28  H    8.501525   4.181553   4.807186   4.484812   4.759245
 29  F    8.939904   5.000004   5.317765   5.380281   5.387106
             26         27         28         29
 26  C     .000000
 27  H    1.091913    .000000
 28  H    1.093317   1.872138    .000000
 29  F    1.412035   2.358927   1.948842    .000000
 Stoichiometry    C3H13FFe2N2O8(9)
 Framework group  C1[X(C3H13FFe2N2O8)]
 Deg. of freedom   81
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1         26           1.803608    -.797142    -.029008
    2         26           -.388448    1.047763     .456608
    3          8           1.110028     .595373    1.250421
    4          8           -.040027    -.246417   -1.048429
    5          8           2.482084     .853084   -1.130293
    6          8            .711640    2.348732    -.823672
    7          8            .488637   -2.070816    1.001673
    8          8          -1.354068    -.660452    1.346430
    9          6           1.889159    2.005372   -1.273398
   10          1           2.446887    2.776326   -1.839427
   11          6           -.675877   -1.769300    1.517650
   12          1          -1.138792   -2.533900    2.169794
   13          7           3.433838   -1.429598     .685833
   14          1           3.494245   -2.199713    1.360393
   15          1           4.329467    -.930625     .608105
   16          7           -.935616    2.274290    1.819090
   17          1           -.215460    2.977974    2.049707
   18          1          -1.239829    1.799325    2.683683
   19          8           1.910477   -1.896130   -1.856158
   20          1           1.394917   -1.431803   -2.550367
   21          1           2.748885   -2.292986   -2.173821
   22          8          -2.130748    1.583851    -.844546
   23          1          -1.768071    1.546048   -1.758083
   24          1          -2.456457    2.473565    -.570682
   25          1           -.717287    -.959646   -1.089258
   26          6          -4.976492    -.790096    -.469002
   27          1          -4.129992    -.172597    -.776263
   28          1          -5.165548    -.902723     .601939
   29          9          -6.078847   -1.479099   -1.020301
 ----------------------------------------------------------

...

------------------------------------------------------------------------
Dr. Pinchas Aped                      Tel.:   (+972-3) 531-8634
Department of Chemistry               FAX :   (+972-3) 535-1250
Bar-Ilan University                   E-Mail: [email-masked]
52900 Ramat-Gan, ISRAEL               WWW:    http://www.biu.ac.il/~aped
------------------------------------------------------------------------