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4.0259 2.7975 9.7262 1.8540 2.0316 6.7143 0.2595 1.9201 0.2662 10.4948 1.1186 0.4226 7.9166 4.8141 0.2826 0.9437 14.8988 15.2851 12.1847 1.0065 1.5740 7.9241 0.3714 1.7682 4.0483 0.4156 5.0768 22.8076 32.0698 0.3162 7.4515 0.1450 12.7571 2.9318 8.6017 1.5833 4.2948 59.2576 0.9183 55.0512 58.5368 19.0932 8.7242 19.8014 2.1995 13.9963 9.3323 9.5825 3.1430 0.9441 0.5614 2.0802 5.2126 14.9498 41.8256 34.4373 16.8856 20.5953 51.4090 21.9023 25.4712 13.1372 25.4749 13.1366 4.7640 4.8314 24.5730 6.4479 0.4888 3.9829 2.9172 2.6716 1.5618 1.6616 3.1070 1.7899 1.6794 1.2238 5.7546 0.2042 2.4513 1.6834 3.4763 5.3811 2.8199 1.0876 8.5382 10.7337 2.5073 1.9632 11.9723 4.0534 9.5182 7.1903 7.4621 16.9825 11.8836 1.6568 4.6553 0.5044 1.4929 4.4183 2.6149 6.4144 2.4189 6.7922 2.1445 15.3890 7.9609 3.1572 2.1135 1.6981 4.7131 8.5183 11.7464 2.1213 47.1978 11.9575 11.1725 14.0365 4.4979 4.6472 89.6750 86.9918 46.6648 84.6223 59.9455 94.8804 56.0610 71.3993 38.2238 56.9586 83.0437 40.0741 138.8245 106.6691 52.2087 0.6882 0.6991 0.7062 0.7490 0.7304 0.6363 0.7452 0.4235 0.6354 0.5978 0.1484 0.3998 0.6569 0.6283 0.6904 0.1758 0.5570 0.7375 0.0693 0.4718 0.7261 0.6994 0.7321 0.6998 0.7204 0.4338 0.6173 0.6870 0.7418 0.7326 0.6023 0.7212 0.3480 0.4049 0.6431 0.7171 0.5918 0.2683 0.7411 0.2608 0.3720 0.7379 0.2306 0.4576 0.7244 0.3917 0.2209 0.5945 0.3841 0.7261 0.6498 0.5579 0.5148 0.7459 0.2697 0.2749 0.1887 0.0309 0.4804 0.1580 0.6100 0.1073 0.7201 0.7175 0.2031 0.5306 0.1635 0.5070 0.6798 0.8153 0.8229 0.8278 0.8565 0.8442 0.7777 0.8540 0.5951 0.7771 0.7483 0.2584 0.5712 0.7929 0.7717 0.8168 0.2990 0.7154 0.8489 0.1296 0.6411 0.8413 0.8231 0.8453 0.8234 0.8375 0.6051 0.7634 0.8144 0.8517 0.8457 0.7518 0.8380 0.5163 0.5764 0.7828 0.8352 0.7435 0.4230 0.8513 0.4137 0.5423 0.8492 0.3748 0.6279 0.8402 0.5629 0.3619 0.7457 0.5551 0.8413 0.7878 0.7162 0.6797 0.8545 0.4248 0.4312 0.3176 0.0599 0.6490 0.2729 0.7578 0.1937 0.8373 0.8355 0.3377 0.6934 0.2811 0.6729 0.8094 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 6 6 6 6 7 7 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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 919.50668 2978.90419 3296.87307 0.99972 -0.02256 -0.00682 0.02244 0.99960 -0.01719 0.00721 0.01703 0.99983 1 0.09420 0.02908 0.02627 1.96273 0.60584 0.54741 56.35 131.89 187.91 223.90 288.13 324.65 382.45 415.64 423.68 467.65 537.91 559.31 635.63 722.14 854.38 873.77 960.33 1035.93 1115.83 1189.95 1238.48 1281.89 1313.50 1386.79 1439.48 1481.46 1528.04 1532.53 1571.52 1580.73 1661.91 1732.87 1750.71 1785.90 1790.51 1814.23 1843.57 1872.49 1887.16 1897.99 1939.84 1983.81 2047.46 2057.86 2112.37 2181.85 2231.08 2261.68 2336.46 2353.86 2369.94 2372.88 2377.64 2414.57 2708.39 3745.58 4596.22 4641.64 4686.02 4702.25 4731.99 4735.16 4765.04 4772.67 4795.78 4816.82 4835.73 4897.99 4921.64 0.226702 0.237702 0.238646 0.189670 -511.382833 -511.371833 -511.370888 -511.419864 1.642663D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1(CCN1N=C)C1CC1C#N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 20.480755 15.658019 38.792402 23.170913 7 6 7 6 1 |36.858105| |12.469459|36.858105| |7.427453|12.274250|36.858105| |6.258437|8.919765|12.385250|36.858105| |7.619979|12.931552|9.155422|13.044758|53.358707| |6.650110|7.795540|5.696389|7.629658|19.180136|53.358707| |4.890356|5.371251|4.624720|6.604879|11.521121|20.675420|36.858105| |7.395177|12.494907|7.328743|5.653360|10.512686|7.883102|4.246401|36.858105| |6.245340|7.114717|4.833492|4.031870|7.077967|6.311302|3.556683|12.798963|36.858105| |5.700251|7.084174|5.600316|4.174833|6.645711|5.448752|3.191175|12.578047|12.634059|36.858105| |5.696313|6.055168|5.384337|3.862772|5.669315|4.732589|2.860976|7.351425|7.430350|13.142584|36.858105| |5.051206|4.922675|4.730638|3.475344|4.867115|4.160679|2.587258|5.254350|5.298990|7.367034|16.763074|53.358707| |17.590609|8.769178|6.474130|5.000146|7.551673|6.597285|3.828690|6.660336|6.203823|6.133328|7.102393|9.006773|0.500000| |17.601268|8.800385|5.459942|5.118467|9.174656|9.536017|5.050849|6.678908|6.501791|5.168521|4.891434|5.877645|0.299855|0.500000| |17.562536|8.843995|7.068987|6.693204|9.626891|8.817443|5.166888|5.446091|4.620288|4.401877|4.535666|5.822915|0.302545|0.302584|0.500000| |5.512267|8.612249|17.602647|8.668277|9.678069|6.438592|3.968631|7.141150|4.677410|5.861935|5.422513|6.352629|0.142890|0.122414|0.141458|0.500000| |7.093658|8.480777|17.624486|8.487668|8.701540|6.319247|3.951787|5.713014|4.244084|4.984013|5.397818|6.998981|0.190982|0.141304|0.203429|0.299769|0.500000| |4.640514|6.273128|8.450936|17.583264|12.036869|8.372273|5.941805|4.741190|3.495281|3.661024|3.354551|4.137904|0.109083|0.111609|0.134913|0.213362|0.177766|0.500000| |6.094488|6.962339|8.615120|17.505139|12.156699|9.513228|6.710004|4.572815|3.533173|3.581648|3.463742|4.395998|0.135490|0.139748|0.207461|0.172625|0.212995|0.299417|0.500000| |4.192244|4.318807|3.711441|4.831330|8.044470|12.974498|17.727335|3.625139|3.215899|2.833009|2.561054|3.183338|0.094159|0.126018|0.122328|0.090616|0.091342|0.124114|0.139425|0.500000| |4.294884|4.853898|4.657619|7.243930|10.220417|12.571959|17.630874|3.835694|3.156971|2.961414|2.695997|3.356656|0.096595|0.116720|0.129462|0.112598|0.111143|0.199730|0.211368|0.286424|0.500000| |5.497034|8.837895|6.502484|5.544272|10.295092|7.705144|4.287177|17.713541|8.757912|8.805781|5.565905|5.772712|0.136224|0.143350|0.123862|0.194267|0.137285|0.138711|0.120578|0.101126|0.109504|0.500000| |4.736082|5.371064|3.963453|3.490150|6.060962|5.659255|3.295027|8.595436|17.724460|8.605591|5.563030|5.790095|0.128406|0.141225|0.104233|0.109743|0.096983|0.087133|0.085467|0.084597|0.081342|0.214743|0.500000| |7.047933|6.556164|4.462391|3.795310|6.535244|6.158824|3.497804|8.603825|17.745313|8.617283|6.958838|7.319971|0.204097|0.222893|0.140477|0.114477|0.113997|0.089961|0.096263|0.089528|0.085184|0.171704|0.293051|0.500000| |4.355932|5.399543|4.729030|3.678181|5.674669|4.726184|2.860714|8.608295|8.581220|17.724852|9.045665|8.235208|0.127140|0.112306|0.099257|0.147024|0.117325|0.093635|0.087546|0.071170|0.074939|0.220589|0.212186|0.171554|0.500000| 511.110593 -2590.463388 940.336421 -71.239610 -1210.255984 698.646448 -511.609536 2.000976 402FFFFFFFFFFFED 41A09BE5BC000001 41382893FA2E8BA4 40BA490000000001 C01FFFFFFFFFFFFE 41100ACBFFFFFFFF