Version2.5 2022-06-13T20:40:56Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 04-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCC2=CC(=CN=C12)C#N RHF 6-31G(d) (6D,7F) CC1CCC2=CC(=CN=C12)C#N C1[X(C10H10N2)] 60 C1 200 CC1CCC2=CC(=CN=C12)C#N N#Cc1cnc2c(c1)CCC2C CC1CCc2cc(cnc12)C#N InChIKey=ARPXGCJGBVBLLY-UHFFFAOYSA-N InChI=1S/C10H10N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h4,6-7H,2-3H2,1H3 InChI=1/C10H10N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h4,6-7H,2-3H2,1H3 CC1CCC2=CC(=CN=C12)C#N C01[X(C10H10N2)] 60 C1 200 CC1CCC2=CC(=CN=C12)C#N NC[C@@H]1CN[C@@H]2[C@H](C1)CC[C@@H]2C C[C@H]1CC[C@H]2C[C@H](CN)CN[C@@H]12 InChIKey=RFGFPHLIEXNSEB-JXUBOQSCSA-N InChI=1S/C10H20N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8+,9-,10-/m0/s1 InChI=1/C10H20N2/c1-7-2-3-9-4-8(5-11)6-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8+,9-,10-/m0/s1 4.929314590196D+02 -2.426488875746D+03 638.4657202978 -493.4126332 1-A 2211.6607 42 158 200 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.58221 -15.57454 -11.29907 -11.29026 -11.28728 -11.28286 -11.27719 -11.25662 -11.24774 -11.24549 -11.23835 -11.22567 -1.29455 -1.23007 -1.15344 -1.12238 -1.03670 -1.00603 -0.92253 -0.88900 -0.86238 -0.80066 -0.74293 -0.71078 -0.68237 -0.65700 -0.61816 -0.59948 -0.58414 -0.57855 -0.56550 -0.55556 -0.54989 -0.52091 -0.51060 -0.50247 -0.48101 -0.47669 -0.47546 -0.42186 -0.39585 -0.34539 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08448 0.10947 0.21443 0.21715 0.24000 0.25231 0.26049 0.27683 0.29174 0.29801 0.31342 0.32034 0.33136 0.34961 0.35604 0.35901 0.37643 0.38480 0.42100 0.43660 0.45527 0.46563 0.49987 0.54566 0.56213 0.60476 0.61163 0.66730 0.69140 0.71041 0.72469 0.73896 0.75293 0.75509 0.77432 0.79250 0.79874 0.80788 0.82028 0.86356 0.86689 0.87293 0.88996 0.91512 0.92499 0.94762 0.95211 0.95406 0.96965 0.98511 1.01521 1.03109 1.05979 1.07558 1.09194 1.09809 1.11015 1.11394 1.12244 1.12850 1.13484 1.14835 1.16769 1.16949 1.19262 1.20168 1.22324 1.22455 1.25064 1.25746 1.27681 1.28963 1.35210 1.37526 1.41247 1.45013 1.47468 1.48608 1.49679 1.59324 1.59776 1.61338 1.63599 1.69621 1.71895 1.75156 1.76625 1.79763 1.80620 1.84013 1.90665 1.93515 1.95514 1.99373 2.01191 2.03088 2.06079 2.07580 2.08600 2.09917 2.13489 2.16628 2.19301 2.20668 2.22004 2.24670 2.26311 2.27901 2.29394 2.31587 2.33834 2.35361 2.39001 2.40685 2.47032 2.48258 2.49594 2.51882 2.56088 2.57804 2.59489 2.62091 2.62969 2.65498 2.69126 2.72099 2.77796 2.79737 2.85285 2.87322 2.89084 2.90502 2.95899 3.04375 3.05154 3.07245 3.08203 3.16965 3.17283 3.22430 3.25808 3.28629 3.38841 3.58288 3.67427 3.88189 4.45348 4.52024 4.56959 4.59413 4.64506 4.66446 4.74916 4.76361 4.86413 5.00611 5.07285 5.22557

11.69726 -4.8666 1.6039 0.0450 5.1243 |XX|YY|ZZ|XY|XZ|YZ| -90.3920 -68.6166 -71.1428 -3.2403 -1.3315 -0.0120

|XX|YY|ZZ|XY|XZ|YZ| -13.6749 8.1005 5.5744 -3.2403 -1.3315 -0.0120

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -151.0052 10.0461 -0.8220 6.1088 -12.8800 -9.0184 -4.1758 0.9708 2.0772 1.1835

0 |0.63672031|0.02318303|0.63604770|0.03657298|-0.03889123|0.56871655|-0.10988056|0.01512309|0.03373701|0.56420355|0.01893512|-0.11232819|-0.03568392|-0.05676902|0.59878940|0.04334508|-0.03658030|-0.17869140|0.03797894|-0.07150336|0.60906571|0.00512486|0.01245631|-0.00040246|-0.09836372|-0.01898112|-0.00661903|0.65080952|-0.00282228|-0.01419728|-0.00645000|-0.02935497|-0.18400304|-0.01023774|0.05467774|0.49011570|-0.01205421|-0.03243991|-0.00306756|-0.00258157|-0.01297813|-0.10047734|-0.04456446|0.01917480|0.66048191|-0.00105359|-0.00004816|-0.00014865|0.00370571|0.00644541|0.00315079|-0.14745538|0.04658360|-0.03267074|0.48739808|-0.00090364|-0.00044939|-0.00043662|0.02331658|-0.02851386|0.01620315|0.03700599|-0.11885383|0.02231346|-0.00028159|0.66672710|0.00060605|-0.00088208|0.00147559|0.00551371|0.00064301|0.00111756|-0.03051070|0.01877712|-0.11453784|-0.03524394|0.02146950|0.63662343|-0.00403963|-0.00102061|-0.00391962|-0.01972203|0.03236935|-0.00623303|-0.04183144|-0.00635355|0.00080193|-0.17543439|-0.05821177|0.00584757|0.83825060|-0.00003898|0.00023895|0.00250742|0.01034502|-0.00471877|0.00154527|0.00764247|0.01019565|-0.00301985|-0.07605613|-0.16162446|0.00589692|0.00021114|0.68709832|-0.00171150|-0.00029377|-0.00139570|-0.00266997|0.00248245|0.01492173|-0.01248597|-0.00729061|0.00306277|0.00791743|0.00843194|-0.08830627|0.03738354|-0.07798318|0.20704526|0.00172126|0.00098013|0.00224038|-0.00089714|-0.00163808|-0.00321408|-0.00283877|-0.00347489|0.00004812|-0.01782808|0.00356474|-0.00154846|-0.38694157|-0.01379434|-0.01493748|0.77431261|0.00043093|0.00019565|0.00065053|0.00056388|-0.00683808|0.00248751|-0.00541191|-0.00493507|0.00089443|-0.02168478|0.01435873|-0.00351349|0.08545338|-0.17670959|0.02124526|-0.05561630|0.81689566|-0.00180190|0.00020290|-0.00039148|-0.00058844|0.00172201|0.00691292|-0.00009685|0.00047110|0.00113739|0.00257470|-0.00151903|0.00268218|-0.03022576|0.01388925|-0.08144471|0.04223322|-0.10371717|0.19409801|-0.00119181|-0.00096477|-0.00169214|-0.00054160|0.00109515|0.00169880|-0.00125943|0.00005264|0.00058765|-0.00186822|0.00523912|-0.00265964|-0.04893573|-0.01674826|-0.00019909|-0.21277554|-0.13707394|0.01375776|0.78286564|-0.00100351|-0.00017368|-0.00114510|0.00169931|0.00063954|0.00146857|0.00224987|0.00122718|0.00100325|0.00415156|0.00149549|0.00167936|-0.09730202|0.08641135|-0.01983670|-0.03984886|-0.28536490|0.03189498|-0.00268188|0.71445651|0.00006362|0.00015282|0.00006510|-0.00055986|-0.00005733|0.00001711|0.00006292|0.00041536|-0.00034917|-0.00114800|0.00078702|0.00859854|0.01152565|-0.01289656|0.01014098|-0.00120816|0.02533820|-0.07829342|0.03494064|-0.08619267|0.17351130|-0.00005631|0.00054744|0.00008568|0.00497075|-0.00473557|0.00014658|0.00084954|0.00030414|0.00112434|0.00023237|0.00129443|0.00101689|-0.08089487|0.07491113|-0.01756265|0.11181845|0.02051059|0.00366466|-0.17616259|-0.00634263|-0.00394028|0.81629349|0.00076581|0.00011680|0.00069834|-0.00171189|-0.00460180|0.00106737|-0.00175589|-0.00090636|-0.00070830|-0.00114530|-0.00143435|0.00070373|0.05666582|-0.05145807|0.01012484|-0.06812906|-0.06626148|0.00714463|0.10344719|-0.31625032|0.04165930|0.08052851|0.80626151|-0.00228264|-0.00019416|-0.00036895|-0.00015029|0.00255425|0.01112362|0.00115235|-0.00019705|0.00018971|-0.00009743|0.00028896|-0.00019663|-0.01243708|0.01086633|-0.01268563|0.01621232|0.01295561|0.00896668|-0.02110732|0.03554320|-0.09054940|0.02239244|-0.08986364|0.21047557|0.00104489|-0.00206045|-0.00214916|-0.02083283|-0.03545063|0.00442358|-0.00985146|0.00153952|-0.00004320|-0.00109217|0.00270165|-0.00145854|0.11006506|-0.09491136|0.02064205|-0.11556979|-0.04992026|0.00037995|-0.02769292|0.14859087|-0.02636543|-0.38817244|0.00308337|-0.01735795|0.71531115|0.00031749|-0.00166780|-0.00196084|-0.00811034|0.00667587|-0.00141840|0.00077995|0.00169575|0.00040058|0.00552190|-0.00400442|0.00035011|0.01162219|-0.07801620|0.01817765|-0.04322283|-0.01553809|-0.00188539|0.03374448|0.04689431|-0.00159070|0.08326058|-0.16941852|0.01843717|0.08920005|0.53313553|0.00099930|-0.00107064|0.00032753|0.00031630|-0.00344661|-0.00397224|-0.00171784|-0.00017285|0.00152785|-0.00160588|0.00197226|0.00669293|0.00418662|0.00981528|0.02664132|-0.00080116|-0.00209253|-0.00796964|-0.00819786|0.00669271|0.02560974|-0.02907619|0.01317147|-0.08381851|0.02019554|-0.05868189|0.11957300|-0.01966870|0.00767007|0.01051728|-0.22515411|0.01177229|-0.01356660|-0.01655030|-0.01953073|0.00056130|0.00700809|-0.02820058|0.00388468|-0.18103062|0.11278789|-0.02323817|0.00511128|0.04991347|-0.00729325|-0.00132584|-0.02754442|0.00534342|-0.08698859|-0.02989769|-0.00070935|-0.23859626|-0.14743926|0.01250712|0.78467925|0.01728048|0.00028628|0.00012247|0.02498947|-0.10205111|0.00698686|-0.03539356|-0.01024949|0.00178332|-0.00844677|-0.03336621|0.00527658|-0.01784288|-0.28412338|0.02722371|0.13603844|0.04501246|0.00317484|-0.00480977|-0.12918071|0.01817215|-0.13830593|0.08116051|-0.02061358|-0.06771671|-0.32930307|0.03410038|0.07249351|0.77404145|0.03564657|0.00109928|0.00471883|-0.01376969|0.00354169|-0.09508275|-0.00562335|-0.00004247|0.00120126|0.00153915|0.00658340|0.00612290|-0.00487341|0.03760158|-0.10024355|-0.01845207|-0.00255772|0.00574334|0.00023112|0.01434087|-0.01325694|0.01445329|-0.01197893|0.00469356|0.00337164|0.02888732|-0.08718785|0.01885784|-0.07589878|0.25531539|0.00053301|0.00048607|0.00078571|0.00012562|-0.00077223|-0.00063985|-0.00013107|-0.00054837|-0.00013127|-0.00080213|0.00035828|-0.00009385|0.00461101|-0.00966456|0.00146008|-0.04284401|-0.00507922|-0.00172199|-0.32087396|0.02246500|-0.01725937|-0.03190461|0.01463351|-0.00395359|0.00690481|0.00632092|-0.00111414|-0.00123001|0.00015161|0.00031924|1.87958556|-0.00003933|-0.00006175|-0.00009615|0.00008548|0.00020032|-0.00013170|-0.00014736|-0.00026638|0.00013445|-0.00066643|0.00119649|-0.00017781|-0.00645037|-0.00337953|0.00161676|-0.02971144|0.01431739|-0.00365676|0.02274946|-0.10813334|0.00724780|0.04003447|0.00754047|0.00082635|0.00588018|-0.00670412|0.00291784|-0.00166650|-0.00504688|0.00052754|-0.18518080|0.16206752|0.00028617|0.00000092|0.00012708|0.00022034|-0.00031168|-0.00141440|0.00011542|0.00007700|-0.00024421|-0.00000136|-0.00001825|0.00093746|0.00062944|0.00137482|0.00885361|0.00218802|-0.00247165|0.00137258|-0.01719883|0.00725019|-0.07099723|-0.00791008|-0.00048106|-0.00160342|-0.00104544|0.00297295|0.00929271|-0.00000159|0.00071716|-0.00042417|0.12543168|-0.01850175|0.11739756|-0.00035794|-0.00028483|-0.00052083|0.00002543|0.00036849|0.00041274|-0.00009977|0.00014208|0.00023978|0.00020707|0.00057183|-0.00017401|-0.00280491|0.00178503|-0.00041410|0.00571090|0.00703957|-0.00078857|-0.01787559|0.00527498|-0.00295617|0.00241661|-0.00974875|0.00157178|-0.00378468|-0.00032333|-0.00008942|0.00163313|-0.00008533|-0.00010900|-1.49722988|0.15555239|-0.10328238|1.51298799|0.00003664|0.00002102|0.00005859|-0.00003224|-0.00002445|-0.00002647|0.00004964|0.00003703|-0.00004724|0.00007270|-0.00031004|0.00002203|0.00141004|0.00060522|-0.00023848|0.00214761|-0.00377888|0.00089758|0.00421558|0.02565506|-0.00040126|-0.00364678|-0.00220489|0.00039996|-0.00071017|0.00124324|-0.00049017|0.00016918|0.00103937|-0.00010108|0.15599445|-0.06220306|0.01076340|-0.15999119|0.03912669|-0.00007256|-0.00001060|-0.00007094|-0.00003456|0.00006099|0.00024949|-0.00004285|-0.00001782|0.00005630|0.00002094|0.00003489|-0.00030269|-0.00026479|-0.00021128|-0.00143117|-0.00009332|0.00119577|0.00116896|-0.00279915|-0.00034508|0.02145373|0.00061145|0.00005413|0.00169696|-0.00001420|-0.00047461|-0.00153448|0.00010481|-0.00015519|0.00005808|-0.10337226|0.01074210|-0.05507590|0.10606631|-0.01088426|0.03281586|-0.34305490|0.01000720|-0.02137167|-0.01320196|-0.00004393|-0.00236726|0.00014820|-0.00077592|0.00000152|-0.00000180|-0.00010373|-0.00020962|-0.00071711|0.00006385|0.00005767|0.00063732|0.00013580|-0.00013112|-0.00047393|-0.00029237|-0.00000990|0.00016052|0.00032192|-0.00025312|-0.00014906|0.00009577|0.00026658|0.00096796|0.00063398|0.00325284|0.00030442|-0.00002251|0.00002832|-0.00024049|0.00002585|-0.00001409|0.37171637|0.00896737|-0.06006645|0.00174867|0.01647921|-0.00147731|0.00064652|0.00112949|0.00098573|0.00075817|0.00005728|0.00001531|0.00003207|0.00107845|-0.00058730|0.00036917|-0.00097253|-0.00023417|0.00021683|0.00036512|0.00074565|-0.00010060|0.00065431|-0.00042049|0.00049001|-0.00033092|0.00029339|-0.00006668|-0.00032652|-0.00048400|-0.00336068|-0.00015453|0.00002973|-0.00008689|0.00010131|-0.00001311|0.00002283|-0.01126072|0.05693389|-0.02339843|0.00140637|-0.06015240|0.03520558|-0.00157389|0.00197378|-0.00006595|0.00129831|0.00107851|0.00002311|0.00023947|-0.00017700|0.00186607|-0.00027733|0.00064357|-0.00067981|-0.00035116|0.00048048|0.00057129|0.00033697|-0.00004180|-0.00005992|-0.00020703|0.00043694|0.00055017|0.00064208|0.00004576|-0.00013895|-0.00342957|-0.00617595|-0.00027577|0.00002243|-0.00008604|0.00019109|-0.00001727|0.00003230|0.02282097|0.00100298|0.06188814|-0.09538134|-0.09558186|-0.01332824|0.00507254|0.01598357|0.00147841|-0.00105646|0.00040347|0.00354900|0.00027704|-0.00006386|-0.00024923|0.00010305|0.00016411|-0.00000241|0.00006218|0.00004769|0.00006486|0.00016619|-0.00023235|0.00010202|-0.00055816|-0.00003645|-0.00003283|0.00046574|0.00028889|-0.00017630|0.00072607|0.00081758|-0.00054970|-0.00010984|-0.00002585|0.00001022|0.00009052|-0.00000569|-0.00000004|-0.01089333|-0.03599325|-0.00418578|0.09647196|-0.09306142|-0.31079802|-0.03274601|-0.00410920|-0.01293444|-0.00047439|0.00082011|0.00102696|-0.00331812|-0.00025577|0.00012543|0.00002558|0.00052130|-0.00075468|0.00014930|-0.00060008|-0.00012960|-0.00001921|0.00007187|0.00067902|-0.00020807|0.00098733|-0.00021891|0.00016927|-0.00056478|0.00059130|0.00063931|-0.00139509|-0.00009994|0.00000624|-0.00000005|0.00005275|-0.00004448|0.00000156|0.00000186|0.00001743|0.00029537|0.00450560|0.00078928|0.10338062|0.33489222|-0.01210816|-0.03066866|-0.06353864|-0.01166950|-0.03148941|-0.00224185|0.00319153|-0.00087280|-0.00551940|-0.00019604|-0.00031123|-0.00056759|0.00022057|-0.00043245|0.00010809|-0.00032639|-0.00006719|-0.00005132|-0.00007502|0.00044140|-0.00009767|0.00067434|0.00004400|0.00006339|-0.00059113|0.00007169|0.00009190|-0.00113251|0.00035799|0.00102896|0.00003637|0.00004648|-0.00002278|-0.00002998|-0.00000326|-0.00000007|-0.00111548|-0.00267117|-0.00094999|0.01177165|0.03753844|0.06467224|-0.07690797|0.03740974|-0.05575570|0.00372105|-0.00963832|0.01286243|0.00040495|-0.00016957|-0.00085982|0.00018235|0.00029185|-0.00010249|0.00045399|-0.00014739|0.00001525|-0.00044449|-0.00011439|-0.00005408|0.00012799|0.00028728|-0.00001975|0.00013457|-0.00017553|0.00007210|-0.00038422|-0.00013260|-0.00016426|0.00105543|-0.00095690|0.00055000|-0.00009713|0.00002264|-0.00000691|0.00006789|-0.00001160|0.00000180|-0.00688951|0.02154948|-0.03116979|0.00372493|-0.00663924|0.01217265|0.07569808|0.03682509|-0.14316357|0.12368214|-0.00472397|0.00999625|-0.01440839|-0.00056004|0.00095600|0.00036456|0.00022138|-0.00009453|0.00014586|-0.00027822|0.00035648|-0.00007578|0.00015356|0.00004217|-0.00002813|-0.00010912|-0.00015008|-0.00001093|-0.00012315|0.00015520|-0.00003874|-0.00019564|-0.00001420|0.00011563|-0.00043224|0.00032729|0.00054975|0.00002821|-0.00000185|0.00001975|-0.00003231|0.00000259|-0.00001814|0.00039120|-0.00039012|-0.00062636|0.01036840|-0.01720877|0.02895629|-0.04314145|0.14973803|-0.05500082|0.12242699|-0.24113036|-0.00769384|0.01797153|-0.02488188|-0.00000694|0.00097301|0.00113034|0.00002044|-0.00037472|-0.00045245|0.00057497|0.00017225|0.00023669|0.00031968|-0.00007783|0.00001082|0.00017720|-0.00039428|0.00001044|-0.00052957|0.00018370|-0.00024686|0.00124702|0.00052850|0.00047838|-0.00242994|0.00013508|0.00035327|-0.00006287|-0.00002105|0.00001615|0.00003464|-0.00000165|0.00001078|-0.00120788|0.00045043|-0.00092310|0.00225886|-0.00227576|0.00566864|0.05933218|-0.13504895|0.26316783|0.00575173|-0.00911965|0.01429727|-0.08408720|0.04092585|-0.06416479|0.00452516|-0.00667273|0.00981176|-0.00163676|-0.00188944|-0.00100737|-0.00690718|0.00116937|0.00074404|0.00139833|0.00194212|0.00118936|-0.00073115|-0.00134190|0.00004497|-0.00083288|0.00119750|0.00115502|0.00380557|-0.00029966|0.00103905|-0.01005170|0.02269806|-0.03272637|0.00043504|-0.00016409|-0.00011168|-0.00030354|0.00004466|0.00001008|0.00066868|-0.00081412|-0.00068462|0.00034223|0.00008239|-0.00091969|-0.00057574|0.00173366|0.00344293|0.08717622|-0.00439867|0.00987230|-0.01441556|0.04213106|-0.14598316|0.12511135|0.01177168|-0.01671613|0.02489446|-0.00215079|-0.00498390|-0.00116075|-0.00073075|-0.00047677|0.00041275|0.00041214|-0.00006943|0.00000900|-0.00058043|0.00029124|-0.00016080|0.00105599|-0.00010705|-0.00018438|-0.00082537|0.00018221|0.00011013|0.00141072|0.00015187|-0.00189846|0.00021547|0.00002863|0.00013572|-0.00008230|0.00000533|-0.00003368|-0.00043361|0.00045567|0.00100885|-0.00056357|0.00084830|0.00073765|0.00152300|-0.00058002|-0.00350922|-0.05030374|0.15793628|-0.00876654|0.01702428|-0.02729702|-0.06535646|0.12578545|-0.23559640|0.00303609|-0.00543946|0.00549581|-0.00009264|-0.00191588|0.00076488|-0.00106562|0.00016076|-0.00025682|0.00085461|0.00030542|-0.00004537|-0.00005796|-0.00078445|0.00007058|-0.00099423|0.00027554|0.00009204|0.00078882|-0.00025912|0.00058157|0.00061873|0.00025794|0.00032391|0.00006255|-0.00005122|-0.00002055|-0.00004484|0.00001063|0.00000932|0.00042290|0.00055612|0.00169719|-0.00072937|-0.00028347|0.00106914|0.00321757|-0.00368719|-0.00458568|0.06761884|-0.13161047|0.25542215|-0.00038671|-0.00033990|0.00045773|0.00031153|-0.00112943|-0.00829560|-0.06468245|-0.00593683|-0.01530835|-0.00121497|-0.00418655|-0.02903103|0.00085040|0.00067858|0.00005856|-0.00074134|-0.00028674|0.00034980|0.00006437|0.00040967|-0.00009314|0.00030680|-0.00026344|0.00002199|-0.00045975|-0.00028287|0.00024431|0.00018767|0.00041762|-0.00008840|-0.00007177|-0.00001812|-0.00005026|0.00002116|0.00000040|0.00002087|0.00030905|-0.00020133|-0.00007334|0.00031278|0.00006716|-0.00022353|-0.00012005|-0.00004326|-0.00018185|0.00095480|0.00056790|0.00027445|0.06165051|-0.00402667|-0.00636552|0.00051833|-0.00070981|-0.00766581|-0.03727276|-0.00643203|-0.06723934|-0.05445614|0.00264918|0.00225690|0.02366836|-0.00041496|-0.00086924|0.00005181|0.00014247|0.00028862|-0.00016191|-0.00008619|0.00007873|-0.00003946|0.00019929|-0.00013892|-0.00004222|-0.00093933|-0.00001357|0.00049241|0.00135448|-0.00105389|-0.00022812|0.00005163|0.00003390|0.00002391|-0.00001558|-0.00000094|-0.00000155|0.00014312|0.00018187|0.00026042|0.00097494|-0.00102599|-0.00176617|-0.00017185|0.00027302|0.00006085|0.00108849|0.00169216|-0.00003965|0.00162094|0.07740919|-0.00065738|-0.00135751|0.00105171|0.00077493|0.00144842|-0.00226345|-0.01697428|-0.05496772|-0.33376508|-0.00008695|-0.00169020|-0.01290457|-0.00003584|0.00061197|0.00007153|-0.00040041|-0.00026421|-0.00000653|-0.00007315|0.00010954|-0.00002470|0.00009083|-0.00009726|-0.00000240|-0.00052207|-0.00028449|0.00000424|0.00012291|-0.00037666|-0.00008816|0.00004451|-0.00003711|0.00000357|-0.00007316|0.00001422|0.00001042|-0.00002346|0.00010889|-0.00000957|0.00015534|-0.00015596|-0.00028045|-0.00002247|0.00021938|0.00039298|0.00022868|-0.00031834|0.00195017|0.01997204|0.05787959|0.35822897|0.00065647|0.00123393|0.00063259|-0.00455567|0.00003988|0.00257327|-0.28169955|-0.05699418|0.10663697|-0.01889308|-0.00752605|0.01167994|-0.00343836|0.00337985|-0.00187158|-0.00028907|-0.00111427|-0.00012840|-0.00030352|-0.00014197|0.00015303|-0.00022774|0.00002764|-0.00005326|-0.00022726|-0.00010008|-0.00023809|-0.00033413|-0.00110434|0.00021722|0.00009639|-0.00012958|0.00007687|-0.00017973|0.00003725|-0.00003164|0.00066713|-0.00034401|-0.00044478|0.00027341|0.00023076|-0.00004054|-0.00012331|-0.00019075|-0.00047860|-0.00034327|-0.00059893|-0.00016797|0.00465284|0.00132088|-0.00011802|0.30355297|-0.00063750|0.00286456|0.00111144|-0.03113802|-0.00449340|0.01461504|-0.05610532|-0.07440172|0.02657166|0.01800067|0.00639154|-0.00981837|0.00214218|-0.00268675|0.00155508|0.00082295|0.00122384|-0.00000035|-0.00011611|-0.00017076|-0.00008956|-0.00005447|-0.00012251|0.00028086|-0.00278943|-0.00006512|-0.00061185|0.00098448|-0.00707452|-0.00021978|0.00021539|0.00010377|-0.00004550|-0.00009362|-0.00000457|0.00000212|0.00081103|-0.00053445|-0.00031753|0.00014975|0.00034245|0.00039348|0.00008131|0.00003690|-0.00055114|-0.00034956|-0.00154835|0.00012573|0.00732272|0.00243695|-0.00269006|0.06176857|0.07684286|-0.00020418|-0.00073708|0.00068934|-0.00597832|-0.00129889|0.00212157|0.11106985|0.02831235|-0.11371632|-0.01507380|-0.00485158|0.00701247|-0.00298757|0.00148969|-0.00058211|-0.00087448|-0.00092042|0.00006918|-0.00014451|0.00032728|-0.00005202|0.00012088|-0.00022277|0.00002931|-0.00072255|-0.00018834|0.00017000|-0.00127302|-0.00084952|-0.00020900|-0.00005815|-0.00006366|0.00002057|-0.00000672|0.00001322|-0.00000187|-0.00017286|0.00001383|0.00023214|-0.00012866|0.00013306|0.00003749|-0.00025467|0.00018992|0.00011207|0.00015609|-0.00004142|0.00010761|0.03375168|0.00883220|-0.01445177|-0.11752694|-0.02985557|0.11707106|0.00055872|0.00033105|-0.00007797|-0.00475021|0.00078284|-0.00261196|-0.00152395|0.02419061|0.01530063|-0.06745664|0.03793505|0.02307998|0.00778076|-0.02720895|-0.01771689|0.00165809|0.00054380|0.00046765|0.00051466|-0.00022881|0.00095767|-0.00041638|-0.00009894|-0.00006485|0.00096767|-0.00088888|0.00134476|-0.00544453|-0.00241134|-0.00017028|0.00004809|0.00000366|0.00009364|-0.00004319|0.00001928|-0.00002801|0.00010344|-0.00003550|-0.00013293|-0.00002754|0.00013556|0.00026397|-0.00003932|-0.00009918|0.00000971|0.00056011|0.00108002|0.00014380|0.00211372|-0.00096955|0.00029757|-0.00106752|0.00039952|-0.00018761|0.06718533|-0.00006046|-0.00018061|0.00035523|0.00229011|-0.00072875|0.00115261|0.00066418|-0.01234068|-0.00816335|0.03698167|-0.26376104|-0.12413570|0.00269212|-0.01620306|-0.00916883|0.00204118|0.00084036|0.00045117|-0.00057829|-0.00084440|0.00104839|-0.00031111|0.00061496|-0.00010956|0.00044608|-0.00079792|0.00098079|-0.00249245|-0.00227992|-0.00053423|0.00021218|-0.00008669|0.00003446|-0.00019493|0.00006028|-0.00001200|0.00004256|0.00001697|-0.00002616|-0.00003390|-0.00003870|-0.00014871|-0.00002593|0.00005899|-0.00009814|-0.00010328|-0.00070469|-0.00012967|-0.00051811|0.00116541|0.00059375|0.00071699|-0.00060506|0.00042609|-0.04007588|0.28583513|0.00014364|0.00058994|-0.00047641|-0.00263501|0.00191902|-0.00070093|-0.00130458|0.01540561|0.00776531|0.02358588|-0.12740004|-0.13422913|-0.00155807|0.00531678|0.00253833|0.00028640|-0.00027778|0.00059280|-0.00009038|-0.00050725|-0.00001047|-0.00072728|0.00024620|-0.00008787|0.00079610|0.00071312|-0.00023419|-0.00023062|0.00012800|0.00002876|0.00003520|-0.00005854|-0.00000326|-0.00003883|0.00003087|-0.00000329|0.00003010|-0.00005254|0.00003937|-0.00001205|0.00002918|0.00027711|0.00000549|-0.00004495|0.00024238|0.00015782|0.00058106|0.00003991|0.00043307|0.00026328|0.00165739|-0.00040759|-0.00006478|0.00000981|-0.02400922|0.13500710|0.14110032|0.00018791|0.00013068|0.00031542|-0.00046264|-0.00002114|-0.00022729|0.00571306|0.00442152|-0.03040669|-0.06621419|-0.01066857|0.04992743|-0.00641119|-0.00856261|0.03045022|0.00041853|-0.00110134|-0.00023435|0.00062760|-0.00048366|-0.00157864|-0.00032128|-0.00048951|0.00013138|-0.00006217|-0.00051491|-0.00111393|-0.00264281|0.00011286|-0.00002503|0.00002007|-0.00010583|-0.00007612|-0.00009965|0.00004986|0.00000412|0.00004571|-0.00000634|-0.00009947|-0.00009704|0.00003086|0.00009741|-0.00000795|0.00021080|0.00008895|0.00032780|0.00048263|0.00029566|-0.00407470|0.00431940|-0.00269213|0.00178731|-0.00114692|0.00049186|-0.00033114|-0.00109316|0.00577657|0.07199491|0.00015807|-0.00018291|0.00032195|-0.00025036|-0.00023548|0.00106794|-0.00455744|-0.00200959|0.01681894|-0.00995538|-0.07574211|0.06200777|-0.00693639|-0.00579268|0.02199361|0.00193742|0.00039191|0.00009569|-0.00007138|-0.00171668|-0.00082635|-0.00123352|0.00057026|-0.00019121|0.00112330|-0.00003803|-0.00118030|-0.00215318|-0.00196833|0.00053920|0.00009749|-0.00010867|-0.00005892|-0.00011495|0.00003866|0.00000632|-0.00004011|0.00006316|-0.00015080|-0.00003671|0.00014572|-0.00013752|0.00015909|-0.00033761|-0.00054634|0.00021409|-0.00032515|-0.00032227|0.00212912|-0.00145054|0.00124993|-0.00051019|0.00141001|-0.00070758|0.00619944|0.00989338|-0.03175839|0.01400920|0.07710455|-0.00003781|0.00034052|-0.00074623|-0.00043012|0.00024180|-0.00044570|0.00192936|0.00105944|-0.01133060|0.04685479|0.06070388|-0.31458462|0.00226725|0.00088085|0.00375634|-0.00103455|0.00035749|0.00029565|0.00057900|0.00061980|-0.00001222|0.00006833|-0.00048343|0.00000280|0.00002559|0.00033126|0.00003632|0.00051281|-0.00013709|0.00000999|-0.00010413|0.00008001|-0.00003488|0.00011128|-0.00003130|0.00003265|-0.00001758|-0.00002850|0.00006027|0.00002727|-0.00000181|0.00024006|0.00016513|-0.00029504|0.00037911|0.00000540|0.00030407|0.00018238|-0.00219117|0.00198465|0.00042860|-0.00045107|-0.00042958|0.00134515|0.00370562|0.00347730|-0.01853164|-0.05214906|-0.06899155|0.33917827|-0.00026694|-0.00006981|-0.00015079|0.00012057|0.00168580|-0.00025684|0.00015291|0.00023711|-0.00011222|0.00191483|-0.00013395|0.00068179|-0.00281309|0.03409681|-0.00594506|-0.11994896|0.10785285|-0.02064422|0.01431528|-0.02140206|0.00380928|-0.00317076|-0.00420920|-0.00002426|-0.00050141|-0.00018776|0.00023763|-0.00717630|-0.00028055|-0.00096709|0.00163813|-0.00039660|0.00039411|-0.00016296|0.00026500|-0.00007607|-0.00005513|0.00003248|0.00011801|0.00001815|-0.00001235|-0.00001389|0.00001660|-0.00000195|0.00005536|-0.00045222|-0.00001034|-0.00002513|0.00002392|-0.00005745|0.00002020|0.00004354|-0.00010816|0.00002286|-0.00036871|-0.00053812|-0.00024076|-0.00037353|-0.00013209|0.00013433|0.11637033|0.00012601|0.00001056|0.00008633|-0.00018942|0.00001611|-0.00028530|0.00006232|-0.00013649|0.00000644|-0.00003697|0.00047618|-0.00072967|0.00055409|0.00213192|0.00106590|0.10468188|-0.32940460|0.04877904|0.01364718|-0.01824171|0.00470498|-0.00517880|-0.00198782|0.00141109|0.00010432|0.00041494|-0.00072347|-0.00030183|0.00188439|0.00145838|0.00123332|0.00044356|-0.00069817|-0.00067644|0.00033880|-0.00001426|0.00002494|-0.00002410|-0.00004610|-0.00001786|-0.00000077|0.00000207|-0.00000228|0.00001015|-0.00000963|-0.00000123|0.00002581|0.00000528|0.00000133|0.00000840|0.00001168|0.00001272|0.00003259|0.00000757|0.00038496|0.00011155|-0.00008490|0.00037833|0.00024769|0.00001193|-0.11553576|0.34462277|0.00037185|-0.00004075|0.00017434|0.00032264|0.00011071|-0.00174536|-0.00016984|-0.00028199|0.00001182|0.00045210|-0.00027560|-0.00440032|-0.00145551|0.00288134|0.00852307|-0.01970555|0.04891583|-0.06237526|-0.00169143|0.00256970|0.00607129|0.00010104|0.00146484|0.00869030|0.00030866|-0.00071227|-0.00413874|-0.00140259|0.00146734|0.01110889|0.00016289|-0.00079269|-0.00434401|0.00005289|0.00004137|0.00048446|0.00001367|-0.00007014|-0.00008442|-0.00002212|-0.00000661|-0.00000093|0.00000996|0.00002082|0.00000968|-0.00029528|-0.00001407|0.00001187|-0.00002557|0.00000594|-0.00001851|-0.00003713|0.00002248|-0.00000413|-0.00051653|-0.00079002|-0.00003500|0.00081663|0.00052767|-0.00021915|0.02277454|-0.05509011|0.04254998|-0.00005275|-0.00006872|-0.00012482|0.00019292|-0.00122429|0.00012572|-0.00038447|0.00008157|0.00006953|0.00002587|-0.00010980|0.00005082|-0.00019275|-0.00010268|0.00002605|-0.00173019|0.00296904|-0.00097301|0.01333010|0.01371791|-0.00186454|-0.16747648|-0.14300965|0.01581457|-0.03118847|-0.02964970|0.00295786|-0.00517497|0.00172050|-0.00108452|0.00099225|0.00039653|0.00021042|0.00002163|-0.00014048|0.00000315|-0.00005159|0.00002526|0.00006324|0.00001692|0.00001310|0.00001337|0.00000187|-0.00000102|0.00003037|-0.00002404|0.00002789|-0.00003323|-0.00000783|-0.00004140|-0.00002770|-0.00004783|-0.00015945|-0.00001918|-0.00002143|-0.00006146|0.00000411|-0.00002461|-0.00003552|0.00002933|0.00067572|0.00072919|-0.00006531|0.19112012|-0.00003359|-0.00001865|-0.00003603|0.00007604|0.00028017|-0.00001337|0.00003491|0.00001539|0.00001253|0.00004270|0.00009496|-0.00028016|0.00082145|0.00036260|-0.00001289|0.00408589|-0.00430289|0.00203894|-0.02080765|-0.01834752|0.00304831|-0.14435627|-0.28088822|0.02721147|0.00374571|0.01445453|-0.00247123|0.00282440|0.00237783|0.00168499|-0.00106377|-0.00002226|-0.00065193|0.00080629|0.00036480|0.00004190|-0.00001969|0.00000454|0.00001605|0.00001233|-0.00000179|-0.00002089|0.00000265|-0.00001233|0.00000636|-0.00003681|0.00000484|0.00001569|-0.00000886|-0.00000140|-0.00000784|-0.00001415|0.00002172|-0.00000837|0.00001125|-0.00002550|0.00001901|0.00004786|0.00004242|0.00000531|-0.00109390|-0.00097993|0.00004620|0.15492318|0.28657669|0.00006087|-0.00007733|-0.00001898|0.00004818|-0.00013810|0.00001020|0.00002759|0.00000640|-0.00013145|0.00022609|-0.00023477|-0.00136884|-0.00024731|-0.00018984|-0.00019733|-0.00110684|0.00196509|0.00704672|0.00344303|0.00492770|0.00813627|0.01624944|0.02720435|-0.05690120|-0.00245945|-0.00405639|-0.00221761|-0.00161433|0.00155660|0.01196125|0.00044900|-0.00057332|-0.00375044|-0.00015252|-0.00000944|0.00034111|-0.00000055|0.00002067|-0.00000817|-0.00000087|0.00003680|0.00001369|0.00000538|0.00001850|0.00000077|0.00000850|0.00004211|-0.00001672|-0.00002228|-0.00003376|0.00001562|0.00002574|0.00001619|-0.00001056|-0.00014874|-0.00021050|0.00002071|0.00020705|0.00024218|-0.00004254|0.00020821|0.00013091|-0.00026987|-0.01520621|-0.03064407|0.03738735| 158.08440 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 82.8041 105.9770 153.1457 190.7255 232.4305 264.8191 316.1606 394.0140 432.3706 457.6920 486.2078 558.4112 606.1840 657.8481 666.0701 716.8560 750.6674 817.5115 850.6799 878.4827 969.6838 1016.0522 1041.4037 1049.5162 1067.6518 1084.4878 1121.7330 1189.3014 1206.0044 1225.0269 1238.5105 1297.2447 1314.7389 1350.3714 1364.9630 1402.9185 1448.8379 1471.4989 1480.4579 1493.8436 1556.9655 1559.6052 1623.9529 1635.4475 1640.2590 1648.6568 1653.4626 1775.0559 1816.8607 2603.3489 3202.3759 3208.7245 3222.8775 3242.6471 3256.2364 3267.6990 3274.7508 3285.6473 3383.8686 3388.0854 5.0187 2.7119 6.8725 3.9022 2.4458 1.0600 3.2900 3.5940 4.5608 3.9304 3.6942 4.8337 6.5270 6.3302 3.7418 3.3160 5.2403 3.8593 2.3962 2.8691 2.1278 3.0133 1.5574 2.7073 1.6018 1.3954 1.6259 1.8164 2.4792 2.8981 2.2892 1.8734 1.4227 1.5604 2.6972 1.4000 1.4381 1.8092 1.3255 1.6777 2.6241 1.5372 1.7422 1.3231 1.0690 1.1603 1.1128 6.7476 6.3408 12.6983 1.0386 1.0663 1.0707 1.0863 1.0945 1.1002 1.1053 1.1028 1.0942 1.0936 0.0203 0.0179 0.0950 0.0836 0.0779 0.0438 0.1938 0.3287 0.5023 0.4851 0.5145 0.8881 1.4131 1.6141 0.9781 1.0040 1.7398 1.5197 1.0217 1.3046 1.1788 1.8328 0.9951 1.7569 1.0758 0.9669 1.2054 1.5138 2.1246 2.5624 2.0689 1.8574 1.4490 1.6764 2.9608 1.6234 1.7786 2.3081 1.7117 2.2058 3.7479 2.2029 2.7071 2.0850 1.6946 1.8582 1.7926 12.5262 12.3322 50.7061 6.2753 6.4683 6.5523 6.7301 6.8372 6.9217 6.9837 7.0145 7.3822 7.3963 1.0222 0.9405 6.3006 4.0717 0.6609 0.2956 4.6813 5.6768 3.0465 0.3630 0.2235 0.6857 0.1487 2.5277 5.3000 2.9661 4.2630 5.2712 5.5638 4.3771 2.0745 0.1351 5.7365 4.7662 5.1859 0.2901 5.2056 15.6982 3.8105 13.8114 6.6445 1.7829 1.3054 0.6392 0.8643 1.2937 4.9730 5.7910 1.1779 9.0746 35.7092 9.7738 25.6932 16.4937 3.5040 21.5523 1.1219 30.5985 70.4847 68.5646 26.2831 33.9299 22.6885 10.3605 33.3792 73.0118 43.4860 31.6763 4.5523 12.1362 1.2172 1.5726 3.2517 0.4467 1.4494 0.1324 0.9441 1.6217 2.5339 4.0703 1.4523 5.6750 8.3701 1.6477 4.6387 2.0212 0.8294 18.1793 12.3165 0.5496 1.6513 3.6617 2.8880 5.3634 6.1794 2.0660 4.2331 9.8456 6.9644 5.7537 4.3282 12.3867 6.6620 6.4710 21.8350 9.6868 7.0501 12.7265 6.5761 6.3930 8.6703 1.2882 8.0082 15.0266 18.0620 11.7037 13.0972 10.5175 96.9509 337.9427 65.9954 121.6882 66.2967 139.1651 95.8495 138.9655 77.6151 81.0284 68.8605 96.6519 0.7378 0.7446 0.7444 0.6274 0.6375 0.6291 0.6443 0.4034 0.3199 0.2671 0.5058 0.7280 0.6918 0.1318 0.7162 0.6446 0.4779 0.0763 0.1459 0.6728 0.4510 0.7454 0.4958 0.3387 0.6891 0.7499 0.4081 0.4192 0.2715 0.4148 0.3374 0.2473 0.4878 0.7496 0.3456 0.2423 0.6566 0.1734 0.7482 0.2767 0.4409 0.6580 0.7489 0.6852 0.7300 0.6867 0.5031 0.2313 0.5042 0.3173 0.0675 0.1221 0.3243 0.3187 0.2743 0.3159 0.7409 0.7455 0.3218 0.2958 0.8491 0.8536 0.8535 0.7711 0.7786 0.7723 0.7837 0.5748 0.4848 0.4215 0.6718 0.8426 0.8179 0.2329 0.8347 0.7839 0.6467 0.1418 0.2546 0.8044 0.6216 0.8541 0.6629 0.5060 0.8159 0.8571 0.5797 0.5908 0.4271 0.5864 0.5046 0.3966 0.6558 0.8569 0.5137 0.3901 0.7927 0.2956 0.8560 0.4334 0.6120 0.7938 0.8564 0.8132 0.8439 0.8143 0.6695 0.3756 0.6704 0.4817 0.1265 0.2177 0.4898 0.4834 0.4306 0.4801 0.8512 0.8542 0.4869 0.4565

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 6 6 6 6 6 6 6 6 7 6 6 7 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 14.00307 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

740.65177 3063.13098 3590.32975 0.99998 -0.00190 -0.00595 0.00182 0.99991 -0.01304 0.00597 0.01303 0.99990 1 0.11694 0.02828 0.02412 2.43669 0.58918 0.50267 119.14 152.48 220.34 274.41 334.42 381.02 454.88 566.90 622.08 658.52 699.54 803.43 872.16 946.50 958.33 1031.40 1080.04 1176.22 1223.94 1263.94 1395.16 1461.87 1498.35 1510.02 1536.11 1560.34 1613.92 1711.14 1735.17 1762.54 1781.94 1866.45 1891.62 1942.88 1963.88 2018.49 2084.55 2117.16 2130.05 2149.31 2240.13 2243.92 2336.51 2353.04 2359.97 2372.05 2378.96 2553.91 2614.06 3745.64 4607.50 4616.64 4637.00 4665.45 4685.00 4701.49 4711.64 4727.31 4868.63 4874.70 0.192960 0.202330 0.203274 0.157968 -493.219673 -493.210304 -493.209359 -493.254665 1.519571D-04 MUNgauss RevisionA2.1 retrievium 13-Jun-2022 GDB_13 Smiles: CC1CCC2=CC(=CN=C12)C#N RHF 6-31G(d) (6D,10F) C1 158.084398 |X|Y|Z| 40.785585 20.565951 11.188815

21.093397 9 6 7 8 1

|36.858105| |12.419037|36.858105| |7.384756|12.305649|36.858105| |5.670757|7.694326|12.311634|36.858105| |5.654177|7.939669|7.975721|12.617240|36.858105| |4.180060|5.167920|5.098420|7.256964|13.859058|36.858105| |3.838044|4.552443|4.083751|4.967902|8.045665|13.654301|36.858105| |4.370435|5.180219|4.157412|4.544454|7.033637|7.929329|13.707766|36.858105| |5.970035|7.625216|5.222254|5.208348|7.939302|6.811198|7.990206|14.432214|53.358707| |7.580155|12.603059|7.999118|7.978610|13.684183|8.017847|7.108872|8.472668|19.690908|36.858105| |2.996884|3.386197|3.149542|3.747901|5.147138|7.724006|13.217446|7.770994|7.041116|4.624127|36.858105| |2.550812|2.817084|2.662502|3.109781|3.972179|5.439478|7.389979|5.461993|5.440780|3.624565|16.761372|53.358707| |17.551930|8.792443|6.623970|4.827460|4.480964|3.452064|3.173463|3.533640|6.215707|5.513521|2.570400|3.039855|0.500000| |17.574044|8.788923|5.423333|4.540162|4.933700|3.910672|3.827161|4.609050|8.721387|6.889793|3.021321|3.512075|0.300939|0.500000| |17.535805|8.744514|6.790125|6.057322|5.844953|4.383315|3.903288|4.226241|7.304839|6.854079|3.070005|3.561281|0.301189|0.301297|0.500000| |8.897703|17.568884|8.705059|5.683644|5.945705|4.328257|4.037137|4.754131|9.431779|8.905012|3.106005|3.573182|0.214202|0.212828|0.173248|0.500000| |5.542558|8.799499|17.556508|8.819790|6.587590|4.623331|3.801516|3.862970|6.423553|6.601257|3.000705|3.489859|0.146011|0.123765|0.138038|0.226018|0.500000| |7.128554|8.648333|17.579256|8.653976|5.759421|4.101974|3.386984|3.441829|5.704150|5.767904|2.720697|3.199999|0.203315|0.141899|0.189818|0.190347|0.302813|0.500000| |4.336796|5.637213|8.657284|17.570403|8.758829|6.490602|4.482905|3.955939|5.842183|5.890999|3.565388|4.113803|0.108141|0.100888|0.125793|0.129042|0.223631|0.191469|0.500000| |5.571573|6.327366|8.688565|17.527098|8.877271|6.220514|4.446117|4.048076|6.148161|6.342660|3.492639|4.018137|0.133422|0.123373|0.184138|0.131733|0.175067|0.219123|0.303073|0.500000| |3.529493|4.187964|4.424890|6.464906|8.862372|17.718312|8.866247|5.634791|6.696862|5.651299|7.072405|7.408434|0.083869|0.091139|0.104594|0.099656|0.113935|0.103218|0.179933|0.163741|0.500000| |3.735033|4.197489|3.417575|3.619789|5.035373|5.637911|8.904035|17.722482|12.684101|5.929229|7.148665|7.473378|0.086556|0.113030|0.099700|0.112009|0.089898|0.081226|0.089981|0.091876|0.123817|0.500000| 492.931453 -2426.488982 870.450995 -68.771867 -1131.878400 638.465766 -493.412634 2.000976 4038000000000001 41AADD27A3FFFFFE 414477BCADB6DB6C 40BD580000000001 C028000000000000 4160E251E0000001