25
HEAT OF FORMATION = 38.45792 KCAL = 160.90796 KJ; FOR REACTION COORDINATE = 3.00000 ANGSTROMS
C                0.5960      0.8782      0.2289
C                2.1185      0.8782      0.2289
C                0.1086      2.3223      0.2289
C                0.0565      0.1747     -1.0338
C                0.1024      0.1825      1.4893
H               -0.0899      0.9266     -1.8575
C                0.9193     -0.9681     -1.5324
H                2.5188     -0.1550      0.3631
H                2.5081      1.2972     -0.7301
H                2.4959      1.5138      1.0673
H               -1.0038      2.3574      0.1372
H                0.4049      2.8293      1.1789
H                0.5581      2.8842     -0.6251
O               -1.2316     -0.4294     -0.7222
H               -1.0859     -2.6245      1.3175
H               -1.9053      0.2186     -0.9535
O               -1.9468     -2.2871      0.9324
H               -1.9094     -1.2735      1.0371
H               -1.8866     -2.4294     -0.0651
H                0.3913     -1.5133     -2.3526
H                1.8818     -0.5680     -1.9348
H                1.1446     -1.6876     -0.7097
H                0.6532      0.5691      2.3818
H               -0.9890      0.3745      1.6416
H                0.2749     -0.9210      1.4163
25
HEAT OF FORMATION = 38.48597 KCAL = 161.02531 KJ; FOR REACTION COORDINATE = 2.75000 ANGSTROMS
C                0.6011      0.8682      0.2391
C                2.1242      0.8682      0.2391
C                0.1274      2.3176      0.2391
C                0.0602      0.1779     -1.0314
C                0.1045      0.1685      1.4943
H               -0.1084      0.9384     -1.8421
C                0.9278     -0.9490     -1.5546
H                2.5250     -0.1662      0.3611
H                2.5139      1.2989     -0.7147
H                2.5004      1.4937      1.0858
H               -0.9846      2.3633      0.1498
H                0.4300      2.8224      1.1882
H                0.5807      2.8745     -0.6162
O               -1.2184     -0.4441     -0.7003
H               -1.0279     -2.4739      1.1453
H               -1.9020      0.1787     -0.9680
O               -1.9829     -2.2713      0.9093
H               -2.0797     -1.2761      1.0810
H               -2.0324     -2.3553     -0.0963
H                0.4000     -1.4831     -2.3821
H                1.8862     -0.5356     -1.9530
H                1.1608     -1.6819     -0.7458
H                0.6275      0.5769      2.3936
H               -0.9947      0.3290      1.6254
H                0.3077     -0.9299      1.4318
25
HEAT OF FORMATION = 38.60481 KCAL = 161.52252 KJ; FOR REACTION COORDINATE = 2.50000 ANGSTROMS
C                0.6017      0.8623      0.2517
C                2.1262      0.8623      0.2517
C                0.1392      2.3153      0.2517
C                0.0697      0.1804     -1.0280
C                0.1041      0.1573      1.5017
H               -0.1071      0.9460     -1.8315
C                0.9427     -0.9369     -1.5614
H                2.5273     -0.1733      0.3630
H                2.5156      1.3029     -0.6975
H                2.5026      1.4782      1.1051
H               -0.9727      2.3697      0.1654
H                0.4478      2.8183      1.1998
H                0.5943      2.8683     -0.6051
O               -1.2049     -0.4541     -0.6950
H               -1.0109     -2.3096      0.9691
H               -1.8919      0.1616     -0.9696
O               -2.0141     -2.2598      0.8805
H               -2.2244     -1.2876      1.0643
H               -2.1899     -2.3761     -0.1051
H                0.4193     -1.4628     -2.3969
H                1.9013     -0.5163     -1.9519
H                1.1745     -1.6786     -0.7602
H                0.5883      0.5977      2.4079
H               -1.0035      0.2714      1.6058
H                0.3562     -0.9316      1.4583
25
HEAT OF FORMATION = 38.57820 KCAL = 161.41117 KJ; FOR REACTION COORDINATE = 2.25000 ANGSTROMS
C                0.6060      0.8578      0.2534
C                2.1310      0.8578      0.2534
C                0.1481      2.3124      0.2534
C                0.0726      0.1813     -1.0298
C                0.1139      0.1505      1.5038
H               -0.1063      0.9471     -1.8320
C                0.9391     -0.9403     -1.5635
H                2.5321     -0.1785      0.3575
H                2.5201      1.3046     -0.6930
H                2.5075      1.4679      1.1109
H               -0.9642      2.3696      0.1745
H                0.4635      2.8167      1.1986
H                0.5992      2.8619     -0.6079
O               -1.2012     -0.4494     -0.6880
H               -1.0210     -2.1202      0.8081
H               -1.8830      0.2008     -0.8846
O               -2.0246     -2.2550      0.8690
H               -2.3753     -1.3498      1.1329
H               -2.3180     -2.3837     -0.0845
H                0.4153     -1.4597     -2.4028
H                1.9026     -0.5256     -1.9480
H                1.1612     -1.6861     -0.7631
H                0.5645      0.6226      2.4114
H               -0.9991      0.2202      1.5897
H                0.4121     -0.9275      1.4820
25
HEAT OF FORMATION = 38.52795 KCAL = 161.20095 KJ; FOR REACTION COORDINATE = 2.00000 ANGSTROMS
C                0.6070      0.8626      0.2491
C                2.1318      0.8626      0.2491
C                0.1412      2.3139      0.2491
C                0.0758      0.1799     -1.0327
C                0.1200      0.1553      1.5022
H               -0.0922      0.9394     -1.8435
C                0.9319     -0.9576     -1.5486
H                2.5322     -0.1737      0.3576
H                2.5207      1.3050     -0.6994
H                2.5086      1.4761      1.1039
H               -0.9723      2.3656      0.1833
H                0.4659      2.8242      1.1879
H                0.5788      2.8631     -0.6193
O               -1.2041     -0.4344     -0.6974
H               -1.0693     -1.9104      0.6455
H               -1.8596      0.2695     -0.7435
O               -2.0032     -2.2661      0.8737
H               -2.5183     -1.4574      1.1607
H               -2.3955     -2.5445     -0.0051
H                0.4075     -1.4790     -2.3862
H                1.9022     -0.5567     -1.9308
H                1.1407     -1.6972     -0.7388
H                0.5615      0.6398      2.4079
H               -0.9941      0.2080      1.5865
H                0.4361     -0.9179      1.4900
25
HEAT OF FORMATION = 39.53365 KCAL = 165.40879 KJ; FOR REACTION COORDINATE = 1.75000 ANGSTROMS
C                0.6161      0.8731      0.2443
C                2.1396      0.8731      0.2443
C                0.1348      2.3188      0.2443
C                0.0960      0.1791     -1.0337
C                0.1183      0.1669      1.4949
H                0.0514      0.9135     -1.8848
C                0.8687     -1.0558     -1.4449
H                2.5368     -0.1606      0.3849
H                2.5287      1.2841     -0.7182
H                2.5184      1.5125      1.0789
H               -0.9787      2.3654      0.1757
H                0.4512      2.8284      1.1867
H                0.5718      2.8744     -0.6203
O               -1.2580     -0.2880     -0.7802
H               -1.3636     -1.5253      0.4528
H               -1.7978      0.4937     -0.6056
O               -1.9527     -2.2863      0.8805
H               -2.6953     -2.4585      0.2400
H               -1.3995     -3.1116      0.9086
H                0.3436     -1.5733     -2.2846
H                1.8891     -0.7604     -1.7922
H                0.9719     -1.7658     -0.5894
H                0.6183      0.5965      2.3979
H               -0.9858      0.2945      1.6157
H                0.3569     -0.9253      1.4511
25
HEAT OF FORMATION = 42.40166 KCAL = 177.40853 KJ; FOR REACTION COORDINATE = 1.55000 ANGSTROMS
C                0.6114      0.8818      0.2424
C                2.1357      0.8818      0.2424
C                0.1275      2.3265      0.2424
C                0.0977      0.1867     -1.0297
C                0.1192      0.1750      1.4958
H               -0.0325      0.9216     -1.8693
C                0.8881     -1.0195     -1.4752
H                2.5339     -0.1519      0.3790
H                2.5243      1.2986     -0.7180
H                2.5123      1.5182      1.0804
H               -0.9858      2.3696      0.1654
H                0.4372      2.8341      1.1882
H                0.5686      2.8860     -0.6178
O               -1.2738     -0.3565     -0.7659
H               -1.3125     -1.4730      0.3085
H               -1.8126      0.3862     -0.4604
O               -1.9465     -2.2813      0.8859
H               -2.6537     -2.5777      0.2661
H               -1.3669     -3.0612      1.0462
H                0.3475     -1.5507     -2.2971
H                1.8845     -0.6901     -1.8622
H                1.0498     -1.7291     -0.6283
H                0.6384      0.5933      2.3936
H               -0.9802      0.3187      1.6376
H                0.3420     -0.9203      1.4442
25
HEAT OF FORMATION = 43.20252 KCAL = 180.75936 KJ; FOR REACTION COORDINATE = 1.45000 ANGSTROMS
C                0.6094      0.8818      0.2464
C                2.1347      0.8818      0.2464
C                0.1277      2.3271      0.2464
C                0.1002      0.1896     -1.0277
C                0.1179      0.1735      1.4992
H               -0.0623      0.9259     -1.8608
C                0.8982     -1.0039     -1.4887
H                2.5331     -0.1521      0.3802
H                2.5274      1.3017     -0.7109
H                2.5103      1.5157      1.0868
H               -0.9854      2.3723      0.1669
H                0.4351      2.8328      1.1941
H                0.5727      2.8869     -0.6118
O               -1.2724     -0.3770     -0.7597
H               -1.2906     -1.4286      0.2383
H               -1.8127      0.3489     -0.4119
O               -1.9552     -2.2778      0.8766
H               -2.6613     -2.6027      0.2787
H               -1.3770     -3.0469      1.0609
H                0.3542     -1.5390     -2.3060
H                1.8847     -0.6585     -1.8883
H                1.0826     -1.7150     -0.6476
H                0.6461      0.5848      2.3954
H               -0.9790      0.3254      1.6508
H                0.3324     -0.9231      1.4433
25
HEAT OF FORMATION = 42.02033 KCAL = 175.81307 KJ; FOR REACTION COORDINATE = 1.35000 ANGSTROMS
C                0.6089      0.8789      0.2532
C                2.1340      0.8789      0.2532
C                0.1304      2.3258      0.2532
C                0.1009      0.1925     -1.0243
C                0.1162      0.1683      1.5040
H               -0.0845      0.9339     -1.8496
C                0.9066     -0.9883     -1.5030
H                2.5326     -0.1555      0.3835
H                2.5256      1.3037     -0.7023
H                2.5084      1.5092      1.0971
H               -0.9825      2.3735      0.1727
H                0.4375      2.8292      1.2023
H                0.5774      2.8855     -0.6038
O               -1.2653     -0.3889     -0.7603
H               -1.2721     -1.3766      0.1600
H               -1.8145      0.3220     -0.3848
O               -1.9682     -2.2738      0.8665
H               -2.6847     -2.6210      0.3030
H               -1.3973     -3.0371      1.0708
H                0.3606     -1.5247     -2.3185
H                1.8834     -0.6258     -1.9122
H                1.1114     -1.7028     -0.6696
H                0.6497      0.5735      2.4000
H               -0.9790      0.3260      1.6612
H                0.3239     -0.9293      1.4448
25
HEAT OF FORMATION = 39.23560 KCAL = 164.16175 KJ; FOR REACTION COORDINATE = 1.25000 ANGSTROMS
C                0.6198      0.8721      0.2531
C                2.1448      0.8721      0.2531
C                0.1381      2.3175      0.2531
C                0.1157      0.1839     -1.0242
C                0.1239      0.1565      1.4999
H               -0.0403      0.9207     -1.8615
C                0.9002     -1.0211     -1.4761
H                2.5421     -0.1622      0.3897
H                2.5366      1.2917     -0.7047
H                2.5179      1.5068      1.0943
H               -0.9748      2.3645      0.1714
H                0.4426      2.8207      1.2034
H                0.5865      2.8802     -0.6014
O               -1.2657     -0.3557     -0.7852
H               -1.3153     -1.2601      0.0763
H               -1.8067      0.3752     -0.4246
O               -1.9490     -2.2873      0.8650
H               -2.7836     -1.9904      1.2588
H               -2.1833     -3.0497      0.3119
H                0.3519     -1.5598     -2.2887
H                1.8875     -0.6827     -1.8818
H                1.0839     -1.7270     -0.6298
H                0.6541      0.5598      2.3988
H               -0.9718      0.3170      1.6531
H                0.3286     -0.9414      1.4408
25
HEAT OF FORMATION = 33.21523 KCAL = 138.97254 KJ; FOR REACTION COORDINATE = 1.15000 ANGSTROMS
C                0.6481      0.8623      0.2448
C                2.1713      0.8623      0.2448
C                0.1519      2.3037      0.2448
C                0.1614      0.1592     -1.0262
C                0.1309      0.1528      1.4876
H                0.2101      0.8395     -1.9247
C                0.7473     -1.1986     -1.3073
H                2.5645     -0.1696      0.4119
H                2.5651      1.2533     -0.7243
H                2.5450      1.5189      1.0689
H               -0.9638      2.3518      0.2418
H                0.5145      2.8257      1.1649
H                0.5409      2.8550     -0.6455
O               -1.3185     -0.0993     -0.9210
H               -1.6063     -0.8304     -0.0812
H               -1.7627      0.7452     -0.6698
O               -1.8762     -2.3275      0.8722
H               -2.5640     -2.4237      1.5402
H               -1.8469     -3.1833      0.4304
H                0.2595     -1.6556     -2.2046
H                1.8413     -1.0838     -1.5192
H                0.6191     -1.8885     -0.4363
H                0.6498      0.5549      2.3931
H               -0.9665      0.3227      1.6199
H                0.3176     -0.9483      1.4383
25
HEAT OF FORMATION = 27.99119 KCAL = 117.11513 KJ; FOR REACTION COORDINATE = 1.05000 ANGSTROMS
C                0.6473      0.8642      0.2445
C                2.1712      0.8642      0.2445
C                0.1470      2.3037      0.2445
C                0.1646      0.1606     -1.0260
C                0.1327      0.1538      1.4886
H                0.1946      0.8408     -1.9247
C                0.7436     -1.1968     -1.3122
H                2.5639     -0.1682      0.4093
H                2.5654      1.2581     -0.7231
H                2.5435      1.5189      1.0708
H               -0.9689      2.3475      0.2311
H                0.4995      2.8235      1.1700
H                0.5424      2.8598     -0.6400
O               -1.3303     -0.1023     -0.9169
H               -1.5908     -0.7698     -0.1494
H               -1.7791      0.7486     -0.6799
O               -1.8678     -2.3327      0.8693
H               -2.5426     -2.4247      1.5503
H               -1.7224     -3.2292      0.5496
H                0.2366     -1.6602     -2.1957
H                1.8325     -1.0794     -1.5506
H                0.6379     -1.8821     -0.4346
H                0.6623      0.5490      2.3909
H               -0.9617      0.3346      1.6296
H                0.3095     -0.9484      1.4330
25
HEAT OF FORMATION = 27.32853 KCAL = 114.34259 KJ; FOR REACTION COORDINATE = 1.55000 ANGSTROMS
C                0.6505      0.8644      0.2437
C                2.1754      0.8644      0.2437
C                0.1498      2.3040      0.2437
C                0.1735      0.1624     -1.0260
C                0.1373      0.1544      1.4887
H                0.1797      0.8414     -1.9240
C                0.7376     -1.1973     -1.3135
H                2.5677     -0.1687      0.4048
H                2.5700      1.2622     -0.7221
H                2.5470      1.5161      1.0727
H               -0.9660      2.3470      0.2445
H                0.5138      2.8277      1.1625
H                0.5341      2.8565     -0.6479
O               -1.3485     -0.1053     -0.9051
H               -1.5924     -0.7418     -0.1714
H               -1.7939      0.7489     -0.6731
O               -1.8634     -2.3329      0.8619
H               -2.5293     -2.4285      1.5507
H               -1.7071     -3.2292      0.5478
H                0.2331     -1.6526     -2.2029
H                1.8300     -1.0906     -1.5437
H                0.6207     -1.8859     -0.4395
H                0.6783      0.5385      2.3889
H               -0.9542      0.3457      1.6373
H                0.2994     -0.9497      1.4265
25
HEAT OF FORMATION = 31.29729 KCAL = 130.94786 KJ; FOR REACTION COORDINATE = 1.75000 ANGSTROMS
C                0.6937      0.8563      0.2340
C                2.2243      0.8563      0.2340
C                0.2002      2.2984      0.2340
C                0.2538      0.1552     -1.0283
C                0.1883      0.1490      1.4841
H                0.2027      0.8014     -1.9376
C                0.6083     -1.2643     -1.2542
H                2.6174     -0.1793      0.3742
H                2.6208      1.2785     -0.7203
H                2.5892      1.4909      1.0792
H               -0.9136      2.3459      0.2908
H                0.6104      2.8340      1.1263
H                0.5428      2.8356     -0.6834
O               -1.4822     -0.0239     -0.8982
H               -1.7701     -0.6104     -0.1587
H               -1.8557      0.8570     -0.6928
O               -1.8241     -2.3339      0.8228
H               -1.9371     -2.4793      1.7676
H               -2.2259     -3.1075      0.4137
H                0.1767     -1.6366     -2.2184
H                1.7270     -1.3578     -1.3059
H                0.2370     -1.9224     -0.4230
H                0.6779      0.5927      2.3863
H               -0.9169      0.2721      1.5936
H                0.4238     -0.9428      1.4545
25
HEAT OF FORMATION = 36.06775 KCAL = 150.90748 KJ; FOR REACTION COORDINATE = 2.00000 ANGSTROMS
C                0.7419      0.8518      0.2256
C                2.2784      0.8518      0.2256
C                0.2478      2.2930      0.2256
C                0.3218      0.1550     -1.0258
C                0.2466      0.1325      1.4740
H                0.1434      0.7926     -1.9197
C                0.5266     -1.2755     -1.2272
H                2.6731     -0.1852      0.3465
H                2.6767      1.2979     -0.7170
H                2.6342      1.4707      1.0865
H               -0.8680      2.3279      0.2258
H                0.6122      2.8152      1.1448
H                0.6311      2.8446     -0.6667
O               -1.6683      0.0150     -0.8845
H               -1.9740     -0.5452     -0.1488
H               -2.0587      0.8855     -0.7208
O               -1.7672     -2.3372      0.8084
H               -1.7878     -2.4822      1.7597
H               -2.2849     -3.0643      0.4470
H                0.1919     -1.6072     -2.2434
H                1.6183     -1.5253     -1.1021
H               -0.0343     -1.8799     -0.4537
H                0.6589      0.6380      2.3818
H               -0.8687      0.1601      1.5292
H                0.5761     -0.9351      1.4764
25
HEAT OF FORMATION = 37.35153 KCAL = 156.27878 KJ; FOR REACTION COORDINATE = 2.25000 ANGSTROMS
C                0.7976      0.8415      0.2046
C                2.3351      0.8415      0.2046
C                0.3066      2.2848      0.2046
C                0.3655      0.1497     -1.0334
C                0.2952      0.1142      1.4475
H                0.0259      0.7795     -1.8845
C                0.4957     -1.2723     -1.2271
H                2.7310     -0.1986      0.2877
H                2.7335      1.3231     -0.7203
H                2.6851      1.4306      1.0888
H               -0.8073      2.3122      0.1233
H                0.6063      2.7847      1.1582
H                0.7492      2.8546     -0.6477
O               -1.8726      0.0576     -0.8218
H               -2.1753     -0.4848     -0.0791
H               -2.4494      0.8293     -0.8231
O               -1.7139     -2.3334      0.8240
H               -1.5883     -2.4893      1.7654
H               -2.3120     -3.0361      0.5487
H                0.5646     -1.5598     -2.3092
H                1.3483     -1.7194     -0.6479
H               -0.4493     -1.7703     -0.8140
H                0.7040      0.6144      2.3594
H               -0.8211      0.1443      1.4884
H                0.6205     -0.9546      1.4437
25
HEAT OF FORMATION = 37.52548 KCAL = 157.00661 KJ; FOR REACTION COORDINATE = 2.50000 ANGSTROMS
C                0.8414      0.8675      0.1709
C                2.3767      0.8675      0.1709
C                0.3352      2.3047      0.1709
C                0.3814      0.1589     -1.0425
C                0.3392      0.1376      1.4178
H               -0.0967      0.7641     -1.8450
C                0.5055     -1.2565     -1.2267
H                2.7746     -0.1745      0.2093
H                2.7730      1.3888     -0.7330
H                2.7262      1.4190      1.0793
H               -0.7814      2.3188      0.1261
H                0.6615      2.8188      1.1080
H                0.7446      2.8683     -0.7019
O               -2.0982     -0.0279     -0.7848
H               -2.3748     -0.5754     -0.0389
H               -2.8989      0.4227     -1.0704
O               -1.6132     -2.3255      0.9040
H               -1.4260     -2.4106      1.8442
H               -2.1999     -3.0651      0.7138
H                0.5308     -1.5690     -2.3040
H                1.3499     -1.7262     -0.6565
H               -0.4626     -1.7009     -0.7833
H                0.6587      0.7050      2.3257
H               -0.7770      0.0716      1.4016
H                0.7579     -0.8964      1.4690
25
HEAT OF FORMATION = 38.46028 KCAL = 160.91782 KJ; FOR REACTION COORDINATE = 2.75000 ANGSTROMS
C                0.8860      0.8802      0.1593
C                2.4204      0.8802      0.1593
C                0.3783      2.3179      0.1593
C                0.4251      0.1713     -1.0524
C                0.3756      0.1514      1.4038
H               -0.0368      0.7831     -1.8599
C                0.4878     -1.2460     -1.2212
H                2.8171     -0.1630      0.1670
H                2.8144      1.4267     -0.7306
H                2.7704      1.4037      1.0837
H               -0.7388      2.3340      0.1479
H                0.7327      2.8406      1.0814
H                0.7627      2.8731     -0.7301
O               -2.2938     -0.0931     -0.7359
H               -2.5491     -0.6511      0.0090
H               -3.1276      0.2350     -1.0864
O               -1.5648     -2.3139      0.8978
H               -1.3643     -2.3455      1.8387
H               -2.1117     -3.0921      0.7471
H                0.5392     -1.5747     -2.2929
H                1.2707     -1.7619     -0.6070
H               -0.5330     -1.6187     -0.8196
H                0.6529      0.7407      2.3116
H               -0.7379      0.0489      1.3587
H                0.8257     -0.8676      1.4806
25
HEAT OF FORMATION = 39.17132 KCAL = 163.89278 KJ; FOR REACTION COORDINATE = 3.00000 ANGSTROMS
C                0.9432      0.8533      0.1552
C                2.4825      0.8533      0.1552
C                0.4323      2.2914      0.1552
C                0.5304      0.1739     -1.0884
C                0.4365      0.1226      1.3930
H                0.3998      0.8209     -1.9858
C                0.2801     -1.2222     -1.2170
H                2.8781     -0.1902      0.1513
H                2.8802      1.4127     -0.7250
H                2.8258      1.3655      1.0886
H               -0.6851      2.3017      0.1470
H                0.7862      2.8123      1.0787
H                0.8145      2.8507     -0.7323
O               -2.4096      0.0079     -0.5150
H               -2.6304     -0.5481      0.2426
H               -3.2632      0.2859     -0.8618
O               -1.5404     -2.3493      0.7240
H               -1.3282     -2.4471      1.6578
H               -2.0965     -3.1108      0.5290
H                0.4684     -1.6283     -2.2457
H                0.7554     -1.8692     -0.4326
H               -0.8610     -1.3291     -1.0307
H                0.6478      0.7393      2.3006
H               -0.6671     -0.0457      1.3154
H                0.9442     -0.8652      1.5121
25
HEAT OF FORMATION = 39.41032 KCAL = 164.89280 KJ; FOR REACTION COORDINATE = 3.25000 ANGSTROMS
C                1.0032      0.8368      0.1255
C                2.5417      0.8368      0.1255
C                0.5010      2.2804      0.1255
C                0.5852      0.1719     -1.1237
C                0.4925      0.1099      1.3619
H                0.6147      0.8016     -2.0426
C                0.1462     -1.1736     -1.2424
H                2.9379     -0.2064      0.1201
H                2.9396      1.3975     -0.7537
H                2.8853      1.3464      1.0602
H               -0.6160      2.2995      0.1401
H                0.8777      2.7999      1.0409
H                0.8702      2.8324     -0.7720
O               -2.5589      0.0076     -0.3174
H               -2.7385     -0.5536      0.4463
H               -3.4300      0.2546     -0.6433
O               -1.5134     -2.3447      0.6656
H               -1.2854     -2.4419      1.5958
H               -2.0870     -3.0972      0.4868
H                0.2758     -1.6144     -2.2648
H                0.5157     -1.8738     -0.4438
H               -1.0022     -1.1260     -1.0507
H                0.6959      0.7288      2.2698
H               -0.6108     -0.0617      1.2783
H                1.0015     -0.8767      1.4849
25
HEAT OF FORMATION = 39.88715 KCAL = 166.88783 KJ; FOR REACTION COORDINATE = 3.50000 ANGSTROMS
C                1.0559      0.8373      0.1030
C                2.5927      0.8373      0.1030
C                0.5521      2.2826      0.1030
C                0.6294      0.1856     -1.1504
C                0.5373      0.1115      1.3354
H                0.7605      0.7923     -2.0764
C                0.0596     -1.1074     -1.2690
H                2.9885     -0.2061      0.0968
H                2.9908      1.3976     -0.7765
H                2.9376      1.3458      1.0379
H               -0.5644      2.3036      0.1257
H                0.9367      2.8004      1.0163
H                0.9178      2.8336     -0.7965
O               -2.7194     -0.0674     -0.1648
H               -2.8613     -0.6431      0.5947
H               -3.6063      0.1391     -0.4756
O               -1.4722     -2.3381      0.6254
H               -1.2370     -2.4112      1.5561
H               -2.0567     -3.0874      0.4702
H                0.1023     -1.5425     -2.3001
H                0.4085     -1.8526     -0.4979
H               -1.0682     -0.9775     -1.0026
H                0.7613      0.7153      2.2486
H               -0.5706     -0.0357      1.2602
H                1.0243     -0.8882      1.4437
25
HEAT OF FORMATION = 39.73235 KCAL = 166.24014 KJ; FOR REACTION COORDINATE = 100.00000 DEG
C                0.8385      0.9740      0.0351
C                2.3565      0.9740      0.0351
C                0.2874      2.3880      0.0351
C                0.2542      0.1550     -1.0585
C                0.2929      0.2049      1.2690
H               -0.5115      0.6399     -1.7074
C                0.5441     -1.2340     -1.2683
H                2.7626     -0.0652      0.0735
H                2.7464      1.4920     -0.8746
H                2.7175      1.5289      0.9373
H               -0.8295      2.3764      0.0598
H                0.6566      2.9334      0.9387
H                0.6271      2.9432     -0.8727
O               -2.2212     -0.3870     -0.7152
H               -2.3978     -0.9423      0.0544
H               -3.0916     -0.1183     -1.0255
O               -1.3346     -2.2575      1.3068
H               -1.1265     -2.1271      2.2377
H               -1.7867     -3.1076      1.2843
H                0.4282     -1.5491     -2.3405
H                1.5303     -1.5775     -0.8622
H               -0.2761     -1.7945     -0.6856
H                0.5675      0.7858      2.1842
H               -0.8204      0.1165      1.2223
H                0.7469     -0.8124      1.3355
25
HEAT OF FORMATION = 42.00831 KCAL = 175.76277 KJ; FOR REACTION COORDINATE = 95.00000 DEG
C                0.8296      1.0355     -0.0401
C                2.3403      1.0355     -0.0401
C                0.2643      2.4426     -0.0401
C                0.1817      0.1619     -1.0461
C                0.2605      0.2594      1.2020
H               -0.7523      0.5459     -1.5213
C                0.5899     -1.1810     -1.3564
H                2.7506      0.0001      0.0404
H                2.7288      1.5134     -0.9726
H                2.7077      1.6259      0.8367
H               -0.8516      2.4259      0.0112
H                0.6520      3.0001      0.8484
H                0.5790      2.9909     -0.9612
O               -2.3084     -0.6947     -0.6524
H               -2.4066     -1.2760      0.1111
H               -3.2083     -0.5631     -0.9664
O               -1.1668     -2.1735      1.5359
H               -1.2285     -1.9004      2.4570
H               -1.3514     -3.1183      1.5607
H                0.4264     -1.4302     -2.4422
H                1.6358     -1.4402     -1.0541
H               -0.1323     -1.8561     -0.7769
H                0.4955      0.8776      2.1038
H               -0.8504      0.1389      1.1377
H                0.7469     -0.7396      1.3035
25
HEAT OF FORMATION = 45.05548 KCAL = 188.51211 KJ; FOR REACTION COORDINATE = 90.00000 DEG
C                0.8003      1.0938     -0.1020
C                2.3059      1.0938     -0.1020
C                0.2227      2.4918     -0.1020
C                0.1140      0.1689     -1.0282
C                0.2164      0.2861      1.1372
H               -0.9101      0.4609     -1.3640
C                0.6101     -1.1191     -1.4461
H                2.7187      0.0642      0.0285
H                2.6926      1.5246     -1.0582
H                2.6765      1.7267      0.7435
H               -0.8932      2.4681     -0.0551
H                0.6026      3.0532      0.7878
H                0.5375      3.0419     -1.0226
O               -2.3147     -0.9771     -0.5769
H               -2.3286     -1.5824      0.1738
H               -3.2252     -0.9595     -0.8872
O               -1.0152     -2.0889      1.7225
H               -1.2595     -1.8133      2.6120
H               -0.9914     -3.0500      1.7784
H                0.4777     -1.2453     -2.5602
H                1.6742     -1.3257     -1.1707
H               -0.0598     -1.9084     -0.9736
H                0.4110      0.9311      2.0308
H               -0.8896      0.1214      1.0682
H                0.7474     -0.6868      1.2641
25
HEAT OF FORMATION = 49.20157 KCAL = 205.85935 KJ; FOR REACTION COORDINATE = 85.00000 DEG
C                0.7737      1.1339     -0.1685
C                2.2753      1.1339     -0.1685
C                0.1877      2.5239     -0.1685
C                0.0602      0.1644     -1.0221
C                0.1760      0.2810      1.0574
H               -0.9935      0.4078     -1.2986
C                0.5868     -1.1047     -1.4768
H                2.6911      0.1072     -0.0244
H                2.6601      1.5501     -1.1325
H                2.6468      1.7802      0.6665
H               -0.9282      2.4943     -0.1216
H                0.5645      3.0908      0.7192
H                0.4986      3.0728     -1.0916
O               -2.3013     -1.1383     -0.4748
H               -2.2501     -1.7438      0.2744
H               -3.2176     -1.1948     -0.7630
O               -0.8713     -2.0150      1.8626
H               -1.1806     -1.7582      2.7374
H               -0.7413     -2.9666      1.9340
H                0.5184     -1.1443     -2.6045
H                1.6424     -1.3091     -1.1694
H               -0.0849     -1.9345     -1.0994
H                0.3155      0.9504      1.9455
H               -0.9224      0.0629      0.9896
H                0.7636     -0.6549      1.2100
25
HEAT OF FORMATION = 54.23890 KCAL = 226.93557 KJ; FOR REACTION COORDINATE = 80.00000 DEG
C                0.7510      1.1696     -0.2243
C                2.2505      1.1696     -0.2243
C                0.1602      2.5539     -0.2243
C                0.0182      0.1657     -1.0137
C                0.1311      0.2684      0.9723
H               -1.0421      0.3868     -1.2816
C                0.5610     -1.0998     -1.4810
H                2.6683      0.1441     -0.0781
H                2.6316      1.5820     -1.1919
H                2.6256      1.8209      0.6052
H               -0.9559      2.5217     -0.1844
H                0.5309      3.1258      0.6632
H                0.4735      3.1020     -1.1480
O               -2.2874     -1.2849     -0.3891
H               -2.1788     -1.8933      0.3521
H               -3.2042     -1.4003     -0.6579
O               -0.7436     -1.9404      1.9735
H               -1.0480     -1.6667      2.8448
H               -0.5704     -2.8819      2.0779
H                0.5595     -1.0844     -2.6110
H                1.6000     -1.3145     -1.1287
H               -0.1214     -1.9443     -1.1731
H                0.1597      0.9694      1.8487
H               -0.9497     -0.0412      0.8919
H                0.7941     -0.6041      1.1850
25
HEAT OF FORMATION = 59.12668 KCAL = 247.38602 KJ; FOR REACTION COORDINATE = 75.00000 DEG
C                0.7161      1.2139     -0.2982
C                2.2125      1.2139     -0.2982
C                0.1197      2.5941     -0.2982
C               -0.0369      0.1715     -0.9980
C                0.0799      0.2922      0.8794
H               -1.0919      0.3832     -1.2906
C                0.5265     -1.0878     -1.4868
H                2.6349      0.1844     -0.2016
H                2.5868      1.6686     -1.2504
H                2.5901      1.8299      0.5569
H               -0.9966      2.5607     -0.2617
H                0.4892      3.1695      0.5873
H                0.4316      3.1400     -1.2242
O               -2.2694     -1.5236     -0.2793
H               -2.0770     -2.1427      0.4353
H               -3.1933     -1.6856     -0.4944
O               -0.5681     -1.8302      2.1086
H               -0.9140     -1.6258      2.9835
H               -0.2958     -2.7515      2.1742
H                0.6881     -0.9810     -2.5980
H                1.5043     -1.3571     -1.0155
H               -0.2049     -1.9285     -1.3308
H               -0.1702      1.0427      1.6771
H               -0.9126     -0.2585      0.7619
H                0.8605     -0.4178      1.2454
25
HEAT OF FORMATION = 59.67910 KCAL = 249.69734 KJ; FOR REACTION COORDINATE = 65.00000 DEG
C                0.3019      1.2434     -1.0696
C                1.7817      1.2434     -1.0696
C               -0.3434      2.5782     -1.0696
C               -0.4353      0.0585     -1.1010
C               -0.5425      0.6385      0.8344
H               -1.5149      0.1065     -1.3628
C                0.1646     -1.2902     -1.1597
H                2.2032      0.4490     -0.4011
H                2.1395      1.0309     -2.1145
H                2.1954      2.2338     -0.7523
H               -1.4598      2.5186     -1.1066
H               -0.0324      3.1635     -0.1651
H                0.0010      3.1561     -1.9708
O               -1.6206     -2.3644      1.2362
H               -0.9212     -2.8501      1.6839
H               -2.4235     -2.8426      1.4660
O                0.8274     -1.0669      2.2275
H                0.7113     -0.9733      3.1786
H                1.4625     -1.7847      2.1407
H                0.4297     -1.5421     -2.2195
H                1.0865     -1.3674     -0.5298
H               -0.5729     -2.0508     -0.7853
H               -1.3258      1.4121      0.8488
H               -0.8813     -0.3876      1.1033
H                0.4476      0.9068      1.2421
25
HEAT OF FORMATION = 56.25435 KCAL = 235.36819 KJ; FOR REACTION COORDINATE = 60.00000 DEG
C                0.2832      1.2707     -1.0618
C                1.7593      1.2707     -1.0618
C               -0.3761      2.5934     -1.0618
C               -0.4487      0.0712     -1.0529
C               -0.6063      0.5615      0.7753
H               -1.5112      0.0966     -1.3853
C                0.1915     -1.2635     -1.1386
H                2.1772      0.5291     -0.3307
H                2.1150      0.9653     -2.0854
H                2.1798      2.2813     -0.8276
H               -1.4914      2.5231     -1.1176
H               -0.0881      3.1721     -0.1439
H               -0.0193      3.1853     -1.9501
O               -1.6212     -2.4599      1.1885
H               -0.9189     -2.9640      1.6100
H               -2.4240     -2.9423      1.4095
O                0.9251     -0.9927      2.2516
H                0.7270     -0.9439      3.1924
H                1.6515     -1.6221      2.2031
H                0.4882     -1.4813     -2.1960
H                1.0973     -1.3304     -0.4846
H               -0.5353     -2.0502     -0.7998
H               -1.4292      1.2949      0.8116
H               -0.8919     -0.4656      1.1066
H                0.3560      0.8838      1.2155
25
HEAT OF FORMATION = 50.76756 KCAL = 212.41145 KJ; FOR REACTION COORDINATE = 55.00000 DEG
C                0.2911      1.3034     -1.0205
C                1.7629      1.3034     -1.0205
C               -0.3821      2.6135     -1.0205
C               -0.4399      0.0884     -0.9792
C               -0.6462      0.4872      0.7340
H               -1.4761      0.0978     -1.3956
C                0.2431     -1.2278     -1.1174
H                2.1746      0.6347     -0.2155
H                2.1233      0.8838     -2.0026
H                2.1906      2.3290     -0.8870
H               -1.4973      2.5319     -1.0689
H               -0.0960      3.1979     -0.1040
H               -0.0340      3.2106     -1.9100
O               -1.7260     -2.5718      1.0007
H               -1.0479     -3.1134      1.4149
H               -2.5377     -3.0715      1.1324
O                1.0185     -0.9270      2.3043
H                0.6125     -0.9203      3.1770
H                1.8202     -1.4450      2.4282
H                0.5905     -1.3796     -2.1696
H                1.1206     -1.3059     -0.4269
H               -0.4768     -2.0478     -0.8528
H               -1.4910      1.1975      0.8064
H               -0.9097     -0.5335      1.1126
H                0.2879      0.8372      1.2209
25
HEAT OF FORMATION = 44.00948 KCAL = 184.13567 KJ; FOR REACTION COORDINATE = 50.00000 DEG
C                0.2869      1.3437     -0.9939
C                1.7525      1.3437     -0.9939
C               -0.4007      2.6400     -0.9939
C               -0.4458      0.1113     -0.9229
C               -0.7415      0.4137      0.7001
H               -1.4425      0.1091     -1.4349
C                0.2823     -1.1838     -1.0948
H                2.1523      0.7436     -0.1274
H                2.1192      0.8277     -1.9279
H                2.1878      2.3739     -0.9507
H               -1.5160      2.5462     -1.0263
H               -0.1098      3.2338     -0.0830
H               -0.0684      3.2414     -1.8879
O               -1.7118     -2.7108      0.8746
H               -1.0282     -3.2925      1.2200
H               -2.5244     -3.2145      0.9838
O                1.0855     -0.8600      2.3407
H                0.5613     -0.9650      3.1409
H                1.9302     -1.2603      2.5695
H                0.6841     -1.2777     -2.1333
H                1.1258     -1.2714     -0.3642
H               -0.4247     -2.0324     -0.8947
H               -1.6086      1.1005      0.7790
H               -0.9946     -0.6057      1.0935
H                0.1554      0.7898      1.2415
25
HEAT OF FORMATION = 37.77112 KCAL = 158.03438 KJ; FOR REACTION COORDINATE = 45.00000 DEG
C                0.3082      1.3732     -0.9681
C                1.7679      1.3732     -0.9681
C               -0.3918      2.6567     -0.9681
C               -0.4271      0.1252     -0.8568
C               -0.8537      0.3408      0.6785
H               -1.3703      0.1088     -1.4706
C                0.3472     -1.1511     -1.0218
H                2.1516      0.8327     -0.0521
H                2.1481      0.7848     -1.8533
H                2.2106      2.4007     -0.9946
H               -1.5060      2.5521     -1.0112
H               -0.1162      3.2446     -0.0461
H               -0.0555      3.2757     -1.8490
O               -1.8257     -2.8079      0.6934
H               -1.1676     -3.4267      1.0231
H               -2.6512     -3.3000      0.7370
O                1.1958     -0.7913      2.3783
H                0.6183     -1.0504      3.1031
H                2.0606     -1.1095      2.6557
H                0.8122     -1.2086     -2.0357
H                1.1445     -1.2379     -0.2408
H               -0.3533     -2.0183     -0.8960
H               -1.7060      1.0518      0.7361
H               -1.1714     -0.6729      1.0397
H                0.0037      0.6824      1.3038
25
HEAT OF FORMATION = 33.26874 KCAL = 139.19639 KJ; FOR REACTION COORDINATE = 40.00000 DEG
C                0.4088      1.3984     -0.8703
C                1.8641      1.3984     -0.8703
C               -0.2987      2.6742     -0.8703
C               -0.3287      0.1377     -0.7782
C               -1.0751      0.2673      0.5879
H               -1.1178      0.0960     -1.5903
C                0.4979     -1.1224     -0.8075
H                2.2398      0.8353      0.0375
H                2.2496      0.8206     -1.7614
H                2.3072      2.4261     -0.8793
H               -1.3812      2.5786     -1.1452
H               -0.2442      3.1144      0.1708
H                0.1924      3.4175     -1.5574
O               -2.1042     -2.8228      0.2180
H               -1.5742     -3.4435      0.7264
H               -2.9176     -3.3023      0.0335
O                1.2516     -0.7971      2.4727
H                0.6312     -1.2033      3.0858
H                2.1108     -0.9744      2.8683
H                1.1234     -1.1754     -1.7305
H                1.1574     -1.1859      0.0960
H               -0.1945     -2.0053     -0.7919
H               -1.7844      1.1255      0.5738
H               -1.6521     -0.6838      0.7359
H               -0.3412      0.3748      1.4217
25
HEAT OF FORMATION = 31.61523 KCAL = 132.27813 KJ; FOR REACTION COORDINATE = 35.00000 DEG
C                0.4816      1.4403     -0.7109
C                1.9350      1.4403     -0.7109
C               -0.2314      2.7118     -0.7109
C               -0.2720      0.1784     -0.6725
C               -1.2395      0.1400      0.5090
H               -0.9093      0.1708     -1.6204
C                0.5872     -1.0677     -0.6689
H                2.3114      0.8364      0.1698
H                2.3273      0.9050     -1.6259
H                2.3814      2.4664     -0.6787
H               -1.3005      2.6177     -1.0356
H               -0.2329      3.1148      0.3480
H                0.2849      3.4833     -1.3449
O               -2.1641     -2.8457     -0.4090
H               -1.8549     -3.4410      0.2801
H               -2.8706     -3.3364     -0.8401
O                1.1761     -0.8354      2.6160
H                0.6617     -1.5296      3.0392
H                1.9257     -0.7134      3.2070
H                1.2994     -1.0736     -1.5284
H                1.1594     -1.1524      0.2904
H               -0.0805     -1.9651     -0.7569
H               -1.8664      1.0619      0.5468
H               -1.9068     -0.7535      0.3849
H               -0.6725      0.0304      1.4673
