Version2.0 2020-07-30T22:38:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c2cccc(c2[nH]c1C[NH2+][C@@H]3CCCc4c3cnn4c5ccccn5)Cl C12309033 RHF 6-31G(d) (6D,7F) Cc1c2cccc(c2[nH]c1C[NH2+][C@@H]3CCCc4c3cnn4c5ccccn5)Cl C01[X(C22H23Cl1N5)] 147 C1 470 Clc1cccc2c1[nH]c(c2C)C[NH2+][C@@H]1CCCc2c1cnn2c1ccccn1 Clc1cccc2c1[nH]c(c2C)C[NH2+][C@@H]1CCCc2c1cnn2c1ccccn1 Cc1c(C[NH2+][C@@H]2CCCc3n(ncc23)c4ccccn4)[nH]c5c(Cl)cccc15 InChIKey=PTJDIZYHVQRJSX-GOSISDBHSA-O InChI=1S/C22H22ClN5/c1-14-15-6-4-7-17(23)22(15)27-19(14)13-25-18-8-5-9-20-16(18)12-26-28(20)21-10-2-3-11-24-21/h2-4,6-7,10-12,18,25,27H,5,8-9,13H2,1H3/p+1/t18-/m1/s1 InChI=1/C22H22ClN5/c1-14-15-6-4-7-17(23)22(15)27-19(14)13-25-18-8-5-9-20-16(18)12-26-28(20)21-10-2-3-11-24-21/h2-4,6-7,10-12,18,25,27H,5,8-9,13H2,1H3/p+1/t18-/m1/s1/fC22H23ClN5/h25H/q+1 Cc1c2cccc(c2[nH]c1C[NH2+][C@@H]3CCCc4c3cnn4c5ccccn5)Cl C01[X(C22H23Cl1N5)] 147 C01 470 Clc1cccc2c1[nH]c(c2C)C[NH2+][C@@H]1CCCc2c1cnn2c1ccccn1 Cl[C]1[CH][CH][CH][C]2[C]1NC(=[C]2C)C[NH2][C@@H]1CCC[C]2[C]1[CH][N][N@]2[C]1[CH][CH][CH][CH][N]1 CC1=C(C[NH2][C@@H]2CCC[C]3[C]2[CH][N]N3[C]4[CH][CH][CH][CH][N]4)N[C]5[C](Cl)[CH][CH][CH][C]15 InChIKey=OSBRNBJIJPDXIJ-GOSISDBHSA-N InChI=1S/C22H23ClN5/c1-14-15-6-4-7-17(23)22(15)27-19(14)13-25-18-8-5-9-20-16(18)12-26-28(20)21-10-2-3-11-24-21/h2-4,6-7,10-12,18,27H,5,8-9,13,25H2,1H3/t18-/m1/s1 InChI=1/C22H23ClN5/c1-14-15-6-4-7-17(23)22(15)27-19(14)13-25-18-8-5-9-20-16(18)12-26-28(20)21-10-2-3-11-24-21/h2-4,6-7,10-12,18,27H,5,8-9,13,25H2,1H3/t18-/m1/s1 2560.0000025784 -1578.0222115 1-A 17821.9212 103 367 470 |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|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.91742 -15.84251 -15.76053 -15.71974 -15.69933 -15.65853 -11.44930 -11.44676 -11.41404 -11.39961 -11.39694 -11.39055 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1.7101 1.7394 1.7779 1.7833 3.8794 4.6131 11.3821 11.3063 11.4325 11.1620 12.3584 14.7777 4.2366 3.1516 6.4299 6.3033 6.5316 6.7321 6.6807 6.8981 6.9566 6.9596 6.9831 6.8114 7.1070 7.3614 7.3317 7.3514 7.4108 7.4339 7.5054 7.5149 7.5377 7.6644 8.3879 8.9869 9.4155 0.7370 0.1671 0.3896 2.3351 1.8405 0.4769 1.9064 0.7876 3.6825 5.7339 0.5476 5.1034 5.2136 1.3293 5.6962 8.7131 8.6369 0.7348 2.4895 3.8523 2.4223 3.5841 0.9909 7.0033 9.7300 2.7421 3.5470 194.5996 32.0945 2.4283 2.7022 1.2737 2.7260 7.9969 4.6469 4.7886 2.2772 3.7702 5.5568 4.6977 14.0133 5.0198 3.4932 3.3291 14.9756 32.2164 1.3436 29.2286 9.0102 10.7819 68.0025 29.6293 8.9559 6.7370 5.8044 31.3839 11.8719 2.8884 18.5556 167.3353 26.9081 0.4447 12.2594 16.1614 20.0959 14.3563 0.6781 0.3932 0.8082 2.1895 8.2292 9.3449 2.8659 17.0628 8.7252 25.8645 4.6150 9.0775 21.1703 15.0417 8.8114 3.6986 45.7750 10.4142 2.0465 16.2506 7.7976 3.0785 30.9529 7.0108 9.5118 9.8573 13.6731 14.0270 4.7868 3.4631 9.2582 78.6797 3.1348 8.0008 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14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 34.96885 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 1.00783 1.00783 1.00783 5698.4540 29579.1728 30607.1972 0.99993 0.00941 -0.00769 -0.00901 0.99866 0.05092 0.00816 -0.05085 0.99867 1 0.01520 0.00293 0.00283 0.31671 0.06101 0.05896 19.13 21.35 38.20 55.45 66.24 121.24 147.36 163.83 179.81 198.53 212.80 233.30 272.56 305.42 322.85 346.63 397.45 402.87 424.02 468.65 483.95 502.51 515.65 566.42 608.86 624.52 665.35 685.18 696.23 735.80 767.64 815.11 827.33 845.66 868.71 887.43 897.62 920.55 980.48 1030.49 1047.40 1073.03 1076.74 1104.35 1142.25 1169.72 1199.33 1200.21 1235.14 1253.16 1273.85 1288.60 1341.43 1359.11 1394.00 1409.41 1433.43 1450.52 1457.08 1478.93 1495.36 1503.76 1547.76 1566.79 1578.49 1593.18 1600.67 1601.08 1646.66 1654.47 1656.69 1669.65 1673.90 1701.98 1726.98 1732.26 1739.31 1782.21 1799.32 1809.84 1827.03 1827.28 1879.41 1912.74 1917.57 1933.07 1941.77 1959.53 1977.14 2012.22 2037.73 2041.38 2086.87 2109.30 2113.90 2129.04 2151.83 2165.38 2184.34 2199.36 2225.06 2231.13 2252.70 2271.38 2278.02 2299.48 2309.61 2319.63 2332.91 2336.11 2352.84 2357.16 2364.99 2370.54 2387.46 2396.42 2409.81 2537.37 2540.10 2585.02 2604.88 2607.42 2621.63 2627.68 4592.43 4621.42 4636.32 4672.46 4673.41 4705.71 4708.69 4718.23 4721.51 4738.35 4769.57 4828.36 4862.47 4868.49 4879.46 4885.04 4903.90 4904.34 4909.74 4958.01 5278.45 5372.41 5535.78 0.455327 0.477578 0.478522 0.400044 -1577.566884 -1577.544634 -1577.543690 -1577.622168 2.632165D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE Cc1c2cccc(c2[nH]c1C[NH2+][C@@H]3CCCc4c3cnn4c5ccccn5)Cl C12309033 RHF 6-31G(d) (6D,10F) C1 392.164199 |X|Y|Z| 120.148015 37.982762 44.087152 58.596507 26 6 7 21 5 |36.858105| |12.692332|36.858105| |7.283949|13.129074|36.858105| |5.823891|7.284034|13.622860|36.858105| |4.117299|5.017820|7.997164|13.868729|36.858105| |3.565127|4.546499|6.881844|7.872154|13.570211|36.858105| |3.814556|5.269865|7.852660|6.771631|7.903163|13.889625|36.858105| |5.104781|8.342071|13.681745|7.884719|6.931395|8.026419|13.699204|36.858105| |5.111876|8.429123|8.459589|5.336253|4.638463|5.151356|7.603766|13.845785|53.358707| |4.153905|6.034199|6.057453|4.326423|3.987852|4.599601|6.749174|9.209447|25.993352|0.500000| |7.397050|14.110498|8.505058|5.260713|4.179348|4.184360|5.297152|8.542623|18.584401|0.250896|36.858105| |5.848545|7.400788|5.136813|3.759032|3.152014|3.178271|3.858281|5.246297|10.456061|0.191179|12.802740|36.858105| |4.735412|5.575566|4.306297|3.322243|2.865432|2.914504|3.490550|4.479959|8.351692|0.155665|7.779991|12.609611|53.358707| |5.315098|5.982015|4.533916|3.533883|2.988889|2.966013|3.467976|4.462502|7.705065|0.135757|7.369382|9.291131|25.704845|0.500000| |4.157872|5.151196|4.317165|3.331216|2.951285|3.094452|3.808630|4.809288|9.280194|0.178593|7.259683|9.184345|25.655434|0.331618|0.500000| |3.672061|3.953455|3.217697|2.636259|2.332137|2.368683|2.750739|3.315462|5.723521|0.113823|4.930065|7.341108|17.030826|0.254301|0.254315|36.858105| |3.866589|3.923364|3.111435|2.579472|2.253849|2.246529|2.561320|3.091849|5.178197|0.101462|4.672062|6.985058|12.489774|0.220452|0.181445|17.571577|0.500000| |3.071041|3.383501|2.873562|2.379243|2.156602|2.237716|2.621019|3.071402|5.339323|0.113756|4.278693|6.099584|10.375165|0.157195|0.197355|12.410562|0.243630|36.858105| |2.512702|2.680882|2.345778|2.008184|1.847941|1.911709|2.187543|2.478771|4.086204|0.086653|3.194378|4.124088|6.752354|0.116021|0.133041|7.526281|0.177436|12.429472|36.858105| |2.321758|2.482218|2.222906|1.927438|1.792653|1.861691|2.116659|2.358265|3.806846|0.079879|2.897605|3.531307|6.075549|0.110018|0.126573|6.233724|0.141859|7.486205|12.422821|36.858105| |2.578316|2.735971|2.424212|2.095330|1.928004|1.981874|2.245881|2.534845|4.074523|0.082825|3.160408|3.829087|7.186163|0.136799|0.147989|7.541131|0.164480|6.724257|7.733557|12.698507|36.858105| |3.150358|3.334179|2.846934|2.408949|2.167394|2.202119|2.512335|2.928724|4.803161|0.094889|3.903402|4.946077|10.595931|0.205764|0.199511|12.753539|0.246014|7.624933|6.775506|7.489192|13.907785|36.858105| |3.142769|3.233357|2.801874|2.423883|2.176666|2.178642|2.433638|2.809751|4.407653|0.084660|3.575561|4.171008|8.280973|0.191163|0.159162|7.175672|0.174016|4.900808|4.561077|5.194973|8.632722|13.439101|36.858105| |2.608026|2.685966|2.410749|2.135213|1.958156|1.973845|2.180175|2.443194|3.746233|0.073217|2.928305|3.301811|6.044969|0.132512|0.122877|5.160414|0.127589|4.085554|4.138468|5.166874|8.550553|8.536355|14.755059|53.358707| |2.379621|2.489535|2.248750|1.984104|1.838901|1.879624|2.094560|2.326194|3.618000|0.072565|2.777852|3.196102|5.768420|0.117646|0.119999|5.269979|0.125698|4.581993|5.071219|7.412217|14.137296|8.765339|9.040898|19.327548|53.358707| |2.026172|2.114247|1.952208|1.753509|1.649755|1.693158|1.866015|2.026622|3.088643|0.062563|2.324843|2.602528|4.426460|0.089918|0.093268|3.838492|0.095093|3.603479|4.129797|5.974905|7.620348|5.336888|5.525826|10.892936|18.250099|36.858105| |1.887984|1.940830|1.806803|1.648825|1.555813|1.583252|1.718697|1.851746|2.763722|0.055462|2.085899|2.285553|3.787541|0.078905|0.078862|3.163432|0.081238|2.915057|3.233005|4.208250|5.143663|4.180943|4.704412|9.299219|10.668114|13.729320|36.858105| |1.664204|1.712370|1.613853|1.487338|1.417661|1.447648|1.561298|1.659725|2.452609|0.049580|1.830938|1.982775|3.192623|0.065894|0.066817|2.619295|0.067883|2.495875|2.782425|3.524347|3.931910|3.264088|3.517688|6.239108|7.067652|8.078140|13.803673|36.858105| |1.578622|1.639676|1.552770|1.428035|1.369541|1.410482|1.527978|1.614054|2.394942|0.048996|1.769019|1.919730|3.058835|0.061960|0.064627|2.515468|0.064657|2.487562|2.829094|3.632563|3.770642|3.053941|3.121252|5.259012|6.302226|7.070517|7.961339|13.728746|36.858105| |1.671556|1.755124|1.654742|1.505204|1.441486|1.495180|1.638434|1.738052|2.616456|0.054035|1.924060|2.115485|3.403967|0.067675|0.072613|2.851237|0.071855|2.901307|3.399257|4.637074|4.556404|3.480264|3.386588|5.613431|7.336726|8.438826|7.017006|8.039933|13.816180|36.858105| |1.887183|1.991535|1.854930|1.665545|1.581078|1.639733|1.815492|1.952413|2.986930|0.061575|2.211994|2.476330|4.113755|0.081201|0.088041|3.554004|0.087330|3.587320|4.284438|6.517843|6.657873|4.583388|4.330918|7.378618|11.217705|14.560290|7.986393|6.914008|8.007921|14.372540|53.358707| |2.959198|3.836880|4.741565|4.185894|4.730029|6.996856|10.960916|7.025407|8.188678|0.180064|4.206330|3.412422|4.354446|0.085308|0.100196|2.621123|0.066537|2.609228|2.207623|2.155719|2.232875|2.421734|2.301576|2.865676|2.823254|1.875682|1.712485|1.571541|1.560957|1.689373|2.533622|448.794386| |17.552980|8.886119|6.483814|5.760158|4.099494|3.466316|3.593857|4.602964|6.049444|0.101258|5.834439|4.808100|5.898349|0.141721|0.107823|3.436226|0.099696|2.832006|2.370635|2.242398|2.534239|3.089886|3.214096|3.649019|3.257451|2.043160|1.928229|1.695452|1.593207|1.671622|2.561484|22.442166|0.500000| |17.574673|8.809500|5.423544|4.406475|3.364909|3.033979|3.297426|4.295163|6.306464|0.108839|6.878916|6.532547|7.080255|0.161321|0.119896|4.156455|0.127751|3.388182|2.752040|2.494165|2.774633|3.452571|3.391842|3.762150|3.438524|2.126853|1.971489|1.726959|1.635524|1.737083|2.686214|21.609845|0.301650|0.500000| |17.566381|8.920176|6.532042|5.836496|4.140152|3.489708|3.607166|4.607986|6.006072|0.103345|5.818684|4.730172|5.198031|0.114223|0.095537|3.109845|0.091212|2.705916|2.257681|2.080109|2.266040|2.694352|2.672875|3.095296|2.860716|1.820173|1.706491|1.521267|1.450122|1.530419|2.327583|22.484903|0.302578|0.302789|0.500000| |6.178682|6.459829|8.825678|17.727446|8.940930|5.611262|4.899982|5.609565|5.879645|0.100025|4.562537|3.451378|4.186587|0.092223|0.083748|2.497667|0.069135|2.233355|1.907260|1.829466|1.995847|2.296690|2.339809|2.809420|2.590882|1.685988|1.599060|1.443206|1.378573|1.443709|2.167462|27.184521|0.180197|0.127040|0.183627|0.500000| |3.558799|4.039188|5.664947|8.961788|17.739763|8.909295|5.653166|4.984399|5.005438|0.090558|3.413213|2.697359|3.386652|0.072269|0.070732|2.076783|0.056146|1.927428|1.677744|1.635183|1.754417|1.953064|1.977350|2.448980|2.298650|1.529758|1.455342|1.334412|1.288012|1.346928|1.995675|31.461538|0.100594|0.082394|0.101628|0.215356|0.500000| |2.972286|3.620912|4.959008|5.627067|8.855527|17.747146|8.998089|5.687436|5.632464|0.107644|3.422380|2.729434|3.467313|0.071606|0.075379|2.124286|0.055940|2.032970|1.764646|1.730618|1.828095|1.999525|1.981271|2.479551|2.376408|1.592366|1.495861|1.379488|1.349650|1.426580|2.111433|53.340357|0.081007|0.071980|0.081522|0.123843|0.215496|0.500000| |4.564524|5.643718|4.393019|3.330448|2.899186|3.002717|3.682303|4.768176|9.565736|0.203643|8.879080|17.637532|12.365301|0.181550|0.219979|6.786963|0.173776|6.910524|4.465083|3.658478|3.741092|4.562329|3.707233|4.144364|4.166307|2.535522|2.203862|1.933441|1.900469|2.117802|3.363516|27.623717|0.106525|0.138181|0.110021|0.084429|0.069476|0.072847|0.500000| |6.447743|6.829189|4.598116|3.527752|2.920630|2.858054|3.324521|4.360988|7.660887|0.141254|8.893910|17.662685|12.365485|0.221504|0.180496|6.834913|0.213418|5.493461|3.935823|3.315579|3.597918|4.651136|4.018750|4.322079|4.138724|2.486668|2.212180|1.920224|1.847473|2.017293|3.193416|23.415151|0.142562|0.230335|0.144861|0.093467|0.070709|0.068792|0.301653|0.500000| |2.982302|3.417319|2.990043|2.458233|2.259302|2.393793|2.860506|3.321018|5.910943|0.130941|4.429318|5.932380|10.034267|0.150696|0.225089|8.846364|0.174667|17.496055|8.873901|6.933284|6.173275|6.596880|4.534003|5.300991|5.975044|3.541624|2.852721|2.469492|2.492012|2.934745|4.917939|23.555696|0.076578|0.088580|0.073205|0.063079|0.055731|0.060529|0.193853|0.137385|0.500000| |3.146402|3.442810|2.888987|2.387085|2.153665|2.225398|2.601712|3.064845|5.331628|0.115018|4.369823|6.433751|9.009466|0.139602|0.164319|8.798818|0.221218|17.579897|8.832833|5.479943|4.925997|5.570484|4.006334|4.603677|4.996195|3.011467|2.519953|2.199946|2.196734|2.519187|4.096293|20.655682|0.078728|0.097665|0.078170|0.062417|0.053470|0.056064|0.223837|0.168172|0.302171|0.500000| |2.293872|2.460007|2.188223|1.887312|1.754827|1.828447|2.090048|2.333870|3.816001|0.082558|2.918192|3.661067|5.608718|0.097241|0.113239|5.506762|0.136050|8.885528|17.583998|8.839833|5.604233|4.939512|3.642065|4.630138|5.579466|3.576794|2.867162|2.550946|2.655764|3.202810|5.268436|17.228123|0.059827|0.069070|0.058140|0.049682|0.044400|0.047222|0.113854|0.096790|0.212665|0.217960|0.500000| |2.486119|2.576466|2.231776|1.928253|1.762955|1.800117|2.032441|2.307261|3.737139|0.077902|2.995979|3.863622|6.148282|0.109723|0.115644|6.919844|0.188191|8.848407|17.537650|8.827825|6.764309|6.280183|4.458217|5.489182|6.507927|3.925269|3.172944|2.727261|2.729272|3.192777|5.356319|16.197061|0.065333|0.076861|0.062316|0.051467|0.044719|0.046151|0.113079|0.107648|0.173898|0.211274|0.303773|0.500000| |2.220530|2.419558|2.210447|1.918873|1.806455|1.901753|2.176932|2.391587|3.860489|0.082394|2.841553|3.366913|5.687551|0.102456|0.124964|5.269801|0.118677|6.543491|8.764295|17.571472|8.948184|6.038579|4.508091|6.222002|8.603519|5.581698|3.968788|3.438743|3.670267|4.847936|9.109966|18.222301|0.059549|0.065174|0.055526|0.050155|0.045717|0.049387|0.098441|0.085611|0.196397|0.137740|0.217557|0.173404|0.500000| |2.087209|2.195182|1.982089|1.745045|1.630899|1.685439|1.890593|2.082018|3.288455|0.068729|2.504458|2.983700|4.926215|0.092094|0.101111|4.817009|0.118462|5.486114|8.808532|17.637493|8.928065|5.734563|4.472088|6.414123|9.232031|6.291462|4.457620|3.825412|4.041948|5.288180|9.970682|15.450451|0.056360|0.062230|0.052500|0.046357|0.041675|0.043820|0.085381|0.079605|0.140237|0.123241|0.206987|0.218728|0.305613|0.500000| |3.524411|3.524390|3.017233|2.623361|2.318946|2.278818|2.516002|2.935626|4.508731|0.084312|3.751414|4.225635|8.067600|0.208417|0.149830|6.128871|0.161136|4.202595|3.784900|4.062915|5.842960|8.429386|17.750814|12.686469|8.301741|4.342720|3.978795|3.092802|2.731560|2.885544|4.789685|18.580408|0.103190|0.105580|0.081824|0.071163|0.058550|0.057139|0.100477|0.115592|0.108814|0.100367|0.086818|0.104590|0.100941|0.099802|0.500000| |1.966894|1.997590|1.852291|1.697423|1.592263|1.605261|1.731697|1.874794|2.778234|0.055114|2.120025|2.309373|3.831945|0.081689|0.078723|3.159347|0.082508|2.811916|3.031650|3.770357|4.779675|4.188078|5.085333|10.405810|9.732325|8.884178|17.803196|8.861203|5.639791|5.034528|7.762697|13.653841|0.056402|0.057111|0.049213|0.046022|0.041453|0.041995|0.060946|0.062640|0.075666|0.068101|0.074083|0.083997|0.097183|0.107932|0.123383|0.500000| |1.574264|1.607766|1.522371|1.415825|1.352435|1.374443|1.469540|1.555213|2.273883|0.045782|1.699793|1.822216|2.894252|0.060248|0.060239|2.337844|0.061423|2.213529|2.428296|2.961301|3.289846|2.849571|3.119252|5.374272|5.696192|5.700359|8.946749|17.729198|8.887655|5.681419|6.770426|11.817670|0.044794|0.045236|0.040162|0.038350|0.035557|0.036490|0.049167|0.049312|0.060714|0.054965|0.062287|0.066788|0.080134|0.088265|0.078556|0.213024|0.500000| 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