Hardy Cope Rearrangement
Author: Dennis Svatunek
Date:
21.02.2024
Version:
1.0
License:
CC BY-NC
Description:
Hardy Cope Rearrangement
View Code
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var xyz = `16\nStep 46: E=-234.428488137\nC -1.035 2.137 -0.522\nC -0.087 1.559 0.238\nC 1.063 0.728 -0.270\nC 1.063 -0.728 0.270\nC -0.087 -1.559 -0.238\nC -1.035 -2.137 0.522\nH -1.851 2.730 -0.077\nH -0.140 1.681 1.337\nH 1.060 0.717 -1.382\nH 2.022 -1.206 -0.037\nH -1.032 -2.039 1.622\nH -1.851 -2.730 0.077\nH -1.032 2.039 -1.622\nH 1.060 -0.717 1.382\nH 2.022 1.206 0.037\nH -0.140 -1.681 -1.337\n16\nStep 45: E=-234.428440242\nC -1.046 2.114 -0.514\nC -0.078 1.560 0.240\nC 1.069 0.728 -0.272\nC 1.069 -0.728 0.272\nC -0.078 -1.560 -0.240\nC -1.046 -2.114 0.514\nH -1.859 2.707 -0.065\nH -0.114 1.701 1.339\nH 1.059 0.713 -1.384\nH 2.030 -1.205 -0.028\nH -1.061 -1.996 1.612\nH -1.859 -2.707 0.065\nH -1.061 1.996 -1.612\nH 1.059 -0.713 1.384\nH 2.030 1.205 0.028\nH -0.114 -1.701 -1.339\n16\nStep 44: E=-234.428386304\nC -1.056 2.092 -0.505\nC -0.070 1.561 0.241\nC 1.074 0.727 -0.274\nC 1.074 -0.727 0.274\nC -0.070 -1.561 -0.241\nC -1.056 -2.092 0.505\nH -1.867 2.685 -0.053\nH -0.088 1.722 1.338\nH 1.058 0.708 -1.387\nH 2.037 -1.204 -0.019\nH -1.089 -1.953 1.600\nH -1.867 -2.685 0.053\nH -1.089 1.953 -1.600\nH 1.058 -0.708 1.387\nH 2.037 1.204 0.019\nH -0.088 -1.722 -1.338\n16\nStep 43: E=-234.428320897\nC -1.066 2.069 -0.496\nC -0.061 1.562 0.242\nC 1.079 0.727 -0.277\nC 1.079 -0.727 0.277\nC -0.061 -1.562 -0.242\nC -1.066 -2.069 0.496\nH -1.874 2.663 -0.041\nH -0.063 1.744 1.335\nH 1.057 0.703 -1.389\nH 2.044 -1.204 -0.010\nH -1.117 -1.909 1.587\nH -1.874 -2.663 0.041\nH -1.117 1.909 -1.587\nH 1.057 -0.703 1.389\nH 2.044 1.204 0.010\nH -0.063 -1.744 -1.335\n16\nStep 42: E=-234.428243897\nC -1.075 2.046 -0.487\nC -0.053 1.563 0.244\nC 1.084 0.726 -0.279\nC 1.084 -0.726 0.279\nC -0.053 -1.563 -0.244\nC -1.075 -2.046 0.487\nH -1.882 2.642 -0.029\nH -0.037 1.765 1.333\nH 1.056 0.698 -1.391\nH 2.052 -1.203 -0.001\nH -1.145 -1.865 1.574\nH -1.882 -2.642 0.029\nH -1.145 1.865 -1.574\nH 1.056 -0.698 1.391\nH 2.052 1.203 0.001\nH -0.037 -1.765 -1.333\n16\nStep 41: E=-234.428162168\nC -1.085 2.024 -0.477\nC -0.045 1.565 0.244\nC 1.089 0.725 -0.282\nC 1.089 -0.725 0.282\nC -0.045 -1.565 -0.244\nC -1.085 -2.024 0.477\nH -1.889 2.620 -0.016\nH -0.013 1.787 1.329\nH 1.055 0.692 -1.394\nH 2.058 -1.202 0.009\nH -1.171 -1.821 1.559\nH -1.889 -2.620 0.016\nH -1.171 1.821 -1.559\nH 1.055 -0.692 1.394\nH 2.058 1.202 -0.009\nH -0.013 -1.787 -1.329\n16\nStep 40: E=-234.428071221\nC -1.094 2.000 -0.467\nC -0.038 1.566 0.244\nC 1.094 0.725 -0.285\nC 1.094 -0.725 0.285\nC -0.038 -1.566 -0.244\nC -1.094 -2.000 0.467\nH -1.896 2.597 -0.004\nH 0.010 1.808 1.324\nH 1.055 0.686 -1.396\nH 2.065 -1.201 0.018\nH -1.196 -1.776 1.544\nH -1.896 -2.597 0.004\nH -1.196 1.776 -1.544\nH 1.055 -0.686 1.396\nH 2.065 1.201 -0.018\nH 0.010 -1.808 -1.324\n16\nStep 39: E=-234.427971054\nC -1.103 1.977 -0.458\nC -0.030 1.566 0.244\nC 1.099 0.724 -0.287\nC 1.099 -0.724 0.287\nC -0.030 -1.566 -0.244\nC -1.103 -1.977 0.458\nH -1.904 2.574 0.008\nH 0.033 1.829 1.319\nH 1.054 0.682 -1.398\nH 2.071 -1.200 0.026\nH -1.221 -1.732 1.528\nH -1.904 -2.574 -0.008\nH -1.221 1.732 -1.528\nH 1.054 -0.682 1.398\nH 2.071 1.200 -0.026\nH 0.033 -1.829 -1.319\n16\nStep 38: E=-234.427865758\nC -1.111 1.953 -0.448\nC -0.024 1.567 0.244\nC 1.104 0.723 -0.290\nC 1.104 -0.723 0.290\nC -0.024 -1.567 -0.244\nC -1.111 -1.953 0.448\nH -1.911 2.550 0.020\nH 0.053 1.849 1.312\nH 1.055 0.677 -1.400\nH 2.077 -1.200 0.034\nH -1.243 -1.687 1.511\nH -1.911 -2.550 -0.020\nH -1.243 1.687 -1.511\nH 1.055 -0.677 1.400\nH 2.077 1.200 -0.034\nH 0.053 -1.849 -1.312\n16\nStep 37: E=-234.427749386\nC -1.120 1.929 -0.438\nC -0.017 1.567 0.243\nC 1.109 0.723 -0.292\nC 1.109 -0.723 0.292\nC -0.017 -1.567 -0.243\nC -1.120 -1.929 0.438\nH -1.919 2.527 0.030\nH 0.073 1.869 1.306\nH 1.056 0.672 -1.402\nH 2.083 -1.199 0.041\nH -1.266 -1.642 1.495\nH -1.919 -2.527 -0.030\nH -1.266 1.642 -1.495\nH 1.056 -0.672 1.402\nH 2.083 1.199 -0.041\nH 0.073 -1.869 -1.306\n16\nStep 36: E=-234.427624633\nC -1.128 1.904 -0.429\nC -0.012 1.566 0.243\nC 1.115 0.722 -0.294\nC 1.115 -0.722 0.294\nC -0.012 -1.566 -0.243\nC -1.128 -1.904 0.429\nH -1.927 2.500 0.041\nH 0.090 1.886 1.299\nH 1.059 0.669 -1.403\nH 2.089 -1.200 0.046\nH -1.285 -1.598 1.478\nH -1.927 -2.500 -0.041\nH -1.285 1.598 -1.478\nH 1.059 -0.669 1.403\nH 2.089 1.200 -0.046\nH 0.090 -1.886 -1.299\n16\nStep 35: E=-234.427490036\nC -1.136 1.879 -0.419\nC -0.007 1.565 0.243\nC 1.120 0.722 -0.295\nC 1.120 -0.722 0.295\nC -0.007 -1.565 -0.243\nC -1.136 -1.879 0.419\nH -1.936 2.473 0.051\nH 0.105 1.904 1.291\nH 1.062 0.666 -1.404\nH 2.095 -1.200 0.049\nH -1.303 -1.553 1.461\nH -1.936 -2.473 -0.051\nH -1.303 1.553 -1.461\nH 1.062 -0.666 1.404\nH 2.095 1.200 -0.049\nH 0.105 -1.904 -1.291\n16\nStep 34: E=-234.42734329\nC -1.144 1.853 -0.411\nC -0.002 1.564 0.242\nC 1.125 0.722 -0.296\nC 1.125 -0.722 0.296\nC -0.002 -1.564 -0.242\nC -1.144 -1.853 0.411\nH -1.945 2.446 0.060\nH 0.118 1.920 1.284\nH 1.067 0.664 -1.405\nH 2.100 -1.200 0.051\nH -1.320 -1.508 1.445\nH -1.945 -2.446 -0.060\nH -1.320 1.508 -1.445\nH 1.067 -0.664 1.405\nH 2.100 1.200 -0.051\nH 0.118 -1.920 -1.284\n16\nStep 33: E=-234.427185211\nC -1.151 1.826 -0.403\nC 0.001 1.561 0.242\nC 1.131 0.723 -0.295\nC 1.131 -0.723 0.295\nC 0.001 -1.561 -0.242\nC -1.151 -1.826 0.403\nH -1.954 2.416 0.068\nH 0.128 1.934 1.277\nH 1.073 0.664 -1.405\nH 2.105 -1.201 0.050\nH -1.333 -1.464 1.429\nH -1.954 -2.416 -0.068\nH -1.333 1.464 -1.429\nH 1.073 -0.664 1.405\nH 2.105 1.201 -0.050\nH 0.128 -1.934 -1.277\n16\nStep 32: E=-234.427011911\nC -1.157 1.799 -0.395\nC 0.004 1.558 0.242\nC 1.137 0.723 -0.295\nC 1.137 -0.723 0.295\nC 0.004 -1.558 -0.242\nC -1.157 -1.799 0.395\nH -1.964 2.385 0.075\nH 0.135 1.946 1.271\nH 1.081 0.665 -1.404\nH 2.110 -1.203 0.047\nH -1.345 -1.420 1.415\nH -1.964 -2.385 -0.075\nH -1.345 1.420 -1.415\nH 1.081 -0.665 1.404\nH 2.110 1.203 -0.047\nH 0.135 -1.946 -1.271\n16\nStep 31: E=-234.426818776\nC -1.164 1.772 -0.388\nC 0.006 1.555 0.242\nC 1.143 0.724 -0.293\nC 1.143 -0.724 0.293\nC 0.006 -1.555 -0.242\nC -1.164 -1.772 0.388\nH -1.974 2.353 0.080\nH 0.141 1.958 1.265\nH 1.090 0.667 -1.402\nH 2.114 -1.204 0.042\nH -1.355 -1.377 1.401\nH -1.974 -2.353 -0.080\nH -1.355 1.377 -1.401\nH 1.090 -0.667 1.402\nH 2.114 1.204 -0.042\nH 0.141 -1.958 -1.265\n16\nStep 30: E=-234.426604067\nC -1.170 1.744 -0.383\nC 0.007 1.551 0.242\nC 1.149 0.725 -0.291\nC 1.149 -0.725 0.291\nC 0.007 -1.551 -0.242\nC -1.170 -1.744 0.383\nH -1.985 2.320 0.084\nH 0.143 1.967 1.260\nH 1.100 0.671 -1.400\nH 2.118 -1.207 0.034\nH -1.361 -1.335 1.389\nH -1.985 -2.320 -0.084\nH -1.361 1.335 -1.389\nH 1.100 -0.671 1.400\nH 2.118 1.207 -0.034\nH 0.143 -1.967 -1.260\n16\nStep 29: E=-234.426362672\nC -1.175 1.716 -0.378\nC 0.007 1.546 0.243\nC 1.155 0.727 -0.287\nC 1.155 -0.727 0.287\nC 0.007 -1.546 -0.243\nC -1.175 -1.716 0.378\nH -1.996 2.286 0.087\nH 0.142 1.975 1.255\nH 1.112 0.677 -1.397\nH 2.122 -1.209 0.024\nH -1.366 -1.293 1.379\nH -1.996 -2.286 -0.087\nH -1.366 1.293 -1.379\nH 1.112 -0.677 1.397\nH 2.122 1.209 -0.024\nH 0.142 -1.975 -1.255\n16\nStep 28: E=-234.426087637\nC -1.181 1.688 -0.374\nC 0.007 1.541 0.244\nC 1.161 0.729 -0.283\nC 1.161 -0.729 0.283\nC 0.007 -1.541 -0.244\nC -1.181 -1.688 0.374\nH -2.008 2.252 0.088\nH 0.140 1.981 1.252\nH 1.125 0.684 -1.394\nH 2.125 -1.212 0.012\nH -1.369 -1.252 1.370\nH -2.008 -2.252 -0.088\nH -1.369 1.252 -1.370\nH 1.125 -0.684 1.394\nH 2.125 1.212 -0.012\nH 0.140 -1.981 -1.252\n16\nStep 27: E=-234.425773022\nC -1.185 1.660 -0.371\nC 0.006 1.536 0.245\nC 1.167 0.731 -0.279\nC 1.167 -0.731 0.279\nC 0.006 -1.536 -0.245\nC -1.185 -1.660 0.371\nH -2.019 2.217 0.088\nH 0.136 1.986 1.249\nH 1.138 0.692 -1.390\nH 2.128 -1.214 -0.002\nH -1.370 -1.213 1.362\nH -2.019 -2.217 -0.088\nH -1.370 1.213 -1.362\nH 1.138 -0.692 1.390\nH 2.128 1.214 0.002\nH 0.136 -1.986 -1.249\n16\nStep 26: E=-234.425414053\nC -1.189 1.633 -0.368\nC 0.004 1.530 0.247\nC 1.172 0.733 -0.274\nC 1.172 -0.733 0.274\nC 0.004 -1.530 -0.247\nC -1.189 -1.633 0.368\nH -2.030 2.181 0.087\nH 0.130 1.989 1.246\nH 1.152 0.701 -1.385\nH 2.130 -1.217 -0.018\nH -1.369 -1.175 1.356\nH -2.030 -2.181 -0.087\nH -1.369 1.175 -1.356\nH 1.152 -0.701 1.385\nH 2.130 1.217 0.018\nH 0.130 -1.989 -1.246\n16\nStep 25: E=-234.425002388\nC -1.193 1.605 -0.366\nC 0.003 1.524 0.248\nC 1.178 0.736 -0.268\nC 1.178 -0.736 0.268\nC 0.003 -1.524 -0.248\nC -1.193 -1.605 0.366\nH -2.042 2.145 0.086\nH 0.123 1.992 1.244\nH 1.167 0.711 -1.380\nH 2.132 -1.220 -0.034\nH -1.368 -1.137 1.350\nH -2.042 -2.145 -0.086\nH -1.368 1.137 -1.350\nH 1.167 -0.711 1.380\nH 2.132 1.220 0.034\nH 0.123 -1.992 -1.244\n16\nStep 24: E=-234.424531619\nC -1.197 1.577 -0.364\nC 0.001 1.517 0.249\nC 1.184 0.738 -0.263\nC 1.184 -0.738 0.263\nC 0.001 -1.517 -0.249\nC -1.197 -1.577 0.364\nH -2.053 2.108 0.084\nH 0.115 1.992 1.243\nH 1.181 0.721 -1.375\nH 2.134 -1.222 -0.050\nH -1.365 -1.102 1.345\nH -2.053 -2.108 -0.084\nH -1.365 1.102 -1.345\nH 1.181 -0.721 1.375\nH 2.134 1.222 0.050\nH 0.115 -1.992 -1.243\n16\nStep 23: E=-234.423991511\nC -1.200 1.549 -0.363\nC -0.001 1.510 0.251\nC 1.189 0.741 -0.258\nC 1.189 -0.741 0.258\nC -0.001 -1.510 -0.251\nC -1.200 -1.549 0.363\nH -2.063 2.070 0.083\nH 0.106 1.992 1.242\nH 1.195 0.730 -1.369\nH 2.136 -1.225 -0.066\nH -1.362 -1.067 1.341\nH -2.063 -2.070 -0.083\nH -1.362 1.067 -1.341\nH 1.195 -0.730 1.369\nH 2.136 1.225 0.066\nH 0.106 -1.992 -1.242\n16\nStep 22: E=-234.42337087\nC -1.203 1.521 -0.361\nC -0.003 1.503 0.252\nC 1.195 0.743 -0.253\nC 1.195 -0.743 0.253\nC -0.003 -1.503 -0.252\nC -1.203 -1.521 0.361\nH -2.074 2.031 0.083\nH 0.097 1.990 1.241\nH 1.209 0.739 -1.364\nH 2.138 -1.227 -0.081\nH -1.358 -1.033 1.338\nH -2.074 -2.031 -0.083\nH -1.358 1.033 -1.338\nH 1.209 -0.739 1.364\nH 2.138 1.227 0.081\nH 0.097 -1.990 -1.241\n16\nStep 21: E=-234.422659607\nC -1.206 1.493 -0.359\nC -0.005 1.496 0.253\nC 1.200 0.745 -0.248\nC 1.200 -0.745 0.248\nC -0.005 -1.496 -0.253\nC -1.206 -1.493 0.359\nH -2.084 1.991 0.083\nH 0.088 1.986 1.241\nH 1.221 0.748 -1.360\nH 2.139 -1.230 -0.095\nH -1.354 -1.001 1.335\nH -2.084 -1.991 -0.083\nH -1.354 1.001 -1.335\nH 1.221 -0.748 1.360\nH 2.139 1.230 0.095\nH 0.088 -1.986 -1.241\n16\nStep 20: E=-234.421843663\nC -1.208 1.465 -0.357\nC -0.007 1.488 0.254\nC 1.205 0.747 -0.244\nC 1.205 -0.747 0.244\nC -0.007 -1.488 -0.254\nC -1.208 -1.465 0.357\nH -2.094 1.949 0.085\nH 0.080 1.980 1.241\nH 1.233 0.755 -1.355\nH 2.140 -1.232 -0.108\nH -1.349 -0.971 1.333\nH -2.094 -1.949 -0.085\nH -1.349 0.971 -1.333\nH 1.233 -0.755 1.355\nH 2.140 1.232 0.108\nH 0.080 -1.980 -1.241\n16\nStep 19: E=-234.420907749\nC -1.210 1.436 -0.355\nC -0.008 1.480 0.254\nC 1.210 0.749 -0.241\nC 1.210 -0.749 0.241\nC -0.008 -1.480 -0.254\nC -1.210 -1.436 0.355\nH -2.104 1.907 0.088\nH 0.071 1.973 1.242\nH 1.244 0.761 -1.352\nH 2.142 -1.235 -0.118\nH -1.344 -0.941 1.331\nH -2.104 -1.907 -0.088\nH -1.344 0.941 -1.331\nH 1.244 -0.761 1.352\nH 2.142 1.235 0.118\nH 0.071 -1.973 -1.242\n16\nStep 18: E=-234.419836546\nC -1.212 1.407 -0.352\nC -0.010 1.473 0.255\nC 1.214 0.751 -0.238\nC 1.214 -0.751 0.238\nC -0.010 -1.473 -0.255\nC -1.212 -1.407 0.352\nH -2.113 1.863 0.092\nH 0.063 1.965 1.243\nH 1.254 0.767 -1.349\nH 2.143 -1.237 -0.127\nH -1.339 -0.914 1.329\nH -2.113 -1.863 -0.092\nH -1.339 0.914 -1.329\nH 1.254 -0.767 1.349\nH 2.143 1.237 0.127\nH 0.063 -1.965 -1.243\n16\nStep 17: E=-234.418614244\nC -1.214 1.378 -0.349\nC -0.011 1.465 0.255\nC 1.218 0.753 -0.236\nC 1.218 -0.753 0.236\nC -0.011 -1.465 -0.255\nC -1.214 -1.378 0.349\nH -2.122 1.817 0.097\nH 0.055 1.955 1.245\nH 1.262 0.771 -1.347\nH 2.145 -1.240 -0.135\nH -1.334 -0.889 1.328\nH -2.122 -1.817 -0.097\nH -1.334 0.889 -1.328\nH 1.262 -0.771 1.347\nH 2.145 1.240 0.135\nH 0.055 -1.955 -1.245\n16\nStep 16: E=-234.417223542\nC -1.215 1.349 -0.345\nC -0.011 1.458 0.255\nC 1.222 0.755 -0.235\nC 1.222 -0.755 0.235\nC -0.011 -1.458 -0.255\nC -1.215 -1.349 0.345\nH -2.130 1.771 0.104\nH 0.047 1.945 1.247\nH 1.270 0.775 -1.345\nH 2.146 -1.242 -0.142\nH -1.329 -0.864 1.327\nH -2.130 -1.771 -0.104\nH -1.329 0.864 -1.327\nH 1.270 -0.775 1.345\nH 2.146 1.242 0.142\nH 0.047 -1.945 -1.247\n16\nStep 15: E=-234.415650125\nC -1.216 1.320 -0.341\nC -0.012 1.452 0.255\nC 1.225 0.757 -0.234\nC 1.225 -0.757 0.234\nC -0.012 -1.452 -0.255\nC -1.216 -1.320 0.341\nH -2.138 1.724 0.111\nH 0.040 1.935 1.249\nH 1.277 0.778 -1.344\nH 2.148 -1.243 -0.147\nH -1.323 -0.842 1.327\nH -2.138 -1.724 -0.111\nH -1.323 0.842 -1.327\nH 1.277 -0.778 1.344\nH 2.148 1.243 0.147\nH 0.040 -1.935 -1.249\n16\nStep 14: E=-234.413881129\nC -1.217 1.290 -0.336\nC -0.013 1.446 0.255\nC 1.228 0.760 -0.233\nC 1.228 -0.760 0.233\nC -0.013 -1.446 -0.255\nC -1.217 -1.290 0.336\nH -2.145 1.677 0.119\nH 0.034 1.924 1.252\nH 1.283 0.780 -1.343\nH 2.149 -1.245 -0.152\nH -1.319 -0.822 1.327\nH -2.145 -1.677 -0.119\nH -1.319 0.822 -1.327\nH 1.283 -0.780 1.343\nH 2.149 1.245 0.152\nH 0.034 -1.924 -1.252\n16\nStep 13: E=-234.411904564\nC -1.218 1.261 -0.331\nC -0.013 1.441 0.255\nC 1.230 0.763 -0.233\nC 1.230 -0.763 0.233\nC -0.013 -1.441 -0.255\nC -1.218 -1.261 0.331\nH -2.151 1.630 0.127\nH 0.028 1.914 1.254\nH 1.288 0.782 -1.342\nH 2.150 -1.247 -0.156\nH -1.314 -0.804 1.328\nH -2.151 -1.630 -0.127\nH -1.314 0.804 -1.328\nH 1.288 -0.782 1.342\nH 2.150 1.247 0.156\nH 0.028 -1.914 -1.254\n16\nStep 12: E=-234.409716652\nC -1.219 1.230 -0.325\nC -0.013 1.437 0.254\nC 1.232 0.766 -0.232\nC 1.232 -0.766 0.232\nC -0.013 -1.437 -0.254\nC -1.219 -1.230 0.325\nH -2.156 1.584 0.136\nH 0.022 1.904 1.256\nH 1.293 0.784 -1.341\nH 2.151 -1.248 -0.160\nH -1.310 -0.789 1.329\nH -2.156 -1.584 -0.136\nH -1.310 0.789 -1.329\nH 1.293 -0.784 1.341\nH 2.151 1.248 0.160\nH 0.022 -1.904 -1.256\n16\nStep 11: E=-234.407319531\nC -1.219 1.200 -0.319\nC -0.013 1.434 0.253\nC 1.233 0.770 -0.233\nC 1.233 -0.770 0.233\nC -0.013 -1.434 -0.253\nC -1.219 -1.200 0.319\nH -2.160 1.540 0.144\nH 0.017 1.895 1.259\nH 1.298 0.786 -1.341\nH 2.152 -1.250 -0.163\nH -1.306 -0.777 1.331\nH -2.160 -1.540 -0.144\nH -1.306 0.777 -1.331\nH 1.298 -0.786 1.341\nH 2.152 1.250 0.163\nH 0.017 -1.895 -1.259\n16\nStep 10: E=-234.404722015\nC -1.220 1.169 -0.313\nC -0.013 1.432 0.252\nC 1.234 0.776 -0.233\nC 1.234 -0.776 0.233\nC -0.013 -1.432 -0.252\nC -1.220 -1.169 0.313\nH -2.164 1.500 0.152\nH 0.012 1.886 1.261\nH 1.302 0.788 -1.341\nH 2.153 -1.252 -0.166\nH -1.303 -0.767 1.334\nH -2.164 -1.500 -0.152\nH -1.303 0.767 -1.334\nH 1.302 -0.788 1.341\nH 2.153 1.252 0.166\nH 0.012 -1.886 -1.261\n16\nStep 9: E=-234.40194528\nC -1.220 1.138 -0.306\nC -0.013 1.431 0.251\nC 1.234 0.782 -0.234\nC 1.234 -0.782 0.234\nC -0.013 -1.431 -0.251\nC -1.220 -1.138 0.306\nH -2.166 1.461 0.159\nH 0.008 1.878 1.262\nH 1.305 0.790 -1.342\nH 2.153 -1.255 -0.169\nH -1.301 -0.761 1.337\nH -2.166 -1.461 -0.159\nH -1.301 0.761 -1.337\nH 1.305 -0.790 1.342\nH 2.153 1.255 0.169\nH 0.008 -1.878 -1.262\n16\nStep 8: E=-234.399039629\nC -1.220 1.107 -0.299\nC -0.012 1.430 0.250\nC 1.234 0.791 -0.235\nC 1.234 -0.791 0.235\nC -0.012 -1.430 -0.250\nC -1.220 -1.107 0.299\nH -2.168 1.429 0.165\nH 0.005 1.871 1.264\nH 1.308 0.792 -1.342\nH 2.154 -1.258 -0.172\nH -1.300 -0.759 1.340\nH -2.168 -1.429 -0.165\nH -1.300 0.759 -1.340\nH 1.308 -0.792 1.342\nH 2.154 1.258 0.172\nH 0.005 -1.871 -1.264\n16\nStep 7: E=-234.396073779\nC -1.221 1.076 -0.292\nC -0.011 1.430 0.249\nC 1.233 0.802 -0.237\nC 1.233 -0.802 0.237\nC -0.011 -1.430 -0.249\nC -1.221 -1.076 0.292\nH -2.169 1.400 0.171\nH 0.003 1.865 1.265\nH 1.310 0.793 -1.344\nH 2.155 -1.262 -0.174\nH -1.300 -0.759 1.344\nH -2.169 -1.400 -0.171\nH -1.300 0.759 -1.344\nH 1.310 -0.793 1.344\nH 2.155 1.262 0.174\nH 0.003 -1.865 -1.265\n16\nStep 6: E=-234.393159153\nC -1.221 1.046 -0.285\nC -0.010 1.430 0.248\nC 1.233 0.814 -0.239\nC 1.233 -0.814 0.239\nC -0.010 -1.430 -0.248\nC -1.221 -1.046 0.285\nH -2.169 1.375 0.175\nH 0.001 1.861 1.266\nH 1.311 0.794 -1.345\nH 2.156 -1.267 -0.176\nH -1.301 -0.761 1.347\nH -2.169 -1.375 -0.175\nH -1.301 0.761 -1.347\nH 1.311 -0.794 1.345\nH 2.156 1.267 0.176\nH 0.001 -1.861 -1.266\n16\nStep 5: E=-234.390442626\nC -1.222 1.016 -0.279\nC -0.009 1.431 0.247\nC 1.232 0.829 -0.241\nC 1.232 -0.829 0.241\nC -0.009 -1.431 -0.247\nC -1.222 -1.016 0.279\nH -2.168 1.355 0.178\nH -0.000 1.857 1.267\nH 1.312 0.795 -1.346\nH 2.157 -1.272 -0.178\nH -1.302 -0.766 1.349\nH -2.168 -1.355 -0.178\nH -1.302 0.766 -1.349\nH 1.312 -0.795 1.346\nH 2.157 1.272 0.178\nH -0.000 -1.857 -1.267\n16\nStep 4: E=-234.388077305\nC -1.223 0.987 -0.272\nC -0.007 1.431 0.246\nC 1.231 0.846 -0.244\nC 1.231 -0.846 0.244\nC -0.007 -1.431 -0.246\nC -1.223 -0.987 0.272\nH -2.167 1.337 0.180\nH -0.001 1.854 1.268\nH 1.312 0.795 -1.348\nH 2.158 -1.278 -0.180\nH -1.304 -0.772 1.351\nH -2.167 -1.337 -0.180\nH -1.304 0.772 -1.351\nH 1.312 -0.795 1.348\nH 2.158 1.278 0.180\nH -0.001 -1.854 -1.268\n16\nStep 3: E=-234.3862397\nC -1.224 0.960 -0.267\nC -0.005 1.431 0.246\nC 1.229 0.866 -0.248\nC 1.229 -0.866 0.248\nC -0.005 -1.431 -0.246\nC -1.224 -0.960 0.267\nH -2.166 1.324 0.181\nH -0.000 1.852 1.268\nH 1.311 0.792 -1.349\nH 2.160 -1.285 -0.181\nH -1.306 -0.777 1.352\nH -2.166 -1.324 -0.181\nH -1.306 0.777 -1.352\nH 1.311 -0.792 1.349\nH 2.160 1.285 0.181\nH -0.000 -1.852 -1.268\n16\nStep 2: E=-234.385066255\nC -1.225 0.934 -0.261\nC -0.002 1.432 0.245\nC 1.228 0.887 -0.252\nC 1.228 -0.887 0.252\nC -0.002 -1.432 -0.245\nC -1.225 -0.934 0.261\nH -2.164 1.312 0.182\nH -0.000 1.851 1.269\nH 1.310 0.790 -1.351\nH 2.161 -1.293 -0.181\nH -1.307 -0.782 1.352\nH -2.164 -1.312 -0.182\nH -1.307 0.782 -1.352\nH 1.310 -0.790 1.351\nH 2.161 1.293 0.181\nH -0.000 -1.851 -1.269\n16\nStep 1: E=-234.384663523\nC -1.226 0.910 -0.257\nC 0.000 1.432 0.245\nC 1.226 0.910 -0.257\nC 1.226 -0.910 0.257\nC 0.000 -1.432 -0.245\nC -1.226 -0.910 0.257\nH -2.163 1.302 0.182\nH 0.000 1.851 1.269\nH 1.309 0.786 -1.352\nH 2.163 -1.302 -0.182\nH -1.309 -0.786 1.352\nH -2.163 -1.302 -0.182\nH -1.309 0.786 -1.352\nH 1.309 -0.786 1.352\nH 2.163 1.302 0.182\nH 0.000 -1.851 -1.269\n16\nStep 1: E=-234.384663523\nC -1.228 0.887 -0.252\nC 0.002 1.432 0.245\nC 1.225 0.934 -0.261\nC 1.225 -0.934 0.261\nC 0.002 -1.432 -0.245\nC -1.228 -0.887 0.252\nH -2.161 1.293 0.181\nH 0.000 1.851 1.269\nH 1.307 0.782 -1.352\nH 2.164 -1.312 -0.182\nH -1.310 -0.790 1.351\nH -2.161 -1.293 -0.181\nH -1.310 0.790 -1.351\nH 1.307 -0.782 1.352\nH 2.164 1.312 0.182\nH 0.000 -1.851 -1.269\n16\nStep 2: E=-234.385066281\nC -1.229 0.866 -0.248\nC 0.005 1.431 0.246\nC 1.224 0.960 -0.267\nC 1.224 -0.960 0.267\nC 0.005 -1.431 -0.246\nC -1.229 -0.866 0.248\nH -2.160 1.285 0.181\nH 0.000 1.852 1.268\nH 1.306 0.777 -1.352\nH 2.166 -1.324 -0.181\nH -1.311 -0.792 1.349\nH -2.160 -1.285 -0.181\nH -1.311 0.792 -1.349\nH 1.306 -0.777 1.352\nH 2.166 1.324 0.181\nH 0.000 -1.852 -1.268\n16\nStep 3: E=-234.386239737\nC -1.231 0.846 -0.244\nC 0.007 1.431 0.246\nC 1.223 0.987 -0.272\nC 1.223 -0.987 0.272\nC 0.007 -1.431 -0.246\nC -1.231 -0.846 0.244\nH -2.158 1.278 0.180\nH 0.001 1.854 1.268\nH 1.304 0.772 -1.351\nH 2.167 -1.337 -0.180\nH -1.312 -0.795 1.348\nH -2.158 -1.278 -0.180\nH -1.312 0.795 -1.348\nH 1.304 -0.772 1.351\nH 2.167 1.337 0.180\nH 0.001 -1.854 -1.268\n16\nStep 4: E=-234.388077344\nC -1.232 0.829 -0.241\nC 0.009 1.431 0.247\nC 1.222 1.016 -0.279\nC 1.222 -1.016 0.279\nC 0.009 -1.431 -0.247\nC -1.232 -0.829 0.241\nH -2.157 1.272 0.178\nH 0.000 1.857 1.267\nH 1.302 0.766 -1.349\nH 2.168 -1.355 -0.178\nH -1.312 -0.795 1.346\nH -2.157 -1.272 -0.178\nH -1.312 0.795 -1.346\nH 1.302 -0.766 1.349\nH 2.168 1.355 0.178\nH 0.000 -1.857 -1.267\n16\nStep 5: E=-234.390442662\nC -1.233 0.814 -0.239\nC 0.010 1.430 0.248\nC 1.221 1.046 -0.285\nC 1.221 -1.046 0.285\nC 0.010 -1.430 -0.248\nC -1.233 -0.814 0.239\nH -2.156 1.267 0.176\nH -0.001 1.861 1.266\nH 1.301 0.761 -1.347\nH 2.169 -1.375 -0.175\nH -1.311 -0.794 1.345\nH -2.156 -1.267 -0.176\nH -1.311 0.794 -1.345\nH 1.301 -0.761 1.347\nH 2.169 1.375 0.175\nH -0.001 -1.861 -1.266\n16\nStep 6: E=-234.393159185\nC -1.233 0.802 -0.237\nC 0.011 1.430 0.249\nC 1.221 1.076 -0.292\nC 1.221 -1.076 0.292\nC 0.011 -1.430 -0.249\nC -1.233 -0.802 0.237\nH -2.155 1.262 0.174\nH -0.003 1.865 1.265\nH 1.300 0.759 -1.344\nH 2.169 -1.400 -0.171\nH -1.310 -0.793 1.344\nH -2.155 -1.262 -0.174\nH -1.310 0.793 -1.344\nH 1.300 -0.759 1.344\nH 2.169 1.400 0.171\nH -0.003 -1.865 -1.265\n16\nStep 7: E=-234.396073806\nC -1.234 0.791 -0.235\nC 0.012 1.430 0.250\nC 1.220 1.107 -0.299\nC 1.220 -1.107 0.299\nC 0.012 -1.430 -0.250\nC -1.234 -0.791 0.235\nH -2.154 1.258 0.172\nH -0.005 1.871 1.264\nH 1.300 0.759 -1.340\nH 2.168 -1.429 -0.165\nH -1.308 -0.792 1.342\nH -2.154 -1.258 -0.172\nH -1.308 0.792 -1.342\nH 1.300 -0.759 1.340\nH 2.168 1.429 0.165\nH -0.005 -1.871 -1.264\n16\nStep 8: E=-234.399039651\nC -1.234 0.782 -0.234\nC 0.013 1.431 0.251\nC 1.220 1.138 -0.306\nC 1.220 -1.138 0.306\nC 0.013 -1.431 -0.251\nC -1.234 -0.782 0.234\nH -2.153 1.255 0.169\nH -0.008 1.878 1.262\nH 1.301 0.761 -1.337\nH 2.166 -1.461 -0.159\nH -1.305 -0.790 1.342\nH -2.153 -1.255 -0.169\nH -1.305 0.790 -1.342\nH 1.301 -0.761 1.337\nH 2.166 1.461 0.159\nH -0.008 -1.878 -1.262\n16\nStep 9: E=-234.4019453\nC -1.234 0.776 -0.233\nC 0.013 1.432 0.252\nC 1.220 1.169 -0.313\nC 1.220 -1.169 0.313\nC 0.013 -1.432 -0.252\nC -1.234 -0.776 0.233\nH -2.153 1.252 0.166\nH -0.012 1.886 1.261\nH 1.303 0.767 -1.334\nH 2.164 -1.500 -0.152\nH -1.302 -0.788 1.341\nH -2.153 -1.252 -0.166\nH -1.302 0.788 -1.341\nH 1.303 -0.767 1.334\nH 2.164 1.500 0.152\nH -0.012 -1.886 -1.261\n16\nStep 10: E=-234.404722033\nC -1.233 0.770 -0.233\nC 0.013 1.434 0.253\nC 1.219 1.200 -0.319\nC 1.219 -1.200 0.319\nC 0.013 -1.434 -0.253\nC -1.233 -0.770 0.233\nH -2.152 1.250 0.163\nH -0.017 1.895 1.259\nH 1.306 0.777 -1.331\nH 2.160 -1.540 -0.144\nH -1.298 -0.786 1.341\nH -2.152 -1.250 -0.163\nH -1.298 0.786 -1.341\nH 1.306 -0.777 1.331\nH 2.160 1.540 0.144\nH -0.017 -1.895 -1.259\n16\nStep 11: E=-234.407319547\nC -1.232 0.766 -0.232\nC 0.013 1.437 0.254\nC 1.219 1.230 -0.325\nC 1.219 -1.230 0.325\nC 0.013 -1.437 -0.254\nC -1.232 -0.766 0.232\nH -2.151 1.248 0.160\nH -0.022 1.904 1.256\nH 1.310 0.789 -1.329\nH 2.156 -1.584 -0.136\nH -1.293 -0.784 1.341\nH -2.151 -1.248 -0.160\nH -1.293 0.784 -1.341\nH 1.310 -0.789 1.329\nH 2.156 1.584 0.136\nH -0.022 -1.904 -1.256\n16\nStep 12: E=-234.409716666\nC -1.230 0.763 -0.233\nC 0.013 1.441 0.255\nC 1.218 1.261 -0.331\nC 1.218 -1.261 0.331\nC 0.013 -1.441 -0.255\nC -1.230 -0.763 0.233\nH -2.150 1.247 0.156\nH -0.028 1.914 1.254\nH 1.314 0.804 -1.328\nH 2.151 -1.630 -0.127\nH -1.288 -0.782 1.342\nH -2.150 -1.247 -0.156\nH -1.288 0.782 -1.342\nH 1.314 -0.804 1.328\nH 2.151 1.630 0.127\nH -0.028 -1.914 -1.254\n16\nStep 13: E=-234.411904577\nC -1.228 0.760 -0.233\nC 0.013 1.446 0.255\nC 1.217 1.290 -0.336\nC 1.217 -1.290 0.336\nC 0.013 -1.446 -0.255\nC -1.228 -0.760 0.233\nH -2.149 1.245 0.152\nH -0.034 1.924 1.252\nH 1.319 0.822 -1.327\nH 2.145 -1.677 -0.119\nH -1.283 -0.780 1.343\nH -2.149 -1.245 -0.152\nH -1.283 0.780 -1.343\nH 1.319 -0.822 1.327\nH 2.145 1.677 0.119\nH -0.034 -1.924 -1.252\n16\nStep 14: E=-234.413881141\nC -1.225 0.757 -0.234\nC 0.012 1.452 0.255\nC 1.216 1.320 -0.341\nC 1.216 -1.320 0.341\nC 0.012 -1.452 -0.255\nC -1.225 -0.757 0.234\nH -2.148 1.243 0.147\nH -0.040 1.935 1.249\nH 1.323 0.842 -1.327\nH 2.138 -1.724 -0.111\nH -1.277 -0.778 1.344\nH -2.148 -1.243 -0.147\nH -1.277 0.778 -1.344\nH 1.323 -0.842 1.327\nH 2.138 1.724 0.111\nH -0.040 -1.935 -1.249\n16\nStep 15: E=-234.415650135\nC -1.222 0.755 -0.235\nC 0.011 1.458 0.255\nC 1.215 1.349 -0.345\nC 1.215 -1.349 0.345\nC 0.011 -1.458 -0.255\nC -1.222 -0.755 0.235\nH -2.146 1.242 0.142\nH -0.047 1.945 1.247\nH 1.329 0.864 -1.327\nH 2.130 -1.771 -0.104\nH -1.270 -0.775 1.345\nH -2.146 -1.242 -0.142\nH -1.270 0.775 -1.345\nH 1.329 -0.864 1.327\nH 2.130 1.771 0.104\nH -0.047 -1.945 -1.247\n16\nStep 16: E=-234.417223551\nC -1.218 0.753 -0.236\nC 0.011 1.465 0.255\nC 1.214 1.378 -0.349\nC 1.214 -1.378 0.349\nC 0.011 -1.465 -0.255\nC -1.218 -0.753 0.236\nH -2.145 1.240 0.135\nH -0.055 1.955 1.245\nH 1.334 0.889 -1.328\nH 2.122 -1.817 -0.097\nH -1.262 -0.771 1.347\nH -2.145 -1.240 -0.135\nH -1.262 0.771 -1.347\nH 1.334 -0.889 1.328\nH 2.122 1.817 0.097\nH -0.055 -1.955 -1.245\n16\nStep 17: E=-234.418614253\nC -1.214 0.751 -0.238\nC 0.010 1.473 0.255\nC 1.212 1.407 -0.352\nC 1.212 -1.407 0.352\nC 0.010 -1.473 -0.255\nC -1.214 -0.751 0.238\nH -2.143 1.237 0.127\nH -0.063 1.965 1.243\nH 1.339 0.914 -1.329\nH 2.113 -1.863 -0.092\nH -1.254 -0.767 1.349\nH -2.143 -1.237 -0.127\nH -1.254 0.767 -1.349\nH 1.339 -0.914 1.329\nH 2.113 1.863 0.092\nH -0.063 -1.965 -1.243\n16\nStep 18: E=-234.419836554\nC -1.210 0.749 -0.241\nC 0.008 1.480 0.254\nC 1.210 1.436 -0.355\nC 1.210 -1.436 0.355\nC 0.008 -1.480 -0.254\nC -1.210 -0.749 0.241\nH -2.142 1.235 0.118\nH -0.071 1.973 1.242\nH 1.344 0.941 -1.331\nH 2.104 -1.907 -0.088\nH -1.244 -0.761 1.352\nH -2.142 -1.235 -0.118\nH -1.244 0.761 -1.352\nH 1.344 -0.941 1.331\nH 2.104 1.907 0.088\nH -0.071 -1.973 -1.242\n16\nStep 19: E=-234.420907756\nC -1.205 0.747 -0.244\nC 0.007 1.488 0.254\nC 1.208 1.465 -0.357\nC 1.208 -1.465 0.357\nC 0.007 -1.488 -0.254\nC -1.205 -0.747 0.244\nH -2.140 1.232 0.108\nH -0.080 1.980 1.241\nH 1.349 0.971 -1.333\nH 2.094 -1.949 -0.085\nH -1.233 -0.755 1.355\nH -2.140 -1.232 -0.108\nH -1.233 0.755 -1.355\nH 1.349 -0.971 1.333\nH 2.094 1.949 0.085\nH -0.080 -1.980 -1.241\n16\nStep 20: E=-234.42184367\nC -1.200 0.745 -0.248\nC 0.005 1.496 0.253\nC 1.206 1.493 -0.359\nC 1.206 -1.493 0.359\nC 0.005 -1.496 -0.253\nC -1.200 -0.745 0.248\nH -2.139 1.230 0.095\nH -0.088 1.986 1.241\nH 1.354 1.001 -1.335\nH 2.084 -1.991 -0.083\nH -1.221 -0.748 1.360\nH -2.139 -1.230 -0.095\nH -1.221 0.748 -1.360\nH 1.354 -1.001 1.335\nH 2.084 1.991 0.083\nH -0.088 -1.986 -1.241\n16\nStep 21: E=-234.422659612\nC -1.195 0.743 -0.253\nC 0.003 1.503 0.252\nC 1.203 1.521 -0.361\nC 1.203 -1.521 0.361\nC 0.003 -1.503 -0.252\nC -1.195 -0.743 0.253\nH -2.138 1.227 0.081\nH -0.097 1.990 1.241\nH 1.358 1.033 -1.338\nH 2.074 -2.031 -0.083\nH -1.209 -0.739 1.364\nH -2.138 -1.227 -0.081\nH -1.209 0.739 -1.364\nH 1.358 -1.033 1.338\nH 2.074 2.031 0.083\nH -0.097 -1.990 -1.241\n16\nStep 22: E=-234.423370875\nC -1.189 0.741 -0.258\nC 0.001 1.510 0.251\nC 1.200 1.549 -0.363\nC 1.200 -1.549 0.363\nC 0.001 -1.510 -0.251\nC -1.189 -0.741 0.258\nH -2.136 1.225 0.066\nH -0.106 1.992 1.242\nH 1.362 1.067 -1.341\nH 2.063 -2.070 -0.083\nH -1.195 -0.730 1.369\nH -2.136 -1.225 -0.066\nH -1.195 0.730 -1.369\nH 1.362 -1.067 1.341\nH 2.063 2.070 0.083\nH -0.106 -1.992 -1.242\n16\nStep 23: E=-234.423991515\nC -1.184 0.738 -0.263\nC -0.001 1.517 0.249\nC 1.197 1.577 -0.364\nC 1.197 -1.577 0.364\nC -0.001 -1.517 -0.249\nC -1.184 -0.738 0.263\nH -2.134 1.222 0.050\nH -0.115 1.992 1.243\nH 1.365 1.102 -1.345\nH 2.053 -2.108 -0.084\nH -1.181 -0.721 1.375\nH -2.134 -1.222 -0.050\nH -1.181 0.721 -1.375\nH 1.365 -1.102 1.345\nH 2.053 2.108 0.084\nH -0.115 -1.992 -1.243\n16\nStep 24: E=-234.424531623\nC -1.178 0.736 -0.268\nC -0.003 1.524 0.248\nC 1.193 1.605 -0.366\nC 1.193 -1.605 0.366\nC -0.003 -1.524 -0.248\nC -1.178 -0.736 0.268\nH -2.132 1.220 0.034\nH -0.123 1.992 1.244\nH 1.368 1.137 -1.350\nH 2.042 -2.145 -0.086\nH -1.167 -0.711 1.380\nH -2.132 -1.220 -0.034\nH -1.167 0.711 -1.380\nH 1.368 -1.137 1.350\nH 2.042 2.145 0.086\nH -0.123 -1.992 -1.244\n16\nStep 25: E=-234.425002391\nC -1.172 0.733 -0.274\nC -0.004 1.530 0.247\nC 1.189 1.633 -0.368\nC 1.189 -1.633 0.368\nC -0.004 -1.530 -0.247\nC -1.172 -0.733 0.274\nH -2.130 1.217 0.018\nH -0.130 1.989 1.246\nH 1.369 1.175 -1.356\nH 2.030 -2.181 -0.087\nH -1.152 -0.701 1.385\nH -2.130 -1.217 -0.018\nH -1.152 0.701 -1.385\nH 1.369 -1.175 1.356\nH 2.030 2.181 0.087\nH -0.130 -1.989 -1.246\n16\nStep 26: E=-234.425414056\nC -1.167 0.731 -0.279\nC -0.006 1.536 0.245\nC 1.185 1.660 -0.371\nC 1.185 -1.660 0.371\nC -0.006 -1.536 -0.245\nC -1.167 -0.731 0.279\nH -2.128 1.214 0.002\nH -0.136 1.986 1.249\nH 1.370 1.213 -1.362\nH 2.019 -2.217 -0.088\nH -1.138 -0.692 1.390\nH -2.128 -1.214 -0.002\nH -1.138 0.692 -1.390\nH 1.370 -1.213 1.362\nH 2.019 2.217 0.088\nH -0.136 -1.986 -1.249\n16\nStep 27: E=-234.425773025\nC -1.161 0.729 -0.283\nC -0.007 1.541 0.244\nC 1.181 1.688 -0.374\nC 1.181 -1.688 0.374\nC -0.007 -1.541 -0.244\nC -1.161 -0.729 0.283\nH -2.125 1.212 -0.012\nH -0.140 1.981 1.252\nH 1.369 1.252 -1.370\nH 2.008 -2.252 -0.088\nH -1.125 -0.684 1.394\nH -2.125 -1.212 0.012\nH -1.125 0.684 -1.394\nH 1.369 -1.252 1.370\nH 2.008 2.252 0.088\nH -0.140 -1.981 -1.252\n16\nStep 28: E=-234.426087639\nC -1.155 0.727 -0.287\nC -0.007 1.546 0.243\nC 1.175 1.716 -0.378\nC 1.175 -1.716 0.378\nC -0.007 -1.546 -0.243\nC -1.155 -0.727 0.287\nH -2.122 1.209 -0.024\nH -0.142 1.975 1.255\nH 1.366 1.293 -1.379\nH 1.996 -2.286 -0.087\nH -1.112 -0.677 1.397\nH -2.122 -1.209 0.024\nH -1.112 0.677 -1.397\nH 1.366 -1.293 1.379\nH 1.996 2.286 0.087\nH -0.142 -1.975 -1.255\n16\nStep 29: E=-234.426362674\nC -1.149 0.725 -0.291\nC -0.007 1.551 0.242\nC 1.170 1.744 -0.383\nC 1.170 -1.744 0.383\nC -0.007 -1.551 -0.242\nC -1.149 -0.725 0.291\nH -2.118 1.207 -0.034\nH -0.143 1.967 1.260\nH 1.361 1.335 -1.389\nH 1.985 -2.320 -0.084\nH -1.100 -0.671 1.400\nH -2.118 -1.207 0.034\nH -1.100 0.671 -1.400\nH 1.361 -1.335 1.389\nH 1.985 2.320 0.084\nH -0.143 -1.967 -1.260\n16\nStep 30: E=-234.426604069\nC -1.143 0.724 -0.293\nC -0.006 1.555 0.242\nC 1.164 1.772 -0.388\nC 1.164 -1.772 0.388\nC -0.006 -1.555 -0.242\nC -1.143 -0.724 0.293\nH -2.114 1.204 -0.042\nH -0.141 1.958 1.265\nH 1.355 1.377 -1.401\nH 1.974 -2.353 -0.080\nH -1.090 -0.667 1.402\nH -2.114 -1.204 0.042\nH -1.090 0.667 -1.402\nH 1.355 -1.377 1.401\nH 1.974 2.353 0.080\nH -0.141 -1.958 -1.265\n16\nStep 31: E=-234.426818778\nC -1.137 0.723 -0.295\nC -0.004 1.558 0.242\nC 1.157 1.799 -0.395\nC 1.157 -1.799 0.395\nC -0.004 -1.558 -0.242\nC -1.137 -0.723 0.295\nH -2.110 1.203 -0.047\nH -0.135 1.946 1.271\nH 1.345 1.420 -1.415\nH 1.964 -2.385 -0.075\nH -1.081 -0.665 1.404\nH -2.110 -1.203 0.047\nH -1.081 0.665 -1.404\nH 1.345 -1.420 1.415\nH 1.964 2.385 0.075\nH -0.135 -1.946 -1.271\n16\nStep 32: E=-234.427011912\nC -1.131 0.723 -0.295\nC -0.001 1.561 0.242\nC 1.151 1.826 -0.403\nC 1.151 -1.826 0.403\nC -0.001 -1.561 -0.242\nC -1.131 -0.723 0.295\nH -2.105 1.201 -0.050\nH -0.128 1.934 1.277\nH 1.333 1.464 -1.429\nH 1.954 -2.416 -0.068\nH -1.073 -0.664 1.405\nH -2.105 -1.201 0.050\nH -1.073 0.664 -1.405\nH 1.333 -1.464 1.429\nH 1.954 2.416 0.068\nH -0.128 -1.934 -1.277\n16\nStep 33: E=-234.427185212\nC -1.125 0.722 -0.296\nC 0.002 1.564 0.242\nC 1.144 1.853 -0.411\nC 1.144 -1.853 0.411\nC 0.002 -1.564 -0.242\nC -1.125 -0.722 0.296\nH -2.100 1.200 -0.051\nH -0.118 1.920 1.284\nH 1.320 1.508 -1.445\nH 1.945 -2.446 -0.060\nH -1.067 -0.664 1.405\nH -2.100 -1.200 0.051\nH -1.067 0.664 -1.405\nH 1.320 -1.508 1.445\nH 1.945 2.446 0.060\nH -0.118 -1.920 -1.284\n16\nStep 34: E=-234.427343291\nC -1.120 0.722 -0.295\nC 0.007 1.565 0.243\nC 1.136 1.879 -0.419\nC 1.136 -1.879 0.419\nC 0.007 -1.565 -0.243\nC -1.120 -0.722 0.295\nH -2.095 1.200 -0.049\nH -0.105 1.904 1.291\nH 1.303 1.553 -1.461\nH 1.936 -2.473 -0.051\nH -1.062 -0.666 1.404\nH -2.095 -1.200 0.049\nH -1.062 0.666 -1.404\nH 1.303 -1.553 1.461\nH 1.936 2.473 0.051\nH -0.105 -1.904 -1.291\n16\nStep 35: E=-234.427490037\nC -1.115 0.722 -0.294\nC 0.012 1.566 0.243\nC 1.128 1.904 -0.429\nC 1.128 -1.904 0.429\nC 0.012 -1.566 -0.243\nC -1.115 -0.722 0.294\nH -2.089 1.200 -0.046\nH -0.090 1.886 1.299\nH 1.285 1.598 -1.478\nH 1.927 -2.500 -0.041\nH -1.059 -0.669 1.403\nH -2.089 -1.200 0.046\nH -1.059 0.669 -1.403\nH 1.285 -1.598 1.478\nH 1.927 2.500 0.041\nH -0.090 -1.886 -1.299\n16\nStep 36: E=-234.427624634\nC -1.109 0.723 -0.292\nC 0.017 1.567 0.243\nC 1.120 1.929 -0.438\nC 1.120 -1.929 0.438\nC 0.017 -1.567 -0.243\nC -1.109 -0.723 0.292\nH -2.083 1.199 -0.041\nH -0.073 1.869 1.306\nH 1.266 1.642 -1.495\nH 1.919 -2.527 -0.030\nH -1.056 -0.672 1.402\nH -2.083 -1.199 0.041\nH -1.056 0.672 -1.402\nH 1.266 -1.642 1.495\nH 1.919 2.527 0.030\nH -0.073 -1.869 -1.306\n16\nStep 37: E=-234.427749387\nC -1.104 0.723 -0.290\nC 0.024 1.567 0.244\nC 1.111 1.953 -0.448\nC 1.111 -1.953 0.448\nC 0.024 -1.567 -0.244\nC -1.104 -0.723 0.290\nH -2.077 1.200 -0.034\nH -0.053 1.849 1.312\nH 1.243 1.687 -1.511\nH 1.911 -2.550 -0.020\nH -1.055 -0.677 1.400\nH -2.077 -1.200 0.034\nH -1.055 0.677 -1.400\nH 1.243 -1.687 1.511\nH 1.911 2.550 0.020\nH -0.053 -1.849 -1.312\n16\nStep 38: E=-234.427865759\nC -1.099 0.724 -0.287\nC 0.030 1.566 0.244\nC 1.103 1.977 -0.458\nC 1.103 -1.977 0.458\nC 0.030 -1.566 -0.244\nC -1.099 -0.724 0.287\nH -2.071 1.200 -0.026\nH -0.033 1.829 1.319\nH 1.221 1.732 -1.528\nH 1.904 -2.574 -0.008\nH -1.054 -0.682 1.398\nH -2.071 -1.200 0.026\nH -1.054 0.682 -1.398\nH 1.221 -1.732 1.528\nH 1.904 2.574 0.008\nH -0.033 -1.829 -1.319\n16\nStep 39: E=-234.427971054\nC -1.094 0.725 -0.285\nC 0.038 1.566 0.244\nC 1.094 2.000 -0.467\nC 1.094 -2.000 0.467\nC 0.038 -1.566 -0.244\nC -1.094 -0.725 0.285\nH -2.065 1.201 -0.018\nH -0.010 1.808 1.324\nH 1.196 1.776 -1.544\nH 1.896 -2.597 0.004\nH -1.055 -0.686 1.396\nH -2.065 -1.201 0.018\nH -1.055 0.686 -1.396\nH 1.196 -1.776 1.544\nH 1.896 2.597 -0.004\nH -0.010 -1.808 -1.324\n16\nStep 40: E=-234.428071222\nC -1.089 0.725 -0.282\nC 0.045 1.565 0.244\nC 1.085 2.024 -0.477\nC 1.085 -2.024 0.477\nC 0.045 -1.565 -0.244\nC -1.089 -0.725 0.282\nH -2.058 1.202 -0.009\nH 0.013 1.787 1.329\nH 1.171 1.821 -1.559\nH 1.889 -2.620 0.016\nH -1.055 -0.692 1.394\nH -2.058 -1.202 0.009\nH -1.055 0.692 -1.394\nH 1.171 -1.821 1.559\nH 1.889 2.620 -0.016\nH 0.013 -1.787 -1.329\n16\nStep 41: E=-234.428162169\nC -1.084 0.726 -0.279\nC 0.053 1.563 0.244\nC 1.075 2.046 -0.487\nC 1.075 -2.046 0.487\nC 0.053 -1.563 -0.244\nC -1.084 -0.726 0.279\nH -2.052 1.203 0.001\nH 0.037 1.765 1.333\nH 1.145 1.865 -1.574\nH 1.882 -2.642 0.029\nH -1.056 -0.698 1.391\nH -2.052 -1.203 -0.001\nH -1.056 0.698 -1.391\nH 1.145 -1.865 1.574\nH 1.882 2.642 -0.029\nH 0.037 -1.765 -1.333\n16\nStep 42: E=-234.428243898\nC -1.079 0.727 -0.277\nC 0.061 1.562 0.242\nC 1.066 2.069 -0.496\nC 1.066 -2.069 0.496\nC 0.061 -1.562 -0.242\nC -1.079 -0.727 0.277\nH -2.044 1.204 0.010\nH 0.063 1.744 1.335\nH 1.117 1.909 -1.587\nH 1.874 -2.663 0.041\nH -1.057 -0.703 1.389\nH -2.044 -1.204 -0.010\nH -1.057 0.703 -1.389\nH 1.117 -1.909 1.587\nH 1.874 2.663 -0.041\nH 0.063 -1.744 -1.335\n16\nStep 43: E=-234.428320897\nC -1.074 0.727 -0.274\nC 0.070 1.561 0.241\nC 1.056 2.092 -0.505\nC 1.056 -2.092 0.505\nC 0.070 -1.561 -0.241\nC -1.074 -0.727 0.274\nH -2.037 1.204 0.019\nH 0.088 1.722 1.338\nH 1.089 1.953 -1.600\nH 1.867 -2.685 0.053\nH -1.058 -0.708 1.387\nH -2.037 -1.204 -0.019\nH -1.058 0.708 -1.387\nH 1.089 -1.953 1.600\nH 1.867 2.685 -0.053\nH 0.088 -1.722 -1.338\n16\nStep 44: E=-234.428386305\nC -1.069 0.728 -0.272\nC 0.078 1.560 0.240\nC 1.046 2.114 -0.514\nC 1.046 -2.114 0.514\nC 0.078 -1.560 -0.240\nC -1.069 -0.728 0.272\nH -2.030 1.205 0.028\nH 0.114 1.701 1.339\nH 1.061 1.996 -1.612\nH 1.859 -2.707 0.065\nH -1.059 -0.713 1.384\nH -2.030 -1.205 -0.028\nH -1.059 0.713 -1.384\nH 1.061 -1.996 1.612\nH 1.859 2.707 -0.065\nH 0.114 -1.701 -1.339\n16\nStep 45: E=-234.428440242\nC -1.063 0.728 -0.270\nC 0.087 1.559 0.238\nC 1.035 2.137 -0.522\nC 1.035 -2.137 0.522\nC 0.087 -1.559 -0.238\nC -1.063 -0.728 0.270\nH -2.022 1.206 0.037\nH 0.140 1.681 1.337\nH 1.032 2.039 -1.622\nH 1.851 -2.730 0.077\nH -1.060 -0.717 1.382\nH -2.022 -1.206 -0.037\nH -1.060 0.717 -1.382\nH 1.032 -2.039 1.622\nH 1.851 2.730 -0.077\nH 0.140 -1.681 -1.337\n`;
var energy=`0,0.030054568,0.063901175,0.104944689,0.15326292,0.204548644,0.261618751,0.324474495,0.390548735,0.463573271,0.541856963,0.626317859,0.718402369,0.817598443,0.926345839,1.047539886,1.182271824,1.333749479,1.506336555,1.703760456,1.929016914,2.187340612,2.482752632,2.821675533,3.211133657,3.657457946,4.169470557,4.756765484,5.428955543,6.195961659,7.068640376,8.055974491,9.166036287,10.4063496,11.77928517,13.28350137,14.91346733,16.65589492,18.47921853,20.34031758,22.16927309,23.87391958,25.35818098,26.51129558,27.24764346,27.50036162,27.50036162,27.24762715,26.51127236,25.35815651,23.87389699,22.16925301,20.34030064,18.47920473,16.65588237,14.91345604,13.28349133,11.77927638,10.40634144,9.166028756,8.055968216,7.068634729,6.195956012,5.428950523,4.756761091,4.169466165,3.657454808,3.211130519,2.821673023,2.482750122,2.18733873,1.929015031,1.703758574,1.5063353,1.333748224,1.182270569,1.047538631,0.926345212,0.817597815,0.718401741,0.626317232,0.541856336,0.463572643,0.390548108,0.324474495,0.261618123,0.204548017,0.153262293,0.104944689,0.063900547,0.030054568`;
viewer.addModelsAsFrames(xyz, "xyz");
let set = {
interval: 50,
animation: 'forward',
}
viewer.setStyle({}, {stick: {radius: 0.15,colorscheme: {'prop': 'elem', map: {'F': '#00ffff'}}}, sphere: {scale: 0.25,colorscheme: {'prop': 'elem', map: {'F': '#00ffff'}}}});
viewer.zoomTo({x: 0, y: 0, z: 0});
viewer.zoom(1.1);
viewer.setBackgroundColor('#f9f9f9');
viewer.rotate(180, {x: 0, y: 1, z: 0});
viewer.setViewStyle({style: 'outline', color: 'black', width: 0.02});
viewer.render();
$("#D0407").css("position", "relative");
var energyValues = energy.split(',');
$('#D0407_slider').attr('max', energyValues.length - 1);
var energyData = '';
for (var i = 0; i <= energyValues.length; i++) {
energyData += i + ',' + energyValues[i-1] + '\n';
}
plot = new Dygraph(
document.getElementById('D0407_graph'),
energyData,
{
xlabel: 'Reaction Coordinate',
ylabel: 'Energy [kcal/mol]',
showLabelsOnHighlight: false,
showRangeSelector: false,
highlightCircleSize: 5,
highlightSeriesBackgroundAlpha: 0,
xValueParser: function(x) { return parseFloat(x); },
colors: ["black"], // sets line color to white
gridLineColor: 'transparent', // sets gridline color to transparent
axisLineColor: 'black', // sets axis line color to white
axisLabelColor: 'black', // sets axis label color to white
valueLabelColor: 'black', // Make value labels white
interactionModel: {},
highlightCallback: function(event, x, points, row, seriesName) {
document.getElementById("D0407_slider").value = row;
step_frame(document.getElementById("D0407_slider"), 'D0407');
},
}
);
function updateFrameAndGraph(sliderValue) {
viewer.setFrame(sliderValue);
viewer.render();
plot.setSelection(sliderValue);
}
$('#D0407_slider').on('input', function() {
updateFrameAndGraph(this.value);
});
});
var style = document.createElement('style');
style.appendChild(document.createTextNode(`
.dygraph-axis-label {
font-family: Arial, sans-serif !important;
font-size: 14px !important; /* Adjust the size as needed */
color: black !important; /* Ensure labels are black */
}
.dygraph-axis-label-x {
display: none;
}
.dygraph-label {
font-family: Arial !important;
color: black !important;
}
#D0407_graph{
background: '#f9f9f9' !important;
}
.dygraph-annotation,.dygraph-legend{overflow:hidden}.dygraph-legend{position:absolute;font-size:14px;z-index:10;width:250px;background:#fff;line-height:normal;text-align:left}.dygraph-legend-dash,.dygraph-legend-line{display:inline-block;position:relative;bottom:.5ex;height:1px;border-bottom-width:2px;border-bottom-style:solid}.dygraph-legend-line{padding-left:1em}.dygraph-annotation,.dygraph-roller{position:absolute;z-index:10}.dygraph-default-annotation{border:1px solid #000;background-color:#fff;text-align:center}.dygraph-axis-label{z-index:10;line-height:normal;overflow:hidden;color:#000}.dygraph-title{font-weight:700;z-index:10;text-align:center}.dygraph-xlabel{text-align:center}.dygraph-label-rotate-left{text-align:center;transform:rotate(90deg);-webkit-transform:rotate(90deg);-moz-transform:rotate(90deg);-o-transform:rotate(90deg);-ms-transform:rotate(90deg)}.dygraph-label-rotate-right{text-align:center;transform:rotate(-90deg);-webkit-transform:rotate(-90deg);-moz-transform:rotate(-90deg);-o-transform:rotate(-90deg);-ms-transform:rotate(-90deg)}
`));
document.head.appendChild(style);
adjustSquares();
})();
</script>