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1.7104 1.7012 1.7126 4.2612 5.6736 5.8273 19.7995 6.3567 6.2587 6.2883 6.3413 6.7954 6.9182 6.9496 6.9469 6.9868 7.0271 7.1443 7.1082 7.4107 9.0376 9.9801 1.0210 1.3797 1.6312 5.0048 2.0810 3.9341 5.7878 10.3860 7.2857 1.0340 0.0861 4.3865 4.7675 0.7619 50.0920 8.1138 11.1511 13.9217 35.6871 125.7350 224.6132 1.5562 20.0868 5.4142 6.1504 2.0331 4.3015 1.0100 3.4772 3.8277 8.8279 7.6755 7.5322 1.5136 3.2184 5.4655 65.8308 13.2240 48.4638 2.8172 31.9493 2.8777 33.0619 1.0406 3.1148 2.1859 21.9861 0.1594 6.4485 0.7710 0.3016 1.9765 5.0220 2.6538 10.3139 3.9793 21.9769 85.5235 290.1382 58.1528 37.1736 29.6576 33.2800 46.5981 15.3388 7.2015 48.5530 48.7232 35.6794 24.5803 21.6877 42.7534 12.5746 34.2315 24.8974 1.0502 1.1950 0.4265 2.7355 2.2480 1.4148 1.0077 1.2916 1.3490 1.2117 0.2220 1.0143 2.5086 1.9721 0.9530 0.1955 2.8417 5.6429 2.7014 10.9883 5.3277 7.2533 4.8032 1.2234 2.9901 2.2390 5.9479 4.3153 2.6673 9.1133 3.9313 9.3239 2.6815 2.2681 12.0371 2.3192 2.3180 3.4364 10.8152 7.2155 1.6019 8.4072 4.9215 9.6784 19.5706 4.2980 25.2925 4.1045 3.9211 13.0746 22.3419 5.6094 19.3081 6.0736 11.6311 9.8309 7.8400 103.8994 118.7646 29.2850 82.5879 21.2659 141.5845 141.2396 55.7504 20.1330 108.2687 68.5498 47.2427 43.6397 36.8751 155.2713 52.9753 172.7538 56.9788 0.6832 0.7234 0.6702 0.7403 0.6227 0.7472 0.7439 0.6077 0.7497 0.6723 0.7443 0.2787 0.3148 0.7498 0.7452 0.7495 0.4382 0.1612 0.3907 0.3186 0.5142 0.0654 0.5180 0.5183 0.7480 0.5047 0.7486 0.4854 0.7230 0.4832 0.6638 0.5601 0.7192 0.7451 0.2639 0.5433 0.3175 0.5541 0.6105 0.1881 0.7440 0.7277 0.2632 0.7369 0.2383 0.5590 0.3061 0.6863 0.5084 0.7360 0.7469 0.7493 0.7485 0.7025 0.7169 0.5779 0.5561 0.2167 0.2029 0.6195 0.2345 0.1013 0.0131 0.0817 0.3762 0.7393 0.7434 0.7474 0.7480 0.7325 0.6871 0.3026 0.3126 0.1867 0.7148 0.8118 0.8395 0.8026 0.8508 0.7675 0.8553 0.8532 0.7560 0.8569 0.8040 0.8534 0.4359 0.4789 0.8570 0.8540 0.8568 0.6093 0.2777 0.5619 0.4833 0.6791 0.1228 0.6825 0.6828 0.8558 0.6709 0.8562 0.6536 0.8392 0.6516 0.7979 0.7180 0.8366 0.8539 0.4175 0.7041 0.4820 0.7131 0.7581 0.3166 0.8532 0.8424 0.4167 0.8485 0.3848 0.7172 0.4687 0.8140 0.6741 0.8480 0.8551 0.8567 0.8561 0.8253 0.8351 0.7325 0.7148 0.3562 0.3373 0.7650 0.3799 0.1840 0.0259 0.1511 0.5467 0.8501 0.8528 0.8555 0.8558 0.8456 0.8145 0.4646 0.4763 0.3147 0.8337 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1507.33932 2116.10535 2956.01648 0.99986 0.01665 -0.00013 -0.01664 0.99914 0.03811 0.00077 -0.03810 0.99927 1 0.05746 0.04093 0.02930 1.19730 0.85286 0.61053 71.23 140.20 222.45 249.97 307.96 358.03 363.30 401.35 412.80 449.73 485.33 520.36 529.54 580.14 629.45 714.80 737.38 838.30 849.25 915.98 930.59 1070.97 1117.69 1245.12 1286.56 1339.83 1428.04 1480.43 1486.53 1517.23 1532.46 1569.31 1626.19 1632.58 1717.93 1748.28 1766.29 1845.81 1876.35 1941.32 1999.32 2043.57 2084.87 2165.62 2186.26 2225.78 2241.35 2253.61 2264.33 2346.46 2351.30 2353.36 2356.28 2370.64 2381.10 2388.74 2628.89 2647.90 2702.03 2725.71 4564.69 4605.95 4617.11 4623.41 4678.85 4693.20 4705.66 4708.11 4715.40 4733.56 4776.55 4783.01 4886.33 5498.83 5650.32 0.251596 0.263467 0.264411 0.214474 -512.561013 -512.549142 -512.548198 -512.598135 1.674895D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN=CC(C)(C)C1=CN RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 26.758451 33.414103 16.180359 24.366490 6 6 7 4 2 |36.858105| |12.468498|36.858105| |7.450351|12.541367|36.858105| |6.853514|8.023536|15.050430|53.358707| |4.581817|5.173298|8.274197|18.590816|53.358707| |3.885214|4.556066|7.126785|11.358335|20.667816|36.858105| |3.938595|4.945148|7.649541|9.242365|10.524829|12.566047|36.858105| |3.028869|3.691062|4.943304|6.139021|7.113514|7.687769|12.421610|36.858105| |3.905669|4.530349|6.083426|7.655714|7.968856|7.653624|12.329310|7.605670|36.858105| |4.893754|7.272484|12.830222|10.778025|9.442823|7.909056|12.495587|7.407352|7.530489|36.858105| |4.140049|6.087748|7.595724|7.201447|6.508157|5.331029|7.589043|6.518969|5.495943|14.281172|36.858105| |4.152113|6.189568|6.181042|6.068125|5.255237|3.998061|4.962842|4.451759|4.063769|7.754841|13.795304|53.358707| |17.569967|8.792365|6.744583|8.881337|6.218843|3.958783|4.049521|3.072017|4.313233|4.719302|3.897281|5.091172|0.500000| |17.628478|8.787737|6.739972|9.914498|6.619547|3.901664|3.707209|2.884025|3.575374|4.434220|3.719677|5.020550|0.302595|0.500000| |17.543614|8.849215|5.470402|6.757658|4.962459|3.201367|3.297414|2.652030|3.299342|4.040861|3.652046|5.240598|0.300977|0.300357|0.500000| |8.834657|17.565730|8.921454|8.088418|5.886750|4.091483|4.793748|3.690850|4.610752|7.022831|6.538110|9.493553|0.209813|0.173007|0.214662|0.500000| |8.909932|17.482038|8.937120|8.896335|6.246420|4.038495|4.258037|3.377661|3.747888|6.167997|5.760979|8.960107|0.173599|0.212561|0.215171|0.303918|0.500000| |3.208898|3.626173|5.090416|7.972642|13.073615|17.644129|8.494794|7.254135|6.157592|5.662483|4.331682|4.599060|0.091059|0.090576|0.075635|0.092375|0.092063|0.500000| |2.727307|3.177916|4.127580|5.450751|6.584801|7.097062|8.824672|17.551428|6.944483|5.453283|4.771085|4.839259|0.077974|0.073130|0.066707|0.087525|0.080890|0.217266|0.500000| |2.875617|3.508402|4.409168|5.275383|5.698500|5.541877|8.738161|17.564023|6.970106|6.548157|6.593436|6.233641|0.081313|0.074624|0.071280|0.101555|0.089300|0.143886|0.303316|0.500000| |2.879145|3.537945|4.673653|5.841115|6.817412|6.902095|8.731554|17.557503|5.492462|6.786406|6.514241|6.239234|0.079078|0.077326|0.070614|0.096608|0.093406|0.188336|0.301447|0.300455|0.500000| |4.666826|5.146039|6.759156|8.846665|8.387877|6.956979|8.709828|5.502219|17.583837|6.908483|4.953112|5.296069|0.151901|0.116847|0.106174|0.142599|0.112841|0.151549|0.141875|0.141090|0.122336|0.500000| |3.655290|4.292968|5.270375|6.235117|6.153511|5.542587|8.773578|6.913549|17.547242|6.782617|5.641515|5.755228|0.111387|0.090663|0.088569|0.129292|0.099697|0.130942|0.169650|0.208458|0.141104|0.300925|0.500000| |3.302918|3.655628|4.694709|6.363482|7.138487|6.946640|8.735069|6.984794|17.538330|5.482878|4.323572|4.557419|0.101319|0.086397|0.078987|0.101819|0.086906|0.177305|0.210205|0.174681|0.141387|0.301676|0.300556|0.500000| |3.389489|4.563101|5.505801|5.822537|5.644627|4.861211|7.078611|7.565902|5.267715|9.188951|17.745774|12.707074|0.090942|0.085952|0.084850|0.136866|0.120996|0.116119|0.147618|0.240585|0.213409|0.124556|0.157300|0.119849|0.500000| |3.437225|4.715407|4.745218|5.026306|4.547054|3.497360|4.231225|4.095985|3.506215|5.854144|9.476377|26.034000|0.087029|0.086900|0.090549|0.143681|0.141844|0.085027|0.092302|0.119414|0.121079|0.091886|0.102098|0.082923|0.236800|0.500000| |4.727076|7.411283|6.669023|6.516328|5.390889|3.891499|4.513406|3.901780|3.737980|7.004071|9.337846|26.072828|0.112405|0.117203|0.122464|0.216077|0.252512|0.090879|0.089165|0.107409|0.112160|0.103202|0.104612|0.086457|0.182238|0.320882|0.500000| 512.319231 -2656.697068 973.345675 -71.989545 -1243.021706 730.209095 -512.812610 2.000963 BCF1FFFFFFFFFFFE 41947639FBFFFFF9 412D19EC11111107 405FFFFFFFFFFFFE BBC79CA100000000 40EA7D1FFFFFFFFF