Version2.4 2021-04-27T06:45:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CCCN(C1)c2c(ccc[nH+]2)N C20317253 RHF 6-31G(d) (6D,7F) C[C@@H]1CCCN(C1)c2c(ccc[nH+]2)N C01[X(C11H18N3)] 90 C1 246 C[C@@H]1CCCN(C1)c1[nH+]cccc1N C[C@@H]1CCCN(C1)c1[nH+]cccc1N C[C@@H]1CCCN(C1)c2[nH+]cccc2N InChIKey=MCBVTAPXPAXYFY-SECBINFHSA-O InChI=1S/C11H17N3/c1-9-4-3-7-14(8-9)11-10(12)5-2-6-13-11/h2,5-6,9H,3-4,7-8,12H2,1H3/p+1/t9-/m1/s1 InChI=1/C11H17N3/c1-9-4-3-7-14(8-9)11-10(12)5-2-6-13-11/h2,5-6,9H,3-4,7-8,12H2,1H3/p+1/t9-/m1/s1/fC11H18N3/h13H/q+1 C[C@@H]1CCCN(C1)c2c(ccc[nH+]2)N C01[X(C11H18N3)] 90 C01 246 C[C@@H]1CCCN(C1)c1[nH+]cccc1N C[C@@H]1CCC[N@@](C1)[C]1[NH]C=[CH][CH][C]1N C[C@@H]1CCCN(C1)[C]2NC=C[CH][C]2N InChIKey=DVYOEZCYZOVFSL-SECBINFHSA-N InChI=1S/C11H18N3/c1-9-4-3-7-14(8-9)11-10(12)5-2-6-13-11/h2,5-6,9,13H,3-4,7-8,12H2,1H3/t9-/m1/s1 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192.15007 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| 59.6012 71.5217 108.3911 173.4668 214.4180 238.9885 259.2756 282.5418 318.1905 333.9429 344.2264 379.1744 403.2543 458.1431 473.9911 508.2039 530.9559 557.6520 610.8947 617.7081 673.7561 736.7561 789.4331 819.3798 846.6869 861.2709 907.0957 924.7292 944.8492 971.5700 986.8427 1012.6193 1054.7187 1061.4600 1081.6708 1094.7197 1109.2100 1142.3209 1155.8470 1168.6618 1199.0943 1224.3803 1263.6286 1275.6600 1278.8589 1312.6492 1317.1202 1356.9723 1382.9601 1419.3573 1433.3021 1435.0187 1458.5617 1479.4338 1502.7819 1527.0415 1537.5677 1553.4193 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0.1702 0.2016 0.1623 0.1002 0.1593 0.2563 0.4461 0.2484 0.4456 0.5101 0.5346 1.0442 0.7430 1.2305 0.4721 1.1134 1.2130 0.6342 1.0406 0.7416 1.4569 0.7262 1.4749 0.9003 1.4914 0.9068 1.2613 1.0716 1.1505 0.9888 1.7090 1.5783 1.4962 2.3159 2.7993 1.5545 1.4722 1.6390 1.5352 1.6083 1.7814 1.6478 2.3193 3.1142 1.4532 1.5833 1.6817 2.0265 2.0243 1.9333 2.6172 2.3417 1.9780 2.0275 3.2405 1.7012 1.7455 1.6802 1.6836 1.7451 1.7958 6.1540 3.9071 5.2954 3.4378 6.2315 6.4436 6.4516 6.3674 6.4837 6.4947 6.8489 6.8722 6.9277 6.9452 7.0106 7.1941 7.3993 7.5660 7.7192 8.8372 9.3548 9.7722 1.7664 0.2228 0.2620 1.3661 0.4192 1.0090 2.7373 4.2338 1.3175 1.7130 13.2227 20.1525 3.9342 0.3072 4.3204 27.1752 2.8067 7.2713 2.2111 9.0281 11.8129 231.7249 15.3542 34.8006 134.3712 19.8693 1.7524 3.3397 17.5331 5.3153 17.1544 24.3712 10.7036 17.6207 6.0458 13.8721 4.4092 64.9657 91.2172 45.1883 11.9915 126.2927 84.7601 20.6698 4.9327 26.3179 93.3071 107.3870 85.6767 6.5846 47.7675 9.8853 0.4773 0.6863 32.6350 0.3086 12.9579 50.5440 28.6347 1.7805 16.0837 13.3780 6.5558 4.0877 5.7016 8.7709 10.0056 14.4127 230.8970 240.7365 37.9000 171.9383 26.8599 12.9857 20.2591 13.9882 25.8409 51.4270 9.1846 30.0216 0.9727 91.5667 30.3089 3.1406 2.0785 1.7428 2.3501 47.7131 108.7817 46.0792 3.1097 2.6632 2.9572 1.1559 0.7063 0.2344 0.5499 4.4458 3.7855 1.1522 0.9081 1.3882 0.7957 1.8123 0.5020 2.9255 1.8269 3.1147 3.6621 0.7028 4.9656 8.7803 14.7491 1.4014 1.4992 3.4989 5.1651 10.9342 0.5618 1.5008 3.1380 4.8786 1.1391 3.6259 3.2483 4.9736 2.7037 8.2003 7.8714 3.3114 3.2766 7.0285 17.1003 11.9715 1.8707 1.2105 16.0503 18.2030 3.1303 23.2451 67.4347 10.4707 7.1724 4.8815 5.8110 3.3363 13.9319 50.6431 12.9075 3.1659 0.9792 8.8677 11.2096 5.3892 8.1413 23.1561 11.0515 7.3117 43.4568 45.6392 12.9632 24.0338 44.3616 15.9875 133.1508 101.3545 60.9965 43.7401 14.7203 87.3958 175.8316 23.2738 111.4677 41.4821 87.5176 100.8701 135.8323 101.4965 26.9951 47.9517 0.7184 0.7340 0.7499 0.6451 0.6394 0.5822 0.5205 0.2143 0.4569 0.3067 0.7020 0.5639 0.3728 0.4121 0.2656 0.4117 0.1957 0.1773 0.3503 0.6400 0.1993 0.6193 0.1456 0.7155 0.1047 0.4405 0.3537 0.2745 0.3888 0.5696 0.5229 0.7491 0.7151 0.7142 0.5797 0.3983 0.7233 0.4418 0.7006 0.1252 0.3543 0.1565 0.1449 0.5710 0.6063 0.7407 0.4981 0.4508 0.6513 0.2021 0.1912 0.7488 0.7453 0.3469 0.2739 0.3935 0.6248 0.3386 0.4840 0.6300 0.4723 0.7466 0.7493 0.6775 0.7269 0.7500 0.6761 0.7207 0.2604 0.7463 0.2950 0.7354 0.2188 0.2668 0.2841 0.0656 0.0397 0.3443 0.4361 0.2465 0.4964 0.5442 0.5894 0.3440 0.4157 0.3920 0.1771 0.1198 0.4083 0.6319 0.8361 0.8466 0.8571 0.7843 0.7801 0.7360 0.6846 0.3530 0.6272 0.4694 0.8249 0.7212 0.5432 0.5836 0.4197 0.5833 0.3274 0.3013 0.5188 0.7805 0.3324 0.7649 0.2541 0.8341 0.1895 0.6116 0.5226 0.4308 0.5599 0.7258 0.6867 0.8565 0.8339 0.8333 0.7340 0.5697 0.8394 0.6128 0.8239 0.2226 0.5232 0.2706 0.2531 0.7270 0.7549 0.8510 0.6650 0.6214 0.7889 0.3362 0.3210 0.8564 0.8540 0.5151 0.4300 0.5648 0.7691 0.5059 0.6523 0.7730 0.6416 0.8549 0.8567 0.8077 0.8419 0.8571 0.8068 0.8377 0.4132 0.8547 0.4555 0.8476 0.3590 0.4212 0.4425 0.1231 0.0763 0.5123 0.6073 0.3956 0.6634 0.7049 0.7416 0.5119 0.5872 0.5632 0.3009 0.2139 0.5798 0.7745 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 1 6 6 6 7 6 6 6 6 6 6 7 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 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 1.00783 1310.93542 4145.07469 5021.26450 0.99996 -0.00876 0.00007 0.00876 0.99996 -0.00040 -0.00007 0.00040 1.00000 1 0.06607 0.02090 0.01725 1.37668 0.43539 0.35942 85.75 102.90 155.95 249.58 308.50 343.85 373.04 406.51 457.81 480.47 495.26 545.55 580.19 659.17 681.97 731.19 763.93 802.34 878.94 888.74 969.38 1060.03 1135.82 1178.90 1218.19 1239.18 1305.11 1330.48 1359.43 1397.87 1419.85 1456.93 1517.50 1527.20 1556.28 1575.06 1595.91 1643.54 1663.01 1681.44 1725.23 1761.61 1818.08 1835.39 1839.99 1888.61 1895.04 1952.38 1989.77 2042.14 2062.20 2064.67 2098.55 2128.58 2162.17 2197.07 2212.22 2235.02 2236.67 2261.45 2265.28 2326.58 2341.95 2357.24 2362.83 2366.44 2375.51 2396.79 2487.57 2590.89 2621.35 2651.08 4522.14 4590.50 4596.65 4611.72 4616.22 4627.17 4686.55 4693.52 4700.44 4704.79 4728.55 4808.82 4876.30 4930.00 4963.50 5438.40 5517.58 5588.41 0.308090 0.320154 0.321098 0.270050 -589.878328 -589.866264 -589.865320 -589.916368 1.712158D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@@H]1CCCN(C1)c2c(ccc[nH+]2)N C20317253 RHF 6-31G(d) (6D,10F) C1 192.150073 |X|Y|Z| 47.549271 26.481542 14.267863 26.190796 12 6 7 10 2 |36.858105| |12.460822|36.858105| |8.897348|17.519103|0.500000| |7.501231|12.442148|0.247448|36.858105| |4.894916|7.545037|0.191348|12.467224|36.858105| |4.388516|6.493255|0.160696|7.573205|12.519497|36.858105| |4.995143|7.715831|0.196415|6.588454|7.730312|12.827823|53.358707| |7.584051|12.433434|0.249618|7.575056|6.527174|7.718828|17.668472|36.858105| |3.869034|5.129535|0.137886|4.480512|5.157627|7.837001|19.002283|7.808548|36.858105| |3.113619|3.975425|0.112953|3.672378|4.430112|6.139005|10.630170|5.113038|13.409122|36.858105| |2.633799|3.170841|0.089438|2.932308|3.373816|4.364129|7.084398|3.970169|7.959764|13.872163|36.858105| |2.573615|2.987073|0.082336|2.711717|2.977246|3.791548|6.256300|3.823946|6.849158|7.844156|13.568858|36.858105| |2.946261|3.390654|0.090821|2.989047|3.172425|4.101032|7.162366|4.615006|7.966101|6.857938|8.040291|14.096322|36.858105| |3.665966|4.438814|0.115761|3.791174|4.016213|5.517660|11.070680|6.815121|14.266508|8.091037|7.117711|8.177304|14.052079|53.358707| |4.120646|4.821996|0.119936|4.002280|3.998490|5.300902|10.377826|7.858640|9.524132|5.851051|5.183141|5.916029|9.428501|25.947984|0.500000| |2.993606|3.885623|0.114591|3.774699|4.877793|6.252096|9.191579|4.519593|7.885072|13.780394|7.863526|5.135231|4.579626|7.177491|0.120007|53.358707| |17.539307|8.763020|0.173219|6.780003|4.529038|4.210429|6.262461|6.827570|3.658546|2.927094|2.515548|2.500514|2.898100|4.876279|0.114950|3.775251|0.500000| |17.546827|8.752413|0.212875|5.460099|4.057448|3.845124|6.284452|6.908341|3.786771|3.062723|2.640289|2.622095|3.028006|5.053298|0.116647|3.933118|0.301001|0.500000| |17.576467|8.817002|0.213150|6.854178|4.524314|3.831682|5.614256|5.508599|3.279081|2.755870|2.354685|2.278637|2.545591|4.180995|0.093198|3.709545|0.302092|0.302320|0.500000| |6.942209|8.846111|0.174198|17.500075|8.851241|6.785484|7.803423|6.787254|4.138286|3.362083|2.758817|2.612188|2.919710|4.998924|0.110732|4.563744|0.205745|0.140919|0.172602|0.500000| |6.838282|8.843132|0.215357|17.567239|8.833071|5.513818|6.707457|5.514128|3.643210|3.138094|2.570877|2.378566|2.576727|4.287327|0.091418|4.492950|0.167300|0.140241|0.204606|0.303576|0.500000| |4.060976|5.492773|0.140339|8.806733|17.564135|8.940142|7.641579|4.897482|4.216339|3.800460|3.014494|2.677930|2.811883|4.666327|0.094801|5.752808|0.108677|0.094654|0.108051|0.215621|0.209969|0.500000| |4.491001|6.748720|0.201599|8.831180|17.531595|8.893367|9.416069|5.693844|4.911670|4.510399|3.405658|2.928893|3.039972|5.117963|0.101242|7.283105|0.110596|0.107321|0.119085|0.173565|0.215109|0.302970|0.500000| |4.222184|5.723991|0.133651|6.813331|8.839067|17.498966|12.354718|6.997080|6.667239|5.140541|3.966904|3.635593|4.048341|7.317015|0.151233|6.659581|0.119437|0.102184|0.101627|0.199697|0.139520|0.216093|0.173787|0.500000| |3.550497|4.875769|0.129503|5.508441|8.823367|17.675098|12.339744|5.628453|7.447137|7.011560|4.853595|3.976432|4.055585|6.994317|0.129256|10.803914|0.094554|0.089198|0.088716|0.139296|0.123481|0.212671|0.215848|0.302101|0.500000| |6.945442|8.878902|0.219703|5.526021|4.905733|5.620893|12.442152|17.573199|7.369440|4.985510|4.042971|4.024561|4.986641|9.836332|0.235840|5.791833|0.168365|0.208040|0.142124|0.139295|0.123972|0.107927|0.128242|0.142928|0.126757|0.500000| |7.008503|8.835206|0.174830|6.788579|5.698953|6.896229|12.246550|17.436094|6.583011|4.448276|3.638798|3.649541|4.536071|8.910419|0.234543|5.276277|0.207614|0.173702|0.142000|0.199011|0.139343|0.128068|0.131376|0.206244|0.141943|0.299772|0.500000| |2.336401|2.771938|0.079178|2.613146|3.018971|3.729976|5.706408|3.307673|5.650553|9.009827|17.722638|8.889847|5.708447|6.912674|0.111403|9.758230|0.061906|0.064976|0.059056|0.068203|0.064942|0.076532|0.086211|0.094302|0.117566|0.093111|0.084636|0.500000| |2.266141|2.565249|0.070924|2.353291|2.554815|3.138925|4.971043|3.166000|4.944042|5.609616|8.821960|17.774413|9.034128|7.835129|0.128584|5.662994|0.061489|0.064423|0.056433|0.063413|0.058276|0.064947|0.070119|0.084708|0.091536|0.092714|0.085137|0.213751|0.500000| |2.802274|3.094910|0.082022|2.724950|2.805960|3.494837|5.884299|4.105010|5.750769|4.955662|5.641168|8.853200|17.793972|12.548441|0.230981|4.962874|0.077848|0.081009|0.067368|0.075201|0.065988|0.070000|0.074217|0.098462|0.094343|0.125059|0.116580|0.123845|0.210862|0.500000| |3.332353|4.486958|0.138472|4.320463|5.705103|6.744099|10.121885|4.983217|7.330289|9.452632|5.924232|4.331087|4.098305|6.673699|0.116520|25.949887|0.083665|0.088652|0.084730|0.102187|0.105271|0.130988|0.188719|0.138111|0.220112|0.128809|0.113513|0.149758|0.099392|0.093205|0.500000| |2.620779|3.275106|0.097386|3.192746|3.983754|4.749807|6.820028|3.687475|5.804857|9.448068|7.404037|4.803065|4.070941|5.945971|0.101154|25.982093|0.067661|0.071014|0.067325|0.079686|0.079859|0.099561|0.122503|0.109196|0.161699|0.099041|0.089836|0.221567|0.113341|0.092106|0.320237|0.500000| 589.583990 -3233.893139 1200.192195 -83.325476 -1527.442430 937.256007 -590.186423 2.001022 3D12000000000007 41DB784D92FFFFFC 4170BE5B2B46B469 411EA4FFFFFFFFFE 3BF1B578C0000000 41DEDEF4797FFFFD