SN1 tert.-butanol
Author: Dennis Svatunek
Date:
18.02.2024
Version:
1.1
License:
CC BY-NC
Description:
SN1 tert.-butanol
View Code
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var xyz = ` 16\nStep 1: E=-234.111760603\nC 0.000 0.000 0.000\nO 3.005 -0.066 0.082\nH 2.819 0.622 -0.594\nH 2.821 -0.905 -0.384\nC -0.016 1.426 0.328\nH 0.156 2.090 -0.530\nH -1.015 1.626 0.776\nH 0.686 1.628 1.160\nC -0.146 -0.999 1.064\nH -1.066 -1.579 0.843\nH 0.664 -1.748 0.969\nH -0.187 -0.575 2.076\nC 0.045 -0.429 -1.400\nH -0.936 -0.120 -1.827\nH 0.785 0.162 -1.969\nH 0.174 -1.512 -1.534\n 16\nStep 2: E=-234.111888344\nC 0.000 0.000 0.000\nO 2.973 -0.064 0.080\nH 2.805 0.618 -0.600\nH 2.820 -0.906 -0.391\nC -0.021 1.427 0.328\nH 0.158 2.090 -0.528\nH -1.026 1.626 0.764\nH 0.671 1.631 1.166\nC -0.151 -0.998 1.062\nH -1.081 -1.567 0.842\nH 0.650 -1.756 0.963\nH -0.185 -0.576 2.075\nC 0.041 -0.429 -1.401\nH -0.945 -0.126 -1.823\nH 0.775 0.164 -1.975\nH 0.174 -1.511 -1.535\n 16\nStep 3: E=-234.112015387\nC 0.000 0.000 0.000\nO 2.938 -0.061 0.078\nH 2.802 0.617 -0.612\nH 2.815 -0.907 -0.397\nC -0.026 1.427 0.329\nH 0.158 2.091 -0.526\nH -1.037 1.623 0.753\nH 0.657 1.634 1.173\nC -0.156 -0.999 1.062\nH -1.091 -1.558 0.842\nH 0.638 -1.764 0.961\nH -0.186 -0.577 2.075\nC 0.038 -0.429 -1.401\nH -0.952 -0.130 -1.819\nH 0.768 0.166 -1.978\nH 0.174 -1.510 -1.535\n 16\nStep 4: E=-234.112157824\nC 0.000 0.000 0.000\nO 2.904 -0.060 0.078\nH 2.797 0.619 -0.618\nH 2.806 -0.905 -0.404\nC -0.031 1.428 0.329\nH 0.161 2.091 -0.524\nH -1.049 1.619 0.739\nH 0.640 1.638 1.181\nC -0.160 -0.999 1.061\nH -1.103 -1.548 0.844\nH 0.624 -1.772 0.959\nH -0.185 -0.578 2.075\nC 0.034 -0.428 -1.402\nH -0.961 -0.137 -1.813\nH 0.757 0.169 -1.984\nH 0.174 -1.509 -1.536\n 16\nStep 5: E=-234.112316656\nC 0.000 0.000 0.000\nO 2.870 -0.058 0.078\nH 2.789 0.622 -0.621\nH 2.795 -0.903 -0.410\nC -0.036 1.428 0.329\nH 0.164 2.091 -0.522\nH -1.062 1.616 0.722\nH 0.621 1.641 1.191\nC -0.165 -0.999 1.061\nH -1.116 -1.535 0.846\nH 0.610 -1.782 0.956\nH -0.182 -0.579 2.075\nC 0.028 -0.428 -1.403\nH -0.972 -0.145 -1.806\nH 0.743 0.173 -1.990\nH 0.174 -1.508 -1.537\n 16\nStep 6: E=-234.112495195\nC 0.000 0.000 0.000\nO 2.835 -0.057 0.078\nH 2.781 0.623 -0.623\nH 2.781 -0.902 -0.411\nC -0.042 1.428 0.329\nH 0.168 2.092 -0.520\nH -1.075 1.613 0.705\nH 0.602 1.645 1.200\nC -0.169 -1.000 1.061\nH -1.128 -1.523 0.849\nH 0.595 -1.791 0.952\nH -0.179 -0.580 2.075\nC 0.022 -0.428 -1.403\nH -0.985 -0.154 -1.798\nH 0.727 0.178 -1.997\nH 0.174 -1.507 -1.538\n 16\nStep 7: E=-234.112694064\nC 0.000 0.000 0.000\nO 2.801 -0.056 0.079\nH 2.774 0.624 -0.625\nH 2.767 -0.901 -0.413\nC -0.047 1.428 0.329\nH 0.171 2.092 -0.518\nH -1.087 1.610 0.687\nH 0.583 1.648 1.209\nC -0.173 -1.000 1.060\nH -1.141 -1.509 0.853\nH 0.580 -1.801 0.949\nH -0.175 -0.581 2.075\nC 0.015 -0.428 -1.404\nH -0.998 -0.164 -1.789\nH 0.710 0.182 -2.005\nH 0.174 -1.506 -1.539\n 16\nStep 8: E=-234.112919649\nC 0.000 0.000 0.000\nO 2.767 -0.054 0.079\nH 2.769 0.625 -0.625\nH 2.754 -0.900 -0.412\nC -0.052 1.428 0.330\nH 0.173 2.092 -0.515\nH -1.098 1.607 0.671\nH 0.565 1.651 1.216\nC -0.178 -1.000 1.060\nH -1.153 -1.496 0.857\nH 0.565 -1.811 0.945\nH -0.171 -0.582 2.075\nC 0.008 -0.427 -1.405\nH -1.011 -0.174 -1.781\nH 0.694 0.187 -2.012\nH 0.174 -1.505 -1.540\n 16\nStep 9: E=-234.113171838\nC 0.000 0.000 0.000\nO 2.732 -0.053 0.080\nH 2.761 0.626 -0.624\nH 2.740 -0.899 -0.411\nC -0.058 1.429 0.330\nH 0.175 2.092 -0.513\nH -1.110 1.604 0.656\nH 0.548 1.654 1.224\nC -0.182 -1.001 1.060\nH -1.166 -1.482 0.862\nH 0.549 -1.820 0.941\nH -0.166 -0.583 2.075\nC 0.001 -0.427 -1.405\nH -1.024 -0.184 -1.772\nH 0.676 0.191 -2.019\nH 0.175 -1.503 -1.541\n 16\nStep 10: E=-234.113452123\nC 0.000 0.000 0.000\nO 2.698 -0.053 0.081\nH 2.751 0.625 -0.623\nH 2.725 -0.900 -0.408\nC -0.064 1.429 0.330\nH 0.176 2.093 -0.511\nH -1.120 1.601 0.643\nH 0.532 1.657 1.230\nC -0.187 -1.001 1.060\nH -1.178 -1.467 0.867\nH 0.533 -1.829 0.938\nH -0.162 -0.584 2.075\nC -0.006 -0.427 -1.406\nH -1.036 -0.194 -1.763\nH 0.659 0.196 -2.026\nH 0.175 -1.502 -1.543\n 16\nStep 11: E=-234.113756828\nC 0.000 0.000 0.000\nO 2.663 -0.052 0.082\nH 2.739 0.626 -0.620\nH 2.710 -0.900 -0.404\nC -0.070 1.429 0.330\nH 0.176 2.093 -0.509\nH -1.130 1.598 0.629\nH 0.516 1.660 1.235\nC -0.191 -1.001 1.060\nH -1.191 -1.453 0.872\nH 0.517 -1.839 0.934\nH -0.157 -0.586 2.075\nC -0.014 -0.427 -1.407\nH -1.049 -0.204 -1.755\nH 0.642 0.200 -2.032\nH 0.175 -1.501 -1.544\n 16\nStep 12: E=-234.114085314\nC 0.000 0.000 0.000\nO 2.628 -0.051 0.083\nH 2.722 0.626 -0.617\nH 2.694 -0.900 -0.400\nC -0.076 1.430 0.330\nH 0.176 2.094 -0.507\nH -1.140 1.596 0.617\nH 0.501 1.663 1.241\nC -0.195 -1.001 1.060\nH -1.203 -1.437 0.878\nH 0.501 -1.848 0.930\nH -0.151 -0.587 2.076\nC -0.021 -0.427 -1.408\nH -1.062 -0.214 -1.747\nH 0.625 0.204 -2.038\nH 0.174 -1.499 -1.546\n 16\nStep 13: E=-234.114435434\nC 0.000 0.000 0.000\nO 2.594 -0.050 0.085\nH 2.703 0.627 -0.613\nH 2.678 -0.899 -0.395\nC -0.082 1.430 0.330\nH 0.176 2.095 -0.505\nH -1.150 1.593 0.605\nH 0.486 1.666 1.246\nC -0.200 -1.002 1.060\nH -1.216 -1.421 0.885\nH 0.484 -1.857 0.925\nH -0.144 -0.589 2.076\nC -0.029 -0.426 -1.408\nH -1.074 -0.223 -1.738\nH 0.608 0.208 -2.044\nH 0.173 -1.497 -1.547\n 16\nStep 14: E=-234.114809617\nC 0.000 0.000 0.000\nO 2.559 -0.049 0.087\nH 2.684 0.629 -0.608\nH 2.660 -0.898 -0.390\nC -0.088 1.430 0.331\nH 0.175 2.095 -0.503\nH -1.159 1.591 0.593\nH 0.471 1.668 1.250\nC -0.204 -1.002 1.060\nH -1.228 -1.404 0.892\nH 0.465 -1.867 0.920\nH -0.137 -0.591 2.076\nC -0.038 -0.426 -1.409\nH -1.087 -0.232 -1.730\nH 0.590 0.212 -2.050\nH 0.172 -1.496 -1.549\n 16\nStep 15: E=-234.115209354\nC 0.000 0.000 0.000\nO 2.524 -0.048 0.089\nH 2.663 0.630 -0.604\nH 2.642 -0.897 -0.384\nC -0.094 1.431 0.331\nH 0.174 2.096 -0.501\nH -1.169 1.589 0.582\nH 0.456 1.671 1.254\nC -0.209 -1.002 1.060\nH -1.241 -1.387 0.900\nH 0.447 -1.877 0.915\nH -0.129 -0.593 2.076\nC -0.047 -0.426 -1.410\nH -1.100 -0.241 -1.722\nH 0.572 0.216 -2.056\nH 0.170 -1.494 -1.551\n 16\nStep 16: E=-234.115637775\nC 0.000 0.000 0.000\nO 2.489 -0.047 0.091\nH 2.642 0.631 -0.599\nH 2.624 -0.897 -0.377\nC -0.101 1.431 0.331\nH 0.173 2.097 -0.499\nH -1.178 1.586 0.571\nH 0.442 1.674 1.258\nC -0.214 -1.002 1.060\nH -1.253 -1.369 0.908\nH 0.428 -1.886 0.910\nH -0.122 -0.595 2.076\nC -0.056 -0.426 -1.410\nH -1.113 -0.249 -1.714\nH 0.554 0.219 -2.062\nH 0.166 -1.492 -1.553\n 16\nStep 17: E=-234.116094301\nC 0.000 0.000 0.000\nO 2.454 -0.046 0.093\nH 2.621 0.632 -0.594\nH 2.605 -0.896 -0.370\nC -0.108 1.432 0.331\nH 0.171 2.097 -0.497\nH -1.187 1.584 0.561\nH 0.428 1.677 1.262\nC -0.219 -1.002 1.060\nH -1.265 -1.352 0.916\nH 0.409 -1.895 0.906\nH -0.114 -0.597 2.076\nC -0.065 -0.425 -1.411\nH -1.126 -0.256 -1.705\nH 0.537 0.222 -2.067\nH 0.163 -1.491 -1.555\n 16\nStep 18: E=-234.11657947\nC 0.000 0.000 0.000\nO 2.419 -0.045 0.095\nH 2.600 0.632 -0.589\nH 2.583 -0.896 -0.362\nC -0.115 1.432 0.332\nH 0.168 2.098 -0.495\nH -1.196 1.582 0.551\nH 0.414 1.679 1.265\nC -0.224 -1.002 1.060\nH -1.277 -1.334 0.924\nH 0.390 -1.903 0.901\nH -0.107 -0.600 2.076\nC -0.075 -0.425 -1.412\nH -1.139 -0.263 -1.697\nH 0.519 0.225 -2.073\nH 0.158 -1.489 -1.558\n 16\nStep 19: E=-234.117091966\nC 0.000 0.000 0.000\nO 2.383 -0.044 0.097\nH 2.578 0.633 -0.585\nH 2.559 -0.896 -0.355\nC -0.122 1.433 0.332\nH 0.166 2.099 -0.493\nH -1.206 1.580 0.541\nH 0.400 1.682 1.268\nC -0.230 -1.002 1.060\nH -1.289 -1.318 0.932\nH 0.371 -1.911 0.897\nH -0.101 -0.602 2.075\nC -0.085 -0.425 -1.413\nH -1.153 -0.270 -1.689\nH 0.501 0.228 -2.078\nH 0.154 -1.487 -1.560\n 16\nStep 20: E=-234.117633225\nC 0.000 0.000 0.000\nO 2.348 -0.043 0.099\nH 2.555 0.633 -0.580\nH 2.532 -0.896 -0.348\nC -0.130 1.433 0.332\nH 0.162 2.100 -0.491\nH -1.216 1.578 0.531\nH 0.386 1.685 1.271\nC -0.236 -1.002 1.060\nH -1.300 -1.301 0.940\nH 0.352 -1.918 0.893\nH -0.095 -0.605 2.075\nC -0.096 -0.424 -1.413\nH -1.166 -0.277 -1.681\nH 0.482 0.230 -2.083\nH 0.148 -1.486 -1.563\n 16\nStep 21: E=-234.118202748\nC 0.000 0.000 0.000\nO 2.312 -0.042 0.100\nH 2.532 0.633 -0.576\nH 2.504 -0.896 -0.342\nC -0.139 1.434 0.332\nH 0.158 2.101 -0.489\nH -1.226 1.575 0.522\nH 0.371 1.687 1.274\nC -0.242 -1.002 1.061\nH -1.312 -1.285 0.947\nH 0.333 -1.926 0.889\nH -0.090 -0.608 2.075\nC -0.106 -0.424 -1.414\nH -1.179 -0.283 -1.672\nH 0.464 0.233 -2.088\nH 0.142 -1.484 -1.565\n 16\nStep 22: E=-234.118800099\nC 0.000 0.000 0.000\nO 2.275 -0.041 0.102\nH 2.508 0.633 -0.571\nH 2.476 -0.897 -0.335\nC -0.147 1.434 0.332\nH 0.154 2.102 -0.487\nH -1.236 1.573 0.512\nH 0.356 1.690 1.277\nC -0.249 -1.002 1.061\nH -1.323 -1.270 0.954\nH 0.314 -1.932 0.886\nH -0.086 -0.611 2.074\nC -0.117 -0.424 -1.415\nH -1.193 -0.289 -1.664\nH 0.445 0.235 -2.093\nH 0.136 -1.482 -1.568\n 16\nStep 23: E=-234.119425057\nC 0.000 0.000 0.000\nO 2.239 -0.041 0.104\nH 2.485 0.632 -0.567\nH 2.447 -0.897 -0.327\nC -0.157 1.435 0.333\nH 0.149 2.103 -0.484\nH -1.247 1.570 0.503\nH 0.340 1.693 1.280\nC -0.256 -1.002 1.061\nH -1.334 -1.255 0.961\nH 0.296 -1.938 0.883\nH -0.082 -0.614 2.074\nC -0.129 -0.423 -1.415\nH -1.207 -0.295 -1.656\nH 0.427 0.237 -2.098\nH 0.130 -1.481 -1.571\n 16\nStep 24: E=-234.120080058\nC 0.000 0.000 0.000\nO 2.202 -0.039 0.105\nH 2.460 0.632 -0.563\nH 2.419 -0.898 -0.319\nC -0.166 1.435 0.333\nH 0.144 2.105 -0.482\nH -1.258 1.567 0.494\nH 0.324 1.696 1.283\nC -0.264 -1.003 1.061\nH -1.345 -1.241 0.967\nH 0.277 -1.944 0.880\nH -0.080 -0.617 2.074\nC -0.140 -0.423 -1.416\nH -1.220 -0.300 -1.647\nH 0.408 0.239 -2.103\nH 0.123 -1.479 -1.573\n 16\nStep 25: E=-234.120771217\nC 0.000 0.000 0.000\nO 2.165 -0.038 0.107\nH 2.435 0.632 -0.559\nH 2.391 -0.898 -0.311\nC -0.176 1.436 0.333\nH 0.138 2.106 -0.479\nH -1.269 1.564 0.485\nH 0.308 1.698 1.286\nC -0.272 -1.003 1.061\nH -1.356 -1.228 0.973\nH 0.259 -1.949 0.878\nH -0.079 -0.620 2.073\nC -0.152 -0.423 -1.416\nH -1.234 -0.305 -1.639\nH 0.389 0.241 -2.107\nH 0.115 -1.477 -1.576\n 16\nStep 26: E=-234.121503464\nC 0.000 0.000 0.000\nO 2.127 -0.037 0.108\nH 2.407 0.632 -0.555\nH 2.362 -0.898 -0.303\nC -0.187 1.436 0.334\nH 0.131 2.108 -0.477\nH -1.281 1.561 0.476\nH 0.291 1.701 1.289\nC -0.281 -1.003 1.061\nH -1.367 -1.215 0.978\nH 0.241 -1.954 0.876\nH -0.079 -0.623 2.073\nC -0.165 -0.422 -1.417\nH -1.249 -0.310 -1.631\nH 0.370 0.243 -2.112\nH 0.106 -1.476 -1.579\n 16\nStep 27: E=-234.122282509\nC 0.000 0.000 0.000\nO 2.089 -0.036 0.109\nH 2.378 0.633 -0.551\nH 2.332 -0.898 -0.295\nC -0.198 1.437 0.334\nH 0.124 2.110 -0.474\nH -1.294 1.557 0.468\nH 0.274 1.704 1.291\nC -0.290 -1.003 1.061\nH -1.379 -1.203 0.982\nH 0.223 -1.958 0.874\nH -0.080 -0.626 2.072\nC -0.178 -0.422 -1.418\nH -1.263 -0.314 -1.623\nH 0.351 0.244 -2.116\nH 0.097 -1.474 -1.582\n 16\nStep 28: E=-234.123111927\nC 0.000 0.000 0.000\nO 2.051 -0.035 0.110\nH 2.346 0.634 -0.548\nH 2.302 -0.899 -0.288\nC -0.210 1.437 0.334\nH 0.115 2.112 -0.472\nH -1.306 1.554 0.460\nH 0.256 1.706 1.293\nC -0.301 -1.003 1.061\nH -1.391 -1.192 0.986\nH 0.204 -1.962 0.873\nH -0.083 -0.629 2.072\nC -0.191 -0.421 -1.418\nH -1.278 -0.318 -1.615\nH 0.332 0.246 -2.120\nH 0.087 -1.472 -1.586\n 16\nStep 29: E=-234.123989953\nC 0.000 0.000 0.000\nO 2.012 -0.034 0.110\nH 2.315 0.634 -0.545\nH 2.271 -0.899 -0.281\nC -0.223 1.438 0.334\nH 0.106 2.113 -0.469\nH -1.319 1.550 0.452\nH 0.238 1.709 1.296\nC -0.311 -1.003 1.061\nH -1.403 -1.181 0.989\nH 0.186 -1.966 0.873\nH -0.087 -0.632 2.072\nC -0.204 -0.421 -1.419\nH -1.293 -0.321 -1.608\nH 0.312 0.247 -2.124\nH 0.077 -1.471 -1.589\n 16\nStep 30: E=-234.124912993\nC 0.000 0.000 0.000\nO 1.974 -0.034 0.111\nH 2.284 0.634 -0.542\nH 2.241 -0.900 -0.273\nC -0.235 1.438 0.334\nH 0.097 2.115 -0.467\nH -1.333 1.545 0.444\nH 0.220 1.712 1.298\nC -0.323 -1.003 1.061\nH -1.416 -1.171 0.991\nH 0.168 -1.970 0.872\nH -0.092 -0.635 2.072\nC -0.218 -0.421 -1.419\nH -1.308 -0.324 -1.600\nH 0.293 0.248 -2.128\nH 0.066 -1.470 -1.592\n 16\nStep 31: E=-234.125874901\nC 0.000 0.000 0.000\nO 1.935 -0.033 0.111\nH 2.253 0.635 -0.539\nH 2.211 -0.900 -0.265\nC -0.248 1.438 0.334\nH 0.087 2.117 -0.465\nH -1.346 1.541 0.436\nH 0.202 1.714 1.300\nC -0.334 -1.002 1.061\nH -1.428 -1.161 0.994\nH 0.149 -1.974 0.871\nH -0.098 -0.637 2.071\nC -0.232 -0.420 -1.420\nH -1.323 -0.327 -1.592\nH 0.274 0.249 -2.132\nH 0.054 -1.468 -1.595\n 16\nStep 32: E=-234.126868575\nC 0.000 0.000 0.000\nO 1.895 -0.032 0.111\nH 2.222 0.635 -0.536\nH 2.181 -0.901 -0.256\nC -0.261 1.438 0.334\nH 0.076 2.119 -0.462\nH -1.360 1.537 0.429\nH 0.183 1.717 1.302\nC -0.346 -1.002 1.061\nH -1.441 -1.151 0.995\nH 0.130 -1.977 0.871\nH -0.105 -0.640 2.071\nC -0.247 -0.419 -1.420\nH -1.338 -0.330 -1.585\nH 0.254 0.250 -2.136\nH 0.042 -1.466 -1.598\n 16\nStep 33: E=-234.127885636\nC 0.000 0.000 0.000\nO 1.856 -0.031 0.111\nH 2.191 0.636 -0.532\nH 2.150 -0.901 -0.248\nC -0.275 1.438 0.334\nH 0.066 2.121 -0.460\nH -1.373 1.532 0.422\nH 0.164 1.719 1.303\nC -0.358 -1.002 1.061\nH -1.454 -1.142 0.997\nH 0.111 -1.980 0.871\nH -0.112 -0.643 2.071\nC -0.262 -0.419 -1.420\nH -1.354 -0.332 -1.577\nH 0.234 0.251 -2.139\nH 0.030 -1.465 -1.601\n 16\nStep 34: E=-234.128915245\nC 0.000 0.000 0.000\nO 1.817 -0.030 0.111\nH 2.159 0.638 -0.528\nH 2.119 -0.901 -0.240\nC -0.288 1.439 0.334\nH 0.055 2.123 -0.457\nH -1.387 1.528 0.415\nH 0.146 1.722 1.305\nC -0.371 -1.002 1.060\nH -1.467 -1.133 0.998\nH 0.093 -1.983 0.870\nH -0.119 -0.646 2.070\nC -0.277 -0.418 -1.420\nH -1.369 -0.334 -1.569\nH 0.215 0.253 -2.143\nH 0.017 -1.463 -1.605\n 16\nStep 35: E=-234.129935921\nC 0.000 0.000 0.000\nO 1.777 -0.029 0.111\nH 2.127 0.641 -0.525\nH 2.089 -0.900 -0.232\nC -0.301 1.439 0.333\nH 0.045 2.125 -0.455\nH -1.400 1.524 0.407\nH 0.128 1.724 1.306\nC -0.384 -1.002 1.060\nH -1.480 -1.124 0.999\nH 0.074 -1.985 0.869\nH -0.127 -0.649 2.070\nC -0.291 -0.417 -1.421\nH -1.385 -0.335 -1.562\nH 0.195 0.255 -2.146\nH 0.004 -1.461 -1.608\n 16\nStep 36: E=-234.130908982\nC 0.000 0.000 0.000\nO 1.738 -0.027 0.110\nH 2.096 0.643 -0.521\nH 2.060 -0.899 -0.224\nC -0.313 1.439 0.333\nH 0.035 2.127 -0.453\nH -1.413 1.520 0.400\nH 0.110 1.726 1.308\nC -0.396 -1.001 1.059\nH -1.493 -1.115 1.000\nH 0.055 -1.988 0.868\nH -0.134 -0.652 2.069\nC -0.305 -0.415 -1.421\nH -1.399 -0.336 -1.554\nH 0.176 0.257 -2.148\nH -0.008 -1.458 -1.612\n 16\nStep 37: E=-234.131778535\nC 0.000 0.000 0.000\nO 1.699 -0.025 0.109\nH 2.065 0.646 -0.517\nH 2.032 -0.897 -0.214\nC -0.326 1.439 0.333\nH 0.027 2.129 -0.451\nH -1.425 1.517 0.392\nH 0.092 1.728 1.309\nC -0.408 -1.001 1.059\nH -1.505 -1.105 1.001\nH 0.037 -1.990 0.867\nH -0.141 -0.655 2.069\nC -0.319 -0.414 -1.421\nH -1.414 -0.338 -1.547\nH 0.158 0.259 -2.151\nH -0.019 -1.456 -1.615\n 16\nStep 38: E=-234.132479126\nC 0.000 0.000 0.000\nO 1.661 -0.023 0.108\nH 2.036 0.647 -0.515\nH 2.004 -0.896 -0.202\nC -0.337 1.439 0.333\nH 0.020 2.131 -0.447\nH -1.437 1.515 0.384\nH 0.075 1.730 1.312\nC -0.418 -1.000 1.058\nH -1.516 -1.096 1.003\nH 0.020 -1.993 0.865\nH -0.145 -0.659 2.068\nC -0.331 -0.412 -1.421\nH -1.426 -0.341 -1.541\nH 0.140 0.263 -2.153\nH -0.028 -1.453 -1.619\n 16\nStep 39: E=-234.132944439\nC 0.000 0.000 0.000\nO 1.624 -0.020 0.107\nH 2.010 0.645 -0.516\nH 1.976 -0.897 -0.185\nC -0.347 1.439 0.333\nH 0.018 2.132 -0.443\nH -1.447 1.514 0.373\nH 0.057 1.729 1.315\nC -0.427 -1.000 1.058\nH -1.526 -1.086 1.009\nH 0.002 -1.996 0.861\nH -0.145 -0.663 2.067\nC -0.342 -0.411 -1.421\nH -1.437 -0.346 -1.535\nH 0.123 0.267 -2.154\nH -0.033 -1.449 -1.623\n 16\nStep 40: E=-234.133150175\nC 0.000 0.000 0.000\nO 1.599 -0.016 0.106\nH 1.993 0.632 -0.528\nH 1.955 -0.902 -0.151\nC -0.351 1.439 0.333\nH 0.033 2.134 -0.432\nH -1.451 1.520 0.353\nH 0.037 1.723 1.324\nC -0.428 -1.001 1.058\nH -1.528 -1.073 1.025\nH -0.013 -2.001 0.851\nH -0.126 -0.674 2.065\nC -0.345 -0.410 -1.421\nH -1.441 -0.361 -1.532\nH 0.109 0.277 -2.154\nH -0.020 -1.443 -1.629\n`;
viewer.addModelsAsFrames(xyz, "xyz");
viewer.setStyle({}, {stick: {radius: 0.15}, sphere: {scale: 0.25}});
viewer.zoomTo({x: 0, y: 0, z: 0});
viewer.zoom(1.6);
viewer.setBackgroundColor('#f9f9f9');
viewer.rotate(0, {x: 0, y: 1, z: 0});
viewer.setViewStyle({style: 'outline', color: 'black', width: 0.02});
$("#D0405").css("position", "relative");
var frameCount = viewer.getModel().getNumFrames();
$('#D0405_slider').attr('max', frameCount - 1);
function updateFrame(sliderValue) {
var maxSliderValue = viewer.getModel().getNumFrames() - 1;
var invertedValue = maxSliderValue - sliderValue;
viewer.setFrame(invertedValue);
viewer.render();
}
$('#D0405_slider').on('input', function() {
updateFrame(this.value);
});
updateFrame("0");
});
adjustSquares();
})();
</script>