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19.4482 12.8497 0.1963 0.1709 0.4878 0.7705 1.2548 1.7320 1.2374 0.1936 2.1737 3.8830 0.3519 2.1128 1.0599 0.9591 1.7789 0.9596 1.9085 1.6082 2.4580 1.2357 1.8293 1.3766 5.2874 6.1692 14.8275 4.7367 7.9398 3.4020 2.3198 3.1310 2.0439 2.3563 4.6387 2.3433 4.2369 3.3189 1.5384 3.9573 3.9385 4.6469 1.8708 3.7669 6.8633 1.8258 3.8547 3.9487 3.6749 4.1311 5.0540 3.4114 1.7643 1.4999 3.9532 1.0229 3.8218 4.1866 7.9400 3.6667 4.1822 13.1170 35.5370 15.7815 11.4450 14.3199 7.3318 10.8008 3.5026 5.3278 10.8588 38.4055 43.3605 56.4653 146.7392 99.7947 78.9143 94.2849 75.7796 29.0240 60.2961 62.6098 94.2918 119.0286 63.7015 40.3345 71.8604 92.2601 50.3626 37.6613 0.7495 0.7466 0.7387 0.7251 0.7311 0.6719 0.6917 0.7379 0.7453 0.7303 0.5729 0.2736 0.7072 0.6949 0.6682 0.6886 0.1876 0.6956 0.6558 0.1318 0.0607 0.3201 0.0346 0.7185 0.4950 0.3242 0.3851 0.7264 0.3366 0.4935 0.6281 0.5903 0.7213 0.7231 0.6877 0.5225 0.7151 0.7279 0.6375 0.6834 0.5958 0.7130 0.6452 0.6936 0.6097 0.6935 0.7495 0.6725 0.7500 0.6796 0.6862 0.7162 0.6681 0.7012 0.7481 0.6408 0.4721 0.7292 0.7462 0.7186 0.6689 0.6293 0.7352 0.4953 0.5547 0.1116 0.4473 0.1352 0.1190 0.0070 0.5402 0.2229 0.7250 0.7130 0.7012 0.7278 0.1425 0.2096 0.7439 0.7312 0.1214 0.1808 0.7272 0.7109 0.8568 0.8549 0.8497 0.8406 0.8447 0.8038 0.8178 0.8492 0.8541 0.8441 0.7285 0.4297 0.8285 0.8200 0.8011 0.8156 0.3160 0.8205 0.7921 0.2329 0.1144 0.4850 0.0670 0.8362 0.6622 0.4896 0.5561 0.8415 0.5037 0.6609 0.7716 0.7423 0.8381 0.8393 0.8150 0.6864 0.8339 0.8425 0.7786 0.8119 0.7467 0.8325 0.7844 0.8191 0.7575 0.8190 0.8568 0.8042 0.8571 0.8092 0.8139 0.8346 0.8010 0.8244 0.8559 0.7811 0.6414 0.8434 0.8547 0.8362 0.8016 0.7725 0.8474 0.6625 0.7135 0.2008 0.6181 0.2382 0.2127 0.0140 0.7014 0.3646 0.8406 0.8325 0.8243 0.8424 0.2494 0.3466 0.8531 0.8447 0.2165 0.3062 0.8420 0.8310 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 28 29 30 6 6 6 6 7 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1385.78261 2183.40199 2448.16701 0.99997 0.00069 0.00791 -0.00051 0.99975 -0.02243 -0.00792 0.02243 0.99972 1 0.06250 0.03967 0.03538 1.30233 0.82657 0.73718 65.14 129.51 213.68 242.07 291.90 321.63 334.99 381.57 394.78 417.54 450.65 480.26 496.57 562.22 612.19 628.38 714.93 792.54 845.31 920.37 995.50 1077.69 1125.23 1164.96 1182.32 1227.69 1304.58 1354.64 1394.08 1452.63 1481.01 1510.24 1525.44 1542.15 1548.94 1579.22 1632.96 1647.15 1666.86 1701.13 1740.02 1756.65 1812.78 1893.22 1932.99 1968.48 1995.72 2011.46 2091.72 2123.47 2143.13 2176.18 2243.52 2245.61 2248.58 2275.44 2290.99 2340.65 2359.03 2362.51 2365.47 2372.54 2632.71 2647.40 2683.39 2697.76 4597.63 4611.62 4631.51 4637.78 4663.00 4697.50 4699.56 4725.26 4731.92 4740.17 4781.87 4809.76 4891.16 4939.07 5352.54 5388.53 5468.77 5525.21 0.289312 0.301777 0.302721 0.251724 -497.701533 -497.689067 -497.688123 -497.739120 1.710448D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CC(N)C(N)(C(C)=C)C1=C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 31.935106 23.396617 20.001892 24.631876 5 6 5 |36.858105| |12.408395|36.858105| |7.389657|12.371455|36.858105| |5.669019|7.716300|12.358409|36.858105| |5.426542|5.879373|7.533449|13.088832|53.358707| |5.315918|7.550684|7.792152|12.191048|10.353241|36.858105| |4.019875|5.613675|6.122442|7.817567|7.080953|12.931734|53.358707| |4.261184|5.034998|5.028738|7.438545|9.359267|12.445357|10.715166|36.858105| |3.288660|3.797709|4.102393|5.975230|7.853258|7.405868|9.103069|12.598122|36.858105| |4.223270|4.539930|4.171515|5.397412|7.629784|7.554778|7.281226|14.401253|7.733251|36.858105| |7.460030|12.482186|7.905538|7.793838|7.920260|12.339676|10.492268|7.272873|4.798276|6.371805|36.858105| |5.892020|7.593052|5.193769|5.107832|5.804829|7.473142|8.202861|5.950815|4.141489|5.965573|14.433414|36.858105| |17.535593|8.786253|6.699243|4.878086|6.455962|4.305207|4.727885|3.522308|2.868598|3.443491|5.459137|4.521498|0.500000| |17.562879|8.780940|5.425179|4.506637|5.900789|4.628101|4.952824|3.906749|3.018738|4.067319|6.752879|6.269796|0.301338|0.500000| |17.576361|8.701337|6.675873|5.980186|8.952212|5.416828|5.331789|4.656276|3.557511|4.751285|6.738167|5.303940|0.301773|0.302412|0.500000| |8.973477|17.546363|8.794486|5.691265|6.067660|5.788924|6.792650|4.101636|3.252193|3.758539|8.879153|6.945594|0.215189|0.215803|0.173652|0.500000| |5.545840|8.807419|17.519568|8.803670|7.621940|6.654918|8.653741|4.397418|3.786977|3.621455|6.572632|4.722111|0.147110|0.124096|0.136414|0.227797|0.500000| |7.114859|8.648933|17.544133|8.698004|9.690147|5.604152|6.265355|4.151894|3.547627|3.604060|5.695585|4.161269|0.206540|0.141979|0.185060|0.192393|0.303988|0.500000| |4.351095|5.645277|8.776867|17.603608|12.653224|8.803368|10.643806|6.317552|6.059729|4.554300|5.745939|4.188831|0.109819|0.100433|0.125053|0.129036|0.224698|0.196449|0.500000| |5.198984|5.318477|7.135329|9.345866|25.897072|5.653062|5.850341|5.052553|4.527198|4.369904|4.786897|3.650626|0.135532|0.113773|0.173374|0.116272|0.149930|0.220236|0.216582|0.500000| |6.252038|6.117628|6.605772|9.244495|25.940801|7.223296|6.455756|7.080685|5.381779|6.520805|6.224025|4.646082|0.143597|0.139455|0.236181|0.126052|0.136211|0.173261|0.182613|0.326613|0.500000| |3.699989|4.970753|4.903720|5.739284|5.815804|9.355556|25.852273|7.147642|6.006564|5.315267|7.174040|6.563213|0.088526|0.096939|0.099257|0.128220|0.140710|0.106844|0.154402|0.099993|0.113583|0.500000| |4.082192|5.984309|6.831180|7.359116|6.487292|9.298017|25.861322|5.759088|5.043896|4.321602|7.212812|5.619313|0.100450|0.101653|0.106380|0.156603|0.224701|0.139058|0.210419|0.114860|0.119566|0.330621|0.500000| |3.279564|3.772506|4.360335|6.705665|9.199184|6.816447|8.377986|8.874291|17.579500|5.973658|4.441752|3.693570|0.081066|0.081599|0.099322|0.089242|0.111470|0.107041|0.206993|0.147886|0.159677|0.143332|0.137175|0.500000| |2.951557|3.255153|3.417102|4.643173|6.611359|5.449396|6.683469|8.881928|17.577925|7.428110|4.002736|3.627541|0.072131|0.076673|0.089775|0.078519|0.087478|0.084818|0.128450|0.110208|0.132073|0.129874|0.109475|0.301408|0.500000| |2.983140|3.524912|3.795306|5.179575|6.289495|6.603873|10.012982|8.829377|17.596696|6.018089|4.456098|3.980858|0.073149|0.077017|0.086815|0.086670|0.101923|0.090477|0.153197|0.105739|0.119063|0.193129|0.150610|0.302911|0.300470|0.500000| |3.487281|3.627324|3.427224|4.321739|6.367123|5.443767|5.879272|9.132554|7.153543|17.703763|4.686944|4.560698|0.081812|0.094470|0.109008|0.086193|0.084505|0.085056|0.106835|0.105863|0.147269|0.120728|0.099414|0.153723|0.229876|0.156074|0.500000| |4.889271|5.009070|4.223798|5.019433|7.018780|6.825428|6.555601|9.029009|5.497355|17.770772|7.148334|7.250123|0.106721|0.136728|0.152894|0.114690|0.100474|0.101782|0.114143|0.115632|0.175429|0.135293|0.113511|0.128489|0.145531|0.128831|0.289957|0.500000| |4.521315|5.442352|4.246995|4.484691|5.256152|6.758229|8.042767|6.262487|4.401845|6.572492|9.062996|17.714537|0.101127|0.132554|0.119798|0.140106|0.110060|0.097160|0.106752|0.091336|0.115876|0.196117|0.144163|0.104271|0.108911|0.120232|0.141604|0.214701|0.500000| |5.934167|6.937719|4.596946|4.213446|4.957920|5.401178|6.326013|4.486834|3.360729|4.628825|9.099459|17.686032|0.129622|0.194794|0.139989|0.198990|0.118264|0.107011|0.098286|0.090062|0.110340|0.138378|0.127393|0.085385|0.083981|0.090323|0.104578|0.156716|0.289495|0.500000| 497.613304 -2707.564954 1010.461155 -71.688177 -1271.178672 773.187828 -497.990844 2.000759 4010000000000000 4185796277FFFFFE 411DE088FFFFFFFD 4080280000000000 BFF0000000000000 40BA480000000000