Version2.4 2021-04-30T16:54:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@](C)(C[NH2+]CC(C)C)C[NH+](C)C[C@@H](COC)O C51284553 RHF 6-31G(d) (6D,7F) CC[C@@](C)(C[NH2+]CC(C)C)C[NH+](C)C[C@@H](COC)O C01[X(C15H36N2O2)] 159 C1 357 COC[C@H](C[NH+](C[C@](C[NH2+]CC(C)C)(CC)C)C)O COC[C@H](C[NH+](C[C@](C[NH2+]CC(C)C)(CC)C)C)O CC[C@@](C)(C[NH2+]CC(C)C)C[NH+](C)C[C@H](O)COC InChIKey=SDCZNHLEZGXMPJ-GJZGRUSLSA-P InChI=1S/C15H34N2O2/c1-7-15(4,11-16-8-13(2)3)12-17(5)9-14(18)10-19-6/h13-14,16,18H,7-12H2,1-6H3/p+2/t14-,15-/m0/s1 InChI=1/C15H34N2O2/c1-7-15(4,11-16-8-13(2)3)12-17(5)9-14(18)10-19-6/h13-14,16,18H,7-12H2,1-6H3/p+2/t14-,15-/m0/s1/fC15H36N2O2/h16-17H/q+2 CC[C@@](C)(C[NH2+]CC(C)C)C[NH+](C)C[C@@H](COC)O C01[X(C15H36N2O2)] 159 C01 357 COC[C@H](C[NH+](C[C@](C[NH2+]CC(C)C)(CC)C)C)O COC[C@H](C[NH](C[C@](C[NH2]CC(C)C)(CC)C)C)O CC[C@@](C)(C[NH2]CC(C)C)C[NH](C)C[C@H](O)COC InChIKey=KEXSPWCPMREIIX-GJZGRUSLSA-N InChI=1S/C15H36N2O2/c1-7-15(4,11-16-8-13(2)3)12-17(5)9-14(18)10-19-6/h13-14,17-18H,7-12,16H2,1-6H3/t14-,15-/m0/s1 InChI=1/C15H36N2O2/c1-7-15(4,11-16-8-13(2)3)12-17(5)9-14(18)10-19-6/h13-14,17-18H,7-12,16H2,1-6H3/t14-,15-/m0/s1 1633.7206500326 -847.0766822 1-A 9303.0706 77 280 357 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.80028 -20.75738 -15.95865 -15.94729 -11.56449 -11.55209 -11.53477 -11.53457 -11.53154 -11.53103 -11.52062 -11.48359 -11.47779 -11.47449 -11.46453 -11.44747 -11.43696 -11.42785 -11.41203 -1.62337 -1.59324 -1.58234 -1.56927 -1.39048 -1.32042 -1.29576 -1.25896 -1.24342 -1.22275 -1.21356 -1.18840 -1.16406 -1.14219 -1.11426 -1.09749 -1.06047 -1.05534 -1.03993 -1.01391 -0.98755 -0.95692 -0.94498 -0.93833 -0.92599 -0.91445 -0.89634 -0.88434 -0.87071 -0.86036 -0.85273 -0.85190 -0.84564 -0.83474 -0.82650 -0.81745 -0.81706 -0.81132 -0.80626 -0.79922 -0.79509 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0.2936 0.0536 0.0063 0.0888 0.8406 0.3847 0.7407 0.8563 0.1253 0.0062 0.0723 0.8561 0.8507 0.8250 0.8352 0.3947 0.0394 0.6761 0.6562 0.8151 0.7160 0.7510 0.8187 0.8170 0.7047 0.8496 0.8413 0.8083 0.1486 0.0494 0.8299 0.3880 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 6 6 6 7 1 1 6 6 6 6 6 7 1 6 6 6 1 6 8 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 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 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 3875.5948 12820.7623 14782.6736 0.99997 0.00737 0.00285 -0.00734 0.99994 -0.00806 -0.00291 0.00803 0.99996 1 0.02235 0.00676 0.00586 0.46567 0.14077 0.12208 21.74 34.40 57.37 67.73 82.30 98.18 121.82 140.68 158.16 173.87 179.53 190.17 202.88 275.14 306.11 318.39 333.60 343.68 346.85 383.15 387.04 417.00 424.42 448.90 485.28 504.40 533.49 563.18 581.72 603.25 612.63 645.48 686.37 717.37 721.99 758.61 768.85 810.26 888.20 946.30 1119.29 1211.46 1219.78 1265.31 1307.67 1344.58 1366.88 1389.04 1406.53 1442.50 1465.59 1469.89 1476.72 1494.72 1511.55 1515.71 1534.60 1552.82 1559.26 1577.51 1585.96 1643.68 1670.21 1695.90 1734.06 1743.22 1784.76 1797.74 1820.01 1845.80 1865.49 1868.10 1877.48 1906.58 1911.07 1925.34 1958.84 1963.66 1986.45 2007.41 2046.93 2067.17 2082.50 2101.97 2126.01 2138.89 2149.89 2183.73 2184.88 2199.95 2209.31 2225.87 2241.45 2251.06 2253.71 2269.96 2277.89 2283.71 2292.01 2294.77 2311.26 2319.06 2322.96 2334.32 2348.61 2348.92 2350.88 2354.70 2358.31 2360.64 2363.77 2368.52 2370.15 2371.05 2373.56 2379.39 2380.52 2386.51 2387.39 2393.38 2400.62 2409.34 2631.08 4578.48 4582.32 4594.03 4612.61 4620.45 4627.25 4627.86 4634.20 4641.83 4676.72 4678.83 4684.32 4695.04 4703.10 4708.65 4714.25 4719.60 4723.08 4724.29 4735.20 4741.56 4749.16 4755.02 4756.99 4762.96 4787.55 4801.17 4817.90 4822.21 4838.92 4842.50 4872.39 5287.82 5294.70 5390.82 5792.80 0.557781 0.581366 0.582310 0.502828 -846.518901 -846.495316 -846.494372 -846.573854 2.665839D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC[C@@](C)(C[NH2+]CC(C)C)C[NH+](C)C[C@@H](COC)O C51284553 RHF 6-31G(d) (6D,10F) C1 276.277679 |X|Y|Z| 82.562140 42.431344 26.193735 45.104692 0 |36.858105| |12.423941|36.858105| |7.190978|12.241930|36.858105| |4.834000|7.597645|12.366306|36.858105| |6.094550|7.417858|12.294592|7.498119|36.858105| |5.328570|6.296905|7.461558|6.161943|12.716240|53.358707| |4.574768|5.802654|6.945736|6.961389|9.186419|25.717342|0.500000| |6.320088|7.136684|6.900698|5.532940|9.202191|25.689321|0.329130|0.500000| |4.046503|4.278391|4.851967|4.259996|7.507712|17.080308|0.255716|0.256013|36.858105| |3.422059|3.580217|3.751767|3.512631|4.903671|10.265480|0.195363|0.198300|12.440573|36.858105| |2.817839|2.847067|2.990023|2.801467|3.797491|6.732748|0.128078|0.130588|7.671579|12.418209|36.858105| |3.019809|3.331041|3.523492|3.585785|4.273008|8.488059|0.197159|0.160284|7.473868|12.425418|7.530451|36.858105| |6.141124|7.645422|12.279747|7.447017|7.584065|6.691053|0.126333|0.128392|3.775743|2.993526|2.534186|2.793569|36.858105| |4.169053|4.883615|7.297466|6.192686|6.062994|5.671873|0.110708|0.104042|3.450583|2.745728|2.392890|2.608717|12.582837|53.358707| |3.891601|4.632376|7.275553|6.658349|6.848149|6.311829|0.124994|0.110581|3.866638|3.006074|2.605883|2.877701|9.119240|25.677607|0.500000| |3.673378|3.878036|5.056327|4.223007|4.824849|4.770911|0.090706|0.089047|3.107851|2.495402|2.251900|2.320614|7.658333|17.301890|0.260252|36.858105| |3.417106|4.070101|5.421397|5.595916|4.360267|4.573885|0.093443|0.085738|2.831063|2.363073|2.078408|2.321347|7.528049|17.150524|0.264245|7.661889|36.858105| |2.773267|3.224236|4.179658|4.552143|3.736189|4.115264|0.085528|0.075861|2.659998|2.245865|2.011736|2.241543|5.000426|10.463109|0.219258|6.105931|12.483115|36.858105| |2.572492|2.881646|3.628749|3.736859|3.380194|3.746618|0.076509|0.069450|2.490077|2.106748|1.921388|2.076482|4.418077|9.106440|0.185401|6.485562|8.797674|17.567046|0.500000| |2.401011|2.792019|3.407051|3.898140|3.019643|3.513146|0.074461|0.065924|2.289413|1.998089|1.799079|2.036788|3.830813|6.758044|0.139055|4.170149|7.497688|12.509177|0.249414|36.858105| |2.121908|2.425834|2.927481|3.319523|2.726634|3.255545|0.069276|0.060694|2.183571|1.924435|1.758462|1.977623|3.169962|5.462695|0.118033|3.571300|5.168915|8.276542|0.206973|13.750219|73.516695| |1.873952|2.124740|2.475808|2.812117|2.307463|2.833152|0.060581|0.053520|1.916519|1.726532|1.588632|1.791443|2.625660|4.271265|0.090602|2.845619|3.898095|5.245208|0.136557|8.055822|23.985537|36.858105| |2.843025|3.358457|4.557917|5.165143|4.334715|4.782037|0.101143|0.085116|3.105489|2.574910|2.288048|2.596894|4.947124|9.932612|0.265638|5.564517|8.184058|13.548297|0.258798|7.911207|12.719816|4.754354|73.516695| |17.580633|8.681633|6.406844|4.368335|5.392767|6.013752|0.106972|0.135417|3.543787|2.979999|2.540435|2.645935|6.685058|6.071064|0.110717|4.094083|3.609496|2.868152|0.074937|2.456824|3.827813|1.893479|5.088068|0.500000| |17.527337|8.650468|6.433223|4.404799|6.655616|8.342486|0.136288|0.210910|4.794512|3.959182|3.240020|3.312927|5.362412|5.317016|0.104866|3.553916|3.139083|2.632936|0.068619|2.265727|3.624862|1.799411|4.906013|0.302110|0.500000| |17.595634|8.871786|5.365575|4.094432|4.647486|6.022975|0.109901|0.148413|3.516577|3.145884|2.622180|2.820566|4.697618|4.667382|0.089487|3.074094|2.955979|2.446095|0.063265|2.173852|3.436622|1.733534|4.421413|0.304297|0.303731|0.500000| |8.881915|17.564927|8.874352|7.068369|5.469144|6.444271|0.128036|0.143202|3.469690|3.010817|2.463551|2.888199|7.119306|6.380277|0.119150|3.703720|4.205307|3.248510|0.079999|2.883788|4.370444|2.172079|5.799333|0.210294|0.172164|0.215799|0.500000| |8.855500|17.524604|8.823483|7.201103|6.656575|9.397445|0.187295|0.238013|4.540673|3.982240|3.053716|3.793317|5.547440|5.489785|0.111092|3.270745|3.500660|2.909504|0.072206|2.584640|4.067857|2.031311|5.507456|0.172340|0.206885|0.217401|0.308681|0.500000| |4.555715|6.970907|8.724604|17.556606|6.723126|9.203882|0.241498|0.171927|4.550548|3.915730|3.016698|4.186938|5.433464|6.307869|0.139717|3.459679|4.265831|3.713135|0.087239|3.325009|5.232255|2.566759|7.568011|0.109668|0.118540|0.111403|0.174873|0.219108|0.500000| |3.954383|5.466267|8.632396|17.564448|6.806680|7.522733|0.174598|0.130814|4.138384|3.379806|2.761551|3.499718|6.625852|9.168548|0.225750|4.478316|6.298432|5.541394|0.121193|4.599075|7.009410|3.228878|12.414118|0.102990|0.103886|0.094133|0.142712|0.144322|0.302274|0.500000| |4.527172|6.975013|8.770776|17.582090|5.463901|6.356544|0.142211|0.123621|3.456964|2.973131|2.435277|3.052263|6.835689|7.746795|0.156363|3.955514|5.817196|4.533619|0.102231|4.090029|5.972648|2.893439|8.428446|0.116791|0.109827|0.110667|0.214443|0.179688|0.306661|0.301140|0.500000| |6.671011|6.660046|8.699429|5.461364|17.635176|12.507007|0.181223|0.222529|7.020520|4.637335|3.773800|3.814447|7.054715|7.595341|0.163909|4.959316|3.956167|3.386076|0.088100|2.741096|4.425081|2.122183|6.712991|0.170902|0.224218|0.136692|0.138550|0.159732|0.137889|0.139881|0.122309|0.500000| |4.579707|5.416971|8.679517|6.907299|17.597742|12.547738|0.221055|0.181626|7.093930|4.628475|3.744773|4.176153|6.722462|8.925849|0.236071|5.213636|4.647372|4.211145|0.105827|3.299041|5.390323|2.514009|9.318791|0.119035|0.135746|0.102578|0.122624|0.138944|0.168692|0.205385|0.140755|0.302143|0.500000| |4.237128|4.157200|4.586235|3.801358|7.062640|12.392009|0.181150|0.220455|17.625083|8.760387|7.052109|5.455304|3.769223|4.645316|0.103796|3.197568|2.749502|2.557667|0.067626|2.184144|3.691118|1.821758|5.188730|0.104883|0.146692|0.101280|0.093528|0.117758|0.108328|0.101882|0.087987|0.218222|0.179497|0.500000| |3.511145|3.799281|4.566954|4.206169|6.947519|12.367352|0.222532|0.181050|17.612630|8.748614|6.834076|6.816174|3.691801|4.860752|0.115241|3.225729|2.936990|2.845074|0.074168|2.428226|4.181544|2.046824|6.098978|0.088363|0.110871|0.084888|0.088274|0.109134|0.122140|0.120252|0.094330|0.173392|0.216696|0.300399|0.500000| |3.705900|3.760287|3.701055|3.391059|4.627085|9.511682|0.175442|0.216314|8.924070|17.495988|8.916803|8.861066|2.945483|3.574119|0.078055|2.392035|2.269390|2.120375|0.055268|1.897937|3.218119|1.633287|4.230641|0.087609|0.121264|0.096864|0.087306|0.119039|0.105391|0.087860|0.081226|0.125132|0.115057|0.212907|0.173510|0.500000| |2.585938|2.653724|2.871738|2.740170|3.649288|6.176315|0.120701|0.114429|6.899906|8.751894|17.551871|6.825807|2.472178|3.263369|0.073503|2.267142|2.091420|2.061947|0.054922|1.842454|3.240602|1.644052|4.223520|0.065811|0.081128|0.066349|0.064486|0.077923|0.081147|0.076916|0.066058|0.099403|0.104552|0.172134|0.201444|0.173443|0.500000| |2.550565|2.573479|2.641263|2.519271|3.206262|5.560990|0.109452|0.111793|5.551052|8.829844|17.600457|6.909299|2.257609|2.898973|0.063773|2.005603|1.884077|1.827407|0.048493|1.658053|2.888355|1.483799|3.655986|0.063942|0.080187|0.067331|0.062858|0.077421|0.075960|0.068653|0.061897|0.088075|0.087191|0.143261|0.139857|0.214692|0.302246|0.500000| |2.881744|2.811265|2.923073|2.656662|3.731299|6.299565|0.114485|0.125067|7.006758|8.729089|17.565390|5.469054|2.530698|3.236365|0.071151|2.282745|2.043693|1.964110|0.052590|1.744926|3.020445|1.531840|3.923437|0.072861|0.093915|0.074368|0.067408|0.082178|0.077806|0.072358|0.064627|0.107897|0.100966|0.212882|0.168973|0.213144|0.300670|0.302518|0.500000| |2.757995|3.066940|3.379414|3.525159|4.115719|7.580372|0.178613|0.134638|6.799686|8.750768|6.770317|17.542104|2.737202|3.592104|0.082318|2.351430|2.362967|2.334604|0.060128|2.121899|3.716878|1.889548|4.905871|0.068552|0.083018|0.070868|0.074891|0.094209|0.112126|0.099541|0.083061|0.101030|0.118273|0.139456|0.202649|0.172851|0.200537|0.167990|0.138732|0.500000| |3.267188|3.760339|3.923521|4.149606|4.547200|9.250097|0.242794|0.179541|6.621655|8.642574|5.447013|17.497866|3.000814|3.745741|0.083941|2.388518|2.472468|2.357164|0.059800|2.155255|3.676609|1.874296|4.840948|0.078208|0.097327|0.085102|0.090543|0.123820|0.142603|0.109540|0.097456|0.108660|0.120071|0.136883|0.164937|0.211290|0.138478|0.141356|0.121662|0.300019|0.500000| |2.686390|2.902253|2.979722|3.037267|3.470869|6.413692|0.143532|0.128057|5.474475|8.830188|6.966824|17.600333|2.430709|3.097908|0.068740|2.052758|2.057926|1.994656|0.051671|1.838664|3.189254|1.646025|4.041710|0.065879|0.081271|0.071283|0.071353|0.091602|0.097378|0.082110|0.074029|0.088575|0.093872|0.122815|0.140107|0.211960|0.171843|0.210182|0.141696|0.302599|0.305068|0.500000| |6.808152|6.892960|8.777756|5.463142|7.102115|6.380660|0.114960|0.125598|3.762593|2.965876|2.554264|2.681086|17.664795|12.392579|0.196963|7.926448|5.745015|4.188570|0.109077|3.273093|4.966739|2.348556|7.350219|0.231379|0.170141|0.139440|0.170773|0.140215|0.122340|0.138071|0.139596|0.218663|0.170098|0.109301|0.100499|0.081942|0.068723|0.062979|0.072356|0.072413|0.078456|0.065281|0.500000| |5.788263|7.257323|8.803797|6.701568|5.523460|5.540029|0.108100|0.110406|3.192966|2.646664|2.259988|2.517086|17.640392|12.371285|0.185203|6.259707|7.618663|4.786500|0.116574|3.879252|5.545217|2.629642|7.856074|0.180238|0.131962|0.130514|0.224696|0.146849|0.139298|0.160628|0.200115|0.144329|0.137788|0.088070|0.086210|0.073339|0.061055|0.056860|0.062534|0.068204|0.075752|0.061873|0.304300|0.500000| |3.060067|3.252682|4.149368|3.730714|4.075323|4.242637|0.082277|0.078644|2.847641|2.323466|2.130507|2.190368|5.574693|12.255836|0.224616|17.681827|7.151259|6.921802|0.235939|4.554279|7.141904|3.121980|10.856013|0.092414|0.083137|0.073025|0.087124|0.078808|0.086799|0.114031|0.097755|0.113707|0.127041|0.080538|0.083914|0.061250|0.060402|0.052940|0.059697|0.062529|0.062178|0.054122|0.152827|0.134675|0.500000| |3.885805|3.929283|5.070899|4.020722|5.351988|5.185483|0.095383|0.096193|3.461697|2.711141|2.463844|2.454329|7.039330|12.271075|0.223693|17.648560|5.583601|4.770412|0.138542|3.468701|5.500821|2.523372|8.481722|0.120215|0.108650|0.088964|0.100205|0.092505|0.094077|0.116360|0.101280|0.164475|0.160827|0.101987|0.099600|0.071986|0.068795|0.060228|0.070358|0.068846|0.069227|0.060025|0.230274|0.151599|0.300559|0.500000| |3.656324|3.743662|4.536739|3.791357|4.127698|4.242660|0.080835|0.081596|2.759136|2.271100|2.058016|2.114496|7.020836|12.290343|0.181313|17.646741|6.888665|5.220467|0.154434|3.856464|5.784899|2.668033|7.975744|0.117694|0.095888|0.086257|0.102540|0.086804|0.087410|0.107472|0.102807|0.119957|0.117245|0.079387|0.077885|0.061446|0.057020|0.051471|0.058230|0.058897|0.060691|0.052566|0.214408|0.179847|0.299038|0.299153|0.500000| |3.258961|3.717789|4.567387|4.486423|3.723439|4.001756|0.080725|0.076785|2.519287|2.135314|1.901089|2.081766|6.519182|12.270410|0.184335|7.348876|17.626232|8.708241|0.214710|6.462101|8.114962|3.616126|10.311811|0.098505|0.082315|0.079502|0.109414|0.088302|0.099445|0.131546|0.133497|0.097828|0.106804|0.069077|0.071675|0.057609|0.052881|0.048204|0.052379|0.058414|0.061257|0.051885|0.150914|0.202534|0.190141|0.145990|0.216648|0.500000| |3.571945|4.506583|5.952026|6.928459|4.422094|4.763844|0.099864|0.090154|2.863301|2.422339|2.096143|2.420529|7.411211|12.356014|0.215718|5.642736|17.677178|8.868173|0.173807|7.073924|8.636028|3.835086|12.643738|0.102065|0.089270|0.086678|0.134366|0.108548|0.140515|0.211015|0.222768|0.107679|0.126651|0.075917|0.081516|0.065020|0.058195|0.053082|0.056720|0.067981|0.072998|0.059576|0.148978|0.227596|0.143415|0.126398|0.146374|0.300682|0.500000| |2.285878|2.607945|3.079584|3.402138|2.713181|3.170474|0.066454|0.060394|2.076870|1.827364|1.656776|1.848415|3.548998|6.062204|0.118472|3.948612|6.674247|8.822602|0.217766|17.513664|16.478698|7.186496|10.123422|0.065819|0.059536|0.058002|0.075892|0.066660|0.081422|0.106205|0.101116|0.069839|0.080583|0.055674|0.060482|0.048665|0.046886|0.042623|0.044940|0.053028|0.054183|0.046741|0.086103|0.102963|0.119504|0.090608|0.106350|0.185529|0.171723|0.500000| |2.480313|2.959586|3.584718|4.353672|3.087111|3.648522|0.078736|0.068767|2.335991|2.057017|1.829356|2.126841|3.869245|6.408002|0.132522|3.764957|6.949276|8.819203|0.174452|17.491556|16.547129|7.117056|12.475449|0.069513|0.064428|0.062752|0.086129|0.076975|0.103378|0.142896|0.131881|0.076430|0.092229|0.061174|0.068295|0.054462|0.051775|0.047015|0.048929|0.061315|0.063410|0.053318|0.089901|0.110964|0.108715|0.089056|0.097548|0.162164|0.216392|0.299647|0.500000| 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