The "ModRedundant" keyword in Gaussian-98



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: aped()at()hpc.biu.ac.il
 52900 Ramat-Gan, ISRAEL               WWW:    http://www.biu.ac.il/~aped
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