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1.9601 1.6603 1.7450 1.7070 2.4651 7.5956 19.5858 6.3997 6.3361 6.5749 6.6195 6.5668 6.7314 6.7670 6.8570 6.9672 7.1767 7.1820 7.4302 9.2423 8.6179 9.3718 0.2298 1.9093 0.5208 9.8117 26.4087 0.3451 14.0648 7.5571 0.5055 4.9314 2.1150 0.8935 5.0102 1.1210 2.7496 1.3028 2.0020 4.4515 47.5118 48.4693 12.9619 14.0395 20.0272 13.8893 9.8508 111.7934 3.6487 30.0528 5.0573 7.0635 12.1699 5.4358 1.8571 6.4410 4.1221 2.1141 2.1436 1.7338 3.7484 5.0250 2.1518 2.2921 1.8910 3.5522 5.0623 5.9031 0.9650 4.6503 7.5754 0.4704 0.1635 1.0697 3.5476 16.5876 2.8648 2.2667 2.4879 44.2599 3.0675 3.3040 23.5962 42.4927 8.0914 22.9735 78.7768 65.3554 0.7644 49.9743 57.1432 12.4147 15.4472 38.8755 61.6276 1.1555 0.9633 0.5619 2.3181 5.6726 1.9753 4.2537 1.2970 0.6157 4.2242 1.1777 3.8625 2.6019 4.6608 9.1666 2.0312 6.3474 1.4145 2.3169 19.0939 2.9218 3.1248 2.1628 4.4422 2.3510 4.0909 9.5376 7.1756 0.6631 0.9083 2.6015 4.1141 1.6112 3.1828 2.8655 3.5460 8.4152 6.5445 8.5270 11.9311 1.8258 2.6272 4.9394 3.7974 1.8120 6.3288 6.8153 4.2045 6.4786 7.4041 0.7594 4.1378 4.3648 8.4551 2.0732 7.9149 19.7199 9.5167 9.8223 11.4573 29.5001 160.4926 53.5280 88.6851 30.7903 66.3250 46.6543 205.5339 91.5255 80.2258 42.1641 31.0743 95.3763 178.7932 34.4516 100.4216 77.4782 0.7384 0.7492 0.7464 0.7397 0.6888 0.6558 0.4670 0.7241 0.7003 0.5671 0.7119 0.6399 0.4943 0.6887 0.4293 0.7352 0.1305 0.0304 0.6370 0.7302 0.4753 0.4519 0.6986 0.7260 0.4569 0.0907 0.1792 0.6208 0.7481 0.7410 0.2273 0.4421 0.7468 0.6418 0.7497 0.6424 0.6974 0.5966 0.7133 0.4081 0.3373 0.4124 0.7250 0.7316 0.7463 0.7454 0.7336 0.6074 0.6527 0.6703 0.7459 0.6807 0.7158 0.7499 0.7279 0.7469 0.7476 0.5738 0.1401 0.2919 0.5340 0.0289 0.7345 0.7500 0.2368 0.1412 0.2505 0.7063 0.7488 0.6546 0.7147 0.1594 0.2455 0.1384 0.6180 0.8495 0.8566 0.8548 0.8504 0.8157 0.7921 0.6367 0.8399 0.8238 0.7238 0.8317 0.7804 0.6616 0.8156 0.6007 0.8474 0.2309 0.0590 0.7782 0.8441 0.6443 0.6225 0.8225 0.8413 0.6272 0.1664 0.3040 0.7661 0.8559 0.8513 0.3704 0.6131 0.8550 0.7818 0.8570 0.7822 0.8217 0.7474 0.8327 0.5797 0.5045 0.5840 0.8406 0.8450 0.8547 0.8541 0.8463 0.7558 0.7898 0.8026 0.8545 0.8100 0.8344 0.8571 0.8425 0.8551 0.8555 0.7292 0.2458 0.4519 0.6962 0.0562 0.8469 0.8571 0.3830 0.2475 0.4006 0.8279 0.8563 0.7912 0.8336 0.2750 0.3942 0.2432 0.7639 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 6 6 6 6 6 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1127.94016 2404.81652 2939.36441 0.99994 0.00446 -0.01007 -0.00453 0.99997 -0.00671 0.01004 0.00675 0.99993 1 0.07679 0.03602 0.02947 1.60003 0.75047 0.61399 82.26 135.88 205.72 284.08 314.47 319.34 351.26 387.72 411.95 541.58 578.61 720.00 741.21 783.96 854.06 952.40 973.94 1112.65 1135.86 1146.36 1180.59 1201.24 1253.09 1303.34 1336.96 1383.48 1454.42 1487.27 1565.88 1572.91 1582.36 1600.73 1616.89 1649.73 1674.94 1753.25 1768.47 1794.68 1859.60 1865.97 1921.52 1947.42 2009.59 2042.97 2053.59 2087.44 2111.80 2130.85 2146.64 2175.17 2189.06 2214.49 2251.13 2260.62 2362.50 2369.60 2386.35 2645.06 2665.23 3460.75 4555.41 4607.89 4615.96 4632.85 4649.74 4665.12 4677.42 4682.83 4712.10 4793.98 4819.43 4860.50 5271.32 5367.65 5486.22 0.254563 0.265301 0.266245 0.218291 -479.381885 -479.371146 -479.370202 -479.418157 1.608419D-04 MUNgauss RevisionA2.1 retrievium 13-Jun-2022 GDB_13 Smiles: CC1C(CC2C=CC(N)C12)C#C RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 23.511167 34.946475 15.564797 23.385160 8 6 8 |36.858105| |12.484433|36.858105| |7.309190|12.341202|36.858105| |4.935718|7.831659|12.301458|36.858105| |4.917904|7.809917|7.707181|12.262625|36.858105| |3.920531|5.258425|5.397766|7.321866|12.643854|36.858105| |4.116715|5.106888|4.899297|5.532380|8.099892|14.445037|36.858105| |5.829898|7.044890|5.826461|5.568996|7.665920|8.065242|12.577662|36.858105| |6.033931|6.276085|5.860103|4.957506|5.520485|5.714320|7.717488|13.003283|53.358707| |7.243963|12.387812|7.894680|7.658023|12.273981|7.930119|7.945487|12.167694|10.051979|36.858105| |6.003155|7.526218|12.949596|7.559819|5.072397|3.884660|3.559917|4.051545|5.732716|5.067416|36.858105| |4.779523|5.322656|7.163971|5.349140|3.913376|3.150877|2.914913|3.243491|4.610075|3.889305|16.034435|36.858105| |17.551098|8.840519|6.607058|4.460510|4.152364|3.340300|3.402790|4.429107|6.363862|5.383880|6.547700|5.555694|0.500000| |17.522203|8.827865|5.397066|4.155844|4.443603|3.637362|3.882631|5.476207|7.166775|6.640149|4.592355|3.871949|0.302049|0.500000| |17.644725|8.772915|6.619881|4.547671|4.524363|3.873393|4.266758|6.219947|10.347620|6.447665|5.362986|4.335595|0.300353|0.301353|0.500000| |8.983057|17.481414|8.990223|7.126909|7.055992|4.639961|4.295346|5.367587|6.341394|9.054485|7.091461|5.376327|0.218747|0.214323|0.174213|0.500000| |6.791256|8.866777|17.578438|8.777168|6.478562|5.310974|5.173605|6.227246|9.958035|6.928839|9.192877|6.027198|0.166578|0.139528|0.199726|0.175711|0.500000| |4.369129|6.517167|8.802232|17.579995|8.731612|5.636272|4.361596|4.378425|5.330296|5.993283|7.346900|5.618180|0.115231|0.105234|0.108426|0.192207|0.175281|0.500000| |4.080920|5.679952|8.683522|17.564745|8.612223|7.115900|5.352375|4.954436|6.369588|5.798817|6.345076|4.830103|0.104371|0.096760|0.110048|0.141975|0.221172|0.303430|0.500000| |4.272304|6.340216|5.909459|8.788574|17.546384|8.906889|6.129030|5.745448|5.837179|8.702004|4.431098|3.591544|0.103683|0.112215|0.106301|0.184098|0.136041|0.231163|0.183534|0.500000| |3.238295|4.158694|4.439591|6.132578|8.378039|17.697896|8.954024|5.606637|6.066662|5.543939|3.429136|2.870209|0.079242|0.084135|0.088979|0.106442|0.121545|0.142188|0.182249|0.202703|0.500000| |3.460028|4.016644|3.927066|4.315341|5.618430|8.941952|17.688014|8.376891|8.893789|5.553948|3.023738|2.547717|0.081410|0.092068|0.101701|0.096359|0.117624|0.098833|0.121211|0.129499|0.206880|0.500000| |5.375661|5.780608|4.567760|4.334250|5.759164|6.029332|8.795088|17.565487|12.670677|8.777019|3.434457|2.848266|0.114337|0.154144|0.158568|0.131150|0.132070|0.100828|0.108033|0.134299|0.127581|0.200667|0.500000| |4.936455|4.821985|4.489049|3.957175|4.416799|4.792550|6.617441|9.339986|25.890785|5.597829|3.478484|2.909458|0.110659|0.127086|0.171861|0.106094|0.149322|0.090520|0.106272|0.100456|0.109070|0.176986|0.240816|0.500000| |5.137835|5.661922|6.140549|5.350149|5.533289|5.987278|7.581718|9.305657|25.886111|6.363615|4.402104|3.521076|0.117732|0.121481|0.172171|0.119873|0.233739|0.114277|0.149805|0.117288|0.133155|0.183013|0.184755|0.329338|0.500000| |6.345788|8.831567|5.703191|5.721056|8.768216|6.426426|6.523195|8.905665|7.734874|17.555127|4.186576|3.391434|0.135467|0.185883|0.151561|0.228040|0.139656|0.139069|0.125950|0.227010|0.134708|0.136855|0.235997|0.131853|0.134715|0.500000| |3.935706|4.169283|5.126714|4.187938|3.238386|2.692701|2.510016|2.752958|3.911557|3.213938|8.486428|18.027937|0.128134|0.092395|0.100687|0.119287|0.126768|0.124306|0.108587|0.084629|0.069387|0.062060|0.068587|0.070281|0.082626|0.080163|0.500000| 479.327636 -2531.819871 935.136427 -69.184153 -1186.539961 706.903515 -479.636446 2.000644 4040000000000000 4192504794000001 412AA350D745D176 40D0F43FFFFFFFFF 4025FFFFFFFFFFFF 4133B2A000000000