Created
November 16, 2016 11:54
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Double-ended growing string method output for Diels-Alder addition with restricted PM3 in MOPAC.
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| 16 | |
| 0.000000 | |
| C -3.465749 1.770886 -0.163111 | |
| C -3.495510 0.274438 -0.156039 | |
| C -2.369727 2.504185 -0.173519 | |
| C -2.429048 -0.501243 -0.157609 | |
| H -4.481770 -0.169305 -0.151008 | |
| H -1.424932 -0.100437 -0.161056 | |
| H -2.512978 -1.579124 -0.154330 | |
| H -4.433642 2.253450 -0.161103 | |
| H -1.381784 2.065131 -0.174821 | |
| H -2.411660 3.584501 -0.180658 | |
| C 1.227745 1.521344 0.408141 | |
| C 1.233936 0.210750 0.303903 | |
| H 1.449093 2.166298 -0.432314 | |
| H 0.998570 2.022708 1.339543 | |
| H 1.460044 -0.291304 -0.627838 | |
| H 1.010721 -0.433489 1.144449 | |
| 16 | |
| -1.628970 | |
| C -3.470297 1.753858 -0.141950 | |
| C -3.485934 0.297210 -0.139169 | |
| C -2.351884 2.469402 -0.248042 | |
| C -2.383859 -0.443134 -0.253339 | |
| H -4.468257 -0.171168 -0.037719 | |
| H -1.394524 0.011105 -0.352748 | |
| H -2.393684 -1.528309 -0.249839 | |
| H -4.446666 2.245528 -0.050846 | |
| H -1.368925 1.994563 -0.331724 | |
| H -2.338288 3.553782 -0.249615 | |
| C 0.981853 1.527301 0.445118 | |
| C 1.004765 0.206767 0.372236 | |
| H 1.223336 2.173724 -0.395937 | |
| H 0.722897 2.066310 1.353810 | |
| H 1.266487 -0.334134 -0.534619 | |
| H 0.766350 -0.437912 1.215233 | |
| 16 | |
| -0.839600 | |
| C -3.435195 1.754017 -0.083096 | |
| C -3.440656 0.296006 -0.087927 | |
| C -2.351899 2.470484 -0.382440 | |
| C -2.363061 -0.426141 -0.390756 | |
| H -4.388058 -0.185291 0.179779 | |
| H -1.423695 0.062346 -0.669726 | |
| H -2.346823 -1.512322 -0.380690 | |
| H -4.378834 2.240800 0.188510 | |
| H -1.414098 1.981946 -0.657039 | |
| H -2.328050 3.552452 -0.367310 | |
| C 0.760822 1.533802 0.519031 | |
| C 0.773904 0.212344 0.463133 | |
| H 1.077922 2.165165 -0.306303 | |
| H 0.446803 2.086079 1.400638 | |
| H 1.104440 -0.340513 -0.412634 | |
| H 0.473846 -0.418558 1.293931 | |
| 16 | |
| 0.253660 | |
| C -3.314657 1.750830 -0.000666 | |
| C -3.319967 0.293444 -0.015545 | |
| C -2.349321 2.479835 -0.560429 | |
| C -2.346962 -0.430458 -0.567856 | |
| H -4.175651 -0.191397 0.470527 | |
| H -1.497499 0.037588 -1.070474 | |
| H -2.337185 -1.517058 -0.557591 | |
| H -4.155499 2.230839 0.512834 | |
| H -1.512479 2.017513 -1.086006 | |
| H -2.332234 3.564705 -0.527944 | |
| C 0.495508 1.549575 0.622231 | |
| C 0.494031 0.227623 0.574391 | |
| H 0.899975 2.169405 -0.169038 | |
| H 0.113336 2.110035 1.467351 | |
| H 0.903080 -0.334653 -0.258487 | |
| H 0.110635 -0.393112 1.376899 | |
| 16 | |
| 3.888690 | |
| C -3.168274 1.746620 0.028479 | |
| C -3.170384 0.290035 0.026440 | |
| C -2.293537 2.468704 -0.675820 | |
| C -2.294024 -0.431596 -0.672616 | |
| H -3.901231 -0.195655 0.683143 | |
| H -1.611675 0.025237 -1.392240 | |
| H -2.259995 -1.516396 -0.633799 | |
| H -3.881648 2.231369 0.705041 | |
| H -1.623745 2.012825 -1.405136 | |
| H -2.232856 3.550370 -0.613260 | |
| C 0.139057 1.572934 0.691476 | |
| C 0.129866 0.252416 0.630417 | |
| H 0.636783 2.198155 -0.047021 | |
| H -0.253385 2.128845 1.539926 | |
| H 0.601010 -0.305988 -0.172426 | |
| H -0.259419 -0.373792 1.427090 | |
| 16 | |
| 14.549960 | |
| C -3.132783 1.734941 0.040284 | |
| C -3.150371 0.285697 0.013438 | |
| C -2.202530 2.431217 -0.628680 | |
| C -2.221903 -0.410179 -0.656847 | |
| H -3.877180 -0.220889 0.660889 | |
| H -1.661798 0.039685 -1.477583 | |
| H -2.157446 -1.495096 -0.598840 | |
| H -3.846413 2.235800 0.706855 | |
| H -1.657537 1.987122 -1.462369 | |
| H -2.104845 3.507248 -0.542266 | |
| C -0.172318 1.608593 0.619852 | |
| C -0.198398 0.275831 0.589876 | |
| H 0.425173 2.197772 -0.073503 | |
| H -0.502879 2.170732 1.494004 | |
| H 0.383851 -0.298035 -0.122186 | |
| H -0.555791 -0.310985 1.434136 | |
| 16 | |
| 25.837980 | |
| C -3.168698 1.717028 0.022978 | |
| C -3.192594 0.311913 0.011556 | |
| C -2.141964 2.382867 -0.602786 | |
| C -2.192267 -0.380007 -0.628093 | |
| H -3.924436 -0.210952 0.636409 | |
| H -1.708994 0.042689 -1.516043 | |
| H -2.123205 -1.463194 -0.551587 | |
| H -3.883587 2.254948 0.655311 | |
| H -1.670093 1.951567 -1.495085 | |
| H -2.036510 3.461256 -0.514528 | |
| C -0.488619 1.653713 0.543785 | |
| C -0.495426 0.278747 0.504527 | |
| H 0.212883 2.219109 -0.069258 | |
| H -0.814633 2.183860 1.436761 | |
| H 0.191065 -0.254231 -0.153788 | |
| H -0.812860 -0.302632 1.369008 | |
| 16 | |
| 2.865770 | |
| C -3.210805 1.679442 0.031955 | |
| C -3.243855 0.338154 0.028717 | |
| C -2.051684 2.351315 -0.547669 | |
| C -2.126196 -0.357624 -0.593323 | |
| H -3.973850 -0.212612 0.635308 | |
| H -1.678826 0.002038 -1.530262 | |
| H -2.070054 -1.450913 -0.534884 | |
| H -3.931027 2.254865 0.623174 | |
| H -1.639283 2.014601 -1.514296 | |
| H -1.988913 3.431580 -0.390799 | |
| C -0.714594 1.723872 0.433984 | |
| C -0.749148 0.243410 0.441666 | |
| H 0.074384 2.243661 -0.122664 | |
| H -1.112890 2.250830 1.305643 | |
| H 0.030356 -0.289444 -0.117500 | |
| H -1.098106 -0.285681 1.340003 | |
| 16 | |
| -30.308580 | |
| C -3.301074 1.707268 -0.001315 | |
| C -3.314155 0.361313 0.026059 | |
| C -2.055052 2.319985 -0.511631 | |
| C -2.119515 -0.324149 -0.528365 | |
| H -4.099705 -0.196250 0.515998 | |
| H -1.778832 0.057315 -1.522380 | |
| H -2.085404 -1.424802 -0.476875 | |
| H -4.039811 2.312117 0.514158 | |
| H -1.745346 1.885592 -1.479438 | |
| H -2.013064 3.418810 -0.510826 | |
| C -0.915070 1.752288 0.426432 | |
| C -0.892714 0.235103 0.370917 | |
| H -0.019137 2.222115 -0.024153 | |
| H -1.126871 2.151236 1.434366 | |
| H -0.009224 -0.169611 -0.155250 | |
| H -1.094258 -0.279665 1.315286 | |
| 16 | |
| -45.321000 | |
| C -3.363106 1.691547 -0.006793 | |
| C -3.388721 0.352919 -0.038666 | |
| C -2.107042 2.347315 -0.461198 | |
| C -2.143882 -0.322555 -0.489883 | |
| H -4.202121 -0.239395 0.388398 | |
| H -1.920625 -0.050311 -1.541832 | |
| H -2.171562 -1.423886 -0.421457 | |
| H -4.176585 2.295693 0.396944 | |
| H -1.899968 2.086706 -1.519152 | |
| H -2.133992 3.447042 -0.376394 | |
| C -0.942312 1.762649 0.367929 | |
| C -0.972545 0.232764 0.357640 | |
| H -0.008911 2.166895 -0.065787 | |
| H -1.076683 2.147236 1.395274 | |
| H -0.058901 -0.213993 -0.067168 | |
| H -1.135471 -0.158849 1.378467 | |
| 16 | |
| -45.833440 | |
| C -3.341113 1.679522 -0.031181 | |
| C -3.359324 0.368072 -0.034744 | |
| C -2.048944 2.391071 -0.413498 | |
| C -2.089630 -0.377925 -0.426432 | |
| H -4.238000 -0.200751 0.227730 | |
| H -1.926778 -0.268605 -1.494705 | |
| H -2.178025 -1.437458 -0.219913 | |
| H -4.203415 2.271195 0.235013 | |
| H -1.879821 2.280524 -1.480625 | |
| H -2.108204 3.451839 -0.202965 | |
| C -0.850009 1.766657 0.356531 | |
| C -0.862888 0.206104 0.332781 | |
| H 0.076555 2.138200 -0.064488 | |
| H -0.892198 2.107582 1.383589 | |
| H 0.045973 -0.167108 -0.123812 | |
| H -0.882888 -0.164929 1.350039 |
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