Version2.4 2021-04-30T21:16:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1CCN([C@H](C1)C(=O)N)C(=O)CC2CCC(CC2)[NH3+] C55135135 RHF 6-31G(d) (6D,7F) C1CCN([C@H](C1)C(=O)N)C(=O)CC2CCC(CC2)[NH3+] C01[X(C14H26N3O2)] 129 C1 337 NC(=O)[C@H]1CCCCN1C(=O)CC1CCC(CC1)[NH3+] NC(=O)[C@H]1CCCCN1C(=O)CC1CCC(CC1)[NH3+] NC(=O)[C@H]1CCCCN1C(=O)CC2CCC([NH3+])CC2 InChIKey=SCAQBFLRLGUPSK-HTAVTVPLSA-O InChI=1S/C14H25N3O2/c15-11-6-4-10(5-7-11)9-13(18)17-8-2-1-3-12(17)14(16)19/h10-12H,1-9,15H2,(H2,16,19)/p+1/t10?,11?,12-/m1/s1 InChI=1/C14H25N3O2/c15-11-6-4-10(5-7-11)9-13(18)17-8-2-1-3-12(17)14(16)19/h10-12H,1-9,15H2,(H2,16,19)/p+1/t10?,11?,12-/m1/s1/fC14H26N3O2/h15H,16H2/q+1 C1CCN([C@H](C1)C(=O)N)C(=O)CC2CCC(CC2)[NH3+] C01[X(C14H26N3O2)] 129 C01 337 NC(=O)[C@H]1CCCCN1C(=O)CC1CCC(CC1)[NH3+] [NH3][C@@H]1CC[C@H](CC1)CC(=O)N1CCCC[C@@H]1C(=O)N NC(=O)[C@H]1CCCCN1C(=O)C[C@@H]2CC[C@@H]([NH3])CC2 InChIKey=KTVHIFHWXGLTQX-IJLUTSLNSA-N InChI=1S/C14H26N3O2/c15-11-6-4-10(5-7-11)9-13(18)17-8-2-1-3-12(17)14(16)19/h10-12H,1-9H2,15H3,(H2,16,19)/t10-,11-,12-/m1/s1 InChI=1/C14H26N3O2/c15-11-6-4-10(5-7-11)9-13(18)17-8-2-1-3-12(17)14(16)19/h10-12H,1-9H2,15H3,(H2,16,19)/t10-,11-,12-/m1/s1/f/h16H2 1579.8734612921 -858.211686 1-A 6805.9358 73 264 337 |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| -20.61639 -20.58923 -15.87346 -15.66310 -15.64547 -11.45648 -11.43200 -11.41742 -11.38063 -11.37303 -11.34892 -11.34714 -11.34398 -11.33958 -11.33372 -11.32914 -11.29686 -11.29614 -11.29253 -1.49648 -1.48677 -1.45596 -1.33157 -1.27919 -1.27002 -1.18198 -1.15849 -1.15574 -1.12098 -1.07545 -1.00588 -0.99706 -0.98151 -0.95268 -0.94705 -0.92985 -0.89421 -0.87243 -0.86444 -0.83674 -0.82064 -0.79150 -0.78333 -0.77043 -0.75492 -0.75098 -0.73584 -0.72725 -0.70641 -0.69981 -0.68399 -0.68209 -0.67843 -0.67565 -0.67025 -0.66376 -0.64122 -0.63529 -0.62984 -0.62708 -0.60810 -0.59479 -0.58237 -0.57783 -0.57285 -0.56297 -0.55094 -0.54874 -0.53855 -0.50123 -0.48309 -0.47522 -0.45569 |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|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|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| -0.00108 0.06596 0.07305 0.08701 0.09978 0.12513 0.13444 0.13997 0.15199 0.16399 0.16880 0.17075 0.18089 0.18846 0.19637 0.19834 0.19907 0.21203 0.21460 0.21716 0.22801 0.23365 0.23787 0.24528 0.24851 0.25389 0.26160 0.27408 0.27555 0.27749 0.28231 0.28936 0.29532 0.30081 0.32581 0.33308 0.33760 0.34172 0.35531 0.37498 0.38148 0.38565 0.40907 0.41350 0.46371 0.48921 0.50661 0.54726 0.56798 0.57706 0.58139 0.59671 0.60373 0.63390 0.64925 0.66140 0.67424 0.67719 0.68764 0.70620 0.71444 0.72828 0.73358 0.74518 0.77568 0.78912 0.78957 0.79797 0.81939 0.82378 0.82981 0.83905 0.84531 0.84995 0.85541 0.86836 0.87657 0.88920 0.90017 0.90780 0.91167 0.91514 0.92795 0.93559 0.94273 0.94886 0.95799 0.97275 0.97542 0.98240 0.99176 0.99667 1.00652 1.01111 1.02285 1.02452 1.03238 1.03990 1.04558 1.05479 1.06158 1.06542 1.07127 1.07575 1.08267 1.08733 1.08880 1.09840 1.10868 1.12061 1.12255 1.12764 1.13664 1.14386 1.15740 1.16714 1.17083 1.18477 1.18833 1.21382 1.21624 1.25867 1.26476 1.28428 1.30627 1.31512 1.32645 1.33929 1.35983 1.37729 1.38582 1.41800 1.45187 1.46901 1.48218 1.48808 1.49964 1.51778 1.53362 1.54668 1.57195 1.58542 1.58884 1.61876 1.64475 1.66979 1.68523 1.74929 1.75833 1.78097 1.79572 1.82060 1.83294 1.84639 1.86745 1.87250 1.90172 1.91332 1.92895 1.94491 1.96433 1.97182 1.97802 2.00191 2.00567 2.02551 2.03230 2.04868 2.05629 2.06872 2.07908 2.08520 2.10178 2.12159 2.12892 2.15201 2.15614 2.16726 2.17512 2.17826 2.18997 2.20034 2.20358 2.22083 2.22876 2.24230 2.25268 2.26166 2.27872 2.28051 2.29903 2.30496 2.31621 2.35006 2.36581 2.38691 2.39944 2.42615 2.43013 2.44410 2.45380 2.46695 2.49337 2.50064 2.52106 2.54759 2.55553 2.56431 2.59515 2.60380 2.61842 2.62951 2.64359 2.65646 2.67518 2.68235 2.71516 2.72475 2.73710 2.74472 2.74747 2.77736 2.79022 2.85896 2.86917 2.89940 2.90379 2.92542 2.93239 2.95738 2.96515 2.98374 2.99434 3.01821 3.03320 3.06708 3.08181 3.10031 3.12874 3.20901 3.27168 3.34145 3.36387 3.41869 3.51281 3.99786 4.18882 4.45153 4.46414 4.49531 4.55623 4.57230 4.58491 4.62874 4.66875 4.70781 4.80018 4.85224 4.86536 4.87693 4.90768 4.97520 4.99648 5.06073 12.37047 -19.1818 0.0399 1.0303 19.2095 |XX|YY|ZZ|XY|XZ|YZ| 34.7641 -99.1750 -111.5760 -16.8042 -18.7150 -2.9156 |XX|YY|ZZ|XY|XZ|YZ| 93.4264 -40.5127 -52.9137 -16.8042 -18.7150 -2.9156 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2478.5353 9758.8032 11017.3006 0.99997 -0.00792 0.00020 0.00792 0.99994 -0.00731 -0.00014 0.00731 0.99997 1 0.03495 0.00888 0.00786 0.72815 0.18493 0.16381 26.60 67.24 75.37 111.60 123.12 160.98 184.25 228.58 271.15 293.98 334.18 358.92 369.59 389.99 403.71 469.53 480.96 507.68 547.21 561.03 623.20 628.16 653.29 678.15 706.54 726.92 775.25 823.49 858.65 897.96 957.45 1011.40 1117.60 1181.19 1199.62 1225.69 1244.51 1295.00 1305.38 1343.93 1361.79 1387.90 1406.24 1445.23 1457.10 1469.89 1480.09 1515.58 1535.06 1546.65 1587.47 1600.52 1626.31 1665.28 1677.14 1690.69 1713.70 1732.43 1745.07 1789.65 1807.29 1836.52 1860.51 1885.03 1940.36 1966.46 1981.19 2000.70 2021.97 2027.92 2038.14 2043.76 2075.33 2114.80 2136.04 2137.41 2151.94 2160.41 2166.79 2204.10 2205.30 2212.95 2213.10 2223.33 2240.42 2248.88 2267.82 2295.50 2333.24 2343.68 2344.20 2355.12 2356.17 2363.73 2371.76 2378.12 2395.30 2400.73 2599.05 2627.67 2629.91 2775.67 2822.19 4560.87 4592.57 4593.88 4598.05 4602.54 4603.02 4607.01 4625.12 4629.12 4647.31 4658.23 4664.22 4672.31 4685.07 4691.27 4699.10 4716.79 4719.61 4727.07 4762.36 4770.83 5221.28 5374.22 5377.07 5505.39 5681.07 0.438918 0.456871 0.457815 0.392094 -857.772768 -857.754815 -857.753871 -857.819591 2.204260D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C1CCN([C@H](C1)C(=O)N)C(=O)CC2CCC(CC2)[NH3+] C55135135 RHF 6-31G(d) (6D,10F) C1 268.202502 |X|Y|Z| 72.100055 33.997016 21.244494 37.342862 14 6 7 13 1 |36.858105| |12.496946|36.858105| |7.626148|12.519734|36.858105| |6.557881|7.678359|12.976424|53.358707| |7.465832|6.473988|7.655204|17.743048|36.858105| |6.607151|5.534334|6.675652|12.362213|17.506571|0.500000| |12.494866|7.664675|6.576469|10.481250|12.377550|0.244756|36.858105| |4.960908|4.477930|5.009021|10.544683|12.437615|0.245217|7.762813|36.858105| |4.333619|4.163978|4.538995|9.121957|7.955055|0.163067|6.264875|15.868202|73.516695| |4.109262|3.582309|3.913480|7.225567|7.839854|0.210838|5.890121|14.093018|15.099676|53.358707| |4.473107|5.098793|7.802271|18.946706|7.966628|0.191043|5.129437|6.781902|11.115106|6.840041|36.858105| |3.848473|4.042440|5.490690|11.521121|7.185151|0.190704|4.582939|7.303249|11.323686|8.034922|15.845774|73.516695| |3.645689|4.430806|6.403166|10.428475|5.015837|0.125114|3.868441|4.548580|8.209119|4.950792|12.492750|14.347039|36.858105| |2.925431|3.356576|4.293628|7.057524|3.999239|0.101047|3.193420|4.067029|7.760689|4.614736|7.598289|12.198948|12.422056|36.858105| |2.480008|2.866043|3.510551|5.230331|3.082743|0.079745|2.607014|3.073268|5.813037|3.625265|4.922080|8.013993|7.520061|12.419019|36.858105| |2.121813|2.373842|2.786153|4.186454|2.618455|0.068297|2.257102|2.713023|5.197483|3.299071|3.780754|6.587318|4.884656|7.509384|12.405014|36.858105| |2.120465|2.345843|2.678172|4.111119|2.627418|0.067179|2.298533|2.818333|5.616728|3.404110|3.600926|6.297838|4.366385|6.483676|7.597421|12.493979|36.858105| |2.372844|2.585589|2.969563|4.816548|3.115915|0.078180|2.662905|3.510457|7.283535|4.167127|4.307521|7.760178|4.887587|7.510228|6.435841|7.497583|12.503813|36.858105| |2.903702|3.258483|3.893953|6.624903|3.986834|0.096582|3.288022|4.393587|9.277862|4.866733|6.266692|10.404852|7.520461|12.399927|7.568066|6.444574|7.618831|12.427238|36.858105| |1.831704|1.983977|2.217084|3.364070|2.229717|0.057889|1.982833|2.414956|4.756585|3.012704|2.865311|5.156836|3.275857|4.401117|4.948384|7.668781|12.462046|7.672963|4.955949|53.358707| |1.715249|1.864942|2.072750|3.081585|2.039145|0.053290|1.831705|2.170513|4.220294|2.719808|2.593415|4.618040|2.992480|3.872701|4.595473|7.060279|8.969674|5.639092|4.134631|25.655870|0.500000| |1.793401|1.927223|2.119890|3.224218|2.168351|0.055976|1.952841|2.377624|4.745148|2.974243|2.690588|4.839711|2.995793|3.877138|4.132678|5.641704|8.990999|7.079331|4.609835|25.652027|0.324266|0.500000| |1.793299|1.921898|2.160071|3.302776|2.215358|0.058123|1.951162|2.418500|4.706861|3.065737|2.842015|5.252736|3.179258|4.270912|4.626159|7.018199|9.022310|7.031147|4.632793|25.654400|0.324730|0.325019|0.500000| |17.563611|8.815777|5.525838|6.651426|5.467759|0.137266|8.861366|4.146523|6.718984|4.856815|3.617901|5.675979|3.087025|2.564813|2.224043|1.934480|1.950885|2.164155|2.590207|2.320283|0.044539|0.046684|0.046224|0.500000| |17.507626|8.851713|6.886130|7.889894|6.699743|0.192352|8.820732|4.483188|6.747207|5.370659|4.204254|6.628992|3.422983|2.754002|2.356357|2.022427|1.992115|2.209296|2.662880|2.361986|0.045318|0.046962|0.047539|0.303156|0.500000| |8.792939|17.550927|8.933806|7.624896|4.843730|0.123836|5.533330|3.588535|5.987806|4.098914|4.189584|6.088749|3.874035|2.993023|2.654618|2.209718|2.158780|2.323442|2.856171|2.509290|0.048639|0.049637|0.049569|0.209896|0.213499|0.500000| |8.853184|17.537170|8.885360|9.346278|5.743203|0.130139|6.936134|4.381717|7.727063|4.680815|4.813036|6.789697|4.379112|3.416153|2.933111|2.441830|2.463245|2.722543|3.455620|2.817757|0.053952|0.056276|0.055126|0.213462|0.173568|0.302082|0.500000| |6.864804|8.893696|17.476694|12.350666|6.751270|0.191743|5.712653|4.480121|6.950949|5.084398|6.707384|9.241456|5.517084|3.853010|3.229529|2.597875|2.450609|2.681504|3.390252|2.809230|0.053932|0.054572|0.056445|0.140572|0.203621|0.218394|0.174264|0.500000| |5.543684|8.883555|17.651378|12.424978|5.615961|0.138790|4.934559|4.210399|7.177264|4.573856|7.309638|8.995764|7.535677|4.744973|4.006339|3.058254|2.888135|3.118992|4.142849|3.197485|0.061412|0.061862|0.062936|0.123812|0.140775|0.214488|0.216495|0.303327|0.500000| |8.886372|6.938556|5.769151|9.321088|8.906576|0.174526|17.565990|7.447474|12.559836|7.359873|4.819255|7.581340|3.808065|3.229817|2.643635|2.306650|2.401428|2.808228|3.479971|2.810204|0.052784|0.057016|0.055936|0.215624|0.173650|0.141232|0.206705|0.132318|0.129645|0.500000| |8.801422|5.536402|4.915176|7.650574|8.894770|0.218996|17.562982|7.044331|9.854041|8.538289|4.221282|7.156397|3.261358|2.798868|2.320410|2.052837|2.095887|2.421987|2.890620|2.507016|0.047336|0.050622|0.050706|0.211314|0.212922|0.123276|0.141104|0.127886|0.108312|0.302673|0.500000| |4.022147|3.474329|3.859548|6.858450|7.322634|0.235835|5.424801|9.330422|10.902185|26.079543|4.834081|10.332985|3.503509|3.216486|2.562229|2.322954|2.345017|2.804488|3.245594|2.841522|0.052778|0.056770|0.059365|0.096159|0.112567|0.082545|0.089927|0.106878|0.091422|0.130514|0.163782|0.500000| |3.437092|3.078663|3.325930|5.929262|5.707268|0.151628|4.663927|9.505944|13.798186|26.023442|4.326625|9.120387|3.313156|3.236089|2.572037|2.401440|2.519422|3.122795|3.510314|3.084653|0.056475|0.062705|0.064507|0.085499|0.091310|0.073264|0.083901|0.087907|0.081944|0.126045|0.137373|0.312803|0.500000| |3.399416|4.119370|5.986308|8.518274|4.377892|0.116021|3.460299|3.855294|6.697703|4.410207|8.929826|11.980094|17.524951|8.821949|7.033305|4.587817|3.858456|4.063481|5.486448|4.088839|0.077971|0.075580|0.081908|0.080323|0.091717|0.104583|0.108942|0.157650|0.200981|0.092180|0.082660|0.089450|0.081988|0.500000| |3.824629|4.953951|6.906965|9.984116|4.747564|0.114732|3.929622|4.218255|7.853731|4.536243|8.798293|10.525544|17.595566|8.831489|6.755430|4.504093|4.198690|4.557010|6.936285|4.281384|0.080777|0.081110|0.082698|0.090957|0.096878|0.120448|0.142813|0.152646|0.255895|0.110709|0.090298|0.087994|0.084552|0.302437|0.500000| |2.768834|3.065508|3.901624|6.522366|3.919562|0.102570|3.060820|4.093370|7.551135|4.835284|7.205928|13.877840|8.962419|17.566300|8.899085|6.882563|5.783753|6.896206|8.902191|5.830822|0.103983|0.104115|0.122230|0.067371|0.073813|0.076272|0.084709|0.101365|0.114564|0.084326|0.076130|0.095198|0.095111|0.212047|0.174862|0.500000| |2.398084|2.768950|3.429303|4.937318|2.926404|0.077620|2.474990|2.845683|5.217573|3.418923|4.612591|7.594881|6.865923|8.786290|17.569402|8.898054|5.542241|4.836007|5.496558|5.615249|0.110422|0.096716|0.111073|0.059623|0.064378|0.072468|0.077002|0.090516|0.109241|0.068455|0.061570|0.068412|0.066900|0.211298|0.166124|0.214013|0.500000| |2.510311|2.968138|3.558767|5.106052|2.979394|0.076069|2.594163|2.921711|5.585065|3.409457|4.518554|7.036322|6.881403|8.795742|17.509312|8.837610|6.828070|5.646862|6.807846|6.181865|0.120659|0.109155|0.113013|0.063066|0.065518|0.077045|0.086106|0.089137|0.116323|0.074014|0.063630|0.066545|0.066915|0.175993|0.201987|0.173751|0.303629|0.500000| |2.048413|2.251652|2.653823|4.033980|2.576214|0.068287|2.194534|2.697708|5.086231|3.350647|3.693632|6.746108|4.526885|6.798302|8.843819|17.503796|8.877100|6.775552|5.667156|9.673494|0.178074|0.146030|0.212766|0.051751|0.054806|0.058191|0.063447|0.069970|0.079309|0.061609|0.056030|0.066149|0.068219|0.121211|0.110960|0.204108|0.216508|0.173684|0.500000| |1.943830|2.177472|2.513286|3.664535|2.313897|0.060805|2.035415|2.364732|4.490334|2.905409|3.197146|5.517486|4.058809|5.475370|8.790196|17.528455|8.817009|5.475222|4.840087|9.485258|0.209320|0.144631|0.172124|0.049680|0.051675|0.057155|0.062226|0.065662|0.077045|0.057725|0.051689|0.057189|0.058697|0.110058|0.107867|0.140559|0.213521|0.214748|0.301672|0.500000| |2.114878|2.367188|2.654570|3.987541|2.533359|0.064211|2.266769|2.678512|5.377358|3.204209|3.374399|5.710796|4.127662|5.610247|6.743859|8.822237|17.598304|8.827654|6.767924|12.456041|0.220918|0.221491|0.180140|0.054494|0.054741|0.060836|0.070130|0.066744|0.080473|0.066534|0.057126|0.061113|0.065469|0.101160|0.116755|0.131966|0.139235|0.197915|0.173765|0.214985|0.500000| |2.283393|2.439308|2.819430|4.619516|3.072736|0.078718|2.582570|3.528565|7.123583|4.331695|4.207821|8.100463|4.532400|6.804298|5.665897|6.771026|8.870241|17.503778|8.845665|9.663154|0.145859|0.178150|0.212867|0.057671|0.059844|0.061003|0.070020|0.072208|0.080774|0.074380|0.066208|0.081692|0.091631|0.108092|0.112086|0.204777|0.127025|0.131101|0.199905|0.139121|0.173709|0.500000| |2.298515|2.471682|2.750607|4.435134|2.958938|0.073622|2.601081|3.405811|7.284870|4.068340|3.763081|6.750681|4.062484|5.477130|4.834247|5.475229|8.821979|17.533449|8.808545|9.489597|0.144618|0.209976|0.172495|0.058996|0.058973|0.061644|0.073272|0.068693|0.079213|0.077626|0.066273|0.074926|0.086127|0.094853|0.109492|0.140837|0.106604|0.126627|0.139205|0.123070|0.215149|0.301644|0.500000| |2.973855|3.430646|3.975512|6.446738|3.815227|0.090946|3.299871|4.052835|8.660402|4.437089|5.542274|8.570421|6.881169|8.814178|6.846788|5.686964|6.883483|8.854566|17.500432|6.210622|0.109579|0.121307|0.113435|0.074536|0.074424|0.083729|0.104738|0.093608|0.120745|0.099509|0.079541|0.082057|0.088085|0.141577|0.208593|0.174003|0.139960|0.201772|0.131668|0.127466|0.200070|0.173733|0.214713|0.500000| |3.189953|3.473840|4.125290|7.584964|4.752236|0.111593|3.792049|5.681012|12.940092|6.011278|7.087581|12.375478|6.880973|8.770122|5.496961|4.834046|5.550496|8.898041|17.615995|5.616804|0.096703|0.110673|0.111020|0.078342|0.080524|0.082499|0.102056|0.098987|0.115908|0.112600|0.092407|0.107441|0.120860|0.139848|0.172858|0.213288|0.122895|0.139642|0.126706|0.106620|0.139778|0.215543|0.214194|0.303857|0.500000| 857.261170 -5149.730214 1972.780398 -118.396623 -2438.085269 1579.873575 -858.211694 2.001109 3D11FFFFFFFFFFF6 428C946A751B17FF 4218E2C1B4564924 4185527280000000 406F7FFFFFFFFFFE 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