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200.12867 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 22.8195 46.1339 50.0820 65.7246 82.5611 124.2818 145.0989 167.4502 171.2531 204.8329 226.2366 231.5276 253.8419 287.4451 303.3032 347.4680 364.2947 373.2315 429.5096 431.4007 488.9138 507.0500 568.0096 663.5200 734.6128 813.2307 834.5596 855.4083 856.6676 907.4300 924.5846 986.0562 1024.2259 1032.9399 1055.1514 1081.8566 1112.8818 1129.1761 1174.1396 1207.5715 1226.9984 1239.3730 1241.3244 1264.3765 1310.5802 1370.8430 1390.5219 1410.3854 1411.9406 1458.2844 1480.4808 1492.8995 1525.5744 1532.4364 1537.5370 1553.0019 1557.8091 1559.8581 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0.0403 0.0297 0.0442 0.0409 0.0352 0.0662 0.1280 0.1065 0.2056 0.2656 0.2659 0.4564 0.5155 0.6226 0.5612 0.7101 1.0634 0.9256 0.7449 0.9637 0.9969 1.0609 0.9887 1.0491 1.3254 2.5103 1.0880 1.0644 1.1199 1.7075 1.4308 1.5898 1.4193 1.6478 1.9710 1.8290 1.3092 1.9810 2.3164 1.6480 1.9131 1.5184 1.8904 1.7228 1.7599 3.1797 2.1738 3.6343 1.8237 1.8629 1.8900 1.8341 2.7638 1.6942 1.6607 1.6746 1.6717 1.6833 1.7271 1.7569 1.7466 1.8109 1.7483 19.9140 26.2311 6.1987 6.2063 6.2526 6.4233 6.5487 6.6375 6.6754 6.7481 6.7281 6.8082 6.8590 6.8497 6.9318 6.9483 7.0257 7.0505 7.1314 7.3483 2.6212 3.3530 1.9811 2.7800 1.4966 4.3258 5.8125 5.1833 1.0765 4.2951 4.6677 0.5126 4.3972 1.1050 0.8740 7.3203 0.9978 6.6095 5.5653 10.4505 7.0666 0.3088 10.7421 15.9649 22.6099 1.4697 9.0087 20.8850 40.2295 11.4277 12.4472 14.5883 14.7235 6.8958 0.2174 0.6698 8.5602 5.1358 31.4105 6.9406 82.5968 10.3284 49.7745 5.9734 1.4725 56.4334 7.4746 14.9888 3.8776 30.2223 15.5840 1.5351 175.5889 69.4839 155.7237 4.1275 9.5157 5.8896 45.4272 147.2747 6.6042 1.6382 7.1970 1.2708 3.7976 7.9517 10.5609 18.5939 12.2457 1.6831 287.1035 719.1051 62.9657 44.4543 38.4504 42.9080 4.2880 24.0435 86.0495 50.2395 116.0237 38.7195 62.6118 41.0835 45.4062 30.4152 37.1140 28.1389 34.8249 7.0335 0.1886 0.1318 0.9132 0.2026 0.5001 0.2430 0.1806 0.1328 0.3367 0.1214 0.1067 0.0436 0.3114 0.1576 0.2725 1.3628 2.0797 2.2921 1.0024 1.7624 2.7539 0.9245 1.7059 4.7514 1.3794 5.9088 0.8885 2.5704 2.5491 5.5466 4.3718 8.4913 2.6614 5.9510 3.5635 4.4068 6.5992 7.1432 5.9768 4.4741 4.5577 4.6840 2.3877 3.1605 2.4986 3.7143 0.7270 3.1585 7.2770 5.5952 2.7470 5.5800 1.3960 4.9061 2.6229 1.1209 2.2956 3.0804 7.3997 4.6420 26.7643 14.6748 7.4080 36.9413 10.8206 2.9546 5.6559 11.1081 13.3971 11.1525 9.3809 0.4997 113.0876 57.8484 138.1099 56.1679 111.2120 89.1634 114.7371 64.1360 34.6730 81.5237 64.5567 69.0958 49.8064 69.9159 19.2730 39.5784 36.4778 42.7719 0.7490 0.7423 0.7231 0.7465 0.7129 0.7479 0.4711 0.7407 0.7256 0.5515 0.6863 0.6621 0.7331 0.3445 0.7203 0.0608 0.1991 0.1108 0.7254 0.3867 0.2726 0.7460 0.3892 0.2372 0.7002 0.1047 0.6751 0.5110 0.1823 0.2116 0.5660 0.3377 0.7327 0.7494 0.5980 0.7453 0.5592 0.4126 0.7064 0.2650 0.7026 0.6245 0.6896 0.7281 0.1747 0.4523 0.7399 0.6553 0.5998 0.7191 0.6093 0.7490 0.6722 0.7469 0.7209 0.7499 0.7486 0.7237 0.7485 0.7379 0.7187 0.7243 0.7453 0.7479 0.7369 0.7406 0.7001 0.7447 0.7482 0.7477 0.3939 0.5424 0.0893 0.0596 0.0379 0.5821 0.2512 0.3950 0.1435 0.3356 0.7492 0.5300 0.5254 0.5898 0.7427 0.7410 0.7465 0.3608 0.0896 0.5262 0.8565 0.8521 0.8393 0.8548 0.8324 0.8558 0.6405 0.8510 0.8410 0.7109 0.8140 0.7967 0.8460 0.5125 0.8374 0.1146 0.3321 0.1996 0.8408 0.5578 0.4284 0.8545 0.5603 0.3834 0.8237 0.1896 0.8060 0.6764 0.3083 0.3492 0.7229 0.5049 0.8457 0.8568 0.7484 0.8541 0.7173 0.5842 0.8279 0.4190 0.8254 0.7688 0.8163 0.8426 0.2974 0.6229 0.8505 0.7918 0.7498 0.8366 0.7573 0.8565 0.8040 0.8551 0.8378 0.8571 0.8562 0.8397 0.8562 0.8492 0.8364 0.8401 0.8541 0.8558 0.8485 0.8510 0.8236 0.8537 0.8559 0.8556 0.5651 0.7033 0.1639 0.1125 0.0730 0.7359 0.4016 0.5663 0.2510 0.5025 0.8566 0.6928 0.6889 0.7420 0.8524 0.8513 0.8549 0.5303 0.1645 0.6896 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 28 29 30 31 32 6 6 6 1 6 6 8 7 6 6 1 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 15.99491 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 1.00783 2037.61054 3665.04995 4250.65583 0.99844 -0.05474 -0.01059 0.05443 0.99814 -0.02742 0.01207 0.02680 0.99957 1 0.04251 0.02363 0.02038 0.88571 0.49242 0.42458 32.83 66.38 72.06 94.56 118.79 178.81 208.76 240.92 246.39 294.71 325.50 333.12 365.22 413.57 436.39 499.93 524.14 537.00 617.97 620.69 703.44 729.53 817.24 954.66 1056.94 1170.06 1200.75 1230.74 1232.55 1305.59 1330.27 1418.71 1473.63 1486.17 1518.13 1556.55 1601.19 1624.63 1689.32 1737.43 1765.38 1783.18 1785.99 1819.16 1885.63 1972.34 2000.65 2029.23 2031.47 2098.15 2130.08 2147.95 2194.96 2204.83 2212.17 2234.42 2241.34 2244.29 2280.94 2320.67 2352.96 2361.93 2363.21 2364.25 2371.40 2377.72 2380.31 2384.60 2397.51 2401.97 2704.01 2740.37 4576.25 4586.90 4602.45 4617.38 4630.65 4647.10 4650.31 4658.59 4670.82 4676.28 4681.77 4683.30 4697.64 4705.79 4727.69 4760.44 4804.77 4854.45 0.295908 0.311618 0.312562 0.251502 -667.956525 -667.940815 -667.939871 -668.000930 2.047929D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CC[C@H](C)C(=O)N(C)[C@H](CC)C(=O)[O-] C44611715 RHF 6-31G(d) (6D,10F) C1 200.128669 |X|Y|Z| 28.389010 22.529727 42.318326 30.024669 0 |36.858105| |12.450892|36.858105| |7.422979|12.397016|36.858105| |7.026109|9.003894|17.693172|0.500000| |6.022469|7.424325|12.401729|0.246585|36.858105| |4.909560|7.652353|12.448870|0.244484|7.675177|36.858105| |4.441096|6.828420|8.105125|0.164262|6.303842|15.710134|73.516695| |3.871257|5.220514|7.599962|0.200835|5.660216|14.024461|15.045631|53.358707| |3.129938|4.060227|5.012531|0.131759|4.085173|7.989427|12.628182|17.850524|36.858105| |3.730526|4.585001|6.476038|0.212757|4.995259|7.675906|9.426401|17.668227|7.718173|36.858105| |4.106972|4.861835|7.409809|0.273883|5.991170|7.187105|8.804697|12.529771|5.679344|17.592724|0.500000| |2.890541|3.367113|4.375418|0.135357|3.849635|5.082294|7.163428|10.409401|6.530610|12.433838|0.253058|36.858105| |2.662228|3.062970|4.010108|0.117928|3.902541|4.589246|6.766352|8.506124|5.453735|7.420285|0.195753|12.454403|36.858105| |3.835381|4.547179|5.529852|0.190380|4.070011|5.905784|7.943530|10.242542|5.928770|12.142782|0.247766|7.379016|4.815757|36.858105| |4.325106|5.382454|5.913895|0.190510|4.073534|6.389067|8.879081|9.597761|5.860563|8.025684|0.181664|5.275556|3.889031|15.463951|73.516695| |3.301401|3.652106|4.263863|0.145641|3.410046|4.328824|6.184951|7.177755|4.520850|8.066455|0.194163|6.785011|4.488919|15.478557|15.169468|73.516695| |17.534027|8.771566|6.789928|0.210815|5.405763|4.570672|7.025347|5.217113|3.073148|3.936424|0.122911|3.034663|2.738784|4.219405|8.294427|6.597571|0.500000| |17.528491|8.699929|6.598297|0.169298|6.530066|4.429124|7.256063|4.814323|2.873456|3.403421|0.106278|2.718699|2.586177|3.347467|6.420309|5.235034|0.301094|0.500000| |17.521279|8.801604|5.441053|0.143254|4.586327|4.100498|6.941336|4.525911|2.814596|3.185561|0.094309|2.542187|2.340266|3.360852|6.864281|5.239348|0.301934|0.302361|0.500000| |8.902778|17.584018|8.955705|0.215906|5.491373|7.274151|11.652275|7.230693|4.305497|4.704182|0.130680|3.419644|2.994624|5.079340|11.868013|7.067475|0.211250|0.172804|0.215538|0.500000| |8.821544|17.570758|8.837123|0.175503|6.855032|6.955062|13.205913|6.387551|3.862436|3.925156|0.112981|3.023327|2.834396|3.775034|7.794496|5.509875|0.172644|0.209674|0.211055|0.303140|0.500000| |6.632221|6.701630|8.736044|0.212794|17.550008|5.528894|8.447304|6.029705|3.366804|4.224340|0.142581|3.373902|3.403687|3.654907|6.486289|5.655092|0.167727|0.226813|0.136577|0.137947|0.168229|0.500000| |4.601966|5.432110|8.752784|0.211011|17.527986|7.010703|9.996090|8.105832|4.242429|5.425791|0.188385|4.360508|4.712162|4.090610|6.894056|6.198211|0.122185|0.135564|0.102358|0.123506|0.140204|0.302113|0.500000| |5.364271|6.765699|8.787609|0.173705|17.557445|6.997159|12.071902|6.846105|3.902387|4.187216|0.129870|3.371744|3.478708|3.491842|6.374213|5.243814|0.126926|0.164243|0.120716|0.141055|0.204188|0.300383|0.301347|0.500000| |2.730861|3.393188|4.181304|0.112019|3.673251|5.976875|9.731899|12.331309|17.563258|6.696504|0.143224|7.002411|6.406579|4.979267|8.215994|7.297616|0.074980|0.071183|0.068512|0.097261|0.090632|0.085437|0.110228|0.098016|0.500000| |3.013240|3.818749|4.450667|0.122291|3.546591|6.331584|10.054872|12.426007|17.563701|7.204797|0.144065|6.206678|4.740647|6.675546|12.116745|9.002047|0.083625|0.075551|0.076496|0.117611|0.099095|0.084085|0.100180|0.093154|0.299626|0.500000| |3.117975|4.125832|4.828135|0.119944|4.012434|7.864244|15.435292|12.523919|17.713204|5.656167|0.128042|4.815616|4.365636|4.717523|8.899928|6.601620|0.082686|0.079789|0.079023|0.121240|0.114416|0.091428|0.112178|0.111808|0.301539|0.300591|0.500000| |2.768192|3.102044|3.898457|0.125052|3.466560|4.196034|6.037407|7.674412|4.888322|9.072230|0.221698|17.630767|8.835720|7.144980|8.769544|14.087788|0.082610|0.072401|0.067973|0.087761|0.076623|0.087651|0.107480|0.083735|0.140774|0.136647|0.106882|0.500000| |2.629090|3.077677|3.806011|0.113653|3.322166|4.600736|6.830760|9.296090|7.187968|8.776797|0.175657|17.543818|8.833272|6.627938|9.002309|10.947965|0.075846|0.068247|0.065546|0.088846|0.078160|0.081211|0.101386|0.083572|0.229966|0.205526|0.142687|0.306206|0.500000| |2.670297|3.148447|4.135975|0.115208|4.101514|5.042618|7.659935|9.345817|6.282702|6.672985|0.171275|8.726198|17.553788|4.378727|6.655432|6.934432|0.074548|0.072362|0.065397|0.084892|0.082847|0.096316|0.138472|0.104972|0.220776|0.139847|0.142169|0.172426|0.207687|0.500000| |2.794348|3.144502|4.197883|0.125649|4.309109|4.459612|6.507119|7.597693|4.536794|6.744340|0.210143|8.780402|17.508610|4.511090|6.536796|7.583293|0.080399|0.076709|0.067358|0.083301|0.080238|0.106130|0.151784|0.103669|0.137658|0.110668|0.105764|0.211540|0.172821|0.302298|0.500000| |2.316936|2.609390|3.263750|0.095549|3.210214|3.661465|5.637378|6.412810|4.475534|5.431084|0.143265|8.766634|17.502958|4.015385|5.883752|7.000343|0.066303|0.062785|0.057471|0.071407|0.067813|0.079941|0.104803|0.081273|0.149077|0.112931|0.103025|0.210995|0.212949|0.301171|0.301591|0.500000| 667.488453 -3565.910959 1328.918129 -90.138645 -1659.643022 991.390587 -668.252435 2.001145 BCCFFFFFFFFFFFE4 41E0EC169DFFFFFE 4173DF39177C7A1F 0 0 0