!----------------------------------------------- R C3H5+O2 CH3CCH2 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.306654 C 0.951248 0.000000 -1.117004 H 0.933853 0.000000 1.869460 H -0.913346 0.000000 1.886812 H 1.982625 0.000000 -0.745610 H 0.819052 -0.879458 -1.746673 H 0.819052 0.879458 -1.746673 189.5 319.9 488.4 895.5 904.8 946.1 1061.7 1114.7 1401.2 1430.9 1470.5 1488.2 1761.0 2999.6 3063.7 3087.4 3114.0 3187.7 O2 O 0.000000 0.000000 0.607543 O 0.000000 0.000000 -0.607543 1534.6861 !----------------------------------------------- W1 CH3C_OO_CH2 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.330810 C 1.164380 0.000000 -0.919618 O -1.275232 0.000000 -0.578293 H -0.927552 0.000000 1.881217 H 0.930553 0.000000 1.872748 H 2.079060 0.000000 -0.334156 H 1.145193 0.874915 -1.566346 H 1.145193 -0.874915 -1.566346 O -1.274050 0.000000 -1.901228 132.8 228.9 327.7 406.9 474.4 594.9 719.5 798.1 900.5 936.3 1026.5 1077.1 1191.0 1262.2 1411.4 1449.2 1478.9 1494.5 1716.8 3072.7 3135.7 3164.6 3192.6 3291.2 !----------------------------------------------- W2 CH3C_OOH_CH C -0.012853 -0.003405 0.040449 O -0.041225 -0.017119 1.415289 O 1.298179 -0.000155 1.949147 C -1.417093 -0.126232 -0.476190 C 1.072490 0.130693 -0.685612 H -1.421388 -0.087660 -1.561069 H -2.034258 0.683052 -0.088668 H -1.849168 -1.071330 -0.150311 H 1.315779 0.139029 -1.729430 H 1.558431 0.917637 1.777882 147.2 156.3 168.0 289.4 363.2 502.1 545.2 596.1 807.8 884.7 959.7 1026.4 1052.4 1217.1 1407.1 1411.9 1485.4 1493.9 1714.3 3062.3 3128.4 3163.1 3318.3 3723.4 !----------------------------------------------- W3 CH2C_OOH_CH2 C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.386491 O 1.344035 0.000000 1.908329 C 1.144180 0.016446 -0.752864 C -1.287191 -0.018500 -0.519479 H 1.046120 0.015683 -1.825137 H 2.121522 0.016004 -0.308494 H -2.147284 -0.036371 0.128790 H -1.425414 -0.022377 -1.586671 H 1.388361 0.901170 2.254164 86.5 202.4 485.7 336.5 417.9 551.3 557.5 630.7 713.1 779.5 856.1 962.2 1001.1 1022.2 1296.7 1361.4 1404.9 1481.7 1521.1 3196.7 3211.3 3305.6 3322.5 3772.1 !----------------------------------------------- W4 cyc_CH3_COO_CH2 C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.413540 O 1.272053 0.000000 0.616421 C -0.389980 -1.257869 -0.622336 C -0.409266 1.285424 -0.653128 H -0.093295 -2.178445 -0.148871 H -0.961804 -1.273011 -1.534875 H 0.000961 1.340722 -1.660536 H -0.040961 2.119998 -0.065379 H -1.494730 1.340727 -0.723292 188.1 239.2 358.5 369.7 433.7 457.5 604.6 722.3 771.8 868.0 955.0 1037.7 1081.9 1300.6 1336.2 1429.5 1473.4 1494.7 1501.8 3065.6 3133.0 3172.4 3191.9 3311.8 !----------------------------------------------- W5 cyc_CH2OOC_CH3 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.484765 O 1.457476 0.000000 1.437725 O 1.388755 -0.156949 -0.037995 C -0.824895 -0.728837 -0.985056 H -0.379437 0.880752 2.001386 H -0.377048 -0.910964 1.962418 H -0.798671 -1.813189 -0.820792 H -0.468875 -0.534366 -1.995885 H -1.860525 -0.399098 -0.923890 160.5 163.9 302.0 359.5 674.5 860.2 903.4 937.2 963.3 998.2 1086.4 1115.0 1238.9 1286.8 1376.8 1425.4 1479.7 1493.9 1513.0 2988.7 3004.1 3091.6 3092.9 3134.7 !----------------------------------------------- W6 cyc_CH2OC_CH3_O CASPT2(11,10)/cc-pVTZ C -0.1304548666 -0.0111068946 -0.2796335474 C 0.1843691548 -0.6532818270 1.1622627213 O 0.2725336173 0.6987920726 0.9947355226 C 1.0019528855 -0.0608594524 -1.2672998389 O -1.3327087351 0.0002777693 -0.6000607876 H 1.1026148040 -1.2308020891 1.1702340944 H -0.6668119719 -1.0364441130 1.7085400966 H 1.9599765294 -0.1666747036 -0.7690566219 H 1.0045953441 0.8666322953 -1.8353835933 H 0.8460538102 -0.8869668128 -1.9552669648 160.92 247.69 330.12 384.52 415.33 507.76 580.22 776.85 979.99 1037.89 1069.73 1119.59 1167.90 1235.76 1408.74 1494.92 1501.22 1524.51 1547.63 3100.43 3132.00 3191.36 3210.63 3260.21 !----------------------------------------------- W7 CH3COCH2O C 0.496561 -0.427877 -0.112296 C -1.009905 -0.859797 0.101106 O -1.845814 0.074425 -0.362577 C 0.768099 1.044504 -0.061495 O 1.318433 -1.285129 -0.284698 H -1.037043 -0.897010 1.206134 H -1.129489 -1.867027 -0.307970 H 0.305273 1.509666 -0.931932 H 1.838331 1.222955 -0.060707 H 0.295551 1.485292 0.814435 102.2 139.6 224.9 400.1 488.6 490.4 549.6 818.4 843.8 1027.8 1055.9 1176.1 1227.1 1288.9 1396.0 1465.9 1474.6 1483.8 1808.6 2905.1 3048.6 3065.7 3133.6 3179.9 !----------------------------------------------- W8 CH3COOCH2 O 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.372951 C 1.407405 0.000000 1.887232 C -1.210691 0.023968 -0.633261 O -1.006107 0.001292 2.030540 H -1.141921 -0.086736 -1.697956 H -2.100552 -0.077722 -0.040810 H 1.394589 -0.023826 2.970565 H 1.944257 -0.862932 1.498601 H 1.925578 0.891662 1.539444 58.9 167.5 274.8 293.1 306.5 435.3 599.2 645.5 828.5 1009.2 1070.4 1176.0 1206.2 1252.7 1410.1 1459.8 1485.1 1491.3 1812.6 3076.8 3142.6 3189.5 3208.8 3367.2 !----------------------------------------------- W9 CH2COCH2OH C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.518369 O 1.303998 0.000000 2.020665 C -1.260309 0.000024 -0.688528 O 1.074463 -0.000023 -0.598417 H -0.554081 -0.880207 1.863530 H -0.554080 0.880205 1.863535 H -2.194393 0.000044 -0.147777 H -1.266068 0.000021 -1.766595 H 1.875149 -0.000024 1.236755 118.9 428.5 357.0 410.2 283.8 518.6 632.8 741.4 818.9 1008.9 1013.4 1132.6 1242.7 1254.4 1329.6 1461.7 1483.4 1506.9 1671.8 3006.8 3032.1 3175.7 3294.7 3685.9 !----------------------------------------------- W10 CH2COOCH3 C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.354794 C 1.344480 0.000000 -0.534866 O -1.014417 0.000000 -0.670138 H 1.465189 0.000000 -1.604000 H 2.199299 0.000000 0.119619 C -1.304050 0.000000 1.950251 H -1.135825 0.000000 3.020889 H -1.860277 0.884091 1.648991 H -1.860278 -0.884090 1.648991 142.1 177.1 310.4 289.5 424.1 617.2 659.7 768.1 860.0 1013.0 1081.9 1186.4 1220.5 1295.6 1464.6 1488.8 1498.6 1515.0 1728.3 3073.2 3148.5 3184.4 3199.2 3323.3 !----------------------------------------------- P1 CH3COCH+OH CH3COCH C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.228114 C 1.256459 0.000000 -0.824056 C -1.277032 -0.000006 -0.658298 H 2.124018 0.000081 -0.171527 H 1.276785 0.877515 -1.469699 H 1.276860 -0.877610 -1.469568 H -2.259357 -0.000013 -0.207292 64.1 462.0 372.0 490.6 640.0 812.5 922.1 1029.7 1044.1 1294.1 1407.0 1476.7 1485.7 1667.7 3061.0 3126.8 3169.3 3222.7 OH O 0.000000 0.000000 0.104364 H 0.000000 0.000000 -0.866409 3750.3807 !----------------------------------------------- P2 CH3COCH2+O CH3COCH2 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.443474 C 1.338819 0.000000 -0.705265 O -1.056914 0.000000 -0.624002 H -0.948060 -0.000004 1.957324 H 0.916490 0.000005 2.013647 H 1.918471 0.877983 -0.419756 H 1.182478 0.000021 -1.778826 H 1.918450 -0.878008 -0.419789 68.7 348.9 384.6 512.0 526.8 744.4 824.1 928.0 1035.0 1076.0 1278.5 1400.9 1473.0 1486.7 1491.6 1674.1 3056.7 3119.3 3171.4 3173.1 3291.2 !----------------------------------------------- P3 HO2+CH2CCH2 HO2 O 0.056229 -0.614712 0.000000 H -0.883848 -0.864359 0.000000 O 0.049745 0.714321 0.000000 1174.0 1434.3 3648.1 CH2CCH2 C 0.679777 -0.713554 -0.852463 C -0.000001 -0.000001 0.000000 H 1.290003 -1.543631 -0.524514 H 0.652110 -0.494980 -1.910959 C -0.679779 0.713552 0.852464 H -0.248433 1.589600 1.316613 H -1.693683 0.449006 1.118862 368.1 368.1 872.2 872.2 890.4 1023.4 1023.4 1105.1 1438.2 1491.3 2043.4 3151.1 3153.6 3231.1 3231.2 !----------------------------------------------- P4 CH3CCH+HO2 HO2 O 0.056229 -0.614712 0.000000 H -0.883848 -0.864359 0.000000 O 0.049745 0.714321 0.000000 1174.0 1434.3 3648.1 CH3CCH C -0.215534 -0.000001 0.000000 H 1.628085 0.616432 0.810037 C -1.419964 -0.000001 -0.000003 H 1.628088 0.393294 -0.938863 C 1.241239 0.000000 0.000001 H -2.479564 -0.000002 -0.000005 H 1.628088 -1.009727 0.128828 336.9 336.9 651.6 651.6 944.9 1065.7 1065.7 1426.0 1494.6 1494.6 2195.6 3057.9 3124.7 3124.7 3492.8 !----------------------------------------------- P5 CH2COCH2+OH CH2COCH2 C 0.000000 0.000000 0.000000 O 0.000000 0.000000 1.257691 C 1.251423 0.000000 -0.702025 C -1.251423 0.000000 -0.702025 H 1.303483 -0.000007 -1.779588 H 2.159985 0.000005 -0.123196 H -2.159985 -0.000006 -0.123196 H -1.303483 0.000009 -1.779588 287.2 407.2 426.9 522.8 546.9 687.7 786.2 895.5 944.0 1068.8 1329.9 1407.8 1481.9 1491.8 3178.1 3183.1 3297.6 3300.1 OH O 0.000000 0.000000 0.104364 H 0.000000 0.000000 -0.866409 3750.3807 !----------------------------------------------- P6 CH2CO+CH3O CH2CO C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.310948 H 0.937714 0.000000 1.838668 H -0.937714 0.000000 1.838668 O -0.000002 0.000000 -1.163710 439.8 540.7 590.8 994.5 1163.6 1418.7 2207.8 3208.1 3307.2 CH3O O 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.367053 H 1.064268 0.000000 1.656366 H -0.441750 0.904145 1.797744 H -0.441750 -0.904145 1.797744 740.5 966.2 1118.2 1388.2 1388.7 1531.3 2940.2 3014.5 3059.0 !----------------------------------------------- P7 CH3COCHO+H CH3COCHO C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.529220 O 1.009040 0.000000 2.190157 C 1.331879 0.000000 -0.685183 O -1.074425 -0.000005 -0.562713 H -1.012938 -0.000005 1.966482 H 1.906037 0.872217 -0.373746 H 1.192997 -0.000005 -1.760849 H 1.906037 -0.872216 -0.373742 86.5 129.7 248.8 468.7 482.7 572.8 790.6 915.2 1017.8 1085.3 1261.0 1365.1 1403.2 1469.3 1476.2 1767.0 1775.3 2969.4 3065.6 3127.5 3181.1 !----------------------------------------------- P8 CH2CO+CH2OH CH2CO C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.310948 H 0.937714 0.000000 1.838668 H -0.937714 0.000000 1.838668 O -0.000002 0.000000 -1.163710 439.8 540.7 590.8 994.5 1163.6 1418.7 2207.8 3208.1 3307.2 CH2OH C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.079686 O 1.196281 0.000000 -0.658999 H -0.795949 0.464568 -0.555332 H 1.874899 -0.351837 -0.077942 434.1 594.6 1065.7 1211.1 1375.1 1501.1 3154.0 3297.9 3854.6 !----------------------------------------------- P9 CH2O + CH3CO CH2O C 0.000000 0.530258 0.000000 O 0.000000 -0.673678 0.000000 H 0.000000 1.115530 0.934874 H 0.000000 1.115530 -0.934874 1208.4 1275.7 1546.6 1796.2 2923.0 2983.8 CH3CO C 1.170707 -0.098356 0.000002 C -0.240621 0.433210 0.000006 O -1.255220 -0.176443 -0.000008 H 1.685764 0.287782 -0.876946 H 1.178562 -1.188293 -0.000016 H 1.685759 0.287753 0.876965 107.5 469.8 865.1 962.0 1059.3 1366.5 1470.7 1472.8 1897.3 3048.8 3143.5 3148.9 !----------------------------------------------- TS 2: W1 to P2 CASPT2(7,6)/cc-pVTZ O -0.8165292149 0.2286208397 -0.5152736123 C -0.1362341520 0.0642887977 0.5396314665 C 0.3425995932 1.1893504066 1.2176519560 H 0.1804485443 2.1619845409 0.7819802401 H 0.8259293776 1.1097163617 2.1779735305 O 0.4701558096 -0.0596427344 -1.9861999012 C 0.1232089116 -1.3294700699 1.0389536461 H 0.8206808882 -1.8153904230 0.3588400314 H 0.5468908348 -1.3377329185 2.0390231503 H -0.8031725036 -1.8971990765 1.0279519435 101.10 123.18 308.32 410.41 498.78 526.07 749.95 865.64 887.92 996.81 1068.59 1098.68 1359.71 1416.06 1483.26 1498.24 1523.21 1580.37 3094.17 3182.31 3201.60 3211.98 3331.09 -292.26 !----------------------------------------------- TS 3: W1 to P3 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.304028 C 0.381927 0.000000 -1.301270 O -2.103368 -0.000068 -0.309915 H -0.915099 -0.000025 1.876671 H 0.941859 0.000030 1.837992 H 0.774206 -0.919479 -1.720252 H 0.774153 0.919494 -1.720269 H -0.957188 -0.000039 -1.791827 O -2.136012 -0.000068 -1.593739 155.1 254.8 388.2 423.7 447.2 565.0 605.0 763.7 895.6 963.3 1004.7 1049.6 1107.9 1249.7 1277.3 1432.3 1467.1 1673.2 1929.5 3117.9 3150.8 3197.8 3240.6 -1075.0 !----------------------------------------------- TS 4: W1 to P4 O 0.000000 0.000000 0.000000 C 0.000000 0.000000 2.170705 C 1.233817 0.000000 2.314360 C -1.449111 0.000000 2.302349 O 1.268206 0.000000 -0.182771 H -1.724665 0.000000 3.357616 H -1.877412 -0.881587 1.829062 H -1.877412 0.881587 1.829061 H 2.033198 0.000000 3.024301 H 1.601201 0.000000 0.989216 137.5 189.0 218.6 399.4 442.1 574.7 629.3 647.6 844.1 955.6 1039.3 1057.6 1075.7 1280.6 1418.3 1479.1 1488.7 1663.9 2035.2 3053.1 3122.4 3134.3 3356.5 -1041.0 !----------------------------------------------- TS 5: W1 to W2 O -0.480324 -0.867379 -0.057751 C 0.411975 0.133598 0.019950 C -0.138155 1.364968 -0.060607 C 1.833853 -0.307119 0.012442 O -1.772085 -0.264243 0.068004 H 2.486365 0.539135 -0.180603 H 1.992409 -1.065130 -0.752487 H 2.093670 -0.737492 0.979164 H 0.237272 2.322899 0.250915 H -1.386710 0.824672 -0.241150 117.7 243.5 337.5 525.5 567.8 638.0 685.5 887.8 894.9 979.2 1018.1 1027.7 1062.2 1296.1 1415.8 1479.8 1487.3 1583.6 1877.2 3063.8 3130.8 3162.6 3283.0 -1791.4 !----------------------------------------------- TS 6: W1 to W3 C 0.532573 0.002698 0.065176 C 1.781345 -0.393211 -0.149129 C -0.049572 1.369245 0.083182 O -0.487158 -0.886826 0.327054 H 2.029468 -1.441990 -0.181928 H 2.567771 0.336682 -0.249596 H 0.358745 2.106212 -0.595347 H -0.313810 1.753812 1.064284 H -1.181175 0.867700 -0.312723 O -1.645700 -0.304249 -0.311351 141.4 367.8 383.7 481.4 600.3 667.8 734.9 842.7 872.2 892.2 946.9 1036.6 1058.9 1138.3 1248.9 1423.0 1464.8 1700.1 1774.8 3115.4 3188.5 3219.4 3285.0 -2187.1 !----------------------------------------------- TS 7: W1 to W4 C -0.266654 -0.167318 0.149817 C -0.276212 -1.512794 -0.058836 C -1.398311 0.771558 -0.073041 O 0.851753 0.370344 0.751086 O 1.279603 0.422854 -0.634372 H -1.142104 -2.002951 -0.474057 H 0.596461 -2.091878 0.193218 H -2.184499 0.314309 -0.667390 H -1.027745 1.660367 -0.576774 H -1.811045 1.074127 0.889633 171.6 227.8 367.7 411.9 473.5 626.8 815.2 852.2 881.4 995.5 1039.2 1048.6 1274.5 1386.6 1434.5 1485.3 1496.8 1571.9 3064.9 3136.1 3165.0 3190.5 3299.7 -635.5 !----------------------------------------------- TS 8: W1 to W5 C -0.401376 0.065010 -0.143551 C 0.495919 1.148840 -0.116790 C -1.848729 -0.051103 0.127991 O 0.382174 -1.002692 -0.182026 H 1.163822 1.342804 -0.945444 H 0.260017 2.021538 0.487319 H -2.227608 0.905951 0.483478 H -2.038438 -0.820949 0.876257 H -2.409545 -0.312938 -0.771212 O 1.596384 -0.255115 0.316060 97.1 166.5 347.5 419.6 622.1 738.2 881.4 890.9 989.2 1018.3 1037.0 1059.2 1364.7 1393.5 1433.2 1469.1 1503.2 1553.0 3038.9 3094.3 3103.4 3132.9 3183.8 -796.5 !----------------------------------------------- TS 9 W2 to P1 CASPT2(7,6)/cc-pVTZ C 0.0680754378 -0.1038102527 -0.6289291802 C 1.0421950647 0.4439183799 -1.4555642953 H 2.1171646585 0.4294295140 -1.3798748122 C -1.3942688879 0.0357771868 -0.9237494818 H -1.8252392817 0.7051865812 -0.1821820641 H -1.8776906702 -0.9326887631 -0.8245891017 H -1.5695966294 0.4376737093 -1.9171049300 O 0.4606530846 -0.7327767435 0.3960118806 O -0.0355391055 0.4353627282 1.9799097298 H -0.2083938440 -0.3978333869 2.4372568173 88.93 112.38 155.10 161.55 384.21 480.16 508.48 682.90 688.09 841.29 981.08 1032.96 1050.57 1310.21 1390.31 1471.09 1493.39 1511.64 3095.68 3187.67 3203.71 3284.25 3837.02 -327.47 !----------------------------------------------- TS 10: W2 to P4 O 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.857018 C 1.433234 0.000000 2.165707 C -1.189918 -0.001666 2.194459 O 0.561899 -1.213487 -0.419281 H -2.251364 0.005299 2.155311 H 1.587882 -0.095960 3.237728 H 1.889270 0.923820 1.815903 H 1.916408 -0.830024 1.654528 H -0.219196 -1.719200 -0.681484 97.5 176.7 282.0 226.1 349.5 430.4 441.6 533.5 669.6 903.3 948.7 1054.6 1075.1 1374.2 1415.7 1485.5 1496.3 1974.6 3068.0 3140.1 3149.2 3454.3 3744.4 -708.9 !----------------------------------------------- TS 11: W3 to P3 C -0.874649 0.207497 -0.013043 O 0.797877 -0.815761 -0.223183 O 1.878939 0.002990 0.060061 C -0.523916 1.464646 -0.045491 C -1.733464 -0.821786 0.100770 H -1.284145 2.231471 -0.021599 H 0.516064 1.750743 -0.105182 H -2.006263 -1.204235 1.073831 H -2.022509 -1.396401 -0.767552 H 2.083271 -0.220203 0.980246 67.9 172.3 254.2 295.6 380.2 417.0 472.4 778.8 807.8 906.9 914.7 1003.9 1039.1 1060.3 1373.0 1428.4 1475.8 1877.0 3155.9 3161.1 3246.1 3251.4 3713.4 -707.7 !----------------------------------------------- TS 12: W3 to P5 C 0.012354 0.019373 -0.000419 O 0.008370 0.042994 1.289046 O 1.802049 0.084351 1.776303 C 0.842182 -0.870061 -0.747937 C -0.918946 0.832777 -0.622933 H 0.724073 -0.948360 -1.816573 H 1.569498 -1.472001 -0.232619 H -1.413562 1.596909 -0.044377 H -1.253737 0.630523 -1.629625 H 1.577476 -0.317818 2.624734 123.6 177.4 210.9 359.5 383.6 470.9 562.5 634.1 749.4 860.1 914.2 930.1 974.1 1050.8 1143.5 1388.6 1476.7 1583.2 3174.7 3193.6 3288.3 3318.1 3807.6 -1447.7 !----------------------------------------------- TS 13: W4 to W6 CASPT2(9,8)/cc-pVTZ C -0.0835680569 -0.0719887901 -0.1046508540 O -0.7534783666 0.9304121864 0.5647584317 O 0.9969354120 0.2956310009 0.7030143687 C -0.3047876205 -1.4263755178 0.3843753238 C 0.0868035906 0.1381844050 -1.5809439608 H -0.6316747654 -1.5401203009 1.4036348250 H -0.0151022691 -2.2879680693 -0.1950138211 H 0.8073590797 -0.5692763955 -1.9850540309 H 0.4346088894 1.1515495262 -1.7562715553 H -0.8662631596 -0.0071904531 -2.0852854143 219.5 326.32 363.27 407.19 428.14 485.48 738.62 825.38 874.44 960.44 1028.43 1116.08 1306.99 1336.17 1430.67 1483.21 1501.37 1513.99 3094.22 3185.14 3205.51 3217.66 3349.59 -1683.48 !----------------------------------------------- TS 14: W5 to W7 C -0.048276 -0.290362 -0.317078 O -0.785501 -1.383608 -0.261143 O -2.032623 -0.505880 0.211551 C -1.171814 0.643825 -0.105394 C 1.367479 -0.240212 0.104180 H -1.046369 1.345095 0.724280 H -1.580003 1.165668 -0.972523 H 1.907285 0.522900 -0.454802 H 1.848905 -1.199336 -0.070866 H 1.455765 0.005496 1.170182 83.1 172.0 302.9 406.4 678.9 894.2 910.1 961.9 989.6 1078.3 1092.6 1256.5 1322.4 1388.4 1427.5 1479.7 1486.4 1509.3 2985.1 3026.3 3077.1 3096.0 3145.8 -2467.4 !----------------------------------------------- TS 15: W6 to W7 C -0.263585 0.247071 0.040037 O 1.014819 -0.394921 -0.766894 C 1.161686 -0.303213 0.569303 C -1.384545 -0.752940 0.050524 O -0.390358 1.461792 -0.018643 H 1.040152 -1.203505 1.172368 H 1.831688 0.456579 0.961079 H -1.016004 -1.770459 0.121949 H -1.953845 -0.644988 -0.870351 H -2.043264 -0.535141 0.888788 149.3 296.6 366.7 433.8 488.9 556.8 766.2 974.0 1040.7 1071.5 1150.5 1171.8 1259.8 1413.5 1486.8 1496.2 1526.2 1603.4 3049.4 3074.0 3145.4 3162.5 3176.3 -286.6 !----------------------------------------------- TS 16: W6 to W8 C 0.030422 0.074407 0.028949 O 0.023190 -0.050367 1.507701 C 1.342549 -0.062456 1.129731 C -0.237874 1.485026 -0.447310 O -0.166738 -0.940723 -0.655733 H 1.917970 0.859371 1.225569 H 1.860970 -1.018851 1.138176 H 0.181801 2.236127 0.224043 H -1.323139 1.627840 -0.488396 H 0.163759 1.615732 -1.454697 3175.4057 3117.9497 3091.2303 3047.8692 3021.9060 1520.8300 1513.4446 1499.3589 1489.4379 1421.0835 1203.9233 1169.3226 1091.7057 1054.6571 1004.7200 942.6681 649.9746 593.3469 543.7090 454.0660 396.9834 299.9227 252.4930 -419.6035 !----------------------------------------------- TS 17: W7 to W9 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.542992 O 1.344817 0.000000 1.901140 C 1.440295 0.141698 -0.459784 O -0.942316 -0.115770 -0.729483 H -0.529731 -0.892418 1.886636 H -0.528914 0.892137 1.892362 H 1.853898 0.025740 0.761338 H 1.699223 1.138371 -0.807160 H 1.793720 -0.637842 -1.126573 45.0 291.7 455.1 460.0 572.1 640.3 755.9 842.0 1029.4 1066.9 1085.0 1122.3 1176.3 1213.1 1285.9 1421.7 1502.6 1712.3 1868.4 3018.6 3065.3 3111.2 3195.1 -1798.7 !----------------------------------------------- TS 18: W7 to P7 C 0.032883 0.626210 -0.043075 C -1.297277 -0.150727 -0.070856 O -1.375457 -1.299913 -0.455397 C 1.287001 -0.173165 -0.218456 O -0.021773 1.831676 0.058835 H -1.161636 -0.251806 1.734065 H -2.178574 0.497231 0.080089 H 1.355278 -0.932322 0.560346 H 2.150028 0.483084 -0.187819 H 1.246314 -0.707724 -1.166790 89.7 132.8 249.2 313.9 415.2 483.7 512.7 576.1 781.0 938.4 1013.8 1079.9 1240.5 1352.9 1401.9 1469.3 1476.3 1747.3 1775.1 2946.4 3066.4 3129.4 3181.1 -911.6 !----------------------------------------------- TS 19: W7 to P9 C 0.770427 0.193174 0.001479 C -1.280949 0.644224 -0.006190 C 0.891687 -1.290365 0.005053 O 1.560877 1.065707 0.002190 H -1.155075 1.233051 0.917981 O -1.874564 -0.439039 -0.005829 H -1.149024 1.229119 -0.932013 H 0.354913 -1.665707 0.874074 H 1.935238 -1.595333 0.009106 H 0.360581 -1.669434 -0.865832 53.0 97.9 182.7 298.1 359.4 478.6 677.4 903.4 1003.4 1058.1 1127.8 1240.3 1377.0 1453.5 1454.8 1478.2 1637.6 1924.7 2908.6 2956.2 3065.8 3149.3 3170.2 -182.7 !----------------------------------------------- TS 20: W8 to W10 O 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.376761 C 1.405920 0.000000 1.908862 C 1.304307 0.000001 -0.524864 O -1.017145 0.000000 2.004564 H 1.541941 0.916839 -1.052555 H 1.541942 -0.916837 -1.052555 H 1.684985 -0.904564 2.436089 H 1.935193 0.000001 0.664632 H 1.684985 0.904563 2.436091 112.9 225.6 507.1 544.4 604.4 629.2 691.1 822.2 1001.4 1042.3 1055.7 1111.1 1180.1 1215.0 1384.1 1427.5 1499.5 1715.4 1861.0 3104.0 3133.1 3204.8 3216.0 -1854.1 !----------------------------------------------- TS 21: W8 to P9 C 0.646753 0.250221 -0.281692 O -0.955689 -0.746237 -0.106173 C -1.950538 -0.037488 0.112382 C 1.699421 -0.734432 0.114983 O 0.491089 1.392573 0.004226 H 2.614383 -0.470948 -0.412456 H 1.888830 -0.671848 1.188841 H 1.398703 -1.740414 -0.153389 H -1.846226 0.916798 0.633133 H -2.927887 -0.332441 -0.270402 118.2 173.0 186.9 225.5 384.4 475.6 513.0 904.7 949.1 1010.4 1074.8 1243.1 1377.1 1418.5 1472.6 1487.0 1584.7 1850.1 3030.6 3039.8 3125.7 3134.5 3182.7 -808.1 !----------------------------------------------- TS 22: W9 to P8 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 2.030524 O 1.237844 0.000000 2.559794 C 1.275475 -0.121221 -0.368120 O -1.168150 0.134393 -0.237185 H -0.504957 -0.943502 2.170267 H -0.587063 0.904020 2.124568 H 2.057099 -0.300036 0.344022 H 1.489552 -0.087204 -1.425794 H 1.611756 0.886721 2.510746 70.3 303.7 238.7 373.2 429.1 473.3 567.9 645.1 758.2 977.6 1069.7 1116.3 1138.4 1234.2 1397.6 1443.8 1514.3 1936.6 3133.6 3186.1 3265.1 3312.3 3811.1 -235.1 !----------------------------------------------- TS 23: W10 to P6 C 0.000000 0.000000 0.000000 O 0.000000 0.000000 2.085167 C 1.334980 0.000000 0.077979 O -1.099989 -0.079604 -0.372184 H 1.870500 -0.587346 -0.651572 H 1.842942 0.550453 0.844016 C -0.818035 -1.025418 2.520467 H -0.250655 -1.884863 2.888377 H -1.385675 -0.624029 3.372120 H -1.545500 -1.336009 1.763702 83.1 141.2 195.8 284.8 399.0 441.7 556.9 630.7 969.6 1031.1 1116.6 1129.7 1166.7 1415.7 1425.1 1439.4 1510.1 2109.2 2965.3 3024.9 3063.9 3199.8 3334.5 -485.7 !---------------------------------------