Version2.5 2022-07-27T22:11:03Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 18-Jul-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=CC=CC2C3CC1(C)C2N3 RHF 6-31G(d) (6D,7F) CC1=CC=CC2C3CC1(C)C2N3 C1[X(C11H15N)] 75 C1 210 CC1=CC=CC2C3CC1(C)C2N3 CC1=CC=CC2C3C1(C)CC2N3 CC1=CC=CC2C3CC1(C)C2N3 InChIKey=OFJFHWDBRCWARO-UHFFFAOYSA-N InChI=1S/C11H15N/c1-7-4-3-5-8-9-6-11(7,2)10(8)12-9/h3-5,8-10,12H,6H2,1-2H3 InChI=1/C11H15N/c1-7-4-3-5-8-9-6-11(7,2)10(8)12-9/h3-5,8-10,12H,6H2,1-2H3 CC1=CC=CC2C3CC1(C)C2N3 C01[X(C11H15N1)] 75 C1 210 CC1=CC=CC2C3CC1(C)C2N3 C[C@H]1CCC[C@H]2[C@H]3[C@]1(C)C[C@@H]2N3 C[C@H]1CCC[C@@H]2[C@@H]3C[C@@]1(C)[C@H]2N3 InChIKey=DOXMSFDNYNYCAA-HPENLJRUSA-N InChI=1S/C11H19N/c1-7-4-3-5-8-9-6-11(7,2)10(8)12-9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10-,11+/m0/s1 InChI=1/C11H19N/c1-7-4-3-5-8-9-6-11(7,2)10(8)12-9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10-,11+/m0/s1 4.793709691509D+02 -2.593305191130D+03 737.8968053104 -479.6371049 1-A 1744.3000 44 166 210 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.53801 -11.25441 -11.25290 -11.24210 -11.23650 -11.22486 -11.22292 -11.22053 -11.21703 -11.21620 -11.21586 -11.21571 -1.27341 -1.11433 -1.06492 -1.02449 -0.97495 -0.95870 -0.92983 -0.87942 -0.82240 -0.77665 -0.71604 -0.69814 -0.68934 -0.66733 -0.61142 -0.59979 -0.58601 -0.57999 -0.56779 -0.55013 -0.54085 -0.51823 -0.51333 -0.48907 -0.47794 -0.46562 -0.46152 -0.44366 -0.43406 -0.41043 -0.37394 -0.29606 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12897 0.22625 0.24282 0.25199 0.26479 0.27278 0.28093 0.29534 0.30913 0.31277 0.31813 0.33034 0.33921 0.34283 0.35650 0.36324 0.36938 0.36971 0.40035 0.40762 0.41866 0.43397 0.45323 0.45994 0.47533 0.50406 0.51852 0.53665 0.59148 0.64207 0.67038 0.68895 0.72594 0.74376 0.75561 0.76398 0.77810 0.78861 0.81973 0.83153 0.84673 0.85250 0.88128 0.88715 0.90139 0.90998 0.91996 0.94578 0.95072 0.96608 0.97358 0.99012 1.02456 1.03945 1.05004 1.07664 1.08759 1.09270 1.10075 1.11805 1.12858 1.13865 1.14895 1.15452 1.16278 1.17287 1.17945 1.19129 1.19955 1.20749 1.22984 1.23772 1.25323 1.26069 1.27729 1.28773 1.29939 1.32997 1.35051 1.37390 1.40055 1.43634 1.46451 1.46959 1.48619 1.51448 1.57426 1.63015 1.68511 1.70164 1.72629 1.79071 1.79935 1.81037 1.81730 1.89509 1.91520 1.95302 1.96488 2.00688 2.04376 2.06713 2.08216 2.11815 2.13078 2.16090 2.16720 2.18427 2.24684 2.26176 2.26732 2.28166 2.30933 2.32595 2.33744 2.36552 2.37970 2.43236 2.43951 2.46608 2.50274 2.52424 2.53463 2.54303 2.57307 2.59249 2.61766 2.64360 2.66330 2.68487 2.69963 2.71999 2.75344 2.77181 2.77542 2.79990 2.83788 2.87624 2.90917 2.93154 2.96146 2.97463 2.97974 3.03161 3.08852 3.11266 3.13254 3.14793 3.16833 3.22008 3.29348 3.33981 3.39450 3.66180 4.42007 4.55694 4.61192 4.64908 4.72231 4.76070 4.80537 4.87955 4.98537 5.16460 5.25500 5.30160 11.56556 1.1089 -0.2988 0.9080 1.4640 |XX|YY|ZZ|XY|XZ|YZ| -74.7630 -69.9665 -75.1850 -2.1536 -3.2284 -0.7763 |XX|YY|ZZ|XY|XZ|YZ| -1.4581 3.3384 -1.8802 -2.1536 -3.2284 -0.7763 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 9.4445 -1.4405 -1.7417 -0.9967 10.2740 8.1652 -0.1353 -5.2530 4.7510 4.9467 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1176.5449 -915.7874 -267.4456 -16.7687 -24.2810 20.7408 9.7539 -2.3396 1.6236 -344.1194 -244.9962 -215.3812 -15.0835 -4.9233 -7.2665 0 |0.57750837|0.05058944|0.65087989|0.00614093|-0.00538842|0.61305838|-0.20393144|0.04352144|0.01514921|0.56068396|0.05589497|-0.12807301|-0.00830039|-0.00809042|0.92927606|0.01560546|-0.00658169|-0.08929890|-0.03822828|0.02378516|0.22665904|-0.00321018|0.03822851|0.00124342|-0.13571056|-0.01679584|0.00642264|0.69764145|0.00981946|-0.02581032|-0.00241627|0.00645439|-0.58948085|-0.01397559|0.01897813|0.95139580|0.00206278|-0.00584004|0.01029333|0.00724753|-0.01213948|-0.07251398|-0.05211867|0.03003030|0.16400165|0.00134567|-0.00337230|0.00301340|0.01058819|0.02010277|0.00073272|-0.22079622|0.05919096|0.01296857|0.96025188|-0.00213978|-0.00201867|0.00021653|0.02884607|-0.02559524|-0.00489666|0.09428079|-0.19042959|-0.02129714|0.06801760|0.67864915|0.00198290|-0.00008160|0.01534055|-0.00005982|-0.00328791|0.00524177|0.01952300|-0.01824454|-0.07999939|0.08049359|0.13520367|0.20047873|-0.00064336|0.00069975|0.00037373|-0.00041186|-0.01073212|-0.00111890|-0.03378961|0.01382168|-0.00159708|-0.60751810|-0.09744727|-0.07401271|0.98454296|-0.00076781|-0.00076419|-0.00109959|0.00252624|-0.00028950|0.00115493|0.02184819|0.01727412|0.00433732|-0.07825851|-0.15352210|-0.03038734|0.02015213|0.64239286|-0.00023920|-0.00013506|-0.00095501|0.00131057|0.00073657|0.00045929|0.00487626|0.00075400|0.00857712|-0.07187106|-0.03239942|-0.08009532|0.08125044|0.12518392|0.21802534|-0.00000227|0.00000918|0.00012903|0.00191662|0.00220124|0.00099741|0.00154563|-0.00267327|0.00102620|-0.01143696|-0.03291645|-0.01063631|-0.14478964|-0.05780047|-0.02364605|0.59864256|-0.00016004|-0.00059957|-0.00003678|-0.00035100|0.00183812|-0.00061060|0.00113250|-0.00230258|0.00295407|-0.01094782|0.00584712|-0.00394928|-0.04797487|-0.22781929|-0.04217927|0.01049380|0.67962074|-0.00023863|-0.00034103|0.00037555|0.00198664|0.00136076|0.00080102|-0.00099175|0.00168259|-0.00727934|-0.00174732|-0.00170559|0.00680317|-0.01919048|-0.05263405|-0.11161408|0.14910906|0.00014190|0.48783480|-0.00029733|-0.00024990|0.00028766|-0.00236073|0.00034555|0.00239622|0.00004991|0.00067052|0.00047932|0.00072230|-0.00239489|-0.00141208|-0.00849678|-0.00657890|0.00932831|-0.09037005|-0.01491299|0.01894674|0.67823516|-0.00033353|-0.00040665|-0.00025645|-0.00010942|0.00034964|-0.00061284|-0.00095576|-0.00001426|0.00108542|0.00361952|0.00043260|0.00147743|-0.01098384|-0.01919414|0.00936465|-0.02297234|-0.10584444|0.06534091|-0.04024568|0.44741808|0.00045305|0.00063213|0.00036162|-0.00232480|-0.00265849|-0.00397154|0.00068716|0.00177051|0.00109099|-0.00132376|-0.00311587|-0.00310837|-0.00460779|-0.00242288|0.01686224|0.01656265|0.04218427|-0.11733245|-0.17029291|0.01848731|0.62826073|-0.00092755|-0.00195373|-0.00010285|-0.01549530|0.00110681|0.02174419|0.00072208|0.00085355|0.00037157|-0.00107712|-0.00044669|0.00092350|0.00138233|0.00060091|0.00063318|0.00188921|0.00211803|-0.00482873|-0.16153702|0.02172091|-0.03956838|0.44721684|-0.00124305|-0.00195738|-0.00016681|-0.00586025|0.00572098|0.01625219|-0.00188805|-0.00263473|-0.00109863|-0.00123181|0.00009783|0.00144529|0.00139742|0.00006638|0.00049949|0.02647057|-0.01094058|0.02827588|0.02440843|-0.09680355|0.01793397|0.06193031|0.69546468|-0.00116353|-0.00124379|-0.00094775|0.00382133|0.00533140|0.00205263|-0.00146232|-0.00138888|0.00045435|-0.00028914|0.00074015|-0.00031510|-0.00049900|-0.00027526|0.00022425|-0.01553710|0.00985718|-0.01773491|-0.02742737|0.01037730|-0.10657425|0.06003991|-0.00742199|0.63177245|-0.02027473|-0.01624419|0.00248682|-0.16618501|-0.03777308|0.00807042|0.00760070|-0.00900037|-0.00109738|-0.00191622|0.00077660|0.00010783|0.00207405|0.00095374|-0.00058063|-0.01241752|0.00681132|-0.00443309|-0.04016530|0.00832503|0.02220190|-0.10328602|0.00059537|0.02749566|0.57952561|0.00829926|0.01421211|-0.00101265|-0.04636422|-0.14135179|0.00379170|-0.03073900|-0.01396229|0.00299256|-0.00013291|-0.00064087|0.00026679|-0.00092366|0.00138031|0.00078454|0.03335163|-0.00930553|0.02112184|0.00814186|-0.00524683|-0.00680757|0.00582000|-0.09563144|-0.01323036|-0.00704249|0.57419608|0.00340380|0.00220476|0.00532562|0.00694681|0.00311875|-0.09076329|-0.00044711|-0.00012364|0.00583236|-0.00090381|0.00059883|-0.00652520|0.00098728|-0.00010246|0.00026213|-0.00206480|0.00366153|0.00551003|0.01094382|0.00116869|0.01166396|0.03232047|-0.00580319|-0.13065052|-0.01556831|0.00162059|0.44656358|-0.00238482|-0.00371142|0.00058800|0.01012666|-0.03387379|-0.00214526|-0.00735326|-0.00255551|0.00085982|-0.00021130|0.00101855|0.00014008|0.00011678|-0.00074542|-0.00005866|-0.00429617|0.00016848|-0.00418867|-0.00020150|0.00124693|0.00152296|-0.00564119|0.01646816|0.00258037|-0.10363458|0.02620293|0.00143574|0.66089262|-0.00323364|-0.00011466|0.00032296|-0.00031588|-0.02546087|0.00000298|-0.00222196|-0.00028456|0.00027871|-0.00013108|0.00014211|-0.00004227|-0.00017732|-0.00000754|-0.00001003|-0.00031066|0.00069243|0.00041880|0.00030944|0.00002985|0.00134352|0.00491240|-0.00658349|-0.00601202|0.02503152|-0.19658229|-0.00875260|0.03381140|0.54684047|0.00070055|0.00050999|0.00327799|-0.00042728|0.00232656|0.00058112|0.00063394|0.00013049|0.00009665|0.00008931|0.00019602|0.00015457|-0.00008802|-0.00036273|-0.00003507|-0.00500457|0.00075166|-0.00533429|0.00083313|-0.00071590|-0.00508425|0.00944910|-0.03290926|-0.00504631|0.00121149|-0.00654239|-0.09424792|-0.00136839|-0.00942226|0.65869766|-0.00044867|-0.00072808|-0.00053779|-0.02550343|-0.00294483|-0.01606023|0.00211470|0.00342807|0.00016588|0.00163023|-0.00205842|-0.00167203|0.01539509|-0.00997654|-0.00842394|-0.09710025|0.03418662|0.00418806|-0.04051357|0.00750150|0.05448560|0.01416220|-0.00614437|-0.00065535|-0.10743449|0.02299158|-0.03784674|-0.00779632|0.01052876|-0.00774579|0.50177201|-0.00136309|-0.00254206|0.00069783|-0.01186862|0.00727552|-0.01754680|-0.00325089|-0.00162450|-0.00046916|0.00012127|0.00232136|0.00119177|0.00808374|-0.01383376|-0.00419016|0.05207129|-0.13423376|-0.04272637|0.01027728|0.01502979|-0.01296122|-0.00300531|-0.00201807|-0.00237252|0.01140108|-0.09483486|0.00977484|0.02608855|-0.00927998|0.02988541|-0.03441767|0.44619047|0.00148357|0.00219977|-0.00045337|0.00009385|-0.00699328|0.00590414|0.00110959|0.00304409|-0.00032078|0.00084107|-0.00167705|0.00032338|0.00170997|0.00138555|-0.00366053|0.00770793|-0.02962251|-0.09468561|0.07872393|-0.01520346|-0.08578290|-0.00656690|0.00667909|-0.05223695|-0.02885551|0.01395173|-0.12609943|0.00227237|0.00237973|0.00562105|-0.12524220|0.03374145|0.77998357|-0.00106013|-0.00255172|0.00011093|-0.00325148|0.00551244|-0.00821511|-0.00175123|-0.00091600|0.00086254|-0.00011992|0.00204847|-0.00023656|0.00157970|-0.00137949|0.00032407|-0.00198648|-0.01619549|0.00186744|-0.07116760|0.01287833|0.02144588|-0.01205214|-0.02242299|-0.01896749|-0.04723332|-0.03120639|-0.00328721|0.00124257|-0.00009709|0.00110455|-0.16096669|-0.03028799|0.00564997|0.35645754|0.00040917|0.00043163|-0.00032770|0.00059453|0.00023316|0.00177655|0.00148948|0.00046183|0.00072870|0.00001747|-0.00158878|-0.00113111|0.00112026|-0.00657009|0.00419195|-0.05284337|-0.11958257|-0.02168774|-0.02148229|-0.14213261|-0.06310679|-0.00536796|0.00219559|-0.00145969|0.00010254|0.00380001|-0.00553462|0.00034881|-0.00091544|0.00072282|-0.04467109|-0.11878528|0.00826960|0.02300451|0.82063093|-0.00028559|-0.00069998|-0.00011289|-0.00107493|0.00124795|-0.00215024|-0.00058110|-0.00033796|0.00029907|0.00021375|0.00064300|0.00047450|-0.00008514|-0.00001066|0.00087707|0.00774414|0.00570516|0.00166641|-0.03175174|-0.04932747|-0.16413357|-0.01899875|-0.03710395|-0.03085870|-0.00790347|-0.00716972|-0.00079139|-0.00027347|-0.00002660|0.00214914|0.06420600|0.02817349|-0.08471806|-0.02867548|-0.03957650|0.38239727|-0.20877217|-0.14248749|0.01453866|-0.02439301|-0.02476370|0.00209321|0.00042583|-0.00249313|-0.00021182|0.00068425|0.00025054|-0.00017824|0.00013747|-0.00018917|-0.00009503|0.00004154|-0.00010175|-0.00001639|-0.00006845|-0.00011889|0.00012913|-0.00049822|-0.00051184|-0.00054071|-0.00280577|0.00438553|0.00072795|0.00006279|0.00094693|-0.00010749|-0.00009301|-0.00057938|0.00076175|-0.00079391|0.00005488|-0.00020926|0.22603134|-0.14907514|-0.19937524|0.01468589|0.01338238|0.01163185|-0.00125104|0.00269574|-0.00081560|-0.00035085|0.00033399|0.00058755|0.00000694|0.00003024|-0.00009407|-0.00003720|-0.00008221|0.00004435|-0.00006003|0.00010723|0.00000356|-0.00006605|0.00025943|0.00028159|0.00009516|0.00268652|-0.00201725|-0.00047467|-0.00033827|-0.00092754|0.00008407|0.00016902|0.00032662|-0.00012434|0.00011485|0.00001171|0.00004646|0.15645520|0.21868185|0.01437137|0.01390870|-0.06151214|0.00316959|0.00333561|-0.00138818|0.00000084|0.00031179|-0.00034759|-0.00009908|0.00001037|-0.00022797|-0.00003550|0.00001158|0.00000523|-0.00000884|0.00003321|0.00001381|-0.00003035|0.00002639|0.00011417|-0.00012260|-0.00006234|-0.00002169|0.00064102|-0.00061568|0.00180614|-0.00015663|-0.00013757|-0.00112317|0.00016241|0.00027310|-0.00031705|0.00026966|-0.00004111|0.00005371|-0.01691472|-0.01493056|0.05650998|-0.07313508|0.03524234|-0.04773400|-0.00468087|0.02163719|-0.02673860|-0.00414880|0.00043649|0.00114113|0.00082638|0.00026749|0.00204958|0.00004967|0.00034877|-0.00009139|0.00030972|0.00013764|0.00045210|-0.00010799|0.00007320|-0.00019169|-0.00003776|-0.00000087|0.00000319|0.00111628|0.00013082|0.00096551|-0.00117192|-0.00056506|-0.00042841|-0.00008347|0.00025363|-0.00046609|0.00027164|-0.00034675|0.00011925|0.00742373|-0.01500856|0.02237580|0.07478204|0.03514972|-0.15771303|0.13371609|0.00422700|-0.01208149|0.01100206|0.00273820|-0.00011598|-0.00033050|0.00008974|-0.00011168|-0.00176168|-0.00011645|-0.00022861|-0.00001241|-0.00011377|-0.00001752|-0.00016475|0.00004466|-0.00003146|0.00010499|0.00008696|0.00012140|0.00008160|-0.00021675|-0.00046079|-0.00026443|-0.00085344|-0.00097851|0.00080762|0.00004177|-0.00003927|-0.00007618|0.00007543|0.00014997|-0.00003565|0.00610357|-0.01456630|0.02026029|-0.04022085|0.17187401|-0.04707582|0.13085650|-0.22599057|0.00097543|-0.00485426|0.00858614|0.00055920|-0.00064053|0.00007460|-0.00017860|-0.00021759|-0.00090883|-0.00001422|0.00009804|0.00006454|0.00008710|0.00002475|0.00006654|-0.00005076|-0.00002196|0.00001648|-0.00010928|-0.00002002|-0.00005707|-0.00046433|0.00095532|-0.00017944|0.00039250|0.00106330|-0.00108219|0.00005654|-0.00024328|-0.00013458|-0.00010489|-0.00003768|0.00002588|0.00109762|0.00027090|-0.00045739|0.04957514|-0.14675912|0.24319337|-0.05970342|0.00161133|0.00535942|0.00240885|0.02060678|0.02942402|-0.00381425|0.00072301|0.00004238|-0.00031833|0.00011500|-0.00264288|-0.00000738|0.00079261|0.00028276|0.00020252|0.00023181|0.00019031|0.00003216|0.00013771|-0.00039230|0.00023444|0.00012749|0.00033463|0.00098240|0.00000731|-0.00115106|-0.00123351|-0.00084528|0.00056165|-0.00032313|0.00009838|0.00014181|0.00015895|-0.00026697|-0.00004153|0.00134901|-0.01354434|-0.02376537|0.00013903|-0.00530244|-0.00620055|0.06114629|0.00092428|-0.14314686|-0.13303304|0.00103461|-0.01148035|-0.01258629|0.00239447|-0.00015640|-0.00031492|0.00076909|-0.00020475|0.00183061|-0.00006119|-0.00044375|-0.00015682|-0.00009340|-0.00006493|-0.00004714|-0.00006062|-0.00007329|0.00009577|0.00005974|-0.00002485|-0.00002372|-0.00014577|-0.00038560|0.00028322|-0.00107809|-0.00091516|-0.00059677|0.00017123|0.00009262|-0.00037473|0.00014363|0.00014339|0.00017109|0.00099226|-0.01351413|-0.02196273|-0.00093175|0.01453241|0.01995234|-0.00260591|0.15551610|0.00452689|-0.13023249|-0.25369274|0.00075595|-0.00139895|0.00099504|0.00065916|0.00074833|0.00016156|0.00011736|0.00010890|-0.00015319|-0.00014328|-0.00030470|-0.00007856|-0.00007660|0.00004474|-0.00015432|-0.00001757|-0.00009198|0.00005102|0.00007244|0.00016123|-0.00004399|0.00015377|-0.00097094|-0.00004237|-0.00046474|-0.00094217|-0.00109073|0.00015778|0.00011596|-0.00003160|0.00006895|0.00013057|0.00009460|-0.00148888|0.00239728|0.00456901|-0.00039091|-0.01694653|-0.02551054|-0.00315512|0.14666803|0.27274541|-0.00049308|0.00340505|-0.00070444|-0.00077110|-0.00016104|0.00075548|-0.30585203|-0.12203353|0.02285827|-0.02354062|-0.01471780|0.00116510|-0.00171052|0.00529071|0.00177486|0.00051986|0.00019336|0.00043416|0.00004221|0.00007070|-0.00012513|-0.00011974|-0.00004249|-0.00007978|0.00175744|0.00051581|0.00094247|-0.00020709|0.00020078|0.00006081|0.00008166|0.00031546|0.00018804|-0.00010900|-0.00026737|-0.00004811|0.00114569|0.00242359|0.00003935|0.00024022|0.00051860|-0.00000749|0.00042700|0.00026298|-0.00004293|0.32874160|-0.00275655|-0.00130380|0.00086643|-0.03523155|-0.01669018|0.00294925|-0.11789075|-0.12580153|0.00782957|0.02475514|0.01168050|-0.00216635|0.00229624|-0.00307157|-0.00068252|-0.00010716|-0.00023015|-0.00022440|0.00012902|-0.00014139|0.00011674|0.00031380|-0.00001667|-0.00031112|0.00361043|-0.00445413|-0.00108630|-0.00197975|-0.00054446|0.00015665|0.00054013|-0.00017203|0.00038663|-0.00048648|0.00018325|-0.00013613|0.00182392|-0.00099383|-0.00031698|0.00039607|0.00003719|-0.00021722|0.00030731|0.00021080|0.00010750|0.12356738|0.14064059|-0.00128766|-0.00021798|-0.01018522|-0.00017209|0.00083727|0.00728686|0.02290938|0.00616149|-0.04772365|0.00153795|0.00285637|0.00425923|0.00164242|-0.00085919|0.00107936|-0.00021625|-0.00012456|-0.00000743|-0.00002046|0.00005654|0.00042549|-0.00142004|-0.00083481|-0.00010688|0.00096348|-0.00078961|0.01154017|-0.00006866|-0.00014936|0.00019178|0.00145344|0.00102463|-0.00021335|0.00065764|-0.00011799|0.00015738|0.00006831|-0.00034790|0.00080890|-0.00104197|0.00142318|0.00036853|0.00107112|-0.00148686|0.00006910|-0.02607631|-0.00814348|0.03253645|0.00031425|0.00090990|-0.00080869|-0.00449946|0.00186530|0.00065943|0.00941007|0.02891230|0.00734177|-0.09004107|-0.07217291|-0.02088385|-0.00816450|-0.03811946|-0.01142726|-0.00430243|0.00297315|-0.00066736|-0.00022010|0.00023864|-0.00062196|-0.00004754|0.00000017|0.00007765|-0.00030951|-0.00034446|0.00006883|0.00017000|0.00001223|0.00005600|-0.00032808|0.00038382|-0.00000796|0.00023029|-0.00071302|0.00012631|-0.00001740|-0.00009350|0.00001515|-0.00039863|0.00021774|0.00003602|-0.00008375|0.00004437|0.00007208|0.00111885|-0.00026666|0.00006178|0.09713118|-0.00037671|-0.00097958|0.00077362|0.00471470|0.00037944|-0.00141895|-0.00889612|-0.01943506|-0.00551818|-0.07463042|-0.32588837|-0.07898459|0.00069457|-0.00327740|-0.00248807|-0.00054916|0.00333066|-0.00317697|0.00027039|0.00024520|0.00018751|0.00002804|-0.00014696|-0.00005828|0.00002828|0.00053611|-0.00021727|-0.00007328|0.00000469|0.00004961|0.00015302|0.00006876|0.00023823|-0.00020059|-0.00001811|-0.00001582|0.00003917|0.00007665|-0.00002347|0.00038584|-0.00024999|-0.00006633|0.00013457|-0.00009804|-0.00007572|0.00083309|0.00118105|0.00047630|0.07837600|0.34406390|-0.00025723|-0.00005490|-0.00026061|0.00080940|-0.00115075|0.00116596|-0.00294210|-0.00182165|0.00394168|-0.01919441|-0.07819231|-0.07021538|-0.00380947|-0.00586804|0.00528781|-0.00123566|-0.00380608|0.01491125|-0.00139228|-0.00098822|-0.00174435|-0.00010418|0.00019861|-0.00022949|0.00027900|-0.00004102|-0.00002558|-0.00003400|-0.00000029|0.00001381|0.00046103|0.00035616|0.00009289|-0.00007185|-0.00061647|-0.00000433|0.00003298|0.00001728|0.00002140|0.00005286|-0.00002878|0.00003017|0.00007965|-0.00007946|0.00000324|-0.00012942|0.00008441|-0.00039859|0.02564762|0.08759778|0.05632780|0.00015446|0.00032304|0.00025585|-0.00044890|-0.00043813|0.00016681|-0.00314494|-0.00363135|-0.00246163|-0.02170717|0.03105445|0.00536192|-0.18719761|0.14185068|0.02634209|0.01299182|-0.01397600|-0.00466377|0.00006307|0.00016271|0.00023150|0.00003223|0.00023648|0.00003307|-0.00025432|-0.00028772|-0.00029907|0.00020176|0.00003436|0.00010021|-0.00165935|-0.00132574|-0.00020636|0.00014929|-0.00042243|-0.00004057|0.00009454|0.00000410|-0.00001982|-0.00010802|0.00007858|-0.00003646|-0.00016547|0.00015247|0.00005453|-0.00137053|0.00094993|0.00014697|0.00063773|-0.00043957|0.00098357|0.20072232|0.00009775|0.00019516|0.00035844|-0.00074716|-0.00029330|0.00019945|-0.00076395|0.00240988|-0.00341344|-0.00706242|0.00821289|-0.00053529|0.14690493|-0.24083452|-0.04114588|0.02308405|-0.01987029|-0.00609383|0.00018495|-0.00069625|-0.00075314|-0.00008114|0.00021300|-0.00001063|-0.00031090|0.00048903|-0.00034208|0.00008058|0.00002197|0.00016660|-0.00484989|0.00062023|0.00012344|-0.00046958|-0.00233640|0.00023195|0.00003601|0.00001025|-0.00001310|-0.00000211|-0.00004692|-0.00001917|-0.00011022|0.00006392|0.00001218|0.00001836|-0.00014296|0.00008021|-0.00049006|0.00125573|0.00298633|-0.15440389|0.25090742|-0.00019971|-0.00000409|-0.00125910|0.00057533|-0.00000144|-0.00041117|-0.00200522|-0.00459763|0.01232263|-0.00407023|0.00371497|0.00892080|0.02695880|-0.03990460|-0.05471879|0.00529241|-0.00804980|0.00283648|-0.00010483|-0.00069856|-0.00107554|0.00000960|-0.00004095|-0.00032205|-0.00018070|-0.00053042|0.00028711|0.00006250|0.00003448|-0.00000069|-0.00053471|-0.00101519|0.00098533|-0.00001910|-0.00084309|0.00029038|0.00008268|0.00002922|0.00002191|-0.00014075|0.00020112|0.00005272|0.00019916|-0.00016501|0.00001614|-0.00084428|0.00068086|-0.00000833|0.00058333|0.00270820|-0.00903355|-0.02631938|0.04804114|0.04062011|0.00000407|-0.00005124|0.00007631|0.00061248|0.00022055|0.00014593|0.00022307|0.00033797|-0.00046662|0.00143082|-0.00310205|-0.00122465|-0.01415824|0.00241885|-0.00914576|-0.23761609|0.04885694|-0.14064708|0.01099022|-0.00543318|0.00803423|-0.00037433|-0.00235590|0.00192176|-0.00104609|0.00390516|0.00171223|-0.00096153|-0.00013391|-0.00129842|-0.01680276|0.00568260|-0.01426798|0.00068604|-0.00411858|0.00270946|-0.00004943|-0.00001813|0.00000398|0.00001240|0.00002033|0.00000418|-0.00000842|0.00004051|-0.00000721|-0.00004912|-0.00005787|0.00000609|-0.00084418|-0.00047233|0.00068950|0.00124255|-0.00056897|0.00070341|0.25453738|0.00014942|0.00024747|0.00004250|-0.00078962|-0.00036881|-0.00024835|0.00083260|0.00041823|-0.00043067|-0.00049331|-0.00539459|-0.00125036|-0.02943823|0.00614899|-0.02116456|0.04339610|-0.06968747|0.02972921|0.01489432|-0.00411100|0.00793286|-0.00059486|-0.00374559|0.00089794|-0.00015888|-0.00484074|-0.00051377|0.00137651|0.00003703|0.00139709|0.01602182|-0.00492478|0.01551127|0.00173985|-0.00227586|0.00129933|0.00005452|0.00001433|-0.00000887|-0.00013194|0.00003569|-0.00002368|-0.00014856|0.00004380|0.00006184|-0.00007148|0.00017238|0.00005198|-0.00123042|-0.00082828|0.00149668|0.00042138|0.00124216|0.00033754|-0.04630890|0.08624792|0.00003947|0.00004441|0.00001498|-0.00049188|-0.00030324|-0.00011381|0.00031831|0.00003893|-0.00001635|0.00001289|-0.00185411|-0.00056489|-0.00674968|0.00268655|-0.00278088|-0.13775450|0.03315153|-0.15543171|-0.02613882|0.01017959|-0.01780574|0.00204300|0.00555789|-0.00369612|0.00166397|-0.00380280|-0.00155735|0.00093356|-0.00019049|0.00127910|0.01515320|-0.00657875|0.01220220|0.00192809|-0.00350374|-0.00011535|0.00000850|0.00000662|-0.00000431|-0.00003207|0.00000008|-0.00000976|-0.00004606|0.00002087|0.00003823|-0.00003220|0.00004819|0.00002255|-0.00040986|-0.00003887|0.00017370|0.00009496|-0.00045499|0.00032643|0.14999894|-0.03490047|0.16752910|-0.00010959|-0.00035127|0.00000993|-0.00011933|0.00046709|0.00083986|-0.00031139|0.00007170|0.00005256|0.00017622|-0.00002899|-0.00003074|-0.00029422|-0.00021327|0.00025854|-0.00183041|0.00195236|-0.00089823|-0.26526085|0.02693923|0.13380023|-0.01406075|0.00075473|0.01809483|-0.00297475|0.00101156|-0.00258105|-0.00049944|-0.00027992|0.00082807|-0.00049880|-0.00103594|0.00083979|0.00917202|0.00138569|-0.00393579|-0.00011768|0.00000563|-0.00000057|0.00004327|0.00002092|-0.00001598|0.00005244|0.00002385|0.00000080|-0.00004122|-0.00007561|-0.00003994|-0.00001047|-0.00005880|-0.00004431|0.00000426|-0.00026987|0.00002550|0.00054709|-0.00029762|0.00043098|0.27529583|0.00008509|0.00014096|0.00008763|-0.00028971|-0.00056860|-0.00024085|0.00023564|0.00044204|0.00008849|0.00011750|-0.00097827|-0.00054500|-0.00008432|0.00129420|0.00056766|-0.01917062|0.01061811|0.00721159|0.02243875|-0.07149857|-0.01447825|0.00535133|0.00083580|-0.00411065|0.00186752|0.00102352|0.00049686|-0.00012868|-0.00004237|-0.00001151|-0.00119845|-0.00388021|0.00059068|0.01915796|0.00238433|-0.01071216|0.00003300|0.00000313|0.00000405|-0.00003333|0.00001372|-0.00000644|-0.00005858|0.00000727|0.00001329|-0.00001745|0.00004242|0.00006412|-0.00012663|0.00000014|-0.00014663|-0.00004440|-0.00032422|0.00005811|0.00115539|0.00069825|-0.00142751|-0.03119537|0.05807312|-0.00016003|-0.00019951|-0.00014381|0.00028679|0.00087518|0.00091298|-0.00013262|-0.00053013|0.00000159|-0.00017744|0.00078397|0.00029763|0.00022447|-0.00051234|-0.00062475|0.01104234|-0.00602645|-0.00672067|0.13009354|-0.01856867|-0.14947464|-0.01333836|0.00195699|0.01481452|-0.00452151|0.00093506|-0.00177897|-0.00030324|-0.00027316|0.00082810|0.00144947|-0.00164009|-0.00842045|0.01704133|0.00098210|-0.01221365|-0.00005642|0.00002343|-0.00001703|0.00003342|-0.00002084|0.00001159|0.00006077|0.00000136|-0.00001117|0.00001912|-0.00003222|-0.00009546|0.00010784|0.00001308|0.00013256|0.00010948|0.00043661|0.00009569|-0.00062777|-0.00013198|0.00072443|-0.14691527|0.02304077|0.16201182|0.00009165|0.00017091|0.00016332|0.00065068|0.00073168|-0.00031713|-0.00010591|-0.00011183|0.00020509|0.00072665|-0.00054094|0.00060307|-0.00004714|0.00024089|0.00019997|0.00143382|-0.00116803|0.00117852|-0.00372942|-0.02743636|-0.01602001|-0.09041928|-0.07307481|-0.05588059|0.00819490|0.01830973|0.01160766|-0.00159831|-0.00002681|0.00380823|-0.00300083|-0.00063146|0.00203193|-0.00603991|0.00077755|-0.00869178|0.00001077|-0.00003916|0.00000947|0.00000436|0.00004122|0.00002658|0.00001893|0.00001275|-0.00005062|-0.00001441|-0.00000153|0.00000225|0.00001552|0.00003095|-0.00002117|-0.00004909|0.00011293|-0.00001357|-0.00013562|-0.00021617|0.00031976|-0.00028260|0.00049154|0.00098960|0.09387109|0.00007506|0.00004056|-0.00005443|-0.00047972|0.00022118|0.00038635|0.00016281|-0.00007855|0.00062851|-0.00076517|-0.00067334|0.00101822|0.00069429|-0.00059346|0.00128372|-0.00101665|-0.00006446|-0.00030845|0.00110830|0.00941636|0.00495440|-0.07358112|-0.23095340|-0.12794357|-0.00082653|-0.00321904|-0.00035594|0.00054232|-0.00002395|-0.00165811|0.00026779|0.00019341|0.00021834|0.00179933|0.00068257|0.00318395|0.00004985|0.00003463|0.00000589|0.00005360|-0.00007657|-0.00004792|-0.00003514|-0.00000105|0.00007752|0.00005844|0.00006096|-0.00006870|-0.00001129|-0.00008597|0.00016176|0.00002129|-0.00004556|0.00011902|0.00006438|0.00016979|-0.00024356|-0.00055667|0.00003799|-0.00062293|0.08198358|0.24691397|0.00018854|0.00011664|0.00003152|-0.00110318|-0.00153143|0.00146788|0.00079796|0.00045859|0.00019852|0.00039320|0.00067912|0.00021024|-0.00113945|0.00022456|-0.00054581|-0.00000548|-0.00081211|0.00019170|-0.00143357|-0.01028423|-0.00656425|-0.05389405|-0.12282967|-0.15336061|-0.00959521|-0.01786683|-0.01079296|0.00126096|0.00070427|-0.00312732|0.00075466|-0.00134497|-0.00145112|-0.00307288|0.00037024|-0.00388111|0.00006203|0.00002680|-0.00003139|-0.00009972|0.00003632|-0.00005579|-0.00017702|0.00008211|0.00009420|-0.00010125|0.00010927|0.00003161|0.00001812|-0.00007748|0.00006540|0.00011341|0.00006251|0.00002294|0.00000473|0.00009926|0.00025585|-0.00059581|0.00030495|0.00006601|0.05970382|0.13586483|0.16236417|-0.00019180|-0.00059585|0.00003993|0.00018844|0.00127637|0.00233147|-0.00054272|-0.00075103|-0.00009541|-0.00022357|0.00068643|0.00045703|-0.00052078|-0.00106312|-0.00033316|-0.00687226|0.00166214|-0.00391362|0.00739803|0.03016871|-0.01923293|-0.06090628|-0.02033537|0.01064664|-0.00223267|-0.01879548|0.01197198|0.00138807|-0.00128170|-0.00039841|-0.00247501|0.00100186|0.00224475|0.00199944|0.00012340|0.00299687|-0.00015829|0.00008584|-0.00004533|-0.00007274|0.00007672|-0.00003147|0.00004473|0.00002952|0.00002482|-0.00002995|-0.00009157|-0.00009554|0.00009086|-0.00006158|0.00007463|0.00007032|0.00000740|-0.00000878|0.00089776|0.00111866|-0.00196409|0.00076101|-0.00055189|0.00126240|0.00024246|-0.01034868|0.00822246|0.06009703|0.00015357|-0.00000365|0.00013761|-0.00006159|-0.00032758|-0.00029872|0.00041910|0.00021158|0.00009080|0.00011861|0.00000487|0.00007350|-0.00005923|0.00052461|0.00029682|0.00189804|-0.00012578|-0.00011307|-0.00251543|-0.00631706|0.00236607|-0.01996457|-0.25081719|0.13229083|0.00068524|0.00550533|-0.00621661|0.00088038|0.00003489|-0.00190855|0.00097489|-0.00021077|-0.00176525|0.00023855|0.00176937|0.00051112|-0.00000890|0.00001886|0.00001233|-0.00009848|0.00007231|-0.00003705|-0.00011847|0.00006751|0.00002145|-0.00008279|0.00000559|0.00008007|-0.00006431|-0.00007384|0.00003276|0.00003641|-0.00005889|0.00004912|-0.00021224|-0.00015201|0.00057713|0.00080403|-0.00003076|0.00002968|-0.00149327|-0.02208455|0.01650239|0.01837788|0.27004263|0.00012040|0.00055221|-0.00003049|-0.00017539|-0.00100162|-0.00219115|0.00071315|0.00011121|0.00015216|0.00012203|-0.00017611|0.00007607|0.00002754|-0.00026344|0.00056069|-0.00327828|-0.00066529|-0.00118242|0.00221507|0.01149266|-0.00832422|0.01149353|0.12936095|-0.14996722|0.00106044|0.01985040|-0.01385769|0.00037589|0.00185247|0.00143079|0.00268441|0.00020967|-0.00315106|0.00031369|-0.00010500|0.00207974|0.00014456|-0.00009054|0.00002222|0.00005677|-0.00006910|0.00006334|-0.00003485|-0.00002698|-0.00005988|0.00003944|0.00007469|0.00011911|0.00000134|0.00003808|0.00004259|-0.00001242|0.00002958|0.00006665|0.00032876|0.00052211|-0.00076854|-0.00049954|-0.00029492|0.00042703|-0.00055122|-0.01688888|0.01510169|-0.01370774|-0.14263654|0.16063755|-0.00086540|-0.00018891|-0.00001218|-0.00065372|0.00247812|-0.00014349|0.00043683|0.00001104|-0.00001167|0.00005664|0.00012298|0.00001330|0.00014725|-0.00013830|-0.00001281|0.00017418|-0.00016010|0.00027068|-0.00027774|0.00006104|-0.00053168|0.00081241|-0.00028803|0.00098198|0.00885971|0.00594822|-0.00025263|-0.24837034|-0.13858267|0.02726606|-0.00081210|-0.00140576|-0.00058165|-0.00288932|0.00177781|-0.00030850|0.00012061|-0.00043088|0.00003104|0.00031793|-0.00018886|0.00051862|0.00013539|-0.00009251|-0.00049254|0.00010201|0.00012737|0.00002324|0.00003063|-0.00002752|-0.00000902|0.00001550|-0.00001630|-0.00000583|0.00011399|-0.00009649|-0.00001853|0.00009706|0.00009191|0.00008122|0.00003894|0.00016848|-0.00027427|0.00040374|0.00050917|-0.00034384|0.27815338|0.00104733|-0.00024706|-0.00012269|0.00445891|-0.00685105|-0.00047651|-0.00266650|-0.00078030|0.00026956|-0.00010397|0.00058806|0.00009500|0.00006508|-0.00020786|-0.00015690|-0.00010859|0.00039431|-0.00006506|0.00012147|-0.00069307|-0.00095239|-0.00099962|0.00063598|0.00178732|-0.03065165|-0.01733729|0.00359918|-0.13461187|-0.15545248|0.01794886|-0.00231601|-0.00008531|0.00037343|0.00018083|0.00129029|-0.00014257|-0.00014323|0.00022870|0.00002133|0.00003657|0.00015631|-0.00028161|0.00009704|0.00011037|0.00025256|-0.00005442|-0.00073686|-0.00005461|0.00009659|-0.00006304|0.00000227|0.00009125|0.00004369|0.00004301|0.00010175|0.00004995|0.00008094|0.00008233|0.00012655|0.00016953|-0.00006531|0.00044850|-0.00003581|0.00040162|0.00059569|-0.00086256|0.14659003|0.16527506|0.00000821|-0.00001670|-0.00108822|0.00021942|-0.00071212|0.00059256|-0.00014638|-0.00003188|0.00015823|-0.00002150|-0.00003910|-0.00003337|0.00002472|-0.00000362|0.00000306|-0.00018767|-0.00009097|-0.00008130|0.00006364|0.00010469|0.00053953|-0.00073374|-0.00092773|-0.00004987|-0.00220100|-0.00157296|-0.00100730|0.02766844|0.01917049|-0.06338414|0.00054716|0.00061078|-0.00014963|-0.00034143|0.00024421|-0.00015361|0.00004468|0.00004130|0.00048273|0.00019464|-0.00033607|0.00035941|-0.00017661|0.00037883|0.00056569|-0.00002570|-0.00004573|-0.00006266|-0.00000877|-0.00000140|-0.00000700|-0.00001332|-0.00002511|-0.00000853|0.00001739|0.00002570|-0.00004930|-0.00003583|-0.00000699|-0.00008524|-0.00001549|0.00012599|0.00004225|-0.00007898|-0.00048990|-0.00052080|-0.02890585|-0.02026734|0.06011851|-0.00120557|-0.00091403|0.00043470|-0.00021816|0.00002766|-0.00029233|0.00008089|0.00015900|-0.00000321|0.00000016|-0.00007381|-0.00005925|0.00006013|0.00002771|-0.00005878|0.00007863|0.00012569|-0.00012628|0.00041218|-0.00027726|0.00012616|0.00098075|0.00214821|0.00074268|-0.00393575|0.00100040|0.00728144|-0.10857990|0.02544807|0.10532571|0.00020908|-0.00031927|0.00139922|-0.00085637|-0.00012810|-0.00077440|0.00004831|-0.00001142|-0.00024217|0.00010095|0.00011051|-0.00016153|-0.00163138|-0.00221573|-0.00049803|0.00004204|0.00004638|0.00001358|-0.00000820|0.00001676|0.00000884|-0.00002583|-0.00001083|0.00000682|-0.00001096|-0.00001049|-0.00003126|-0.00007129|0.00001053|-0.00007523|-0.00068254|0.00042399|0.00024686|0.00019790|0.00020960|-0.00036348|-0.01164623|0.00720200|0.02839744|0.11397541|-0.00078353|-0.00067129|-0.00038223|0.00077909|0.00111164|-0.00019475|-0.00000253|0.00011556|0.00013621|0.00000744|-0.00005970|-0.00005430|-0.00013472|0.00021027|0.00007545|-0.00019389|0.00004125|-0.00017357|-0.00007581|-0.00027800|-0.00162379|0.00054471|-0.00730180|0.00111081|0.01568118|-0.00444204|-0.03345043|0.02467607|-0.07384146|-0.05271540|-0.00091308|0.00235707|-0.00087649|0.00029126|0.00004138|0.00060200|0.00006966|0.00013099|0.00020672|-0.00004147|0.00007044|0.00019067|-0.00174484|-0.00040616|0.00012768|-0.00007751|-0.00003198|-0.00000309|-0.00002517|0.00000864|0.00000261|-0.00000457|0.00000922|0.00000079|-0.00002657|-0.00002384|0.00007517|0.00042675|-0.00003211|0.00038798|0.00125112|-0.00033926|-0.00117572|-0.00017046|0.00033175|0.00001465|-0.00743360|0.00544128|0.02044689|-0.02720216|0.07582771|0.00122484|0.00020851|-0.00133913|0.00088956|-0.00049827|-0.00009447|-0.00041266|0.00005709|0.00008205|-0.00002540|-0.00003597|-0.00004103|-0.00003224|0.00017724|0.00007759|0.00036793|-0.00018352|0.00029834|-0.00041741|-0.00032630|-0.00040361|0.00018361|0.00001414|0.00088773|-0.00034578|0.00079481|-0.00004959|0.10332758|-0.05460271|-0.28379080|-0.00050465|0.00003657|0.00039187|0.00032707|0.00006408|0.00028550|-0.00012010|0.00052031|0.00058689|0.00009863|-0.00020073|-0.00018346|0.00039134|0.00102744|0.00176575|-0.00007070|-0.00013426|0.00000288|-0.00002745|-0.00000121|-0.00000610|-0.00001414|-0.00002277|-0.00000225|0.00004337|-0.00010314|0.00000888|0.00007351|-0.00010250|0.00011291|0.00013448|-0.00015426|0.00004104|-0.00032373|-0.00022943|0.00052521|0.00117999|0.00073061|-0.00183375|-0.11853365|0.05849682|0.30526885|-0.00180656|-0.00128488|-0.00043080|-0.00021914|-0.00002598|0.00039989|0.00010425|0.00006088|0.00002405|0.00003649|0.00003170|0.00002996|0.00000794|-0.00006334|-0.00002733|-0.00024532|0.00009987|-0.00051733|-0.00018040|-0.00060728|-0.00069401|0.00074963|0.00008618|-0.00056921|-0.00495728|0.00062344|-0.00555341|-0.17782977|0.04851447|-0.13568418|-0.00027832|0.00110253|0.00113198|-0.00001627|0.00095158|0.00001875|0.00018927|-0.00020798|0.00033972|-0.00162779|-0.00264392|0.00114207|0.00007940|0.00017720|0.00007731|0.00007063|0.00005839|-0.00002091|0.00001948|0.00003211|0.00000841|0.00001174|0.00005299|0.00001815|-0.00012652|0.00018020|0.00027155|0.00001696|0.00005780|0.00013009|-0.00001902|-0.00003813|0.00014711|-0.00048316|-0.00027880|0.00057089|-0.02032529|0.00753641|-0.02303974|0.01244629|-0.00523211|0.01230066|0.19361822|-0.00075102|-0.00078307|0.00063497|0.00061294|0.00146163|0.00011896|0.00010416|0.00022312|-0.00010554|-0.00002491|-0.00016538|-0.00000751|0.00008323|0.00037401|0.00000643|0.00178771|0.00001629|0.00228537|-0.00045760|0.00016500|0.00038326|-0.00139107|0.00137506|0.00087507|0.02551625|-0.00772004|0.02850185|0.04638625|-0.07559552|0.05092406|-0.00040249|-0.00856140|-0.00315603|-0.00053198|0.00044747|-0.00005637|0.00003114|0.00020066|-0.00026352|-0.00189711|-0.00041046|0.00012150|-0.00010215|0.00007435|-0.00015028|-0.00007793|0.00000665|0.00002999|-0.00007255|0.00000006|0.00000783|-0.00008725|-0.00009627|-0.00003449|0.00059182|-0.00065468|-0.00048230|0.00000373|0.00005368|-0.00007771|0.00001776|-0.00005818|-0.00010655|0.00016275|0.00043561|-0.00063013|-0.01385110|0.00621724|-0.01720892|-0.00635563|0.00175853|-0.00517265|-0.04957184|0.08087156|-0.00117985|-0.00004013|-0.00078077|-0.00078746|0.00060498|0.00014113|0.00041412|-0.00016128|-0.00004165|-0.00004021|0.00006422|-0.00003121|-0.00000436|-0.00006257|-0.00000244|0.00023651|-0.00038351|0.00014213|-0.00020285|0.00008929|0.00020789|0.00037920|0.00051639|0.00115827|0.00330638|-0.00131008|0.00251446|-0.13414875|0.05294928|-0.21120672|0.00058335|-0.00025411|0.00056916|0.00011096|-0.00028245|0.00012389|0.00021914|-0.00055444|0.00038484|0.00019423|-0.00061418|0.00158997|-0.00015129|0.00020256|-0.00029567|0.00005833|0.00011186|-0.00001256|0.00003129|-0.00000524|0.00000834|0.00003221|0.00004128|0.00002924|-0.00000430|-0.00010592|0.00004279|-0.00003169|-0.00000747|0.00002039|-0.00018649|0.00004383|0.00018272|-0.00018128|0.00019703|0.00022126|0.00351753|-0.00252982|0.00454471|-0.02258204|0.00793749|-0.02284388|0.15026135|-0.05631172|0.22312763|-0.00009325|-0.00025008|0.00000414|0.00195629|0.00118386|-0.00001789|-0.00022574|-0.00033766|0.00043151|0.00018348|0.00041173|0.00008493|-0.00030304|-0.00034054|-0.00027113|-0.00278843|-0.00119447|0.00874233|-0.00688642|-0.00063704|0.00373270|-0.00297182|0.00174044|-0.00383325|0.00907523|-0.00361120|-0.02256235|0.00095693|-0.00136957|0.00042755|-0.07702397|0.00441766|0.06408356|-0.00533750|0.00630972|0.02393732|-0.00009457|0.00001668|0.00003399|0.00007563|-0.00000377|0.00002862|-0.00005857|0.00006565|0.00002072|-0.00000415|-0.00011842|-0.00005752|0.00007707|-0.00000184|0.00005653|0.00006830|0.00016194|0.00007028|0.00038559|-0.00015744|-0.00029922|0.00061151|0.00051641|0.00257357|0.00070593|-0.00002747|-0.00069684|0.00067136|-0.00025628|-0.00104732|0.00006058|0.00031645|0.00003963|-0.00008123|0.00033009|0.00042268|-0.00006144|0.00000579|0.00021620|0.08147614|0.00009306|0.00018010|0.00005916|-0.00050005|-0.00033392|-0.00053159|0.00022879|0.00050091|-0.00017965|-0.00011551|-0.00067139|-0.00000756|0.00133666|0.00094135|-0.00026644|0.00132960|0.00663304|-0.02465942|0.00152547|-0.00426219|-0.00145749|0.00121044|0.00050159|0.00153312|-0.00223368|0.00159830|0.00769853|-0.00083980|0.00074118|0.00014755|0.00728571|-0.06985527|-0.02992395|-0.00183696|0.00533369|0.01744112|0.00002319|-0.00002158|-0.00002465|-0.00003884|0.00000621|0.00001417|-0.00003054|0.00003936|0.00001689|-0.00003995|0.00005638|0.00004732|-0.00013285|-0.00002306|-0.00002931|-0.00020615|-0.00055841|0.00008077|-0.00065278|0.00085290|0.00141323|0.00043707|0.00241545|-0.00045152|-0.00005138|-0.00001614|0.00025898|-0.00026569|0.00019622|0.00021641|0.00000012|-0.00002602|0.00001202|0.00019490|-0.00011412|-0.00015596|0.00004397|0.00004681|-0.00017889|-0.00672975|0.05636572|-0.00023923|-0.00032789|-0.00004035|0.00079752|0.00135622|0.00009710|0.00010549|-0.00092661|0.00040690|-0.00035712|-0.00007334|-0.00017430|0.00065834|0.00008783|0.00000298|-0.00097270|0.00107010|-0.00181898|0.00236937|0.00000379|-0.00187362|-0.00149588|0.00085946|-0.00157278|0.00693964|-0.00395160|-0.01393889|0.00059702|-0.00058090|0.00009090|0.06713488|-0.02604496|-0.33904414|0.00152219|0.00033812|-0.00097197|-0.00012609|0.00004391|0.00005354|0.00007025|0.00000519|0.00004153|-0.00019925|0.00015291|0.00001417|-0.00007477|-0.00008272|-0.00007598|-0.00006152|-0.00001328|-0.00000921|-0.00008348|-0.00017263|-0.00001775|0.00056569|-0.00037311|0.00031939|-0.00001197|-0.00003998|-0.00029296|0.00028367|-0.00001067|-0.00054750|0.00039188|-0.00016402|-0.00073060|-0.00000555|0.00009609|-0.00002604|-0.00057539|0.00080695|0.00046915|-0.00017994|0.00027203|0.00036566|-0.07741141|0.02759296|0.36021704|0.00013794|0.00022419|-0.00007465|-0.00027866|-0.00005944|0.00049205|0.00040141|0.00057455|-0.00007749|0.00024726|0.00011160|0.00011334|0.00255943|-0.00141709|-0.00029886|-0.00369185|-0.00400115|-0.00029730|-0.00610402|-0.00303361|-0.00748579|0.00126995|-0.00096416|0.00013114|0.00187701|-0.00119771|0.00120157|-0.00318723|-0.00017780|0.00009460|0.00777728|-0.03180802|0.00377958|-0.05631622|0.09216052|0.00160773|0.00009678|0.00007914|-0.00002240|-0.00014016|0.00001858|-0.00004823|-0.00006393|-0.00001363|0.00006587|0.00002334|0.00014240|-0.00004029|0.00002940|0.00005044|0.00006108|-0.00032862|-0.00058460|-0.00014089|0.00049985|-0.00004096|0.00075100|-0.00029488|0.00128906|0.00080245|0.00011838|0.00021303|0.00027488|0.00025809|-0.00009110|-0.00025383|-0.00423663|0.00329552|-0.00129339|0.00032072|0.00000465|-0.00013734|0.00082596|0.00027112|-0.00006023|-0.00037390|-0.00003507|0.00035834|0.05857331|0.00019629|0.00018221|-0.00000226|-0.00009310|-0.00025269|0.00005165|0.00030224|0.00027406|0.00003800|0.00000901|-0.00062131|-0.00017253|0.00075303|0.00014473|0.00127955|-0.00514121|-0.00838749|-0.00338739|0.00399647|-0.01534531|0.01191061|0.00046871|0.00206585|0.00088461|0.00053167|-0.00030799|0.00051038|0.00149343|-0.00099435|0.00063780|0.00635902|-0.00959454|0.00070023|0.04139732|-0.44598543|0.08609493|0.00004810|0.00003827|-0.00002083|-0.00008255|0.00005894|-0.00005362|-0.00007691|0.00001342|0.00004780|-0.00003056|0.00005376|0.00000867|-0.00016692|0.00001668|-0.00012056|-0.00014993|-0.00039056|-0.00021308|0.00011641|0.00062874|-0.00010027|-0.00002333|-0.00085556|-0.00054820|0.00068445|0.00009358|0.00016394|-0.00086690|0.00038528|-0.00061399|0.00501474|0.00087835|0.00061564|0.00036731|0.00008605|-0.00020394|0.00034458|0.00031727|0.00004359|-0.00044091|-0.00052710|0.00007618|-0.05501045|0.47802516|0.00001374|0.00017171|0.00001151|-0.00018984|-0.00008478|-0.00004794|0.00026630|-0.00010283|0.00009730|-0.00023678|-0.00013589|-0.00018707|-0.00073039|-0.00027403|0.00274255|0.00032211|-0.00303938|-0.00207369|0.00401226|-0.03215862|0.01365920|0.00162045|-0.00049222|0.00242806|-0.00083493|-0.00085071|0.00100233|-0.00080729|0.00062144|0.00014093|-0.01442044|0.01129590|-0.00520298|0.00938706|0.12055272|-0.09086966|0.00005395|-0.00000794|-0.00000658|-0.00002690|-0.00001761|0.00002480|-0.00000510|-0.00001269|-0.00001844|0.00002708|0.00005738|-0.00000930|0.00002012|0.00009871|-0.00028441|0.00014384|0.00023232|-0.00003681|0.00072384|-0.00015044|-0.00002352|0.00038211|-0.00039733|-0.00057844|0.00048063|0.00028510|-0.00000988|-0.00025438|0.00059046|-0.00074203|-0.00197360|0.00047819|0.00113406|0.00039359|0.00003087|-0.00021659|-0.00015509|-0.00039761|-0.00015957|0.00129065|0.00133419|-0.00094330|0.00049703|-0.09762693|0.08016947| 161.12045 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 81.3095 189.5707 223.8134 280.4026 309.8470 346.2823 368.6774 385.5582 405.0344 440.2501 494.4362 555.3364 583.7376 601.9913 642.3773 689.0725 793.6840 811.9789 850.7963 914.0168 936.9433 949.6912 956.1008 987.4288 1008.5035 1033.2652 1045.6021 1063.1701 1091.7478 1121.4697 1131.7271 1145.7343 1155.8540 1166.3175 1175.2810 1215.1904 1231.5229 1260.4792 1289.5531 1301.5010 1327.2092 1358.0614 1373.7749 1385.3718 1422.0728 1438.2848 1473.2840 1489.0599 1532.8441 1542.3893 1566.7861 1579.5123 1590.4627 1629.8068 1639.0829 1652.1244 1663.1612 1672.3612 1857.9213 1892.5807 3205.9011 3224.0973 3229.3761 3253.7053 3269.8147 3285.5909 3287.2292 3289.4655 3294.0451 3295.6548 3298.1421 3316.1403 3332.1532 3349.1836 3769.8834 2.8894 1.4717 1.8492 2.3373 1.9645 1.9212 3.3219 2.0102 3.0454 2.9733 2.2333 3.3194 2.7718 3.9903 3.2048 4.3656 1.9785 3.0312 2.0952 3.0229 2.7648 2.1984 2.6813 2.1523 1.9250 2.2184 1.8989 1.9278 1.8987 1.8539 1.3084 1.9875 1.9885 1.4480 1.5067 1.7627 1.7123 1.8737 1.7928 1.9177 1.5408 1.8418 1.1948 1.4017 1.5408 1.5739 1.5908 1.5234 1.4300 1.5290 1.2553 1.2405 1.6954 1.0496 1.0572 1.0929 1.0598 1.0524 7.7526 5.9521 1.0397 1.0621 1.0468 1.1014 1.0859 1.0909 1.1003 1.1006 1.0961 1.0963 1.0970 1.0851 1.0910 1.0950 1.0747 0.0113 0.0312 0.0546 0.1083 0.1111 0.1357 0.2660 0.1761 0.2944 0.3395 0.3217 0.6031 0.5565 0.8520 0.7792 1.2213 0.7343 1.1775 0.8936 1.4880 1.4300 1.1682 1.4441 1.2364 1.1535 1.3955 1.2231 1.2839 1.3334 1.3737 0.9873 1.5372 1.5652 1.1605 1.2262 1.5336 1.5301 1.7539 1.7566 1.9139 1.5991 2.0014 1.3285 1.5850 1.8358 1.9183 2.0343 1.9902 1.9796 2.1431 1.8156 1.8235 2.5268 1.6427 1.6734 1.7576 1.7272 1.7341 15.7672 12.5611 6.2959 6.5046 6.4321 6.8700 6.8403 6.9387 7.0050 7.0169 7.0072 7.0154 7.0305 7.0307 7.1369 7.2369 8.9988 0.2088 0.3799 0.1533 1.0923 0.1457 1.3276 0.7475 0.0594 0.2765 1.1142 0.2259 1.4445 5.0933 2.4145 0.4175 3.5718 21.9543 3.0180 13.3138 4.0684 92.6368 3.0140 8.6671 14.7340 4.0414 1.5450 2.7916 4.4206 0.5842 8.1939 6.2960 18.0718 7.7816 39.1637 7.9598 2.2072 4.4678 0.2103 2.0700 6.5386 3.2374 2.1366 3.4350 1.5425 16.6602 0.1691 5.3780 17.1495 0.4232 0.8003 7.1668 0.5936 0.2119 2.5018 17.6190 5.3123 2.0996 5.7658 7.5614 0.7274 18.5388 26.3539 68.4520 12.2016 13.9492 68.6426 41.4651 60.4291 41.2728 35.1651 25.1847 1.8216 52.4475 66.1775 2.9604 0.7480 0.7848 3.1833 2.1644 0.5032 1.2247 2.3509 2.0770 3.8774 1.9123 0.5783 3.0864 3.1178 12.5544 7.5286 0.3083 10.1306 1.1585 2.3446 0.7674 0.7309 2.5386 6.7556 7.5399 10.1396 7.6308 2.3881 3.7714 3.0455 7.8909 9.5239 6.2166 5.5688 4.0920 0.9557 6.8594 4.2633 4.8551 6.4155 1.8745 4.2815 9.5772 12.9970 1.1320 3.2363 3.9817 1.9711 0.6783 9.9881 7.2349 4.2488 12.0289 16.8229 19.8006 14.7235 5.7696 15.4556 11.9005 139.7527 52.3926 62.7543 36.5605 181.1165 39.4759 93.8277 105.7585 25.5861 85.2376 41.4081 91.0399 123.4856 68.6353 109.8193 249.8801 76.4943 0.7074 0.7397 0.7419 0.7175 0.5089 0.6482 0.7434 0.3261 0.6304 0.7483 0.7414 0.3263 0.3943 0.1391 0.3424 0.5499 0.1634 0.7498 0.2362 0.7361 0.3726 0.2395 0.3536 0.7453 0.7473 0.3655 0.7186 0.7049 0.7057 0.6087 0.5988 0.4823 0.2248 0.5862 0.5167 0.4491 0.6901 0.7211 0.7387 0.5613 0.6432 0.6586 0.4157 0.5909 0.7361 0.7363 0.6327 0.7420 0.5121 0.4751 0.3740 0.3878 0.7483 0.7483 0.6875 0.7361 0.7500 0.7441 0.2392 0.2500 0.0509 0.7417 0.0196 0.7392 0.6351 0.4371 0.7437 0.4409 0.7300 0.2263 0.4143 0.5249 0.7359 0.1320 0.2950 0.8286 0.8504 0.8518 0.8355 0.6746 0.7865 0.8528 0.4919 0.7733 0.8560 0.8515 0.4920 0.5655 0.2442 0.5101 0.7096 0.2808 0.8570 0.3821 0.8480 0.5429 0.3865 0.5225 0.8541 0.8554 0.5354 0.8363 0.8269 0.8274 0.7568 0.7491 0.6508 0.3670 0.7391 0.6814 0.6198 0.8166 0.8379 0.8497 0.7190 0.7829 0.7942 0.5873 0.7429 0.8480 0.8481 0.7750 0.8519 0.6773 0.6441 0.5444 0.5589 0.8561 0.8560 0.8148 0.8480 0.8571 0.8533 0.3860 0.4000 0.0968 0.8517 0.0384 0.8501 0.7769 0.6083 0.8530 0.6120 0.8439 0.3690 0.5858 0.6884 0.8478 0.2332 0.4556 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 6 6 6 6 6 6 6 6 6 6 6 7 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 12.00000 12.00000 12.00000 12.00000 12.00000 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 1322.83186 1579.64642 2455.89628 0.99605 -0.08836 -0.00881 0.08836 0.99609 -0.00139 0.00890 0.00061 0.99996 1 0.06548 0.05483 0.03527 1.36430 1.14250 0.73486 116.99 272.75 322.02 403.44 445.80 498.22 530.44 554.73 582.75 633.42 711.38 799.01 839.87 866.13 924.24 991.42 1141.93 1168.26 1224.11 1315.07 1348.05 1366.39 1375.62 1420.69 1451.01 1486.64 1504.39 1529.66 1570.78 1613.54 1628.30 1648.46 1663.02 1678.07 1690.97 1748.39 1771.89 1813.55 1855.38 1872.57 1909.56 1953.95 1976.56 1993.24 2046.05 2069.37 2119.73 2142.43 2205.42 2219.15 2254.26 2272.57 2288.32 2344.93 2358.27 2377.04 2392.92 2406.15 2673.13 2723.00 4612.58 4638.76 4646.35 4681.36 4704.53 4727.23 4729.59 4732.81 4739.40 4741.71 4745.29 4771.19 4794.23 4818.73 5424.02 0.257483 0.266527 0.267471 0.223666 -479.379622 -479.370578 -479.369633 -479.413439 1.469260D-04 MUNgauss RevisionA2.1 retrievium 27-Jul-2022 GDB_13 Smiles: CC1=CC=CC2C3CC1(C)C2N3 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 26.450078 29.077618 14.112993 22.141225 10 6 7 9 1 |36.858105| |12.550784|36.858105| |7.847347|14.302175|36.858105| |4.937740|7.512568|12.987116|36.858105| |4.113210|6.050200|7.601206|14.398981|36.858105| |4.111694|6.005680|6.066776|7.529932|12.782075|36.858105| |3.870494|5.348891|4.887809|5.413131|7.211108|12.325318|36.858105| |4.967776|7.236402|5.944589|5.788680|6.367235|7.895028|12.334973|36.858105| |7.246012|12.378282|7.486447|6.046227|6.088885|7.685017|8.039260|12.122691|36.858105| |6.785230|7.529651|5.005161|4.099056|4.091373|4.980559|5.614099|7.457957|12.363604|36.858105| |5.040964|7.365251|6.053298|5.860186|7.002518|12.285190|9.636024|8.189320|12.206784|7.470117|36.858105| |3.846834|5.011410|4.312159|4.412145|5.459268|9.325940|12.925185|7.927820|7.914641|6.440359|12.870728|53.358707| |17.599918|8.863974|7.624215|4.818321|3.845021|3.638598|3.338602|4.103614|5.383145|4.902713|4.165890|4.434930|0.500000| |17.552253|8.766388|6.027277|4.208688|3.620811|3.664145|3.673979|4.903698|6.487033|6.897388|4.398605|4.908544|0.302686|0.500000| |17.550434|8.766676|6.027564|4.209958|3.699790|3.865605|3.619291|4.372949|6.517461|6.953948|4.997564|5.203741|0.302748|0.303180|0.500000| |7.528544|9.264051|17.686334|8.918397|5.651847|4.571642|3.832300|4.530020|5.450999|4.162081|4.591934|4.740877|0.249076|0.161034|0.160412|0.500000| |4.185239|5.596709|8.855691|17.674982|9.257435|5.489142|4.284693|4.527696|4.553259|3.367876|4.411338|4.850442|0.119599|0.101819|0.099983|0.224500|0.500000| |3.354624|4.528356|5.525606|9.250857|17.666220|8.782938|5.958850|5.032863|4.588898|3.362400|5.263846|6.251980|0.089130|0.084085|0.085131|0.126442|0.227638|0.500000| |3.423149|4.588865|4.687608|5.751603|9.005028|17.606279|8.866959|5.653904|5.570877|4.126132|8.880276|11.368235|0.086029|0.085517|0.092184|0.105138|0.128173|0.222431|0.500000| |3.217327|4.182511|3.983550|4.533517|5.947437|8.235860|17.601443|8.425606|5.606683|4.416683|6.312343|11.786266|0.079159|0.086644|0.083821|0.090682|0.105944|0.153544|0.202744|0.500000| |4.851101|7.070634|6.580446|6.734958|6.892952|6.930749|8.671628|17.610267|8.534657|5.659183|6.214249|7.748839|0.116583|0.133664|0.113413|0.139320|0.148550|0.152982|0.140804|0.197108|0.500000| |4.451324|5.671047|4.629951|4.398315|4.692916|5.617599|8.671506|17.545710|8.579799|7.450902|6.131214|9.174425|0.102423|0.130083|0.111183|0.104866|0.101676|0.110409|0.124500|0.201986|0.301832|0.500000| |4.899287|5.469355|4.069793|3.584251|3.747355|4.742242|5.828123|7.005655|8.713272|17.613710|6.847654|9.893183|0.106565|0.140155|0.140218|0.095551|0.083303|0.088105|0.113377|0.131221|0.142961|0.216305|0.500000| |6.949584|6.767375|4.657553|3.764447|3.708763|4.427997|4.582031|5.431047|8.690795|17.565715|6.701844|7.499147|0.140240|0.183566|0.234586|0.111761|0.087258|0.085691|0.106181|0.102983|0.123446|0.145890|0.303460|0.500000| |7.094462|6.866317|4.692756|3.777883|3.635904|4.135213|4.693798|6.599975|8.734267|17.581462|5.441189|6.679038|0.142085|0.237950|0.188867|0.112789|0.088761|0.084701|0.096283|0.108235|0.151832|0.200296|0.305712|0.301475|0.500000| |4.923780|6.484321|5.459867|5.097881|5.722228|8.237860|6.320332|5.672635|8.413070|6.534663|17.613017|11.764340|0.115073|0.115703|0.145598|0.121784|0.111142|0.125929|0.204123|0.131994|0.130222|0.129480|0.164559|0.189609|0.134658|0.500000| |3.790733|4.657306|3.860106|3.773365|4.375025|6.410105|9.052192|7.339528|7.398303|7.383170|8.998463|25.894167|0.087963|0.101971|0.106267|0.088812|0.086816|0.104489|0.161238|0.196230|0.144733|0.200383|0.275284|0.169699|0.153375|0.194800|0.500000| 479.370685 -2593.305614 965.617131 -69.216166 -1217.533964 737.896858 -479.637105 2.000556 405EFFFFFFFFFFE1 418F2E5A27FFFFFE 4126AD58D745D173 40F26A4000000000 C020000000000000 4187CE3EB8000000