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1.7354 1.6488 1.7111 2.1046 1.7187 1.8887 19.7079 6.4311 6.3309 6.4508 6.5792 6.6082 6.8941 6.9345 6.9518 7.0245 7.1006 6.7826 7.2624 7.3600 7.5233 9.3906 1.6293 0.7224 0.5976 2.4956 0.3921 1.0306 3.6719 3.0049 1.9007 0.5852 5.4575 5.5485 4.9551 45.4599 40.3892 0.4971 41.5698 42.1636 9.0904 1.0224 7.3698 15.6386 1.3426 4.5283 3.8008 0.3735 1.9270 7.7332 11.1578 4.0146 5.0415 0.6160 6.4646 9.2617 4.1733 21.7623 26.0562 29.6790 8.9304 5.2134 0.1984 0.5698 4.8567 5.5067 36.5708 1.1242 18.2828 28.6881 32.0012 36.5616 23.2619 35.6414 20.2052 2.5735 3.9156 0.8881 6.7316 2.2466 3.2424 487.6537 23.2986 37.4761 58.1744 20.4610 39.2870 44.7841 52.8491 39.9127 12.8814 65.2032 16.0037 13.8674 16.6524 38.5075 35.8640 0.5451 0.3468 0.4213 0.8287 0.7775 0.0888 0.5542 1.3619 2.6093 6.0222 1.1464 0.8744 2.0335 2.7366 0.9789 3.3913 1.4772 2.9467 14.2556 7.1347 4.2753 4.8350 14.9506 2.4382 11.1927 8.4016 4.0307 11.2853 7.6829 8.2764 6.0132 1.4783 1.3351 1.0311 1.8482 5.4845 2.8761 5.8055 7.0402 5.2386 10.3914 9.7133 10.3325 1.3465 1.5741 1.1956 4.9086 3.4114 1.6870 12.1121 6.2761 3.5408 1.9501 11.3555 17.1970 13.8653 4.4877 14.3044 6.9901 36.9453 38.3898 114.2602 100.7072 100.9757 116.9601 76.7088 83.5839 34.7534 66.6184 102.9109 94.7185 88.7407 135.7938 113.5270 45.6296 0.7419 0.6720 0.6591 0.6676 0.3910 0.7474 0.5814 0.3685 0.2847 0.2394 0.4329 0.7455 0.4853 0.4327 0.2359 0.4625 0.1996 0.5065 0.7434 0.2849 0.3965 0.4665 0.2104 0.6627 0.6977 0.2491 0.5497 0.3478 0.5402 0.3825 0.2498 0.5671 0.7330 0.6809 0.6000 0.5068 0.6738 0.2514 0.7429 0.5737 0.4324 0.2527 0.7427 0.7415 0.4646 0.7252 0.7498 0.6116 0.6992 0.4045 0.2364 0.6385 0.7263 0.6710 0.7490 0.7186 0.5090 0.7499 0.7192 0.3147 0.6836 0.0672 0.1494 0.1428 0.1429 0.7372 0.3774 0.7414 0.6061 0.5946 0.1418 0.6408 0.2425 0.2892 0.1975 0.8518 0.8038 0.7945 0.8006 0.5622 0.8554 0.7353 0.5385 0.4433 0.3863 0.6042 0.8542 0.6534 0.6041 0.3818 0.6324 0.3327 0.6724 0.8528 0.4434 0.5678 0.6362 0.3477 0.7971 0.8220 0.3989 0.7094 0.5162 0.7014 0.5533 0.3997 0.7237 0.8459 0.8101 0.7500 0.6727 0.8051 0.4018 0.8525 0.7291 0.6038 0.4035 0.8524 0.8516 0.6344 0.8407 0.8570 0.7590 0.8230 0.5760 0.3824 0.7794 0.8414 0.8031 0.8565 0.8363 0.6746 0.8571 0.8367 0.4787 0.8121 0.1259 0.2599 0.2500 0.2500 0.8487 0.5480 0.8515 0.7548 0.7457 0.2483 0.7811 0.3904 0.4487 0.3298 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 7 7 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 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 1.00783 1.00783 791.49873 3474.31919 3667.96386 0.99998 -0.00675 0.00032 0.00674 0.99963 0.02631 -0.00050 -0.02631 0.99965 1 0.10943 0.02493 0.02361 2.28016 0.51945 0.49203 54.08 125.89 144.18 189.28 284.37 353.49 423.38 482.62 505.55 592.81 683.53 706.71 777.38 884.70 1003.86 1049.64 1118.52 1176.28 1215.46 1269.92 1289.79 1305.12 1382.30 1406.87 1413.52 1466.33 1489.16 1496.51 1600.27 1639.38 1649.33 1699.22 1724.60 1743.05 1750.28 1762.85 1808.44 1826.19 1858.57 1876.00 1887.64 1901.98 1930.65 2005.25 2023.58 2041.01 2093.12 2125.01 2173.37 2199.67 2205.79 2230.27 2258.53 2336.58 2348.96 2353.98 2361.56 2361.92 2409.83 2763.46 4593.92 4603.03 4626.30 4655.26 4664.47 4688.55 4695.28 4704.72 4735.17 4744.94 4750.21 4835.56 4848.17 4873.79 5535.33 0.254606 0.264933 0.265877 0.217729 -512.538312 -512.527985 -512.527041 -512.575189 1.614892D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1CCN1N=C1CC2CC2N1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 15.584085 18.976490 43.080066 23.355608 11 6 7 8 3 |36.858105| |12.570887|36.858105| |7.188482|12.369758|36.858105| |5.539951|9.144424|12.398842|36.858105| |7.510764|12.920275|9.062932|13.007751|53.358707| |5.598843|7.810661|5.733186|7.889518|18.334524|53.358707| |5.018398|5.812870|4.414411|5.502900|11.591021|20.555648|36.858105| |3.720628|4.103190|3.327815|3.984236|7.030165|10.619104|12.565469|36.858105| |3.273883|3.402713|2.863015|3.330798|5.691216|7.241841|7.994134|12.536875|36.858105| |3.070964|3.218048|2.839354|3.373090|5.558709|6.529483|6.596036|7.344029|12.657516|36.858105| |3.761139|3.752673|3.136706|3.592749|6.387418|7.350061|8.218750|7.876189|12.764333|12.705468|36.858105| |5.130872|5.221307|4.083595|4.749775|9.662277|10.929174|13.871724|8.104048|8.102506|7.591684|13.283093|53.358707| |17.527668|8.843854|6.325304|4.623104|7.498284|6.016508|3.972799|3.146941|2.795331|2.620189|3.121855|5.431322|0.500000| |17.549299|8.842414|5.362527|4.706298|9.087394|7.844873|5.592248|4.191257|3.679620|3.311005|4.236863|7.933800|0.301051|0.500000| |17.551665|8.846082|6.650334|5.264783|9.327377|6.741120|4.660676|3.468530|3.196118|3.115455|3.831964|7.048076|0.300347|0.300949|0.500000| 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