The "ModRedundant" keyword in Gaussian-98
- From: Pinchas Aped <aped()at()hpc.biu.ac.il>
- Subject: The "ModRedundant" keyword in Gaussian-98
- 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: aped()at()hpc.biu.ac.il
52900 Ramat-Gan, ISRAEL WWW: http://www.biu.ac.il/~aped
------------------------------------------------------------------------