Subject: Re: CCL:M:Help!: IRC by mopac

From: Jeffrey J Gosper <[email-masked]>
Date: Wed, 31 Jul 1996 13:59:53 BST

> I'm searching the structure of the transition state with 
> mopac for the reaction type,
> 
>     olefin + carbenium ion ---> (TS?) ---> carbenium ion  (1)
> 

> Actually I'm dealing with more than 100 reactions which have
> the reaction type written in (1).  Therefore, I tried with 
> other reaction, which contains more stable species, i.e.,
> 
>                     H  
>                     |                      H
>     H         H   H-C-H                   HCH H H H
>   H | H        \   /                     H |  | | |  
>  HC-C-CH   +    C=C    ---->(TS?)---->  HC-C--C-C-C-H
>   H + H        /   \                     H |  | + |
>               H     H                      H  H   H
> secondary
>   propyl      propene                   secondary 2-M
> carbenium                              pentyle carbenium
>           

> My problem is in the last step.  When I do the IRC calculation
> and try to look at the result structure with "molden" software,
> it gives exactly same as the structure of TS I input.
> 
> I wonder if (i) my TS is not correct, or (ii) the IRC calculation
> doesn't give the molecular structure result from the calculation
> so that molden only edit the structure I input.  In the latter
> case, however, I don't know how to edit the molecluar structure
> generated by IRC calculation.
> 
> Could anyone PLEASE help me how to confirm my TS structure by IRC?
>
I have tried the calculation using MOPAC93 and it works perfectly. I used my 
program Re_View to visualize both the negative frequency vibration of the T.S. 
and the final reaction profile (which was automatically generated from the MOPAC 
outputs using another of my programs IRC_CONV).

Here is a cut down version of the final reaction. Its in XYZ format so use 
Re_View to view and analyze it.

19
FINAL HEAT OF FORMATION =  205.8497  kcal/mol
C   -0.11368    0.13893    0.23246     -0.0914
C    1.31951    0.27860    0.55523     0.4318
C    2.16708    1.45389    0.27580     -0.0906
C    2.05634   -1.24415   -2.85502     -0.1026
C    3.31062   -1.56288   -2.50342     -0.1174
C    4.54592   -0.75631   -2.75785     0.0535
H   -0.32582   -0.87269   -0.18628     0.1098
H   -0.50162    0.90644   -0.46723     0.0865
H   -0.69830    0.21046    1.18587     0.1228
H    1.79476   -0.56579    1.07976     0.1117
H    1.21336   -1.90973   -2.67064     0.0392
H    1.78018   -0.33270   -3.38328     0.0466
H    3.49996   -2.51889   -2.00074     0.0590
H    5.14123   -1.21767   -3.57304     0.0315
H    5.18257   -0.72220   -1.84869     -0.0046
H    4.32449    0.29029   -3.05062     -0.0048
H    3.20995    1.15170    0.03046     0.1024
H    2.22609    2.06796    1.21258     0.1257
H    1.77947    2.10888   -0.53157     0.0906
19
FINAL HEAT OF FORMATION =  205.8606  kcal/mol
C   -0.11312    0.13832    0.23139     -0.0915
C    1.32039    0.27732    0.55311     0.4318
C    2.16791    1.45282    0.27432     -0.0906
C    2.05546   -1.24274   -2.85260     -0.1028
C    3.30987   -1.56191   -2.50187     -0.1173
C    4.54527   -0.75572   -2.75708     0.0534
H   -0.32661   -0.87372   -0.18555     0.1097
H   -0.50080    0.90516   -0.46921     0.0866
H   -0.69698    0.21209    1.18511     0.1228
H    1.79587   -0.56769    1.07643     0.1118
H    1.21241   -1.90811   -2.66782     0.0393
H    1.77925   -0.33115   -3.38062     0.0466
H    3.49924   -2.51805   -1.99944     0.0591
H    5.13957   -1.21694   -3.57309     0.0316
H    5.18282   -0.72234   -1.84854     -0.0045
H    4.32398    0.29112   -3.04914     -0.0048
H    3.21109    1.15104    0.02991     0.1023
H    2.22578    2.06701    1.21110     0.1257
H    1.78072    2.10764   -0.53340     0.0907
19
FINAL HEAT OF FORMATION =  205.9797  kcal/mol
C   -0.10741    0.13214    0.22053     -0.0914
C    1.32928    0.26425    0.53135     0.4320
C    2.17616    1.44195    0.25940     -0.0906
C    2.04656   -1.22818   -2.82761     -0.1051
C    3.30234   -1.55213   -2.48615     -0.1160
C    4.53875   -0.74998   -2.74939     0.0529
H   -0.33457   -0.88389   -0.17797     0.1084
H   -0.49265    0.89203   -0.48919     0.0872
H   -0.68302    0.22860    1.17679     0.1232
H    1.80723   -0.58706    1.04181     0.1120
H    1.20293   -1.89134   -2.63888     0.0393
H    1.76981   -0.31485   -3.35339     0.0468
H    3.49190   -2.50956   -1.98633     0.0594
H    5.12282   -1.20992   -3.57362     0.0320
H    5.18486   -0.72385   -1.84793     -0.0037
H    4.31907    0.29925   -3.03435     -0.0048
H    3.22273    1.14445    0.02420     0.1014
H    2.22257    2.05730    1.19630     0.1258
H    1.79314    2.09537   -0.55190     0.0913
19
FINAL HEAT OF FORMATION =  206.1158  kcal/mol
C   -0.10162    0.12576    0.20942     -0.0916
C    1.33826    0.25092    0.50881     0.4321
C    2.18438    1.43105    0.24436     -0.0901
C    2.03763   -1.21295   -2.80166     -0.1075
C    3.29477   -1.54222   -2.47018     -0.1145
C    4.53213   -0.74442   -2.74201     0.0524
H   -0.34248   -0.89378   -0.17027     0.1073
H   -0.48474    0.87835   -0.50912     0.0878
H   -0.66897    0.24517    1.16889     0.1237
H    1.81888   -0.60700    1.00551     0.1122
H    1.19306   -1.87410   -2.60877     0.0393
H    1.76064   -0.29853   -3.32440     0.0470
H    3.48448   -2.50124   -1.97325     0.0597
H    5.10568   -1.20340   -3.57402     0.0324
H    5.18805   -0.72528   -1.84606     -0.0031
H    4.31439    0.30706   -3.02022     -0.0046
H    3.23378    1.13817    0.01834     0.1003
H    2.21926    2.04697    1.18137     0.1255
H    1.80557    2.08327   -0.56999     0.0917
19
FINAL HEAT OF FORMATION =  206.2775  kcal/mol
C   -0.09565    0.11905    0.19801     -0.0912
C    1.34747    0.23711    0.48510     0.4324
C    2.19269    1.41993    0.22896     -0.0904
C    2.02854   -1.19689   -2.77413     -0.1103
C    3.28705   -1.53206   -2.45367     -0.1128
C    4.52544   -0.73897   -2.73465     0.0518
H   -0.35037   -0.90380   -0.16255     0.1057
H   -0.47714    0.86422   -0.52948     0.0884
H   -0.65383    0.26167    1.15995     0.1239
H    1.83092   -0.62771    0.96689     0.1123
H    1.18314   -1.85572   -2.57698     0.0394
H    1.75123   -0.28074   -3.29369     0.0472
H    3.47682   -2.49280   -1.96012     0.0601
H    5.08805   -1.19748   -3.57438     0.0330
H    5.19047   -0.72671   -1.84564     -0.0023
H    4.30995    0.31449   -3.00653     -0.0044
H    3.24494    1.13188    0.01199     0.0994
H    2.21590    2.03590    1.16622     0.1255
H    1.81812    2.07131   -0.58804     0.0925
19
FINAL HEAT OF FORMATION =  206.4661  kcal/mol
C   -0.08962    0.11210    0.18636     -0.0911
C    1.35673    0.22309    0.46062     0.4325
C    2.20093    1.40877    0.21342     -0.0903
C    2.01943   -1.18012   -2.74543     -0.1134
C    3.27928   -1.52177   -2.43692     -0.1107
C    4.51871   -0.73373   -2.72748     0.0510
H   -0.35790   -0.91343   -0.15513     0.1042
H   -0.46990    0.84970   -0.54956     0.0891
H   -0.63820    0.27757    1.15052     0.1242
H    1.84315   -0.64883    0.92669     0.1125
H    1.17300   -1.83674   -2.54394     0.0395
H    1.74198   -0.26239   -3.26118     0.0474
H    3.46907   -2.48464   -1.94713     0.0605
H    5.07052   -1.19258   -3.57517     0.0335
H    5.19263   -0.72805   -1.84580     -0.0014
H    4.30575    0.32159   -2.99368     -0.0042
H    3.25597    1.12562    0.00510     0.0983
H    2.21270    2.02430    1.15130     0.1253
H    1.83048    2.05978   -0.60570     0.0931
19
FINAL HEAT OF FORMATION =  206.6838  kcal/mol
C   -0.08354    0.10490    0.17449     -0.0909
C    1.36600    0.20891    0.43542     0.4326
C    2.20912    1.39759    0.19781     -0.0903
C    2.01035   -1.16273   -2.71547     -0.1167
C    3.27149   -1.51142   -2.41993     -0.1083
C    4.51196   -0.72881   -2.72073     0.0503
H   -0.36494   -0.92276   -0.14838     0.1027
H   -0.46323    0.83517   -0.56943     0.0899
H   -0.62199    0.29239    1.14031     0.1242
H    1.85521   -0.66977    0.88499     0.1126
H    1.16317   -1.81682   -2.50980     0.0396
H    1.73263   -0.24240   -3.22742     0.0476
H    3.46114   -2.47643   -1.93454     0.0609
H    5.05200   -1.18791   -3.57474     0.0341
H    5.19517   -0.72928   -1.84576     -0.0006
H    4.30175    0.32838   -2.98190     -0.0039
H    3.26668    1.11940   -0.00242     0.0974
H    2.20985    2.01189    1.13638     0.1251
H    1.84253    2.04896   -0.62305     0.0938
19
FINAL HEAT OF FORMATION =  206.9437  kcal/mol
C   -0.07724    0.09724    0.16205     -0.0906
C    1.37548    0.19427    0.40888     0.4326
C    2.21742    1.38612    0.18172     -0.0900
C    2.00109   -1.14418   -2.68348     -0.1206
C    3.26349   -1.50076   -2.40232     -0.1055
C    4.50497   -0.72403   -2.71407     0.0495
H   -0.37145   -0.93196   -0.14246     0.1012
H   -0.45693    0.82025   -0.58924     0.0907
H   -0.60505    0.30613    1.12939     0.1241
H    1.86762   -0.69142    0.84115     0.1127
H    1.15318   -1.79568   -2.47366     0.0398
H    1.72335   -0.22135   -3.19081     0.0479
H    3.45288   -2.46830   -1.92200     0.0615
H    5.03327   -1.18445   -3.57490     0.0347
H    5.19741   -0.73037   -1.84639     0.0003
H    4.29785    0.33482   -2.97092     -0.0035
H    3.27754    1.11296   -0.01090     0.0962
H    2.20738    1.99849    1.12149     0.1247
H    1.85453    2.03859   -0.64032     0.0944
19
FINAL HEAT OF FORMATION =  207.2516  kcal/mol
C   -0.07079    0.08920    0.14908     -0.0904
C    1.38507    0.17935    0.38126     0.4324
C    2.22576    1.37450    0.16529     -0.0897
C    1.99184   -1.12461   -2.64967     -0.1248
C    3.25537   -1.48989   -2.38429     -0.1020
C    4.49782   -0.71948   -2.70770     0.0485
H   -0.37728   -0.94105   -0.13793     0.0998
H   -0.45114    0.80535   -0.60867     0.0915
H   -0.58758    0.31818    1.11788     0.1239
H    1.88000   -0.71313    0.79576     0.1128
H    1.14292   -1.77377   -2.43587     0.0400
H    1.71419   -0.19884   -3.15186     0.0482
H    3.44436   -2.46044   -1.90971     0.0621
H    5.01398   -1.18189   -3.57483     0.0354
H    5.19948   -0.73128   -1.84751     0.0014
H    4.29407    0.34082   -2.96105     -0.0030
H    3.28812    1.10644   -0.02039     0.0951
H    2.20546    1.98406    1.10670     0.1240
H    1.86635    2.02876   -0.65707     0.0949
19
FINAL HEAT OF FORMATION =  207.6176  kcal/mol
C   -0.06421    0.08075    0.13560     -0.0898
C    1.39473    0.16417    0.35258     0.4320
C    2.23409    1.36279    0.14858     -0.0893
C    1.98256   -1.10401   -2.61396     -0.1300
C    3.24716   -1.47885   -2.36587     -0.0975
C    4.49052   -0.71522   -2.70169     0.0473
H   -0.38231   -0.94982   -0.13500     0.0981
H   -0.44591    0.79059   -0.62737     0.0922
H   -0.56956    0.32816    1.10586     0.1234
H    1.89233   -0.73482    0.74913     0.1127
H    1.13327   -1.75054   -2.39676     0.0404
H    1.70544   -0.17566   -3.11006     0.0486
H    3.43558   -2.45297   -1.89781     0.0628
H    4.99395   -1.18017   -3.57416     0.0362
H    5.20131   -0.73199   -1.84921     0.0026
H    4.29039    0.34622   -2.95243     -0.0023
H    3.29838    1.09989   -0.03085     0.0938
H    2.20410    1.96839    1.09199     0.1234
H    1.87805    2.01938   -0.67287     0.0953
19
FINAL HEAT OF FORMATION =  208.0457  kcal/mol
C   -0.05750    0.07197    0.12165     -0.0893
C    1.40444    0.14879    0.32286     0.4312
C    2.24238    1.35099    0.13172     -0.0891
C    1.97353   -1.08247   -2.57636     -0.1353
C    3.23891   -1.46774   -2.34716     -0.0924
C    4.48301   -0.71126   -2.69604     0.0458
H   -0.38672   -0.95880   -0.13405     0.0966
H   -0.44151    0.77662   -0.64554     0.0928
H   -0.55098    0.33581    1.09363     0.1228
H    1.90450   -0.75634    0.70185     0.1126
H    1.12297   -1.72726   -2.35625     0.0410
H    1.69679   -0.15009   -3.06645     0.0492
H    3.42643   -2.44550   -1.88666     0.0635
H    4.97397   -1.18006   -3.57422     0.0371
H    5.20300   -0.73247   -1.85133     0.0039
H    4.28671    0.35109   -2.94524     -0.0015
H    3.30865    1.09331   -0.04225     0.0926
H    2.20321    1.95171    1.07801     0.1226
H    1.88909    2.01141   -0.68864     0.0958
19
FINAL HEAT OF FORMATION =  208.5647  kcal/mol
C   -0.05055    0.06264    0.10687     -0.0884
C    1.41446    0.13280    0.29127     0.4297
C    2.25073    1.33893    0.11434     -0.0883
C    1.96444   -1.05942   -2.53586     -0.1415
C    3.23045   -1.45631   -2.32775     -0.0858
C    4.47516   -0.70762   -2.69071     0.0442
H   -0.39053   -0.96758   -0.13507     0.0950
H   -0.43775    0.76296   -0.66299     0.0932
H   -0.53128    0.34111    1.08109     0.1218
H    1.91669   -0.77798    0.65301     0.1123
H    1.11297   -1.70264   -2.31393     0.0418
H    1.68856   -0.12296   -3.01914     0.0498
H    3.41675   -2.43839   -1.87595     0.0645
H    4.95293   -1.18110   -3.57390     0.0381
H    5.20440   -0.73277   -1.85421     0.0055
H    4.28289    0.35572   -2.93950     -0.0004
H    3.31890    1.08682   -0.05472     0.0911
H    2.20256    1.93317    1.06408     0.1216
H    1.90012    2.00403   -0.70362     0.0959
19
FINAL HEAT OF FORMATION =  209.174  kcal/mol
C   -0.04353    0.05308    0.09166     -0.0871
C    1.42456    0.11652    0.25834     0.4272
C    2.25888    1.32697    0.09691     -0.0871
C    1.95560   -1.03539   -2.49329     -0.1488
C    3.22200   -1.44490   -2.30819     -0.0772
C    4.46713   -0.70435   -2.68586     0.0422
H   -0.39396   -0.97620   -0.13812     0.0931
H   -0.43488    0.75032   -0.67925     0.0933
H   -0.51061    0.34390    1.06879     0.1204
H    1.92862   -0.79924    0.60433     0.1118
H    1.10340   -1.67768   -2.27112     0.0430
H    1.68107   -0.09499   -2.96934     0.0508
H    3.40667   -2.43171   -1.86622     0.0656
H    4.93149   -1.18343   -3.57346     0.0394
H    5.20550   -0.73289   -1.85771     0.0073
H    4.27903    0.35947   -2.93532     0.0009
H    3.32869    1.08087   -0.06767     0.0893
H    2.20183    1.91321    1.05095     0.1201
H    1.91076    1.99767   -0.71742     0.0957
19
FINAL HEAT OF FORMATION =  209.8834  kcal/mol
C   -0.03645    0.04340    0.07608     -0.0855
C    1.43485    0.09981    0.22379     0.4233
C    2.26669    1.31514    0.07957     -0.0854
C    1.94705   -1.01044   -2.44850     -0.1566
C    3.21362   -1.43349   -2.28856     -0.0664
C    4.45891   -0.70149   -2.68155     0.0396
H   -0.39719   -0.98420   -0.14290     0.0912
H   -0.43287    0.73867   -0.69392     0.0930
H   -0.48853    0.34435    1.05693     0.1186
H    1.94014   -0.81982    0.55636     0.1110
H    1.09431   -1.65275   -2.22830     0.0447
H    1.67425   -0.06574   -2.91763     0.0521
H    3.39619   -2.42574   -1.85750     0.0669
H    4.90962   -1.18697   -3.57273     0.0409
H    5.20643   -0.73287   -1.86165     0.0095
H    4.27507    0.36259   -2.93276     0.0026
H    3.33854    1.07564   -0.08081     0.0872
H    2.20048    1.89159    1.03874     0.1182
H    1.92086    1.99272   -0.73026     0.0951
19
FINAL HEAT OF FORMATION =  210.6942  kcal/mol
C   -0.02932    0.03378    0.06031     -0.0832
C    1.44539    0.08255    0.18728     0.4174
C    2.27401    1.30358    0.06247     -0.0832
C    1.93880   -0.98463   -2.40148     -0.1652
C    3.20538   -1.42220   -2.26907     -0.0527
C    4.45059   -0.69904   -2.67774     0.0364
H   -0.40071   -0.99167   -0.14904     0.0888
H   -0.43192    0.72848   -0.70700     0.0921
H   -0.46462    0.34286    1.04595     0.1161
H    1.95129   -0.83980    0.51015     0.1098
H    1.08573   -1.62839   -2.18616     0.0471
H    1.66828   -0.03607   -2.86442     0.0539
H    3.38525   -2.42027   -1.85014     0.0684
H    4.88764   -1.19179   -3.57192     0.0427
H    5.20698   -0.73283   -1.86615     0.0122
H    4.27106    0.36499   -2.93175     0.0048
H    3.34785    1.07168   -0.09352     0.0847
H    2.19788    1.86815    1.02766     0.1159
H    1.93053    1.98905   -0.74160     0.0939
19
FINAL HEAT OF FORMATION =  211.5998  kcal/mol
C   -0.02211    0.02440    0.04449     -0.0797
C    1.45638    0.06438    0.14795     0.4085
C    2.28069    1.29232    0.04570     -0.0800
C    1.93074   -0.95787   -2.35168     -0.1752
C    3.19730   -1.41097   -2.24979     -0.0343
C    4.44218   -0.69697   -2.67439     0.0321
H   -0.40491   -0.99829   -0.15601     0.0859
H   -0.43207    0.71978   -0.71816     0.0902
H   -0.43805    0.33982    1.03604     0.1129
H    1.96201   -0.85909    0.46670     0.1079
H    1.07777   -1.60499   -2.14524     0.0506
H    1.66305   -0.00640   -2.81025     0.0566
H    3.37381   -2.41548   -1.84423     0.0701
H    4.86565   -1.19776   -3.57087     0.0452
H    5.20714   -0.73292   -1.87103     0.0157
H    4.26709    0.36668   -2.93211     0.0076
H    3.35683    1.06932   -0.10527     0.0813
H    2.19323    1.84247    1.01784     0.1128
H    1.93971    1.98689   -0.75142     0.0919
19
FINAL HEAT OF FORMATION =  212.5697  kcal/mol
C   -0.01474    0.01536    0.02869     -0.0748
C    1.46819    0.04467    0.10423     0.3945
C    2.28656    1.28135    0.02929     -0.0754
C    1.92261   -0.92978   -2.29785     -0.1867
C    3.18939   -1.39976   -2.23073     -0.0086
C    4.43372   -0.69529   -2.67147     0.0263
H   -0.41017   -1.00370   -0.16329     0.0820
H   -0.43339    0.71270   -0.72701     0.0871
H   -0.40776    0.33550    1.02754     0.1084
H    1.97217   -0.87753    0.42733     0.1048
H    1.07033   -1.58310   -2.10606     0.0555
H    1.65823    0.02346   -2.75603     0.0604
H    3.36162   -2.41110   -1.84013     0.0724
H    4.84383   -1.20492   -3.56956     0.0484
H    5.20700   -0.73335   -1.87595     0.0203
H    4.26324    0.36796   -2.93377     0.0115
H    3.36527    1.06900   -0.11547     0.0766
H    2.18568    1.81387    1.00933     0.1086
H    1.94854    1.98629   -0.75947     0.0886
19
FINAL HEAT OF FORMATION =  213.4577  kcal/mol
C   -0.00736    0.00720    0.01365     -0.0676
C    1.48085    0.02338    0.05552     0.3725
C    2.29125    1.27103    0.01385     -0.0686
C    1.91426   -0.90075   -2.24021     -0.2001
C    3.18195   -1.38890   -2.21259     0.0286
C    4.42555   -0.69405   -2.66897     0.0179
H   -0.41667   -1.00760   -0.17068     0.0764
H   -0.43570    0.70773   -0.73221     0.0820
H   -0.37378    0.32962    1.02079     0.1021
H    1.98124   -0.89416    0.39541     0.0999
H    1.06389   -1.56376   -2.07099     0.0625
H    1.65386    0.05156   -2.70475     0.0661
H    3.34892   -2.40747   -1.83832     0.0752
H    4.82328   -1.21288   -3.56772     0.0531
H    5.20631   -0.73434   -1.88054     0.0268
H    4.25978    0.36905   -2.93652     0.0170
H    3.37276    1.07095   -0.12335     0.0700
H    2.17492    1.78278    1.00251     0.1028
H    1.95679    1.98716   -0.76497     0.0834
19
FINAL HEAT OF FORMATION =  213.919  kcal/mol
C        0.0000    0.0000    0.000      -0.0585
C        1.4947    0.0000    0.000      0.3438
C        2.2943    1.2616    0.000      -0.0604
C        1.9052   -0.8704   -2.177      -0.2127
C        3.1752   -1.3787   -2.196      0.0740
C        4.4179   -0.6932   -2.666      0.0077
H       -0.4243   -1.0086   -0.179      0.0698
H       -0.4388    0.7078   -0.733      0.0753
H       -0.3361    0.3208    1.016      0.0949
H        1.9886   -0.9070    0.375      0.0930
H        1.0586   -1.5482   -2.041      0.0704
H        1.6495    0.0753   -2.659      0.0729
H        3.3365   -2.4049   -1.838      0.0784
H        4.8062   -1.2212   -3.565      0.0586
H        5.2045   -0.7363   -1.884      0.0346
H        4.2573    0.3684   -2.939      0.0234
H        3.3791    1.0750   -0.128      0.0618
H        2.1614    1.7495    0.996      0.0963
H        1.9637    1.9904   -0.768      0.0768
19
FINAL HEAT OF FORMATION =  213.9187  kcal/mol
C    0.00084   -0.00072   -0.00149      -0.0545
C    1.49628   -0.00272   -0.00650      0.3300
C    2.29465    1.26057   -0.00148      -0.0565
C    1.90412   -0.86695   -2.17023      -0.2172
C    3.17451   -1.37755   -2.19434      0.0947
C    4.41707   -0.69306   -2.66675      0.0030
H   -0.42514   -1.00886   -0.17971      0.0667
H   -0.43915    0.70707   -0.73357      0.0724
H   -0.33200    0.32067    1.01622      0.0916
H    1.98921   -0.90826    0.37300      0.0897
H    1.05802   -1.54662   -2.03886      0.0738
H    1.64915    0.07768   -2.65519      0.0757
H    3.33491   -2.40470   -1.83873      0.0798
H    4.80406   -1.22205   -3.56496      0.0611
H    5.20427   -0.73657   -1.88453      0.0382
H    4.25701    0.36853   -2.93962      0.0264
H    3.37967    1.07544   -0.12896      0.0581
H    2.15966    1.74580    0.99647      0.0933
H    1.96452    1.99069   -0.76890      0.0738
19
FINAL HEAT OF FORMATION =  212.791  kcal/mol
C    0.00925   -0.00725   -0.01501     -0.0391
C    1.51308   -0.03166   -0.07746     0.2757
C    2.29729    1.24994   -0.01478     -0.0423
C    1.89202   -0.83110   -2.09438     -0.2280
C    3.16846   -1.36618   -2.17544     0.1719
C    4.40865   -0.69214   -2.66535     -0.0147
H   -0.43237   -1.01136   -0.17433     0.0551
H   -0.44308    0.69750   -0.74151     0.0614
H   -0.28994    0.32446    1.00749     0.0799
H    1.99316   -0.91715    0.36301     0.0764
H    1.05390   -1.53339   -2.01815     0.0846
H    1.64571    0.09861   -2.61682     0.0851
H    3.31935   -2.40268   -1.84079     0.0848
H    4.78370   -1.23083   -3.56387     0.0707
H    5.20337   -0.74034   -1.88994     0.0519
H    4.25454    0.36891   -2.94277     0.0373
H    3.38571    1.07966   -0.13054     0.0440
H    2.14192    1.70744    0.99099     0.0828
H    1.97292    1.99362   -0.77055     0.0625
19
FINAL HEAT OF FORMATION =  207.0955  kcal/mol
C    0.01945   -0.01307   -0.02768     -0.0148
C    1.53358   -0.06714   -0.16855     0.1814
C    2.29773    1.23843   -0.02738     -0.0199
C    1.87549   -0.78773   -1.99981     -0.2239
C    3.16406   -1.35469   -2.15594     0.2897
C    4.39954   -0.69170   -2.66456     -0.0430
H   -0.43940   -1.01152   -0.17126     0.0376
H   -0.44698    0.69273   -0.74327     0.0444
H   -0.24107    0.32366    1.00043     0.0627
H    1.99251   -0.91620    0.36493     0.0547
H    1.05414   -1.52236   -2.00843     0.0945
H    1.64344    0.11216   -2.58784     0.0940
H    3.30119   -2.40302   -1.84920     0.0924
H    4.76755   -1.24016   -3.56162     0.0858
H    5.20073   -0.74596   -1.89357     0.0748
H    4.25275    0.36929   -2.94585     0.0544
H    3.38994    1.08444   -0.13011     0.0220
H    2.12089    1.66402    0.98552     0.0675
H    1.98020    1.99772   -0.76948     0.0455
19
FINAL HEAT OF FORMATION =  196.411  kcal/mol
C    0.03167   -0.01815   -0.03950     0.0096
C    1.55383   -0.10189   -0.26170     0.0739
C    2.29627    1.22557   -0.03929     0.0023
C    1.85717   -0.74368   -1.90383     -0.1813
C    3.16188   -1.34334   -2.13544     0.3892
C    4.38959   -0.69173   -2.66447     -0.0697
H   -0.44384   -1.01094   -0.16756     0.0218
H   -0.44987    0.69023   -0.74202     0.0292
H   -0.19002    0.32171    0.99374     0.0474
H    1.98810   -0.90700    0.36594     0.0352
H    1.06081   -1.51036   -2.00680     0.0936
H    1.64439    0.11734   -2.56680     0.0935
H    3.27969   -2.40500   -1.86474     0.0997
H    4.75530   -1.24879   -3.55878     0.1002
H    5.19665   -0.75217   -1.89586     0.0990
H    4.25119    0.36991   -2.94823     0.0708
H    3.39237    1.08752   -0.12854     0.0012
H    2.09882    1.61880    0.97986     0.0541
H    1.98554    2.00164   -0.76633     0.0304
19
FINAL HEAT OF FORMATION =  189.1178  kcal/mol
C    0.04786   -0.02424   -0.05397     0.0247
C    1.57054   -0.12792   -0.33331     -0.0033
C    2.29453    1.20931   -0.05387     0.0149
C    1.84296   -0.70641   -1.82982     -0.1271
C    3.15845   -1.32922   -2.10915     0.4288
C    4.37648   -0.69166   -2.66350     -0.0835
H   -0.44336   -1.01147   -0.16496     0.0146
H   -0.44957    0.68839   -0.74070     0.0223
H   -0.13282    0.31773    0.98521     0.0389
H    1.98596   -0.90088    0.35626     0.0284
H    1.06891   -1.49342   -2.00278     0.0874
H    1.64814    0.12516   -2.54497     0.0884
H    3.25266   -2.40296   -1.87795     0.1036
H    4.73683   -1.25890   -3.55447     0.1078
H    5.19101   -0.75643   -1.89947     0.1127
H    4.24726    0.37036   -2.95088     0.0798
H    3.39407    1.08712   -0.12855     -0.0091
H    2.07627    1.56771    0.97251     0.0467
H    1.98882    2.00377   -0.76276     0.0239
19
FINAL HEAT OF FORMATION =  187.9513  kcal/mol
C    0.06289   -0.03394   -0.06817     0.0265
C    1.58069   -0.14003   -0.35273     -0.0219
C    2.30088    1.19438   -0.06778     0.0156
C    1.83554   -0.68479   -1.81871     -0.1154
C    3.15209   -1.31442   -2.07491     0.4331
C    4.35847   -0.68943   -2.65826     -0.0870
H   -0.43311   -1.01936   -0.17466     0.0141
H   -0.43915    0.68126   -0.74893     0.0221
H   -0.10472    0.30746    0.97342     0.0369
H    1.99254   -0.90931    0.34593     0.0292
H    1.06411   -1.47039   -2.02006     0.0889
H    1.65439    0.14767   -2.53813     0.0874
H    3.24344   -2.38314   -1.82058     0.1049
H    4.69370   -1.27229   -3.55003     0.1107
H    5.19140   -0.75175   -1.91406     0.1142
H    4.23124    0.36978   -2.95694     0.0816
H    3.40120    1.07901   -0.14319     -0.0104
H    2.08065    1.53758    0.96342     0.0452
H    1.99165    1.99682   -0.76612     0.0242
19
FINAL HEAT OF FORMATION =  187.5991  kcal/mol
C    0.06602   -0.04322   -0.07417     0.0270
C    1.58213   -0.14433   -0.35928     -0.0265
C    2.31222    1.18433   -0.07322     0.0154
C    1.83088   -0.67092   -1.83024     -0.1142
C    3.15186   -1.30311   -2.04216     0.4322
C    4.34575   -0.68943   -2.65926     -0.0879
H   -0.42605   -1.03040   -0.18401     0.0140
H   -0.43804    0.67206   -0.75340     0.0223
H   -0.10324    0.29484    0.96815     0.0370
H    1.99346   -0.91845    0.33475     0.0288
H    1.05916   -1.45132   -2.05022     0.0930
H    1.66297    0.16612   -2.54620     0.0863
H    3.25911   -2.35060   -1.71683     0.1062
H    4.65047   -1.28675   -3.55344     0.1133
H    5.20090   -0.74479   -1.94147     0.1122
H    4.21281    0.36526   -2.97165     0.0817
H    3.41124    1.06382   -0.16038     -0.0112
H    2.10427    1.52261    0.96200     0.0455
H    2.00032    1.99243   -0.76384     0.0249
19
FINAL HEAT OF FORMATION =  187.4593  kcal/mol
C    0.06154   -0.04574   -0.07957     0.0277
C    1.57751   -0.14582   -0.36196     -0.0295
C    2.31589    1.17673   -0.06888     0.0154
C    1.83330   -0.66242   -1.83389     -0.1131
C    3.15989   -1.29102   -2.01663     0.4315
C    4.34043   -0.69569   -2.67498     -0.0881
H   -0.42929   -1.03304   -0.19436     0.0139
H   -0.44177    0.67170   -0.75697     0.0225
H   -0.10964    0.28818    0.96375     0.0369
H    1.98365   -0.92447    0.33064     0.0283
H    1.06730   -1.44562   -2.06523     0.0961
H    1.67034    0.17418   -2.55056     0.0854
H    3.28311   -2.31608   -1.63124     0.1066
H    4.61227   -1.31278   -3.56711     0.1150
H    5.21738   -0.74262   -1.98441     0.1105
H    4.20343    0.35302   -3.00556     0.0820
H    3.41376    1.05137   -0.16491     -0.0122
H    2.11698    1.50661    0.97073     0.0455
H    2.00359    1.99250   -0.75017     0.0255
19
FINAL HEAT OF FORMATION =  187.4407  kcal/mol
C    0.06025   -0.04542   -0.08104     0.0278
C    1.57648   -0.14597   -0.36163     -0.0298
C    2.31562    1.17580   -0.06697     0.0155
C    1.83454   -0.66155   -1.83333     -0.1129
C    3.16201   -1.28915   -2.01310     0.4315
C    4.33986   -0.69727   -2.67927     -0.0881
H   -0.43080   -1.03247   -0.19715     0.0138
H   -0.44198    0.67268   -0.75854     0.0225
H   -0.11204    0.28783    0.96231     0.0369
H    1.98115   -0.92519    0.33119     0.0283
H    1.06993   -1.44585   -2.06597     0.0966
H    1.67162    0.17468   -2.55034     0.0852
H    3.28808   -2.31052   -1.61895     0.1067
H    4.60611   -1.31811   -3.57058     0.1152
H    5.22052   -0.74237   -1.99343     0.1102
H    4.20196    0.35023   -3.01333     0.0820
H    3.41339    1.05004   -0.16385     -0.0123
H    2.11745    1.50422    0.97324     0.0455
H    2.00338    1.99272   -0.74690     0.0256

/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
 Dr. Jeff Gosper                                         
 Dept. of Chemistry		                        
 BRUNEL University                                     
 Uxbridge Middx UB8 3PH, UK                            
 voice:  01895 274000 x2187                            
 facsim: 01895 256844                                  
 internet/email/work:   [email-masked]     
 internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg 
Re_View's Home page (A molecular display/animation/analysis program):
   http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm
\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/