Version2.4 2021-04-30T07:08:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](CC(C)C)Nc1ccc(c(c1)C(F)(F)F)C#N C37265296 RHF 6-31G(d) (6D,7F) C[C@H](CC(C)C)Nc1ccc(c(c1)C(F)(F)F)C#N C01[X(C14H17F3N2)] 102 C1 319 N#Cc1ccc(cc1C(F)(F)F)N[C@@H](CC(C)C)C N#Cc1ccc(cc1C(F)(F)F)N[C@@H](CC(C)C)C CC(C)C[C@@H](C)Nc1ccc(C#N)c(c1)C(F)(F)F InChIKey=FOAQWOIESKZBLZ-SNVBAGLBSA-N InChI=1S/C14H17F3N2/c1-9(2)6-10(3)19-12-5-4-11(8-18)13(7-12)14(15,16)17/h4-5,7,9-10,19H,6H2,1-3H3/t10-/m1/s1 InChI=1/C14H17F3N2/c1-9(2)6-10(3)19-12-5-4-11(8-18)13(7-12)14(15,16)17/h4-5,7,9-10,19H,6H2,1-3H3/t10-/m1/s1 C[C@H](CC(C)C)Nc1ccc(c(c1)C(F)(F)F)C#N C01[X(C14H17F3N2)] 102 C01 319 N#Cc1ccc(cc1C(F)(F)F)N[C@@H](CC(C)C)C N#C[C]1[CH][CH][C]([CH][C]1C(F)(F)F)N[C@@H](CC(C)C)C CC(C)C[C@@H](C)N[C]1[CH][CH][C](C#N)[C]([CH]1)C(F)(F)F InChIKey=FOAQWOIESKZBLZ-SNVBAGLBSA-N 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36 6 6 1 6 6 6 6 7 6 6 6 6 6 6 6 9 9 9 6 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 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 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 2564.9194 11184.1337 12066.7021 0.99992 -0.01197 -0.00385 0.01211 0.99922 0.03769 0.00340 -0.03773 0.99928 1 0.03377 0.00774 0.00718 0.70362 0.16137 0.14956 35.95 42.57 54.27 68.77 126.17 147.87 191.28 200.27 215.60 247.98 321.42 356.47 371.29 374.13 395.55 422.21 457.68 491.81 512.43 568.31 604.54 622.27 657.27 692.00 708.47 720.60 770.62 809.63 846.79 895.92 907.78 985.22 1047.97 1073.45 1140.40 1182.78 1197.99 1254.84 1315.99 1344.36 1389.41 1421.18 1430.85 1457.64 1488.43 1506.60 1550.47 1578.10 1641.97 1652.77 1680.68 1786.99 1812.97 1817.44 1850.25 1871.47 1881.69 1911.51 1973.54 1975.53 2001.14 2022.29 2060.16 2066.64 2136.19 2146.10 2161.80 2186.13 2237.65 2244.03 2252.81 2266.87 2269.64 2342.48 2353.06 2356.28 2362.95 2365.79 2374.13 2387.66 2424.45 2453.74 2548.17 2600.42 3742.01 4569.12 4593.72 4603.35 4610.92 4615.43 4638.92 4678.68 4685.59 4689.45 4699.58 4706.57 4718.18 4724.12 4877.09 4898.01 4913.84 5525.24 0.312201 0.330432 0.331376 0.263962 -946.974691 -946.956461 -946.955516 -947.022931 2.261110D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@H](CC(C)C)Nc1ccc(c(c1)C(F)(F)F)C#N C37265296 RHF 6-31G(d) (6D,10F) C1 270.134383 |X|Y|Z| 31.759863 24.007431 75.330128 38.583149 6 6 6 |36.858105| |12.429821|36.858105| |8.903849|17.609501|0.500000| |7.545401|12.426523|0.247744|36.858105| |4.832748|7.286837|0.187075|12.393748|36.858105| |3.790325|4.851082|0.124783|7.592977|12.431658|36.858105| |4.219165|6.060341|0.190135|7.460357|12.436177|7.569229|36.858105| |7.675895|13.081553|0.257039|7.818884|6.296555|4.342738|5.171237|53.358707| |5.924881|7.584937|0.195080|5.087237|4.527454|3.378193|4.171500|18.941650|36.858105| |5.441171|6.350121|0.193626|4.308821|3.879827|2.966097|3.904512|10.651104|13.656708|36.858105| |4.007557|4.352542|0.129757|3.289400|3.074699|2.470062|3.135657|7.044553|7.913939|13.793902|36.858105| |3.400569|3.664817|0.103764|2.919487|2.782355|2.292495|2.761598|6.201290|6.770179|7.879601|13.741461|36.858105| |3.514256|3.867799|0.104089|3.132282|2.996407|2.468625|2.852261|7.099293|7.859093|6.859768|7.962615|13.595209|36.858105| |4.361053|5.069410|0.129469|3.969180|3.723974|2.961862|3.392241|10.861586|13.535985|7.935070|6.927973|7.922336|13.898484|36.858105| |2.837756|3.053327|0.081415|2.621964|2.554739|2.188716|2.413828|5.320549|5.012712|4.442211|5.031698|7.538687|12.603818|7.654093|36.858105| |2.800614|3.030847|0.078705|2.685224|2.632794|2.288945|2.415508|5.341642|4.666838|3.867455|4.018048|5.225760|8.107042|7.119422|14.402998|97.533100| |2.471997|2.696770|0.073591|2.368541|2.373849|2.054911|2.295779|4.549473|4.140103|3.862962|4.474923|6.430713|8.137754|5.616086|14.435135|20.147710|97.533100| |2.640554|2.723920|0.072666|2.345370|2.243626|1.953672|2.126698|4.537977|4.141033|3.865340|4.476347|6.430958|8.138373|5.617777|14.432083|20.148965|20.125647|97.533100| |2.747065|2.884845|0.082212|2.395895|2.312222|1.962378|2.324062|4.612628|4.478707|5.125777|7.832122|13.223939|7.626056|5.090722|6.455155|10.064276|14.369355|14.371168|36.858105| |2.380486|2.469778|0.070507|2.099471|2.038865|1.761249|2.061356|3.837934|3.535771|3.980415|5.526201|7.393733|5.357523|3.928862|5.147990|8.538163|12.290950|12.293523|16.763064|53.358707| |17.569200|8.756501|0.211246|5.480610|3.991958|3.184822|3.672507|9.488771|6.389370|6.401376|4.692577|3.857602|3.861478|4.656878|3.044124|6.577094|5.895900|6.472955|3.081121|3.599118|0.500000| |17.549700|8.778733|0.214320|6.843209|4.516686|3.699206|4.115467|7.588593|4.558773|4.463731|3.459217|2.936805|2.965598|3.524589|2.456059|5.439772|4.915792|5.198974|2.449164|2.941105|0.301388|0.500000| |17.539520|8.785837|0.173738|6.894520|4.497210|3.721129|3.728618|9.334240|5.271833|4.549026|3.539149|3.158607|3.378201|4.218138|2.812331|6.410340|5.450266|5.940134|2.584075|3.069271|0.301611|0.301095|0.500000| |6.953004|8.900440|0.174925|17.478081|8.848857|7.117333|5.471858|9.637791|4.703192|3.847289|3.030306|2.777097|3.055911|3.897169|2.618274|6.180807|5.260586|5.304122|2.295405|2.748599|0.141926|0.169809|0.209146|0.500000| |7.112217|8.933845|0.214283|17.515602|8.851339|6.953852|6.802252|7.714348|4.149577|3.767045|2.959743|2.607511|2.726221|3.314052|2.313867|5.279605|4.749745|4.743200|2.187661|2.642381|0.143346|0.212561|0.176584|0.304664|0.500000| |4.472527|6.701726|0.167705|8.888470|17.535221|8.930490|8.938039|9.638439|5.067521|4.097786|3.263911|3.025985|3.363228|4.299786|2.868746|6.759104|5.990809|5.539244|2.483002|2.955586|0.106581|0.110954|0.118469|0.213031|0.174221|0.500000| |3.691150|4.484611|0.118488|6.843171|8.759274|17.523648|6.842142|5.182623|3.035812|2.752926|2.308999|2.122431|2.244819|2.644030|1.992784|4.638352|4.217841|4.058265|1.836022|2.258244|0.085832|0.104700|0.099769|0.173832|0.205998|0.173613|0.500000| |3.182755|3.999796|0.106640|5.499781|8.769375|17.550326|6.916504|5.132284|3.072088|2.730637|2.324914|2.182066|2.345714|2.763335|2.108821|4.968418|4.527308|4.218405|1.888991|2.321838|0.076810|0.086100|0.086450|0.143931|0.141232|0.214008|0.301705|0.500000| |3.724550|4.554703|0.111803|6.949517|8.744490|17.538869|5.486128|5.755739|3.278051|2.817125|2.366362|2.232814|2.443798|2.948975|2.197340|5.260881|4.598874|4.432283|1.914694|2.341625|0.086725|0.099446|0.106349|0.215672|0.172277|0.212708|0.301515|0.301771|0.500000| |4.156091|5.522466|0.177245|6.822456|8.760085|6.756392|17.515577|5.990130|3.634600|3.530577|2.877011|2.513052|2.550024|2.970033|2.175375|4.869953|4.652737|4.391940|2.148447|2.619482|0.099848|0.119232|0.100972|0.140258|0.203443|0.173706|0.199651|0.166873|0.138652|0.500000| |4.443599|6.609434|0.233510|6.660939|8.721391|5.485712|17.566613|7.930337|4.908390|4.771159|3.725005|3.180095|3.221125|3.826799|2.648549|5.839147|5.676235|5.203615|2.630757|3.139087|0.111262|0.117459|0.105437|0.137438|0.163754|0.215027|0.138932|0.141922|0.122373|0.300985|0.500000| |3.419599|4.586033|0.139123|5.454860|8.793217|7.026210|17.551247|5.774868|3.601943|3.384810|2.834070|2.556020|2.646271|3.076473|2.291049|5.184594|4.994555|4.530390|2.190755|2.671325|0.084981|0.092654|0.086449|0.123112|0.140403|0.212062|0.173172|0.211635|0.142305|0.301767|0.302981|0.500000| |6.575505|9.163296|0.181786|7.387602|6.081638|4.466476|4.617294|26.024124|9.519859|5.807771|4.324373|4.084894|4.937264|7.641631|3.931824|9.397961|7.464607|7.536948|3.128811|3.590750|0.161689|0.136971|0.187875|0.217684|0.147334|0.200476|0.106188|0.107296|0.127468|0.109705|0.135201|0.109178|0.500000| |6.047943|7.002120|0.246049|4.593892|4.041436|3.062825|4.246246|9.569212|8.853785|17.774385|8.995574|5.644567|4.949982|5.627386|3.554158|7.174255|7.175620|7.181140|4.186885|4.674544|0.198705|0.143497|0.130869|0.109378|0.115504|0.112902|0.080619|0.077586|0.079360|0.109943|0.147434|0.099519|0.144077|0.500000| 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