Version2.4 2021-05-06T18:11:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 17-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1cc2c(cc1OCC)c3c(c4c2CCCC4)CC3=O C32299264 RHF 6-31G(d) (6D,7F) CCOc1cc2c(cc1OCC)c3c(c4c2CCCC4)CC3=O C01[X(C20H22O3)] 129 C1 389 CCOc1cc2c(cc1OCC)c1C(=O)Cc1c1c2CCCC1 CCOc1cc2c(cc1OCC)c1C(=O)Cc1c1c2CCCC1 CCOc1cc2c3CCCCc3c4CC(=O)c4c2cc1OCC InChIKey=DNHPTMSCYDZIAU-UHFFFAOYSA-N InChI=1S/C20H22O3/c1-3-22-18-10-14-12-7-5-6-8-13(12)15-9-17(21)20(15)16(14)11-19(18)23-4-2/h10-11H,3-9H2,1-2H3 InChI=1/C20H22O3/c1-3-22-18-10-14-12-7-5-6-8-13(12)15-9-17(21)20(15)16(14)11-19(18)23-4-2/h10-11H,3-9H2,1-2H3 CCOc1cc2c(cc1OCC)c3c(c4c2CCCC4)CC3=O C01[X(C20H22O3)] 129 C01 389 CCOc1cc2c(cc1OCC)c1C(=O)Cc1c1c2CCCC1 CCO[C]1[CH][C]2[C]3=[C]([C]4[C]([C]2[CH][C]1OCC)C(=O)C4)CCCC3 CCO[C]1[CH][C]2[C]([CH][C]1OCC)C3=C(CCCC3)[C]4CC(=O)[C]24 InChIKey=DNHPTMSCYDZIAU-UHFFFAOYSA-N InChI=1S/C20H22O3/c1-3-22-18-10-14-12-7-5-6-8-13(12)15-9-17(21)20(15)16(14)11-19(18)23-4-2/h10-11H,3-9H2,1-2H3 InChI=1/C20H22O3/c1-3-22-18-10-14-12-7-5-6-8-13(12)15-9-17(21)20(15)16(14)11-19(18)23-4-2/h10-11H,3-9H2,1-2H3 1889.5882024896 -994.7417586 1-A 8905.6767 83 306 389 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.58634 -20.58592 -20.54771 -11.32846 -11.30178 -11.30003 -11.28645 -11.28196 -11.25451 -11.24539 -11.24383 -11.24335 -11.24014 -11.23903 -11.23330 -11.23090 -11.22972 -11.22630 -11.22611 -11.22478 -11.22210 -11.21922 -11.21576 -1.43133 -1.40654 -1.39180 -1.20073 -1.14514 -1.12951 -1.07037 -1.04697 -1.03392 -1.02522 -1.01076 -0.97977 -0.92456 -0.89225 -0.87690 -0.86231 -0.85085 -0.80902 -0.79814 -0.78733 -0.74529 -0.72108 -0.70303 -0.68399 -0.68064 -0.67438 -0.66800 -0.64558 -0.63494 -0.62533 -0.62030 -0.61292 -0.60062 -0.59751 -0.58213 -0.57655 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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 5344.4377 9990.5154 15198.2018 0.99977 -0.02149 0.00011 0.02149 0.99977 0.00012 -0.00011 -0.00012 1.00000 1 0.01621 0.00867 0.00570 0.33769 0.18065 0.11875 42.82 64.49 108.12 128.30 142.14 146.23 149.07 171.57 175.56 199.37 224.05 262.37 312.09 354.98 388.52 399.83 404.91 423.80 446.50 474.14 525.01 552.76 557.01 645.77 661.06 702.56 725.19 752.21 776.77 829.52 863.70 892.77 932.33 985.64 1007.30 1027.92 1069.94 1129.26 1165.49 1192.48 1252.44 1298.14 1299.53 1322.18 1337.56 1354.64 1392.93 1408.86 1427.86 1450.15 1455.28 1473.66 1514.40 1517.60 1590.11 1607.30 1661.93 1680.50 1690.30 1722.07 1731.70 1748.87 1769.21 1796.10 1806.32 1820.36 1838.41 1870.24 1872.12 1905.20 1940.90 1958.10 2003.31 2008.78 2024.52 2054.69 2060.93 2062.65 2067.66 2129.16 2168.40 2177.55 2192.31 2205.93 2219.36 2221.44 2224.43 2269.92 2280.08 2284.31 2329.65 2343.02 2343.72 2344.07 2352.54 2359.77 2365.60 2367.23 2379.34 2383.26 2411.86 2416.30 2436.67 2547.08 2604.62 2637.60 2953.98 4577.62 4581.43 4596.75 4600.36 4600.78 4614.92 4628.53 4629.81 4638.76 4644.54 4655.66 4661.43 4664.62 4673.18 4673.43 4704.29 4722.95 4723.95 4744.17 4745.70 4910.82 4958.83 0.406480 0.426299 0.427243 0.357579 -994.335278 -994.315460 -994.314515 -994.384179 2.336542D-04 MUNgauss RevisionA2.1 retrievium 06-May-2021 DUDE CCOc1cc2c(cc1OCC)c3c(c4c2CCCC4)CC3=O C32299264 RHF 6-31G(d) (6D,10F) C1 310.156895 |X|Y|Z| 55.308623 75.390761 12.761354 37.612821 16 6 16 |36.858105| |12.573199|36.858105| |8.090253|13.570803|73.516695| |5.240432|8.000617|25.213062|36.858105| |4.413793|6.722840|14.118581|14.022449|36.858105| |3.320399|4.470267|9.161533|7.824828|13.339074|36.858105| |2.977204|3.780768|8.219709|6.849852|7.889421|13.561408|36.858105| |3.207774|3.980192|9.448324|7.902768|6.839710|7.750966|13.441861|36.858105| |4.082445|5.216298|14.489895|13.275231|7.862071|6.722440|7.905336|14.033525|36.858105| |4.170036|4.811642|13.231876|8.138920|5.301541|4.570878|5.186285|7.945241|14.233239|73.516695| |3.245531|3.554572|8.544393|5.213484|3.974514|3.747687|4.488313|6.735876|8.022587|24.063440|36.858105| |3.171430|3.242270|7.394223|4.075020|3.201709|2.955644|3.331435|4.419194|5.248337|14.369719|12.576371|36.858105| |2.444039|2.972828|6.125773|4.548599|5.180746|8.020526|13.518724|7.643809|5.122666|6.931023|3.670173|2.841636|36.858105| |2.247484|2.717831|5.338065|3.798445|4.560797|6.929436|7.834613|5.094318|3.935091|5.560426|2.926408|2.375922|14.037206|36.858105| |2.369121|2.917269|5.517557|3.888600|5.050045|7.728158|6.579555|4.417456|3.713376|5.243551|2.668770|2.214764|7.834827|13.538080|36.858105| |2.841580|3.670954|6.895925|5.067248|7.580697|13.167523|7.668785|5.030828|4.450440|6.032329|2.928668|2.415491|6.919971|8.072479|13.830086|36.858105| |2.937300|3.800753|6.570147|4.442944|6.501798|7.467324|4.942730|3.804104|3.670512|5.241238|2.527702|2.162802|4.457695|5.047633|7.588588|12.523060|36.858105| |2.420306|2.960365|5.087479|3.288784|4.293796|4.906486|3.784748|3.019628|2.872469|4.273075|2.129777|1.857173|3.725053|4.479149|6.676245|7.444432|12.453998|36.858105| |2.125952|2.544391|4.491970|2.916990|3.661735|4.395010|3.648291|2.887045|2.661727|3.990663|2.034859|1.770958|3.854157|4.979401|7.532166|6.564069|7.566352|12.502877|36.858105| |2.071663|2.479674|4.538946|3.030213|3.762058|4.907473|4.320554|3.269703|2.875710|4.255690|2.201661|1.883227|5.007720|7.511201|12.573880|7.465881|6.396145|7.656059|12.488759|36.858105| |1.936104|2.266181|4.443186|3.033835|3.405112|4.554884|5.402721|4.161106|3.258515|4.856802|2.676654|2.208660|8.925549|12.490234|6.881627|4.911819|3.630046|3.444455|3.931285|5.627432|36.858105| |2.086871|2.444636|4.972007|3.467278|3.715825|4.940082|6.911747|5.566043|3.994592|5.892256|3.335774|2.645918|12.852599|9.307094|5.537685|4.631034|3.387563|3.038091|3.253806|4.223622|12.244007|36.858105| |1.972778|2.263922|4.636423|3.149267|3.222222|3.993991|5.445119|5.091066|3.746398|5.796929|3.453687|2.749559|7.673878|5.896423|4.123654|3.652183|2.828173|2.560129|2.707911|3.353325|7.543645|16.086244|73.516695| |17.580652|8.866197|12.965586|4.887531|4.034454|3.122558|2.871150|3.149049|4.011734|7.568139|3.350847|3.353074|2.372550|2.168039|2.256517|2.666421|2.708759|2.249880|2.018075|1.975818|1.886892|2.047456|3.470397|0.500000| |17.580696|8.866159|12.965047|4.889612|4.035807|3.123233|2.870451|3.148861|4.013386|7.574871|3.352630|3.356248|2.370592|2.165286|2.253896|2.666695|2.712466|2.268240|1.998899|1.972395|1.883866|2.044813|3.466002|0.301073|0.500000| |17.551250|8.874118|10.257400|4.243517|3.851495|2.990170|2.651393|2.776082|3.378437|6.012604|2.741462|2.689426|2.227084|2.089338|2.230494|2.655877|2.830748|2.377605|2.075058|1.988950|1.807917|1.916922|3.213801|0.300307|0.300302|0.500000| |8.843866|17.536484|16.543602|7.104573|6.800193|4.576181|3.754675|3.806515|4.752781|7.562772|3.248614|2.942914|2.986747|2.778750|3.039179|3.865813|4.127418|3.163950|2.723144|2.599443|2.299396|2.445254|3.990858|0.212095|0.173381|0.212486|0.500000| |8.843212|17.536064|16.544203|7.111770|6.807368|4.578626|3.753348|3.806432|4.755896|7.569950|3.250392|2.945164|2.982991|2.773076|3.032905|3.866837|4.140714|3.215721|2.676616|2.591736|2.294007|2.440855|3.984330|0.173374|0.212086|0.212461|0.300963|0.500000| |4.735955|7.574907|12.762879|9.093235|17.825500|8.805886|5.624860|4.943329|5.622328|7.636390|3.330284|2.815198|4.201764|3.967200|4.642099|6.970351|7.478168|4.723269|3.804122|3.679681|3.027699|3.169107|4.927526|0.116299|0.116247|0.119183|0.230845|0.230458|0.500000| |2.805806|3.318696|7.594449|5.604017|4.939428|5.588482|8.900605|17.770946|8.967097|12.532039|7.439771|4.684115|7.027245|4.687676|3.877622|4.120609|3.203038|2.657386|2.600976|2.978795|4.179084|6.022047|10.784268|0.077554|0.077538|0.068183|0.088267|0.088248|0.107438|0.500000| |2.949706|3.253298|7.572341|4.760795|3.805762|3.725112|4.594870|6.825586|7.133960|16.537197|17.549573|8.840718|3.861304|3.043934|2.725633|2.939403|2.504962|2.119575|2.061787|2.245550|2.824098|3.587051|6.725381|0.085678|0.082431|0.070355|0.085528|0.082300|0.088584|0.227153|0.500000| |2.947020|3.251041|7.564349|4.760107|3.807109|3.728252|4.596118|6.827842|7.136141|16.537265|17.549437|8.840534|3.857295|3.039267|2.723072|2.941510|2.508876|2.135828|2.042425|2.242037|2.816928|3.577442|6.702650|0.082323|0.085611|0.070304|0.082233|0.085515|0.088561|0.227016|0.301122|0.500000| |3.350886|3.345032|7.541281|4.001665|3.141624|2.850481|3.133197|4.038255|4.893027|12.953792|8.864782|17.578916|2.668267|2.262310|2.136676|2.346267|2.130460|1.834507|1.729235|1.827972|2.091666|2.466111|4.505401|0.096681|0.102224|0.078552|0.082163|0.085489|0.077792|0.115101|0.173340|0.212005|0.500000| |3.354941|3.347596|7.549489|4.002200|3.140943|2.849129|3.132850|4.037857|4.892469|12.954316|8.864863|17.578971|2.669620|2.264255|2.137938|2.345233|2.128094|1.824198|1.740963|1.829895|2.094610|2.469266|4.512294|0.102252|0.096935|0.078625|0.085454|0.082278|0.077809|0.115119|0.212005|0.173339|0.301008|0.500000| |2.689229|2.739423|6.001415|3.375183|2.772805|2.635561|2.998209|3.857536|4.250421|10.251577|8.880274|17.553632|2.651387|2.232938|2.059930|2.202506|1.970596|1.718592|1.656383|1.770547|2.123418|2.547665|4.812249|0.078585|0.078638|0.064870|0.070229|0.070269|0.068382|0.118178|0.212428|0.212418|0.300338|0.300338|0.500000| |3.079863|4.001367|6.742749|4.443811|6.359590|6.597934|4.533523|3.634420|3.602161|5.208156|2.495865|2.154532|4.022705|4.400687|6.071810|8.918757|17.495540|8.852114|6.581289|5.319219|3.289625|3.123357|4.717300|0.079847|0.077070|0.083058|0.127486|0.117015|0.214821|0.085211|0.069321|0.067502|0.058588|0.059767|0.054371|0.500000| |3.263919|4.320965|7.222058|4.777515|7.039428|6.966931|4.659450|3.761514|3.781267|5.434643|2.577378|2.221759|4.028320|4.304095|5.795391|8.888928|17.564161|8.903810|5.544115|4.938328|3.219009|3.105460|4.709650|0.081285|0.084086|0.087745|0.127041|0.138624|0.249164|0.087345|0.069516|0.071263|0.061673|0.060530|0.055812|0.304346|0.500000| |2.393589|2.883118|4.811032|3.006803|3.812274|4.065778|3.211164|2.667243|2.601442|3.950156|1.968368|1.743388|3.111183|3.594170|4.891614|5.488743|8.870259|17.544056|8.798698|5.531490|2.894507|2.604367|3.992514|0.061703|0.061882|0.066520|0.086637|0.087138|0.120536|0.065694|0.054290|0.054432|0.048018|0.047921|0.044831|0.221852|0.209558|0.500000| |2.321459|2.807325|4.857430|3.124934|3.982206|4.546506|3.627950|2.923685|2.769756|4.150575|2.084197|1.821677|3.617512|4.334312|6.146978|6.497213|8.848463|17.512806|8.891171|7.065776|3.408639|2.997910|4.511533|0.059507|0.061431|0.063306|0.081065|0.086147|0.119186|0.072129|0.057103|0.058823|0.050360|0.049269|0.046982|0.174512|0.222078|0.303335|0.500000| |2.152597|2.572845|4.530239|2.926975|3.651180|4.298780|3.581307|2.868234|2.663524|4.005738|2.039307|1.778716|3.729141|4.663220|6.619897|6.102184|6.962525|8.864504|17.511544|8.848360|3.731497|3.157400|4.712784|0.057359|0.055608|0.058412|0.078018|0.073776|0.105751|0.071752|0.057941|0.056166|0.047921|0.049010|0.046169|0.196260|0.140609|0.209960|0.173956|0.500000| |1.922156|2.252842|3.951282|2.511503|3.049261|3.533986|3.049341|2.493964|2.317336|3.545389|1.828650|1.611610|3.245605|4.084710|5.509863|4.825544|5.496668|8.806068|17.545730|8.841080|3.468113|2.862084|4.327235|0.050770|0.050497|0.052549|0.066501|0.065893|0.088196|0.063487|0.051391|0.051134|0.043857|0.044019|0.042145|0.138063|0.123843|0.213502|0.211057|0.302818|0.500000| |1.960882|2.320514|4.242572|2.798815|3.398170|4.306933|3.905979|3.036986|2.681047|4.019352|2.098001|1.806139|4.543640|6.503731|8.916866|6.047702|5.395911|6.724822|8.867294|17.492867|5.354861|4.001713|5.747240|0.051667|0.052452|0.052432|0.066457|0.068155|0.092426|0.077918|0.058885|0.060095|0.049066|0.048401|0.047393|0.122381|0.125688|0.139887|0.202937|0.174189|0.219634|0.500000| |1.911688|2.252991|4.152851|2.744626|3.292733|4.202824|3.932392|3.056552|2.666514|4.005454|2.107458|1.810067|4.739273|7.060343|8.933596|5.717024|4.893111|5.547966|8.822127|17.537155|6.088566|4.292833|6.101841|0.051235|0.050587|0.050964|0.065749|0.064397|0.088477|0.079219|0.060488|0.059471|0.048444|0.048990|0.047663|0.122473|0.109210|0.123459|0.141826|0.217952|0.207726|0.304423|0.500000| |1.819494|2.108238|4.092014|2.742746|3.052261|3.931887|4.490240|3.616460|2.920103|4.437216|2.459556|2.061870|6.566651|8.525287|5.822721|4.282919|3.323366|3.217598|3.811565|5.267857|17.552894|8.520237|11.324625|0.049654|0.048906|0.047455|0.060070|0.058760|0.076714|0.101486|0.072991|0.070743|0.053954|0.054933|0.055384|0.086207|0.081052|0.076534|0.086633|0.103890|0.095035|0.134559|0.174107|0.500000| |1.813765|2.101372|4.077939|2.733732|3.043589|3.925871|4.482208|3.606976|2.911080|4.423970|2.453138|2.056768|6.565749|8.525615|5.819823|4.285417|3.328051|3.275709|3.700278|5.256024|17.555209|8.515866|11.315991|0.048836|0.049411|0.047313|0.058720|0.059729|0.076478|0.101262|0.070759|0.072614|0.054708|0.053901|0.055263|0.082628|0.083713|0.076901|0.093097|0.094672|0.093681|0.152651|0.155002|0.299136|0.500000| 993.764082 -6103.980360 2362.589114 -136.702952 -2884.330116 1889.588338 -994.741778 2.000984 BC61FC4EA3000004 4336DAEA3FE3412E 42C19F8C879FCF8F 416B2D271FFFFFFE C038FFFFFFFFFFFF 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