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3.5475 4.8626 11.0188 0.5987 5.5033 0.6038 1.3256 0.4543 4.1038 1.4289 2.9343 3.3521 0.8610 0.7840 2.6134 1.4680 3.7699 2.2315 0.8620 3.2079 15.5185 0.1610 1.7737 2.4156 4.2756 2.3645 9.8134 5.1861 12.2685 1.3444 6.5747 8.9240 3.6511 21.7250 2.1159 6.3184 0.6211 1.1139 2.2344 1.8427 0.0395 4.9562 2.2212 0.7097 3.6369 5.6546 2.8086 2.3093 3.3352 4.4935 4.5083 8.0632 38.7661 27.7082 16.0719 27.0080 18.9742 18.9144 45.4806 20.9336 34.3362 13.7549 6.7582 37.5904 6.9778 14.3826 32.4376 36.3013 0.2414 0.3471 1.5710 2.5953 1.2188 2.7918 1.8119 2.0513 1.3599 3.9139 1.8629 2.7747 0.7832 3.8071 2.3501 2.1059 3.1387 3.2179 2.4270 4.1384 3.2741 2.0875 5.1625 1.4904 2.4495 1.2214 5.7002 2.7351 5.1776 3.4734 3.9267 2.4299 7.2653 0.9371 4.5072 0.6197 9.1456 10.1783 6.8455 3.1056 7.8059 3.7934 5.0460 6.5480 2.8605 3.3265 2.6182 6.2074 29.0978 9.2851 23.3117 5.4104 5.4874 22.2052 51.3599 75.8699 56.1573 68.9509 88.6754 160.6304 58.2170 145.6102 67.1138 61.8476 79.3334 30.0931 38.7292 34.9682 133.6844 0.5392 0.7044 0.7295 0.7330 0.6172 0.7488 0.7383 0.5072 0.7041 0.4545 0.1934 0.0935 0.7435 0.7479 0.5274 0.2776 0.3109 0.6464 0.0701 0.1415 0.0378 0.2973 0.0202 0.2173 0.7147 0.4905 0.4902 0.3538 0.6262 0.5165 0.6853 0.4111 0.4432 0.3417 0.7499 0.1281 0.6440 0.6597 0.6604 0.5667 0.7314 0.7165 0.7409 0.3834 0.5637 0.4876 0.7243 0.7376 0.7443 0.7457 0.7443 0.5775 0.7494 0.4017 0.2096 0.2787 0.1536 0.7496 0.2029 0.0498 0.2149 0.1695 0.5582 0.7388 0.7489 0.2092 0.7488 0.7470 0.2808 0.7006 0.8265 0.8436 0.8459 0.7633 0.8564 0.8494 0.6731 0.8264 0.6250 0.3242 0.1711 0.8529 0.8558 0.6906 0.4346 0.4743 0.7852 0.1311 0.2479 0.0729 0.4584 0.0395 0.3570 0.8336 0.6582 0.6579 0.5226 0.7701 0.6812 0.8133 0.5827 0.6142 0.5093 0.8571 0.2270 0.7835 0.7949 0.7954 0.7234 0.8449 0.8348 0.8512 0.5543 0.7210 0.6555 0.8401 0.8490 0.8534 0.8543 0.8534 0.7321 0.8568 0.5731 0.3465 0.4359 0.2664 0.8569 0.3374 0.0948 0.3537 0.2899 0.7165 0.8498 0.8564 0.3460 0.8564 0.8552 0.4384

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 7 7 6 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 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

1320.65516 2639.59256 3478.14303 0.99762 -0.06892 0.00358 0.06887 0.99754 0.01307 -0.00447 -0.01279 0.99991 1 0.06558 0.03281 0.02490 1.36655 0.68372 0.51888 71.52 138.79 162.45 226.09 235.69 326.36 374.00 393.64 412.74 471.38 555.43 592.45 716.00 728.40 833.34 852.68 913.05 1003.34 1107.61 1198.24 1248.91 1307.33 1345.40 1409.44 1457.48 1487.10 1518.02 1560.36 1599.21 1601.29 1694.23 1717.08 1762.24 1763.49 1822.15 1893.58 1958.84 2020.34 2056.05 2093.74 2120.33 2137.89 2186.74 2198.48 2215.18 2260.37 2262.41 2323.46 2337.52 2353.39 2356.40 2365.31 2378.41 2741.34 2805.65 3753.21 4580.05 4614.96 4624.75 4631.33 4640.86 4673.08 4676.91 4693.06 4723.19 4733.19 4745.48 4753.66 4803.40 0.228516 0.239511 0.240455 0.191385 -511.435087 -511.424093 -511.423149 -511.472219 1.645816D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN=CCCC(C1)C#N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 25.797418 37.248795 14.299158

23.951514 8 6 7 6 2

|36.858105| |12.500283|36.858105| |7.409716|12.550142|36.858105| |6.895419|8.031480|15.190107|53.358707| |4.637505|5.174808|8.218043|18.920826|53.358707| |3.854224|4.348342|6.397175|11.439018|20.660894|36.858105| |3.778364|4.432324|6.167184|9.200193|10.543913|12.667284|36.858105| |3.420906|4.281602|5.860516|7.403640|7.978681|7.616571|12.303010|36.858105| |3.652247|4.840131|7.132024|8.117882|8.544824|6.748991|7.329553|12.328000|36.858105| |4.868971|7.535561|12.490158|10.271603|8.622472|5.729345|5.928702|7.251500|12.334906|36.858105| |3.010541|3.883593|4.907307|5.637293|5.790520|4.503777|4.928767|7.764190|12.872920|7.812781|36.858105| |2.621366|3.288087|3.879818|4.546762|4.630779|3.569385|3.874561|5.554283|7.284546|5.585380|16.779764|53.358707| |17.597190|8.793166|6.678915|9.542579|6.526542|4.094674|4.079600|3.496796|3.537154|4.439723|2.880188|3.405327|0.500000| |17.550300|8.865085|5.457572|6.764947|4.999127|3.178045|3.184862|2.966063|3.143622|4.077095|2.702356|3.278348|0.300863|0.500000| |17.592333|8.799318|6.705622|9.361534|6.521465|3.806568|3.520027|3.178548|3.473775|4.525201|2.869524|3.411901|0.302821|0.300729|0.500000| |8.846161|17.495804|8.976399|8.340665|6.014708|3.737904|3.735858|3.805573|4.537450|7.159924|3.863248|4.556688|0.172938|0.214795|0.210014|0.500000| |8.841666|17.495784|8.976281|8.510499|6.042986|4.022221|4.436366|4.400934|4.697625|6.870087|3.898708|4.549086|0.210386|0.214011|0.172932|0.305607|0.500000| |3.205434|3.515315|4.783999|8.037476|13.122842|17.662849|8.550903|6.209731|5.580340|4.558219|4.080522|4.543277|0.093819|0.075490|0.089566|0.087008|0.091142|0.500000| |4.462858|5.219989|6.969640|10.244974|9.653150|8.941158|17.614751|8.748513|6.191893|5.948472|4.376787|4.801972|0.139398|0.102901|0.110693|0.115683|0.149994|0.173629|0.500000| |3.206970|3.596470|4.587559|6.854025|7.900588|8.922391|17.577319|8.831900|5.484198|4.471158|4.164931|4.682011|0.097293|0.077151|0.083593|0.086157|0.101548|0.216050|0.303266|0.500000| |3.383837|4.282163|5.365881|6.442199|6.365908|5.594009|8.789516|17.559407|8.793882|6.592191|7.085042|7.449948|0.096178|0.083281|0.085001|0.105724|0.130121|0.130149|0.222876|0.201341|0.500000| |2.875630|3.455944|4.475927|5.887128|6.668965|6.451690|8.803753|17.566249|8.924617|5.416241|7.287587|7.630461|0.081633|0.070575|0.075609|0.087845|0.097900|0.167556|0.175111|0.226543|0.304344|0.500000| |3.423278|4.295967|6.323314|8.067655|9.732659|7.545204|6.691731|8.838113|17.623396|8.834055|9.263333|8.383705|0.092291|0.081494|0.093905|0.113363|0.110958|0.184924|0.150434|0.144653|0.173641|0.216708|0.500000| |4.498061|6.557318|9.000369|8.500058|7.479498|4.765108|4.579446|5.400874|8.876214|17.524956|7.166806|7.510411|0.109901|0.107319|0.122089|0.199920|0.157454|0.111775|0.125262|0.101636|0.136950|0.123773|0.219008|0.500000| |4.724609|7.545765|9.041913|7.924556|6.571686|4.596743|5.171281|6.509322|8.890142|17.559366|7.379614|7.750643|0.119193|0.115116|0.116353|0.205639|0.223282|0.104886|0.151577|0.113535|0.190672|0.137773|0.174996|0.306054|0.500000| 511.141708 -2565.333012 927.401314 -71.213482 -1198.003473 686.339867 -511.663605 2.001021 BCEFFFFFFFFFFFF9 41A0489521FFFFFE 4137AF648E8BA2E6 40A455FFFFFFFFFF 4008000000000000 413C1EF6FFFFFFFF