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1.7808 1.6953 1.6864 1.6769 1.7301 1.6888 1.8617 13.5964 6.3784 6.2962 6.3693 6.6833 6.8734 6.8921 6.8741 6.9521 6.9716 6.9521 7.0462 6.7941 7.1416 7.1456 7.6248 9.9729 1.2358 0.7038 1.4749 0.7019 0.2274 4.5730 1.1142 0.1237 3.1578 0.7646 10.8729 1.1570 0.5167 3.4617 3.3590 1.1108 11.0106 7.1602 0.9793 12.8092 3.5429 5.4569 0.9705 5.2053 0.3478 2.8701 14.7739 11.8244 8.1905 8.1566 6.9971 16.0771 32.9313 24.9291 19.4174 3.3425 4.8622 10.1212 14.0726 33.9771 2.9939 1.0224 7.6900 0.6843 5.9704 2.8503 5.7664 6.3534 8.0618 5.4974 14.5842 4.7279 3.0452 4.0386 4.1114 2.1383 1.8591 3.4325 19.6616 13.0695 29.5327 70.0443 26.7746 19.5540 15.5248 64.5053 43.9794 49.4521 37.2251 35.1190 27.6083 47.7456 29.3396 20.4753 7.5537 0.3602 0.7335 1.6018 0.2888 0.1365 0.7169 0.5305 0.2154 2.6598 1.0216 3.1797 3.0747 8.6722 2.8505 6.7028 9.7582 4.2336 2.4873 3.0203 5.9769 10.4152 10.5044 2.3036 6.0722 9.7233 8.3901 4.3661 13.3701 3.8099 4.8187 2.9674 0.2978 0.7987 5.0138 6.9153 5.2886 5.0365 1.5709 1.0574 4.6048 3.2374 3.5034 1.2726 3.1814 0.7997 2.3489 5.1589 2.5300 3.9733 1.0957 5.7077 39.5065 11.9783 16.4457 15.3939 10.4915 12.9674 6.6485 57.9979 13.9129 96.5924 131.1327 78.7226 48.4786 107.2382 89.3313 81.3964 54.0056 109.6594 44.1011 95.7540 85.6860 92.9951 102.3434 0.7497 0.7500 0.7312 0.7462 0.6877 0.2565 0.7141 0.6544 0.4109 0.2079 0.3769 0.4616 0.2088 0.2411 0.5830 0.7491 0.3141 0.2917 0.1670 0.7083 0.6120 0.1055 0.5546 0.6073 0.5762 0.6081 0.4165 0.6233 0.5197 0.5548 0.3649 0.4945 0.7276 0.5063 0.5106 0.7153 0.2705 0.6657 0.5323 0.7449 0.5049 0.7192 0.3430 0.7418 0.7485 0.6316 0.7498 0.4852 0.7486 0.5128 0.6661 0.4252 0.3790 0.7491 0.7329 0.7173 0.7240 0.7498 0.6644 0.2522 0.6729 0.0347 0.0142 0.4606 0.1625 0.5595 0.3685 0.7290 0.7433 0.0087 0.7496 0.1272 0.7230 0.2573 0.6504 0.8570 0.8571 0.8448 0.8547 0.8150 0.4083 0.8332 0.7911 0.5825 0.3442 0.5474 0.6316 0.3455 0.3886 0.7365 0.8566 0.4780 0.4517 0.2861 0.8293 0.7593 0.1908 0.7135 0.7557 0.7311 0.7563 0.5881 0.7679 0.6840 0.7137 0.5346 0.6617 0.8424 0.6723 0.6761 0.8340 0.4258 0.7993 0.6948 0.8538 0.6710 0.8367 0.5108 0.8518 0.8562 0.7742 0.8570 0.6534 0.8562 0.6780 0.7996 0.5967 0.5497 0.8566 0.8459 0.8354 0.8399 0.8570 0.7984 0.4028 0.8044 0.0671 0.0281 0.6307 0.2796 0.7175 0.5386 0.8432 0.8528 0.0173 0.8569 0.2256 0.8392 0.4093 0.7882 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 1340.04147 2024.34709 2513.00068 0.99985 -0.01502 0.00889 0.01505 0.99988 -0.00352 -0.00883 0.00365 0.99995 1 0.06464 0.04279 0.03447 1.34678 0.89152 0.71816 64.02 149.29 222.48 247.84 284.13 345.56 380.30 421.98 442.99 488.68 570.98 627.52 719.36 779.60 881.81 947.10 1042.50 1075.86 1159.31 1222.27 1276.88 1284.18 1359.57 1445.92 1476.07 1489.59 1545.10 1572.84 1600.05 1626.54 1646.90 1677.83 1714.45 1734.83 1771.05 1777.14 1799.22 1843.97 1900.24 1921.71 1941.67 1990.69 2009.42 2034.02 2042.05 2116.43 2134.33 2161.04 2177.41 2235.22 2254.20 2277.58 2295.13 2349.57 2356.26 2361.98 2369.99 2374.20 2413.01 2757.38 4608.29 4612.12 4625.69 4680.79 4694.35 4696.72 4701.16 4713.05 4728.87 4730.93 4739.80 4746.78 4759.94 4794.03 4891.50 0.253208 0.263827 0.264771 0.216867 -512.497984 -512.487365 -512.486420 -512.534325 1.606742D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: CC1C2N(N=C)C2(C)C2CCN12 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 31.082946 24.639213 17.797878 23.887594 8 6 7 6 2 |36.858105| |12.488652|36.858105| |7.446901|12.420702|36.858105| |4.918425|7.413642|13.032962|53.358707| |4.491481|6.793751|7.848489|18.443502|53.358707| |3.586740|4.810703|5.523182|11.749969|20.748705|36.858105| |5.170989|7.776974|12.917357|17.736592|10.657547|5.511304|36.858105| |3.923071|4.958830|7.186309|10.387716|7.117369|4.324400|12.619178|36.858105| |5.149014|7.916585|7.905800|10.209451|9.382280|4.846816|12.406511|7.194764|36.858105| |4.508100|5.684579|5.447775|6.602000|6.028611|3.490882|7.275299|6.056932|12.387010|36.858105| |6.434579|7.530878|6.021047|6.354089|5.811413|3.338026|6.411613|4.973604|9.104968|12.412784|36.858105| |7.585577|12.990363|7.994344|8.393870|8.202251|4.324477|7.902473|5.116037|12.882989|8.975234|12.909578|53.358707| |17.551915|8.857171|6.632985|6.338976|5.824911|3.560000|4.501403|3.546653|4.229866|3.661491|4.740996|7.565832|0.500000| |17.561528|8.840445|5.463276|5.518760|5.365135|3.219220|4.276313|3.347117|4.615726|4.242072|6.172834|9.532266|0.301582|0.500000| |17.569835|8.699665|6.830528|6.123060|5.319148|3.187800|5.059660|4.082937|4.884066|4.627962|6.766408|8.984649|0.302295|0.301078|0.500000| |8.988853|17.622130|8.880175|9.598783|10.662472|5.521875|6.248698|4.209195|6.502622|4.658212|5.619336|12.565553|0.220971|0.212151|0.173766|0.500000| |6.991863|8.405960|17.685324|12.153364|7.941952|4.659402|8.446085|6.435725|5.613626|4.444852|4.967626|7.859526|0.191838|0.139719|0.194187|0.183851|0.500000| |3.214561|4.147974|4.376648|8.073255|12.969952|17.693517|4.368981|3.546575|4.177546|3.138728|3.015817|5.251632|0.088836|0.082816|0.079006|0.135686|0.104817|0.500000| |3.268672|4.175467|5.108634|10.815863|12.678687|17.651293|5.098180|4.344214|4.193352|3.161588|3.011402|5.053422|0.091768|0.080636|0.082839|0.126559|0.127895|0.284821|0.500000| |3.676354|4.464397|6.713503|10.108728|6.707152|4.314379|8.921961|17.595989|5.378930|4.555265|4.061637|5.795981|0.096220|0.086327|0.106157|0.108443|0.187936|0.097010|0.127653|0.500000| |3.896478|4.616040|6.120558|7.677140|5.720408|3.525550|8.823006|17.563042|6.386319|6.440343|5.328300|6.672695|0.096220|0.093117|0.118247|0.106144|0.161185|0.083236|0.097463|0.300922|0.500000| |3.318217|4.155628|5.429420|8.622728|6.666799|4.222480|8.861646|17.531984|6.558009|5.715363|4.362543|6.119869|0.083960|0.081414|0.094143|0.102627|0.133762|0.098248|0.117860|0.301472|0.301104|0.500000| |4.248813|6.218432|6.143610|9.414181|10.340588|5.411266|8.763287|5.951115|17.626156|8.518077|6.361502|11.963983|0.101507|0.109743|0.109248|0.162892|0.127753|0.133298|0.124659|0.130765|0.141653|0.168257|0.500000| |3.822867|4.656685|4.307971|5.515643|5.378776|3.214793|5.430358|4.719445|8.736334|17.600730|8.679256|9.646636|0.088322|0.104478|0.106500|0.113294|0.100083|0.082827|0.080279|0.103725|0.135623|0.132138|0.217016|0.500000| 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