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2.0804 2.0878 1.7116 1.6766 1.7589 1.7272 2.1909 15.8092 6.2097 6.4241 6.4370 6.4601 6.4565 6.3542 6.8775 6.9154 6.9683 6.7455 7.0655 7.5041 7.4334 8.9594 9.1403 1.4736 2.5590 1.4657 0.8225 1.8281 1.8043 2.6096 0.1684 1.3774 2.4380 4.7112 0.5525 3.8721 6.9733 24.6459 6.7847 4.0438 8.9169 56.5516 22.8519 55.8997 26.0842 14.8123 36.1244 7.9075 31.8814 3.1793 5.3252 3.6531 1.1096 2.7277 34.8240 2.4689 3.6403 4.0176 5.5146 2.1299 7.5118 3.3727 4.3971 10.8287 9.7620 2.9557 1.8598 3.9743 5.2527 12.3995 0.0999 5.1344 0.8253 6.8729 2.0309 11.6064 16.5293 5.0918 7.4242 2.6403 4.0861 1.7273 11.6561 37.7424 17.2432 52.1090 21.8533 41.9996 32.1183 47.7999 31.3564 44.2592 35.2312 24.6776 25.3507 18.9331 0.5154 5.8361 0.0685 1.4515 0.5999 0.1507 0.2123 0.6716 0.5733 1.4633 0.2101 8.5838 1.0895 2.9508 3.0460 4.0690 2.8906 1.4078 7.5229 7.5587 6.9771 3.2340 3.1356 3.2260 9.2460 4.4948 8.7982 1.9801 3.5150 2.8399 3.5275 4.8566 2.9093 1.8375 5.4800 4.7495 4.2840 3.3720 3.4747 6.0188 2.6627 12.5457 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0.2763 0.8510 0.7909 0.4111 0.8568 0.8568 0.6688 0.8451 0.8447 0.8553 0.8295 0.7422 0.5931 0.2140 0.8514 0.8556 0.8439 0.5838 0.8518 0.7009 0.7325 0.7682 0.3862 0.5628 0.7687 0.8317 0.8521 0.8534 0.8352 0.7928 0.3260 0.5566 0.3347 0.8228 0.5932 0.2628 0.0318 0.6625 0.6279 0.8377 0.2030 0.8206 0.8122 0.4620 0.4331 0.4693 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 1028.63222 2384.69960 2787.14699 0.99986 -0.01624 0.00363 0.01623 0.99986 0.00277 -0.00367 -0.00271 0.99999 1 0.08420 0.03632 0.03108 1.75451 0.75680 0.64752 146.79 215.98 303.54 320.05 345.36 396.91 428.02 524.34 531.15 625.08 676.52 713.68 819.97 887.67 923.90 1047.05 1087.54 1246.23 1300.52 1326.26 1343.41 1395.63 1404.99 1434.75 1470.63 1510.87 1530.63 1548.90 1601.00 1619.16 1661.01 1679.60 1702.41 1741.81 1771.94 1785.81 1814.70 1839.37 1887.29 1921.35 1999.82 2014.28 2021.20 2041.08 2091.10 2102.61 2150.89 2162.31 2186.69 2224.55 2238.68 2251.93 2271.70 2304.49 2345.38 2364.57 2372.78 2377.40 2407.49 2700.99 4489.79 4565.58 4566.35 4607.11 4622.58 4632.50 4678.92 4705.63 4718.19 4738.58 4744.24 4854.05 4881.02 5407.09 5460.03 0.257831 0.267314 0.268258 0.223369 -512.545462 -512.535979 -512.535035 -512.579925 1.505618D-04 MUNgauss RevisionA2.1 retrievium 09-Sep-2022 GDB_13 Smiles: CC1C2NN=CC2CCC11CN1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 34.571866 22.046717 15.915024 22.976896 11 6 7 8 3 |36.858105| |12.437988|36.858105| |7.391393|12.470627|36.858105| |6.125179|7.375396|13.080060|53.358707| |4.490451|5.144429|8.356320|18.494231|53.358707| |4.454745|5.164942|8.359615|11.967034|20.602762|36.858105| |6.008692|7.492197|12.503067|11.318839|11.253612|12.631040|36.858105| |4.904795|6.225896|7.615584|7.077311|7.074174|7.104906|12.517636|36.858105| |5.812087|7.329800|6.595621|6.104562|5.531077|4.856701|7.718584|12.364285|36.858105| |7.427866|12.390419|7.827920|6.790634|5.571619|4.462403|6.613378|7.457110|12.474417|36.858105| |5.732602|7.357831|5.039925|5.094073|4.286647|3.323292|4.379117|4.910755|7.362493|12.950418|36.858105| |4.976735|7.428599|5.887260|5.627003|4.799106|3.752488|4.916775|5.757807|7.650792|13.077274|13.108380|53.358707| |17.587510|8.806612|6.783675|9.269171|6.497757|4.426404|5.402396|4.183278|4.523532|5.446671|4.441243|5.561212|0.500000| |17.553888|8.820746|5.441286|6.317692|4.893751|3.571251|4.588040|4.103068|5.109973|6.707136|6.156709|6.560612|0.300872|0.500000| |17.583502|8.696643|6.559859|7.484864|5.998515|4.631665|6.478604|5.330363|6.336503|6.744449|5.137626|6.101481|0.302651|0.302622|0.500000| |8.962491|17.486172|8.896750|8.883472|6.194147|4.318528|5.498889|4.795277|5.461204|8.925481|7.050400|9.897389|0.212590|0.218695|0.173413|0.500000| |5.468267|8.963872|17.416050|12.419163|9.818983|7.264952|9.008792|7.252347|6.081636|7.311527|4.978637|8.959684|0.140344|0.123868|0.136133|0.220397|0.500000| |5.223397|6.320423|9.152580|25.943163|13.235501|6.452955|5.970953|4.285700|3.835771|4.422311|3.505867|5.325732|0.164500|0.117153|0.125785|0.177073|0.225163|0.500000| |3.625093|4.048267|5.739805|8.132115|12.793029|17.726993|8.215697|6.096025|4.195604|3.716880|2.891179|4.407725|0.099900|0.083862|0.106574|0.096929|0.149722|0.135522|0.500000| |6.836611|6.977960|8.875257|9.813061|9.370942|9.108195|17.470236|8.940774|7.127664|5.990709|4.166561|5.850684|0.170212|0.140215|0.235237|0.140995|0.175294|0.145900|0.190318|0.500000| |4.158150|5.503704|6.907925|6.599244|6.736756|6.459655|8.826060|17.540841|8.797690|6.658820|4.688666|8.289765|0.101431|0.099725|0.118610|0.126957|0.218054|0.116557|0.159680|0.174002|0.500000| |4.107129|4.718455|5.506792|5.829850|6.165458|6.266335|8.770880|17.539834|8.795306|5.466970|4.042398|6.098996|0.099951|0.098158|0.128645|0.105707|0.145204|0.099871|0.168160|0.213225|0.302162|0.500000| |4.501563|5.442249|4.962923|4.946182|4.611077|3.978417|5.571228|8.788085|17.584343|8.938917|7.112596|10.159786|0.101444|0.117110|0.133047|0.124627|0.136678|0.089580|0.100013|0.143368|0.215157|0.209119|0.500000| |6.239161|6.531708|5.669503|5.705634|5.185729|4.506991|6.899807|8.833373|17.513407|8.866973|6.279558|7.717635|0.132163|0.153699|0.213937|0.135615|0.136318|0.098761|0.109959|0.210528|0.173519|0.216833|0.302984|0.500000| |4.675352|5.401914|4.097233|4.316568|3.773202|2.971621|3.835571|4.494638|6.814239|8.577547|17.700632|12.082971|0.103595|0.140842|0.124486|0.140741|0.112574|0.082336|0.073709|0.103455|0.118889|0.108148|0.209864|0.170354|0.500000| |5.843044|6.931479|4.605720|4.921078|4.052290|3.037295|3.844955|4.016848|5.425584|8.674841|17.674964|11.894189|0.128969|0.191138|0.136761|0.210105|0.124529|0.096540|0.073380|0.103710|0.106876|0.094061|0.141850|0.138531|0.292646|0.500000| |4.813388|7.352766|5.946751|5.884327|4.888130|3.663515|4.561280|4.887060|5.766549|9.266961|9.331357|25.883664|0.114494|0.129568|0.115343|0.234541|0.194777|0.118592|0.087147|0.110119|0.146207|0.107504|0.150708|0.127494|0.181953|0.227611|0.500000| 512.396785 -2710.474502 1000.252217 -72.083214 -1269.908715 757.105416 -512.803299 2.000793 4071C00000000002 419786E2B4000000 4130BAF0DB05B05B 410DAB1800000000 C04A7FFFFFFFFFFF 41B83B2F10FFFFFE