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197.08004 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 74.0963 80.6814 133.8919 183.7316 241.2750 284.3501 296.1722 347.6214 368.6588 386.8002 414.8963 458.5002 479.4360 505.6918 512.6557 569.5822 597.7300 673.0646 696.7534 727.4347 834.1236 843.4800 882.8890 936.6734 991.9015 1008.4009 1034.0970 1057.4406 1064.3568 1078.9138 1135.3346 1148.4912 1178.1975 1188.7821 1218.5684 1261.8352 1279.5155 1296.0015 1325.7637 1352.6270 1355.0501 1375.8952 1406.9127 1444.7706 1464.4916 1472.3082 1488.5369 1505.6193 1534.4388 1556.4351 1572.0289 1600.4516 1624.5435 1638.6919 1650.5876 1675.1845 1747.5604 1886.3266 3051.0735 3180.7474 3224.8088 3251.1483 3260.2021 3278.6568 3285.9003 3303.6811 3313.0871 3945.5373 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1.8241 2.3234 7.1916 0.0689 18.0200 5.5412 99.5336 2.8851 55.0153 33.4345 70.1659 1.7070 2.5064 15.0211 16.4255 0.9667 3.5941 2.7377 7.3023 7.6377 0.6398 11.2071 75.7639 3.7874 13.5310 13.5356 14.5591 28.7459 12.5122 19.7194 15.6695 13.6759 21.5973 47.4507 21.0242 11.9551 4.9229 9.4286 1.3229 31.8214 23.6405 9.6281 7.7506 3.2213 0.8231 11.4484 28.5461 12.8778 17.7418 40.9172 4.9979 5.2736 4.9059 8.0242 2.0441 1.0677 62.8171 62.9789 17.5806 23.0629 18.9857 13.7779 6.3302 48.2703 13.8786 3.3099 62.8244 0.4527 0.9237 0.9709 0.6979 0.4487 0.9725 0.4616 1.7588 1.6423 2.7366 0.1347 2.9385 1.5476 2.2534 2.6121 4.9261 1.4547 1.4010 9.6214 3.4940 0.6853 5.2836 0.7009 3.4983 0.8551 4.8868 2.3313 9.5058 6.5109 2.2092 2.2548 1.7359 2.6758 1.7346 2.3263 3.0224 5.6434 8.0732 1.5994 4.9516 6.9062 9.9545 2.6750 4.0334 1.4642 0.4090 4.8208 3.2826 2.9312 7.5641 2.3370 3.2291 13.3496 7.4670 8.6604 9.1099 23.5640 2.4759 41.5883 72.9763 78.1382 79.9579 98.0622 94.6334 59.5891 106.5580 50.7942 68.2549 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 1 6 6 6 7 8 6 6 7 8 7 8 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 15.99491 12.00000 12.00000 14.00307 15.99491 14.00307 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1287.39689 3184.81702 3893.48247 0.99965 0.02351 0.01233 -0.02358 0.99971 0.00557 -0.01219 -0.00586 0.99991 1 0.06728 0.02720 0.02225 1.40185 0.56667 0.46353 106.61 116.08 192.64 264.35 347.14 409.12 426.13 500.15 530.42 556.52 596.94 659.68 689.80 727.58 737.60 819.50 860.00 968.39 1002.47 1046.62 1200.12 1213.58 1270.28 1347.66 1427.13 1450.86 1487.83 1521.42 1531.37 1552.32 1633.49 1652.42 1695.16 1710.39 1753.25 1815.50 1840.94 1864.66 1907.48 1946.13 1949.61 1979.61 2024.23 2078.70 2107.08 2118.32 2141.67 2166.25 2207.72 2239.36 2261.80 2302.69 2337.36 2357.71 2374.83 2410.22 2514.35 2714.00 4389.81 4576.39 4639.78 4677.68 4690.70 4717.26 4727.68 4753.26 4766.79 5676.75 5884.32 0.217189 0.227795 0.228739 0.180651 -696.882332 -696.871726 -696.870781 -696.918870 1.612913D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C1C[C@H]2[C@@](CCN2O)(c3c1non3)O C00497841 RHF 6-31G(d) (6D,10F) C1 197.080041 |X|Y|Z| 25.174344 39.834084 15.185320 24.786335 12 6 7 8 8 3 1 |36.858105| |12.300482|36.858105| |7.585108|12.509735|36.858105| |7.188554|8.901651|17.311242|0.500000| |6.207688|7.497397|12.454274|0.248978|36.858105| |4.291381|5.038354|8.020139|0.201375|12.441422|36.858105| |3.950220|5.077943|8.164053|0.199675|7.899082|12.289576|36.858105| |4.946635|7.513772|13.217761|0.253418|8.290797|7.920878|12.986568|53.358707| |4.323425|6.201909|8.115913|0.205399|5.334400|5.309062|8.049479|18.771020|73.516695| |7.304267|6.545122|7.872395|0.204549|12.713110|7.221903|5.045814|7.172537|7.168001|36.858105| |12.639264|7.548044|6.898346|0.187699|7.463383|4.909961|4.027520|6.214699|6.721565|13.266539|36.858105| |7.619257|5.070834|4.766732|0.135123|5.299133|3.980336|3.271481|4.800204|5.401854|8.722918|14.958126|53.358707| |5.323183|4.186469|4.335831|0.122795|5.343375|4.260181|3.303852|4.568814|5.056206|9.133383|9.074707|19.294701|73.516695| |5.233960|4.576148|5.239701|0.144594|7.571434|5.905002|4.123620|5.474383|5.764704|14.992600|8.664328|11.695133|25.303356|53.358707| |5.357953|6.691683|8.029616|0.160394|13.547596|7.872481|6.267684|9.409065|8.284422|8.089698|5.970822|6.197353|8.094615|8.066693|73.516695| |17.546748|8.769033|6.488068|0.197615|5.108805|3.882952|3.671684|6.115746|7.477736|5.910717|9.028026|9.112140|8.527339|6.239614|7.596200|0.500000| |17.591287|8.727640|5.547546|0.142819|4.893090|3.559270|3.321991|5.547383|6.509979|5.656417|8.919413|9.273529|8.457195|6.063821|8.314714|0.303931|0.500000| |8.727173|17.618341|8.927874|0.174681|6.978812|4.716753|4.736604|9.221657|9.638646|5.890638|6.410104|6.250455|6.951146|5.845014|13.748291|0.173776|0.218783|0.500000| |8.793049|17.591582|8.861420|0.209394|5.488716|4.221270|4.579075|9.307338|12.064949|4.864789|5.565494|5.642824|6.167369|5.022116|8.920491|0.222625|0.200632|0.302776|0.500000| |4.073091|4.454155|6.684357|0.198157|8.793663|17.590336|8.716726|8.383590|8.352743|6.895964|4.791880|5.501451|7.906398|8.361956|10.188099|0.106826|0.093348|0.111716|0.106600|0.500000| |3.639406|4.146771|5.759099|0.143575|8.756439|17.601139|8.626883|8.095366|7.628881|6.024852|4.207653|4.876924|7.055184|7.467148|13.235521|0.091033|0.087353|0.113679|0.098124|0.302554|0.500000| |3.589067|4.397991|6.602207|0.188911|5.970267|8.728020|17.495535|12.312666|13.863464|4.369631|3.630150|4.123775|5.438470|5.052605|8.368968|0.096776|0.084052|0.110346|0.115491|0.228162|0.182513|0.500000| |3.355795|4.245702|5.933990|0.143518|6.080593|8.613319|17.628246|12.375823|11.794672|4.161624|3.405033|3.875695|5.153453|4.836873|10.087278|0.086267|0.081303|0.116391|0.108712|0.178285|0.220618|0.302003|0.500000| |4.219059|5.585214|7.493834|0.225545|5.043073|5.225540|7.538178|13.565729|35.443166|3.991961|3.755456|4.161094|5.106366|4.432936|7.408597|0.119167|0.097791|0.129984|0.168798|0.137326|0.115193|0.238108|0.164340|0.500000| |4.538643|5.132467|5.934329|0.131464|9.831981|7.117500|5.312000|7.225995|6.837726|7.486350|5.372972|6.003193|8.333583|8.531034|35.696596|0.103332|0.113769|0.160085|0.112495|0.150760|0.214901|0.115502|0.139513|0.098080|0.500000| 696.197042 -3591.159488 1309.632478 -90.123570 -1675.453539 978.354008 -697.099530 2.001296 4070FFFFFFFFFFF6 4213527435D00000 41A7C7F17D4EC4EC 40F71D8000000001 4020000000000000 41E7AA7B53BFFFFE