Version2.5 2022-07-27T18:14:26Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 17-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(C)C=CC2C3C2C2NC3C12 RHF 6-31G(d) (6D,7F) CC1(C)C=CC2C3C2C2NC3C12 C1[X(C11H15N)] 75 C1 210 CC1(C)C=CC2C3C2C2NC3C12 CC1(C)C=CC2C3C4C1C(N4)C23 CC1(C)C=CC2C3C4NC(C23)C14 InChIKey=XAKXEMKWWUCVRQ-UHFFFAOYSA-N InChI=1S/C11H15N/c1-11(2)4-3-5-6-7(5)10-8(11)9(6)12-10/h3-10,12H,1-2H3 InChI=1/C11H15N/c1-11(2)4-3-5-6-7(5)10-8(11)9(6)12-10/h3-10,12H,1-2H3 CC1(C)C=CC2C3C2C2NC3C12 C01[X(C11H15N1)] 75 C1 210 CC1(C)C=CC2C3C2C2NC3C12 CC1(C)CC[C@H]2[C@H]3[C@H]4[C@@H]1[C@H](N4)[C@@H]23 CC1(C)CCC2[C@H]3[C@@H]4N[C@H]([C@@H]23)C14 InChIKey=MLYKBTPUUPGFDS-VNQPEFDQSA-N InChI=1S/C11H17N/c1-11(2)4-3-5-6-7(5)10-8(11)9(6)12-10/h5-10,12H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+ InChI=1/C11H17N/c1-11(2)4-3-5-6-7(5)10-8(11)9(6)12-10/h5-10,12H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+ 4.793884350893D+02 -2.604470862318D+03 743.5087524016 -479.597259 1-A 1705.0104 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| -15.53833 -11.25937 -11.25935 -11.23794 -11.23444 -11.22965 -11.22097 -11.22030 -11.22027 -11.21509 -11.21255 -11.21253 -1.27616 -1.13661 -1.10960 -1.01692 -0.94775 -0.94047 -0.92697 -0.88124 -0.82665 -0.74621 -0.73041 -0.71693 -0.70502 -0.66797 -0.61677 -0.58851 -0.58472 -0.58061 -0.54369 -0.54329 -0.53851 -0.51732 -0.51037 -0.49489 -0.48730 -0.46755 -0.45227 -0.44980 -0.42979 -0.37822 -0.36561 -0.32590 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.17909 0.21258 0.23997 0.24992 0.27156 0.27438 0.28488 0.29982 0.30100 0.32229 0.33296 0.33682 0.33843 0.34698 0.35136 0.36668 0.36830 0.37506 0.39361 0.39418 0.40632 0.42394 0.42452 0.44934 0.47151 0.48447 0.51081 0.51980 0.53226 0.59090 0.62916 0.68366 0.70541 0.71118 0.73473 0.75695 0.78727 0.79224 0.82022 0.82625 0.86072 0.86164 0.87983 0.89102 0.89814 0.91482 0.91635 0.93508 0.95609 0.96072 0.98309 0.98611 1.00025 1.02465 1.04181 1.05034 1.08323 1.09913 1.10783 1.11846 1.12769 1.14227 1.14799 1.15734 1.16383 1.17499 1.18508 1.19144 1.19185 1.20337 1.20882 1.22733 1.23926 1.25648 1.26061 1.27052 1.28413 1.29049 1.32784 1.35480 1.39956 1.44011 1.44205 1.50235 1.51144 1.57123 1.62311 1.66122 1.71021 1.72905 1.75533 1.78671 1.82050 1.86352 1.89548 1.92775 1.95050 1.95989 1.99488 2.03069 2.03351 2.05200 2.07818 2.09338 2.09995 2.17643 2.17894 2.20065 2.20859 2.25770 2.27462 2.27830 2.32011 2.32694 2.35097 2.38089 2.38366 2.42717 2.44212 2.44487 2.46103 2.47922 2.51259 2.55714 2.60480 2.61411 2.61817 2.65793 2.67412 2.67616 2.68079 2.68907 2.76471 2.79593 2.80439 2.80910 2.85024 2.89605 2.89986 2.94515 2.94615 2.96865 3.01395 3.03901 3.06228 3.07333 3.15647 3.16241 3.21211 3.25638 3.25820 3.33803 3.35179 3.57350 4.39642 4.55709 4.65173 4.73917 4.74985 4.82562 4.85880 4.94509 5.10079 5.16742 5.25263 5.31968 13.74137 -1.3781 -0.0718 0.0004 1.3800 |XX|YY|ZZ|XY|XZ|YZ| -77.0361 -69.8448 -73.2939 4.0201 -0.0009 0.0004 |XX|YY|ZZ|XY|XZ|YZ| -3.6445 3.5468 0.0977 4.0201 -0.0009 0.0004 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -15.5336 -5.4268 0.0026 -0.2091 17.9484 -0.0018 7.3439 -7.3319 0.0043 -0.0024 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1260.5530 -648.8689 -383.7620 32.9923 -0.0018 -0.1026 0.0001 0.0030 0.0038 -334.0303 -269.8318 -192.1430 -0.0051 -0.0102 -4.6218 0 |0.63462218|-0.00992211|0.64896685|-0.04665993|-0.02508251|0.55437809|-0.10852465|-0.00664695|-0.03503469|0.55882245|-0.00520839|-0.09629201|-0.01710004|-0.02894601|0.62059406|-0.03854291|-0.02373224|-0.17637274|-0.00022103|0.01041468|0.52458645|0.00998229|0.00677425|-0.00881430|-0.12605083|-0.02238748|0.04418928|0.61278556|0.00480001|0.00488237|-0.00339495|-0.02417425|-0.11193298|0.03630372|-0.03124143|0.63022893|0.02065769|0.01641560|-0.03565506|0.04022582|0.03002778|-0.14327872|0.05178204|0.03909331|0.59494247|0.00059687|-0.01980643|-0.00358278|-0.11184166|0.01352927|-0.00078832|0.00009650|-0.02757978|-0.00291071|0.90478190|-0.00654523|-0.01427676|-0.01155275|0.00819367|-0.24660496|-0.02138355|-0.00880671|-0.02636013|0.00427527|0.15974604|0.76129440|-0.00228683|-0.03992790|-0.00743352|-0.00152769|-0.02076607|-0.09023056|0.00027399|0.02919095|0.00518430|0.09977579|0.09705832|0.21297223|-0.00007329|0.00319996|0.00092239|0.01118202|-0.00215710|0.00015843|-0.00007490|0.00332657|0.00008134|-0.44903574|-0.24816862|-0.07617462|0.84632367|0.00150815|-0.00481776|0.00257563|-0.03117220|-0.01623460|-0.00659978|0.00202201|-0.00399075|-0.00328594|-0.25633676|-0.34500957|-0.06680408|0.16610634|0.82147776|-0.00018698|-0.00020179|-0.00007389|-0.00388768|-0.00347546|0.00609863|0.00076928|-0.00018266|-0.00089965|-0.07730713|-0.06589785|-0.08190462|0.09677302|0.10905902|0.19217856|-0.00019194|0.00046764|-0.00026743|0.00021161|0.00027548|0.00092721|-0.00028785|0.00016852|0.00020338|-0.02875811|0.00371762|-0.00324136|-0.27170918|0.04052806|-0.01531855|0.69762908|-0.00046167|0.00115949|-0.00021842|0.00041568|-0.00035451|0.00110387|-0.00056956|0.00079372|0.00024954|-0.01839740|0.01529762|-0.00068583|0.01717164|-0.11445571|-0.00313986|-0.00558769|0.69198600|-0.00032966|-0.00093319|0.00023361|0.00094284|0.00109155|-0.00770185|0.00003276|0.00114577|0.00069400|-0.00629867|0.00171341|0.00544768|-0.01860352|-0.00059761|-0.08064265|0.04522470|0.05776297|0.28715618|-0.00007734|-0.00009223|0.00021511|0.00062579|-0.00026499|-0.00013672|0.00009091|-0.00000603|0.00032804|0.00136415|0.00187906|-0.00117980|-0.01219114|0.01407663|0.02415504|-0.13870375|0.04737565|0.05368547|0.62298578|0.00016698|-0.00088496|0.00017371|-0.00111272|0.00203469|-0.00026327|0.00057512|-0.00069918|-0.00016553|-0.00386741|0.00111026|0.00009230|0.00952152|-0.00662205|0.00808201|0.03377617|-0.12489286|-0.06611856|0.11726105|0.53521394|-0.00006541|0.00045218|-0.00040716|0.00006939|-0.00036142|-0.00016832|0.00006990|0.00021982|0.00006543|0.00169755|-0.00069150|0.00159919|-0.00356023|0.00597973|0.00605460|0.07714242|-0.10357581|-0.08009390|-0.20105031|0.05342797|0.52796504|0.00015444|0.00014855|-0.00028437|0.00062219|-0.00044336|0.00018738|-0.00006799|0.00006458|-0.00012330|0.00154581|0.00131872|0.00159718|-0.00789272|0.02168671|-0.02174126|-0.11046068|0.04079067|-0.05294446|-0.07347747|-0.01133221|-0.01618994|0.52859775|0.00054314|-0.00064759|0.00009587|-0.00116127|0.00174877|0.00055679|0.00017353|-0.00068801|-0.00021326|-0.00312744|0.00104561|-0.00098976|0.01033046|-0.00286019|-0.00778056|0.04226844|-0.16916995|0.05316915|-0.02599712|-0.04708694|0.05171412|0.06604924|0.55936635|0.00011079|-0.00039667|-0.00004969|-0.00024155|0.00082677|0.00011858|0.00020801|-0.00053085|-0.00061210|-0.00270312|0.00089444|0.00149207|0.00375212|-0.00394837|-0.00198700|-0.07810367|0.09195408|-0.06403457|0.04423300|-0.00558113|-0.22192617|0.22991309|-0.03716178|0.59828032|-0.00078479|0.00057970|0.00093445|-0.00739658|-0.00203717|-0.00753501|0.00013101|-0.00033803|-0.00044949|-0.00011684|0.00029984|0.00046894|0.00258779|-0.00081345|0.00171345|0.01477442|0.02049102|0.00352758|-0.00930344|-0.01854639|0.01367105|-0.10657676|-0.04236143|-0.01966721|0.41910827|0.00244318|-0.00172476|-0.00082837|0.00385777|0.00139003|0.01375853|-0.00038157|-0.00059275|-0.00026215|-0.00041450|0.00141004|0.00071303|0.00096952|0.00065608|-0.00254946|-0.00984377|-0.01111584|0.00689871|-0.00144325|-0.01606131|0.02396976|-0.05496007|-0.18025448|0.00724300|0.06829073|0.53765020|0.00226690|-0.00069544|0.00012554|0.00262284|0.00399236|0.00715962|0.00009390|-0.00032376|0.00215176|-0.00015728|0.00124200|0.00013799|-0.00037865|0.00033259|0.00034992|0.00327712|-0.00612081|-0.00391233|0.01717034|0.03181170|-0.01882495|-0.02268586|-0.00247083|-0.08387747|-0.01810966|-0.13720864|0.75692186|-0.00184862|0.00163315|0.00165816|-0.00560473|-0.00436070|-0.00207321|-0.00124070|0.00194518|-0.00140544|-0.00021931|-0.00211785|-0.00033637|-0.00096652|0.00042394|-0.00013978|0.00067817|-0.00296344|-0.00012404|0.00858272|-0.00455615|0.00432963|0.00832860|-0.00068890|-0.00286992|-0.11884234|0.00653466|0.02131589|0.39643885|0.00032644|0.00018409|-0.00039733|0.00129458|0.00487510|-0.00028279|0.00057208|-0.00010759|0.00061866|-0.00047543|0.00011294|-0.00005858|-0.00210069|0.00049977|-0.00027852|-0.00569339|-0.01680473|-0.00268956|0.03045301|-0.05299780|-0.00298909|0.02926822|-0.04912035|-0.00433783|0.03226684|-0.11094005|-0.00953062|0.01005603|0.74474271|0.00119494|-0.00030081|-0.00021743|-0.00128252|-0.00089658|0.00764504|-0.00131640|0.00081216|-0.00053387|-0.00010713|-0.00023507|0.00011265|-0.00049234|-0.00000584|0.00081241|-0.00050440|-0.00238895|-0.00238501|0.00028879|0.00575412|-0.00028573|0.01024312|-0.02011911|-0.00390053|0.07847124|-0.00824741|-0.09934028|0.01046788|0.06149088|0.32225698|0.00017058|-0.00036584|-0.00008872|-0.00791556|-0.00264361|0.00413030|-0.00016430|0.00072528|-0.00085353|-0.00004901|0.00062250|-0.00032641|0.00277200|-0.00029250|-0.00140450|0.01501348|0.01855029|0.00613500|-0.11158027|-0.04209792|0.00234631|-0.00316501|-0.00803146|-0.01228941|0.00794326|-0.00419953|0.02184356|-0.09847452|0.04999985|-0.06725056|0.42444293|-0.00024570|-0.00052050|-0.00057120|0.00769297|0.00642156|-0.01281935|0.00280812|-0.00209550|0.00086426|-0.00032829|0.00182679|-0.00030168|0.00020670|0.00004014|0.00262328|-0.00727853|-0.01072615|-0.01055435|-0.05271527|-0.16867106|-0.04427837|0.00732531|-0.00140081|-0.01746035|-0.00018903|0.01328122|0.01056881|0.01061409|-0.11660297|0.00827660|0.04880728|0.47842538|-0.00062179|-0.00051785|0.00203823|-0.00375446|-0.00481125|0.00264651|-0.00163525|0.00030462|-0.00012269|0.00006547|-0.00065137|-0.00034464|0.00100745|-0.00050772|0.00077777|-0.00146444|0.00855965|-0.00454116|0.00212588|-0.03205315|-0.09033957|-0.01126158|-0.02882005|-0.03962845|0.00834202|0.03017284|-0.12975049|-0.01919904|0.01661420|-0.11399191|-0.04575754|0.07058553|0.81063971|-0.02173662|0.00572822|-0.00855526|-0.18438716|0.03235576|-0.00400855|-0.03083700|0.00653261|0.00470796|0.00635222|0.00443881|0.00141399|0.00197942|-0.00168082|-0.00000665|0.00309396|0.00104628|0.00013960|-0.01227784|-0.00569670|0.00238083|-0.01056913|-0.00358845|-0.00657361|-0.10809446|-0.00556822|-0.04695030|-0.11593536|0.02947438|-0.00764874|-0.13302986|-0.01768327|0.04314018|0.64721455|-0.00483700|0.00464109|0.00331225|0.05122768|-0.12328001|0.00308353|-0.01401855|0.00898753|-0.00327241|0.03839087|-0.01460352|0.00225692|-0.00061455|0.00186645|0.00021035|0.00087230|0.00064450|-0.00025663|-0.03801938|-0.00805610|0.01041336|-0.03375384|-0.00267485|-0.02023124|-0.01266568|-0.08916688|-0.00116646|0.06410835|-0.01045853|0.00650269|-0.03285525|-0.08932393|0.00427526|0.00897483|0.66294542|-0.03924765|0.01429424|-0.00322903|-0.00137002|0.00103954|-0.10562806|0.03105308|-0.01088549|0.00153565|0.00615698|-0.00142348|-0.00051320|0.00014105|0.00009637|-0.00009042|0.00011453|-0.00023705|0.00314072|-0.00341553|0.00196443|0.00456488|-0.00950732|-0.00501010|-0.00254223|-0.07224884|0.00667001|-0.13058615|-0.00280571|0.00275042|-0.00722309|0.06532970|-0.00114989|-0.10546049|0.02535802|0.03424755|0.43242585|-0.05978223|-0.00995139|-0.00079560|-0.00103097|-0.01489577|-0.00146198|0.00006601|0.00044929|0.00094370|-0.00158718|0.00054461|-0.00299289|0.00083726|-0.00078149|-0.00013997|0.00014839|0.00028808|-0.00015316|0.00013426|-0.00016743|0.00009753|0.00012773|-0.00008802|-0.00000071|-0.00001814|0.00009920|0.00003251|0.00001483|0.00014164|0.00007159|-0.00020059|-0.00006955|-0.00007202|0.00025691|-0.00160451|0.00001122|0.05755851|-0.01073464|-0.33346177|-0.04156568|0.00056362|-0.00755247|0.00068707|0.00008751|0.00005990|0.00079886|-0.00198471|0.00050166|-0.00283673|0.00096475|-0.00022182|-0.00037454|0.00000678|0.00040046|0.00003263|0.00013285|-0.00024764|0.00014888|0.00021726|-0.00032562|-0.00005616|-0.00007795|0.00060114|0.00008019|-0.00036228|0.00021686|0.00007291|-0.00023216|-0.00008605|-0.00018376|0.00110817|-0.00084578|0.00061013|0.01088001|0.36326075|-0.00074727|-0.03922230|-0.06560817|0.00025083|-0.03399644|-0.00411871|0.00017855|-0.00130811|0.00189527|-0.00444925|0.00008462|-0.00646094|0.00092497|-0.00185648|0.00005213|0.00012022|0.00041123|-0.00023941|0.00007378|-0.00029462|0.00010657|0.00023478|-0.00021003|-0.00008090|-0.00007682|0.00023057|-0.00000852|-0.00008623|0.00016511|-0.00003146|-0.00022887|0.00006840|-0.00000565|0.00129182|-0.00138335|0.00095295|0.00376068|0.04528565|0.06727961|-0.14653544|-0.06558277|0.11534151|0.00910469|0.00721930|-0.01162952|-0.00124261|-0.00069726|-0.00274566|0.00034180|0.00055312|0.00032574|0.00011018|0.00020824|0.00000986|-0.00002916|0.00002976|0.00001003|-0.00004968|-0.00011194|0.00002261|0.00003325|-0.00002597|0.00000142|0.00006945|-0.00013161|-0.00001211|0.00027046|-0.00004127|0.00002310|-0.00057086|-0.00002683|0.00002443|0.00106316|0.00061033|0.00004425|-0.00000792|-0.00008593|-0.00109637|0.15480631|-0.06566796|-0.10996940|0.08718004|0.00537335|0.00268917|-0.00640794|-0.00060900|-0.00022017|-0.00147773|0.00112518|0.00079074|-0.00047166|-0.00028858|0.00027281|0.00010448|-0.00009713|-0.00012927|-0.00007832|0.00003716|0.00016128|-0.00012955|-0.00003537|0.00004445|0.00002092|-0.00000712|0.00007972|-0.00012077|0.00006245|-0.00015053|-0.00028717|0.00010007|0.00030796|0.00061249|-0.00013981|-0.00021160|0.00074461|-0.02128913|-0.01352000|0.02766162|0.07363960|0.11185000|0.11304398|0.08524046|-0.20835856|0.02013990|0.01454818|-0.02213699|-0.00477122|-0.00283057|-0.00617804|0.00092069|0.00189938|0.00159496|-0.00051508|-0.00070814|0.00041664|-0.00003840|-0.00004938|-0.00020834|-0.00022298|-0.00009671|0.00011353|0.00008152|0.00005102|0.00007952|0.00011955|-0.00027258|0.00020246|-0.00028060|0.00006595|0.00038847|-0.00065398|0.00027262|-0.00026696|0.00186891|-0.00011115|0.00065132|-0.00454450|-0.00180615|0.00584343|-0.12482533|-0.09470581|0.22588273|-0.30398286|0.09520768|-0.01659439|-0.01360370|0.00553956|0.00077573|0.00028616|-0.00005536|0.00121621|-0.00022603|0.00136596|0.00074455|0.00028484|-0.00042646|0.00005960|0.00003896|-0.00003579|-0.00012458|0.00003909|0.00025748|-0.00007928|-0.00007213|0.00015830|0.00005512|0.00040564|0.00068430|0.00050851|-0.00080170|0.00001206|-0.00008448|0.00063093|0.00016390|0.00009664|-0.00018279|-0.00193397|-0.00400551|0.00379905|-0.00016453|0.00064470|-0.01814229|0.00750900|-0.00115609|0.32927850|0.09617921|-0.09648747|0.00666000|-0.00823273|0.00210443|-0.00043547|0.00043980|-0.00022316|0.00027533|-0.00123612|0.00022027|-0.00000181|-0.00006110|0.00017593|0.00003958|0.00000552|-0.00009583|0.00004128|0.00007412|0.00005043|-0.00003558|0.00014927|0.00004856|0.00013865|-0.00013610|0.00084120|-0.00006828|-0.00021490|-0.00006104|0.00003326|0.00004000|-0.00003400|0.00004389|-0.00002060|-0.00086081|-0.00126667|0.03597210|-0.01192495|0.00225372|-0.01587193|0.00689478|-0.00226219|-0.10658067|0.09858318|-0.01439020|0.00586124|-0.05968172|-0.03204121|0.01359211|-0.00098593|-0.00107573|0.00045805|0.00198590|-0.00023203|0.00128853|0.00110471|0.00008398|-0.00005562|-0.00001746|0.00006448|-0.00011360|-0.00013260|-0.00004533|0.00008559|0.00004330|0.00005001|0.00022114|0.00008214|-0.00010018|0.00076442|0.00102485|-0.00122016|0.00024357|0.00046336|0.00010112|0.00017273|-0.00050399|-0.00176729|-0.00286897|-0.00767859|0.00533724|-0.00137927|-0.00009870|0.02556110|-0.01189031|0.00299045|0.01858868|-0.00514158|0.06177589|0.00037363|0.00047822|-0.00147853|-0.01946160|0.00863721|-0.00245928|-0.30488733|0.09452642|-0.01010360|-0.00007217|0.00180420|-0.00051950|0.00031474|-0.00041132|-0.00010493|0.00002011|-0.00009601|0.00013681|-0.00005480|0.00021240|-0.00002236|0.00000379|0.00023887|0.00014158|0.00061357|0.00016789|0.00019917|-0.00100908|0.00009635|-0.00021252|0.00049712|0.00095651|-0.00037328|-0.00161730|-0.00384627|0.00437366|0.00003515|-0.00005007|0.00012194|0.00043567|-0.00025764|0.00000511|0.00099614|-0.00011496|0.00066146|0.33101780|0.00028451|0.00011779|-0.00071862|-0.01614966|0.00562479|-0.00123230|0.09620448|-0.09590731|0.00372112|-0.00117376|0.00061210|-0.00038060|-0.00004172|0.00017062|0.00000609|0.00002631|-0.00011587|-0.00003567|0.00018491|0.00013521|-0.00008351|0.00005042|0.00005451|0.00004848|0.00002561|-0.00001872|0.00010374|-0.00046875|0.00006513|-0.00025645|-0.00015401|0.00101686|0.00004905|-0.00110594|-0.00233777|0.00246656|0.00016229|-0.00000620|0.00007715|-0.00015481|-0.00008801|-0.00022354|0.00006249|0.00026303|-0.00006770|-0.10526303|0.09917929|0.00085526|-0.00093459|0.00155559|0.02496528|-0.01109389|0.00134842|-0.01193913|0.00423483|-0.05934375|-0.00032111|-0.00106399|0.00056165|-0.00002708|0.00002127|-0.00004200|-0.00002880|0.00010147|-0.00009349|-0.00002222|-0.00016215|-0.00002197|0.00005547|-0.00003236|0.00007432|0.00015756|0.00000383|-0.00050210|0.00081245|-0.00038087|0.00054437|-0.00003453|-0.00057415|0.00075742|0.00278473|0.00356329|-0.00476542|-0.00003412|-0.00006382|-0.00014802|-0.00024609|0.00011416|0.00034163|-0.00031903|0.00030819|-0.00058357|0.01035270|-0.00690204|0.05942964|-0.00293980|-0.00222517|0.00289348|0.00906078|0.00497969|0.02031706|-0.09965177|-0.01985808|-0.09869318|0.00059614|0.00104824|-0.00027737|0.00002623|0.00007018|-0.00007420|-0.00004013|0.00001411|0.00002868|0.00005371|-0.00001213|-0.00001003|-0.00007972|-0.00011307|-0.00010343|-0.00069336|0.00002788|-0.00009402|0.00022340|0.00000330|-0.00006896|0.00010372|-0.00017448|-0.00006347|0.00141955|0.00055805|0.00030949|-0.00017252|0.00005098|-0.00014573|0.00090554|0.00010719|0.00138698|0.00039417|-0.00024753|0.00019973|-0.01185039|-0.00799660|-0.03258882|0.10360471|-0.00240564|-0.00168485|0.00218481|0.00745835|0.00256896|0.01499550|-0.02015243|-0.07035280|-0.05031031|0.00124960|0.00116525|0.00064377|-0.00036823|0.00013180|-0.00027131|-0.00012415|-0.00016613|0.00006479|-0.00000547|0.00006686|-0.00002619|-0.00004653|0.00010218|0.00011953|0.00003469|0.00049847|-0.00039763|-0.00005575|-0.00016670|0.00012208|0.00000996|-0.00001087|0.00006392|0.00052785|-0.00000987|-0.00083403|0.00000945|0.00048379|0.00030110|0.00024986|0.00077811|0.00109849|-0.00020519|-0.00007123|-0.00028957|0.00469638|0.00293596|0.01402048|0.02384970|0.06866461|0.00490470|0.00354983|-0.00301563|-0.01137086|-0.00602414|-0.02196673|-0.09645001|-0.04833410|-0.29483003|-0.00075965|-0.00180305|0.00096770|0.00031951|0.00064316|0.00063881|0.00003974|0.00006451|-0.00016024|-0.00009081|-0.00005583|0.00003662|0.00017199|0.00006373|0.00020321|0.00060373|-0.00007232|-0.00033561|0.00024103|-0.00023602|0.00045208|-0.00015209|0.00018227|0.00025857|-0.00162366|0.00010625|0.00009448|0.00005989|-0.00008588|0.00041742|-0.00073209|-0.00031566|-0.00179445|-0.00005967|0.00005459|0.00036633|-0.00083209|0.00047621|0.00065818|0.10644614|0.05300636|0.32023400|0.00036610|0.00050447|-0.00115391|-0.00080794|-0.02126589|-0.00385825|-0.05950775|-0.00985008|-0.00193515|-0.00327018|-0.00054887|0.00358046|0.00097125|-0.00116486|0.00000401|0.00011310|0.00028342|0.00032093|0.00016402|-0.00012545|0.00001736|0.00016973|-0.00018318|-0.00013523|-0.00024408|-0.00005992|-0.00000143|0.00001450|0.00017666|-0.00001081|-0.00002875|0.00013185|0.00000226|0.00057441|-0.00172590|-0.00057664|0.00038215|0.00029413|0.00016691|-0.00016679|0.00010242|-0.00016619|0.00004166|0.00014982|0.00011932|0.00381797|0.03591573|0.00564798|-0.00047036|-0.01489457|-0.00104039|0.05861730|0.00040102|0.00003844|-0.00123582|0.00100846|-0.01556574|-0.00382807|-0.01106387|-0.33399817|-0.03739807|-0.00393527|-0.00062329|0.00361422|0.00107511|-0.00079520|0.00037564|0.00001359|0.00046041|0.00016713|0.00025714|-0.00038203|0.00002818|0.00018534|-0.00025913|-0.00021322|-0.00030792|-0.00009914|0.00008995|-0.00035874|0.00026666|-0.00006654|-0.00009635|0.00063612|0.00008347|0.00158632|-0.00091048|-0.00080614|0.00018707|0.00087167|0.00075881|0.00000428|0.00053333|0.00012401|-0.00003692|-0.00001733|0.00009422|-0.00006414|-0.01188468|-0.00183501|-0.00023334|-0.00468397|-0.00138528|0.01201062|0.36417416|-0.00045330|0.00092272|0.00161826|-0.00028616|0.02676975|0.00367478|-0.00226366|-0.03952856|-0.06534590|0.00421127|0.00133204|-0.00364774|-0.00050405|0.00142751|0.00048813|-0.00002928|-0.00015180|-0.00026506|-0.00012154|0.00010752|-0.00006060|-0.00001838|0.00015705|0.00008305|0.00009785|-0.00011756|0.00005108|0.00000174|-0.00004622|-0.00008130|0.00005473|-0.00002304|-0.00003324|-0.00101410|0.00053268|0.00070089|0.00011607|-0.00029213|-0.00056246|0.00003148|-0.00025619|0.00036198|-0.00009307|-0.00000397|-0.00014384|0.00025674|0.00234468|-0.00015970|0.00051697|-0.03473764|-0.00253146|-0.00098026|0.04212084|0.06530605|0.00005235|-0.00035827|-0.00026698|-0.00161680|-0.00130930|-0.00075965|0.00017986|-0.00035306|0.00011804|-0.31620585|0.10711097|-0.01427374|-0.02460158|0.01402294|-0.00148236|0.00040571|-0.00460620|-0.00209497|0.00037715|-0.00002208|0.00021689|0.00000884|-0.00010290|-0.00016843|-0.00009328|-0.00028168|0.00006593|-0.00015064|0.00030504|0.00005906|-0.00010230|-0.00023560|-0.00014947|0.00171335|-0.00022786|0.00003596|0.00030718|-0.00001782|0.00022459|-0.00006610|0.00008474|0.00001368|0.00071969|-0.00015524|0.00025807|0.00073754|-0.00018841|-0.00015693|-0.00005202|0.00005989|0.00004535|0.00035410|0.00010747|-0.00014225|0.33880534|0.00127830|0.00099862|0.00111930|0.03369869|-0.01050537|0.00167266|0.00167883|0.00130731|-0.00057235|0.11057039|-0.11557167|0.00239599|-0.02504150|0.01194541|-0.00203698|-0.00157062|-0.00189900|-0.00236147|0.00030131|-0.00024713|0.00007424|-0.00020593|-0.00039311|-0.00012253|-0.00042782|-0.00029151|-0.00043700|0.00105692|0.00025052|0.00019163|-0.00054433|-0.00036693|0.00025241|-0.00387368|-0.00600874|-0.00140958|-0.00039626|0.00020530|0.00008006|-0.00009921|0.00000002|-0.00015718|-0.00093691|-0.00011149|-0.00073698|-0.00109813|-0.00039266|0.00043513|-0.00011470|-0.00007430|0.00018940|-0.00036836|0.00032372|-0.00009105|-0.11406488|0.11998776|0.00093839|0.00030414|0.00059103|0.00411931|-0.00212795|0.00385532|-0.00057468|-0.00015851|0.00015359|-0.01380269|0.00203068|-0.04797616|-0.00691164|0.00219358|0.00662494|-0.00167912|-0.00268340|0.01329459|-0.00183391|-0.00062541|-0.00037050|0.00191046|0.00055195|0.00014612|-0.00021958|0.00001291|-0.00010567|0.00016381|0.00011066|-0.00026973|0.00007229|-0.00014856|-0.00002104|-0.00047240|-0.00101433|0.00089139|0.00000762|0.00036953|0.00009481|0.00008730|-0.00005228|-0.00026248|-0.00017523|-0.00046473|-0.00010770|0.00004152|0.00034581|0.00015516|-0.00007820|0.00012437|-0.00020188|-0.00004406|-0.00028826|-0.00007096|0.01742438|-0.00001326|0.03326717|0.00021444|-0.00103055|0.00023341|-0.00334987|-0.00033686|-0.00210825|0.00028876|-0.00030322|-0.00027578|0.00846234|-0.03229392|-0.00433522|-0.08091815|0.06473688|0.00537910|-0.00608290|0.03275027|0.00315266|-0.00315566|0.00058322|-0.00125235|-0.00316640|-0.00000233|0.00082016|-0.00024455|-0.00071128|-0.00014605|0.00036933|0.00056762|0.00012145|-0.00024323|-0.00074553|-0.00008575|-0.00047374|0.00030751|0.00000150|-0.00018824|-0.00016452|-0.00039241|0.00001331|0.00004540|-0.00007370|-0.00003708|0.00002779|0.00001116|-0.00002049|0.00001267|-0.00000126|-0.00002735|0.00002023|0.00011877|-0.00013821|-0.00016251|0.00016669|0.00098268|-0.00103809|0.00104796|0.08720159|0.00003222|-0.00121779|0.00027886|-0.00347101|0.00184197|-0.00229722|0.00012590|-0.00028726|-0.00035721|0.00696260|-0.02158718|-0.00322019|0.06166934|-0.35125506|-0.03553868|-0.00211721|-0.00457833|-0.00181366|0.00062987|0.00066726|0.00072548|0.00100460|0.00042044|-0.00017663|-0.00022419|0.00018975|-0.00002407|0.00030952|-0.00006558|0.00002696|-0.00022264|0.00014461|0.00005305|-0.00023988|0.00071568|0.00008681|-0.00017771|-0.00013583|-0.00040749|0.00006434|0.00001781|-0.00004094|-0.00010912|0.00001433|-0.00002215|-0.00009347|-0.00001230|0.00001387|0.00002357|0.00000026|0.00010087|-0.00009707|-0.00011198|0.00015754|-0.00085598|0.00130786|0.00148067|-0.06388697|0.37262579|0.00011764|0.00284371|0.00008416|-0.00254343|-0.00197371|0.01514546|0.00004815|-0.00308157|-0.00092619|0.00112667|-0.00746574|0.00605281|0.00495338|-0.03520620|-0.05183998|-0.00169569|0.00196297|0.00689557|0.00086966|-0.00111355|-0.00090898|-0.00115828|0.00155153|-0.00064608|-0.00000846|-0.00016133|-0.00014336|0.00008505|0.00005521|-0.00000179|-0.00008252|0.00008066|-0.00009885|-0.00007486|0.00014567|-0.00007991|0.00039800|0.00023707|0.00067646|-0.00006407|0.00004107|-0.00019494|0.00005891|-0.00006821|-0.00005337|-0.00008253|0.00008649|-0.00004334|0.00011222|0.00001681|-0.00013697|-0.00061627|-0.00049369|0.00060111|0.00107189|0.00146443|-0.00969925|-0.00265523|0.04073188|0.03516640|0.00003221|-0.00017640|0.00006010|0.00019531|0.00090371|0.00013307|0.00005726|-0.00015210|-0.00009151|-0.00550602|0.00432197|-0.00005153|-0.02063838|-0.03274697|-0.00693810|-0.14932842|-0.13376870|-0.02962262|0.00749674|0.01497264|0.00345022|0.00357264|0.00896422|0.00123676|-0.00105123|0.00008712|0.00075177|0.00007723|0.00157936|0.00024935|-0.00205375|0.00066682|-0.00093689|-0.00033557|0.00036446|0.00009182|-0.00003341|-0.00010466|-0.00008597|0.00000560|0.00002935|-0.00000197|0.00006235|0.00000665|0.00003469|0.00006745|0.00001536|-0.00002248|0.00000865|0.00002639|0.00000503|-0.00004797|-0.00012095|0.00004489|-0.00148954|-0.00094706|-0.00031175|0.00089550|0.00023511|0.00008942|0.16466660|-0.00008133|0.00010885|0.00003414|0.00031457|-0.00015673|-0.00000510|-0.00006529|0.00011972|-0.00001187|0.00097973|0.00042669|0.00009333|0.00869965|0.00779032|0.00187956|-0.13271060|-0.26645531|-0.04484309|-0.00723957|-0.01223178|-0.00150152|-0.01221157|-0.01988414|-0.00490765|0.00430569|0.00083007|-0.00040038|0.00004708|-0.00360803|-0.00047275|0.00258107|0.00101025|0.00146198|0.00047461|0.00066212|0.00024336|0.00002556|0.00002960|0.00003015|0.00002014|-0.00001873|0.00000682|-0.00007530|0.00000294|-0.00004247|-0.00008348|-0.00000473|0.00001878|0.00002741|-0.00001814|-0.00001520|0.00002994|0.00003852|-0.00001570|0.00021013|0.00003244|-0.00000100|0.00022754|0.00195547|0.00024653|0.13433331|0.28861606|0.00003489|0.00001332|-0.00000452|0.00005140|0.00005927|0.00013636|-0.00004074|-0.00001123|-0.00004018|-0.00051775|0.00045732|0.00051955|-0.00114598|-0.00262530|0.00062912|-0.02947651|-0.04495635|-0.05821178|-0.01919052|-0.02913370|-0.00664828|0.01781574|0.02743575|0.00491661|-0.00507370|0.00183287|-0.00055502|0.00003529|-0.00030661|-0.00022603|0.00574439|-0.00143630|0.00026357|0.00010691|0.00023115|-0.00066917|-0.00000273|0.00000133|-0.00000051|0.00001813|-0.00001290|0.00003123|-0.00001169|0.00000133|0.00002019|-0.00000119|-0.00000541|0.00002274|-0.00001640|0.00000550|0.00002761|0.00000079|-0.00001750|0.00000532|-0.00015348|-0.00012585|0.00016298|0.00008827|0.00024644|0.00041392|0.03148187|0.04825347|0.05788599|0.00002351|-0.00018345|0.00015454|-0.00004372|0.00016675|0.00027795|-0.00001145|-0.00007332|-0.00016558|-0.00038520|0.00055397|-0.00016683|0.00039355|-0.00014694|0.00273568|-0.01369447|-0.00735101|0.00453033|-0.29449294|-0.09399976|0.11604559|0.01078581|0.00598824|-0.00168431|0.00057586|0.00026642|-0.00240782|0.00133527|-0.00042770|0.00002685|-0.00920276|-0.00017253|0.00521937|0.00016131|-0.00207647|-0.00187340|-0.00001676|-0.00004851|-0.00007493|0.00001627|0.00002224|-0.00000755|-0.00000631|0.00002873|-0.00000165|-0.00002537|0.00002510|0.00003273|0.00000719|0.00002964|0.00000615|-0.00001506|-0.00009414|0.00002487|-0.00009586|-0.00000761|-0.00025752|-0.00038460|0.00022223|0.00004319|0.00165597|0.00045216|-0.00165977|0.30333051|-0.00010455|0.00030032|-0.00003306|0.00050108|-0.00077069|0.00002317|-0.00034938|0.00040472|0.00005120|0.00077276|-0.00076555|0.00025813|-0.00102554|0.00064205|-0.00440811|0.02478296|0.00847187|-0.00951361|-0.09104467|-0.08894599|0.03277531|-0.00910481|-0.00609188|-0.00084254|-0.00129157|-0.00009327|0.00171970|0.00065621|0.00208163|-0.00032736|-0.02169228|-0.00286574|0.01424386|0.00022131|-0.00453214|-0.00203657|0.00008535|0.00013057|0.00013453|0.00002395|-0.00004842|0.00000677|-0.00012384|-0.00001283|-0.00006751|-0.00016659|-0.00001562|0.00009315|0.00002492|-0.00004729|0.00001016|0.00012559|0.00020519|-0.00007995|0.00009964|0.00018719|0.00044675|0.00046688|-0.00023301|0.00008055|-0.00000628|0.00079290|0.00279195|0.09708935|0.09062685|0.00000868|0.00001787|0.00003612|0.00021804|-0.00017970|0.00011355|-0.00019124|0.00009506|-0.00011906|-0.00001655|-0.00018418|0.00003928|-0.00072214|0.00090739|0.00069257|0.00014793|-0.00048635|-0.00659286|0.10971386|0.03347384|-0.10074699|0.03064953|0.00715633|-0.00754958|0.00150830|-0.00203102|-0.00532336|0.00015973|0.00038917|0.00009127|-0.01643766|-0.00315103|0.00932805|-0.00079209|-0.00407122|-0.00180128|0.00002749|0.00003696|0.00002298|0.00000912|-0.00000765|0.00001059|-0.00003349|0.00000603|-0.00001002|-0.00005715|0.00000447|0.00007887|-0.00001266|-0.00000214|0.00006090|0.00004481|0.00005087|-0.00001420|-0.00001542|0.00004548|-0.00004768|-0.00014830|0.00014296|-0.00004188|0.00130955|-0.00071684|0.00014546|-0.12270056|-0.03437200|0.10613069|-0.00007779|-0.00011123|0.00015107|0.00004666|0.00022275|-0.00023980|0.00006603|-0.00013456|-0.00019396|-0.00044217|0.00047239|0.00021106|0.00087789|0.00082085|-0.00270604|-0.01285497|-0.00593805|-0.00814296|0.01596392|0.00588026|0.00868767|-0.23439664|-0.04681339|-0.16305526|-0.01011312|0.00142924|-0.00891385|0.00131101|-0.00040827|0.00011662|0.00016190|-0.00113892|0.00346072|-0.00038541|-0.00322918|0.00126962|-0.00000124|-0.00007739|-0.00004780|0.00000653|0.00003370|-0.00000844|-0.00002234|0.00003830|-0.00004272|-0.00001060|0.00002839|0.00000769|0.00001497|0.00001869|0.00001458|-0.00002669|-0.00006096|0.00005340|-0.00015499|-0.00007435|0.00023559|-0.00041341|0.00026537|-0.00004892|0.00149161|-0.00025205|0.00204503|0.00001783|0.00067999|-0.00238329|0.23879382|-0.00038648|0.00041887|0.00001099|0.00056249|-0.00076863|-0.00014250|-0.00011093|0.00028306|0.00008496|0.00081084|-0.00072212|-0.00030880|-0.00206199|-0.00025113|0.00386689|0.02117152|0.00420339|0.01775093|-0.00122631|-0.00467674|0.00135833|-0.04591756|-0.06935820|-0.03123755|-0.02098650|0.00162477|-0.02134602|0.00049932|0.00194065|0.00098029|-0.00075194|-0.00052225|-0.00061971|-0.00034953|-0.00584515|0.00078265|0.00010695|0.00017995|0.00016264|0.00002673|-0.00003866|-0.00003307|-0.00014745|0.00002099|-0.00014403|-0.00013899|-0.00002566|0.00003349|0.00002795|-0.00004553|-0.00001725|0.00011283|0.00016636|-0.00007333|0.00017547|0.00029696|-0.00032613|0.00043087|-0.00017970|-0.00002478|0.00086685|0.00127593|-0.00238933|-0.00013386|0.00130264|0.00084117|0.04787102|0.07057117|0.00009976|0.00002677|-0.00006663|-0.00008566|-0.00001359|0.00002155|-0.00003369|0.00002295|0.00001012|0.00013694|0.00007441|0.00005443|0.00022861|-0.00104017|0.00109939|0.00452004|0.00228777|-0.00318720|-0.02675151|-0.00424021|-0.01414524|-0.15617812|-0.03233459|-0.18042913|0.00660102|0.00081215|0.00576730|0.00026271|0.00004960|0.00025260|-0.00062237|0.00325756|-0.00448580|0.00091265|0.00225868|0.00005984|-0.00001130|-0.00001215|-0.00000283|0.00000868|-0.00001942|0.00005291|-0.00000554|-0.00001451|0.00003930|-0.00000512|-0.00000536|0.00000708|-0.00000069|-0.00000384|0.00000906|-0.00000606|-0.00000934|-0.00000301|0.00004399|0.00003554|-0.00009852|0.00020014|-0.00013154|-0.00006802|-0.00083531|0.00104609|-0.00017302|0.00167581|-0.00143246|0.00355145|0.17001634|0.03189127|0.19073810|-0.00061817|0.00026186|0.00024187|0.00096554|-0.00017994|-0.00162192|0.00003343|0.00008221|-0.00007592|-0.00005085|-0.00022817|0.00003140|-0.00012522|0.00012042|-0.00008525|-0.00102713|-0.00027719|0.00009728|-0.00035629|-0.00180854|0.00155856|0.00066397|-0.00352232|0.00921546|-0.07212920|-0.01351927|0.02675932|0.00022925|-0.01553758|0.01580378|-0.00456282|0.00048287|-0.00183561|0.01150705|0.01429017|-0.01533249|0.00004749|-0.00000685|0.00003055|0.00005245|-0.00000164|0.00010588|-0.00024257|-0.00003502|-0.00018687|0.00001910|-0.00004772|0.00018573|-0.00047135|0.00012419|0.00020238|-0.00005935|-0.00005429|-0.00003493|-0.00001612|0.00012400|0.00001863|0.00005720|0.00000372|0.00000244|0.00006718|-0.00015454|0.00017042|0.00026119|-0.00022062|0.00045891|0.00028085|0.00035814|-0.00021512|0.06048376|0.00011984|0.00010795|-0.00004974|-0.00000414|-0.00011157|0.00030159|0.00003375|0.00022800|0.00043507|0.00015819|-0.00020305|-0.00007421|-0.00040195|0.00020314|-0.00028693|-0.00155805|-0.00034900|0.00036941|-0.00304994|-0.00412882|0.00118394|0.00077099|-0.00652552|0.02730148|-0.01749408|-0.13084471|0.12379384|-0.00011909|0.01099504|-0.01561745|0.00093398|-0.00178437|-0.00312101|-0.00002891|0.00057692|-0.00353916|0.00001615|0.00003223|0.00003157|-0.00000107|-0.00002738|-0.00004838|-0.00000079|-0.00001921|0.00001871|-0.00005784|-0.00003088|-0.00011658|0.00007587|-0.00005752|-0.00020529|-0.00000806|-0.00001262|-0.00006798|0.00009109|0.00005540|0.00005298|0.00016028|-0.00008037|0.00003423|0.00002570|-0.00043191|0.00063054|0.00054193|-0.00080152|0.00121197|-0.00005375|0.00083358|-0.00109614|0.02073647|0.12921295|-0.00044107|0.00023677|0.00017769|0.00033766|-0.00040820|-0.00099664|-0.00015367|0.00014725|-0.00073529|-0.00014664|-0.00020532|0.00008382|0.00010244|-0.00001521|0.00005270|-0.00011989|0.00049590|-0.00009980|-0.00092486|-0.00208100|0.00090012|-0.00075400|-0.00264973|0.00762163|0.03295411|0.12144368|-0.28717338|-0.00027010|0.00836294|-0.01104126|-0.00055270|-0.00232547|-0.00854457|0.00623923|0.00703500|-0.00947730|0.00005087|-0.00000298|0.00001204|0.00006083|-0.00005012|0.00014500|-0.00019439|-0.00000681|-0.00015744|-0.00003809|-0.00010454|0.00036758|0.00005633|0.00019779|0.00057658|-0.00007639|-0.00007762|-0.00006054|-0.00003909|0.00011760|0.00000271|0.00000580|0.00003335|-0.00001970|-0.00003849|0.00001233|0.00007761|0.00005171|-0.00007893|0.00042370|0.00065096|0.00084792|0.00001246|-0.03683972|-0.13166249|0.30847897|0.00007333|-0.00001377|-0.00012932|0.00010462|-0.00058335|-0.00008428|0.00005245|-0.00003906|0.00013909|0.00033172|-0.00002447|0.00003917|-0.00007705|-0.00038372|-0.00008606|0.00177224|0.00084976|0.00059717|-0.00019193|0.00117497|-0.00083323|-0.00147296|0.00225176|0.00149515|0.00083266|0.02280037|0.00157855|-0.07352512|-0.14768769|-0.02127618|-0.00176291|0.01560945|0.00294435|-0.00065129|0.00529012|0.00092156|-0.00005554|-0.00000694|-0.00002897|-0.00003233|-0.00000618|0.00001975|0.00008697|-0.00004019|0.00006885|0.00010375|-0.00003051|-0.00005851|-0.00002787|0.00000711|-0.00002256|-0.00007049|-0.00002008|0.00000568|0.00006602|-0.00015423|-0.00000799|0.00011789|-0.00008856|0.00000810|-0.00013853|0.00026572|-0.00012667|-0.00013667|0.00018509|-0.00019870|-0.00014362|0.00012611|0.00015987|0.00142437|-0.00073641|-0.00056154|0.07593736|-0.00000860|0.00004823|0.00010302|0.00039555|0.00136594|0.00021539|0.00002167|0.00008922|-0.00007792|-0.00047729|-0.00027710|-0.00008175|-0.00027932|-0.00009513|-0.00007449|-0.00036851|-0.00264768|-0.00004201|0.00366913|-0.00443826|-0.00274959|0.00175056|-0.00339464|0.00271261|-0.00897172|-0.00979579|0.00262586|-0.08328000|-0.41648786|-0.05777376|-0.01081429|-0.01713405|-0.00948602|-0.00395984|-0.00004277|-0.00010783|0.00007482|0.00006480|0.00004642|0.00001396|-0.00002423|-0.00003910|-0.00006920|0.00003167|-0.00004689|-0.00007439|0.00000953|0.00003652|0.00000542|-0.00002565|0.00003878|0.00006756|0.00006337|-0.00002056|0.00003542|0.00025887|0.00004810|0.00021611|0.00001515|0.00003543|0.00051536|-0.00058068|-0.00021675|-0.00014841|-0.00013610|0.00009304|-0.00007279|-0.00010440|-0.00021720|0.00020645|0.00068842|-0.00030213|0.10095331|0.44875586|0.00004642|0.00006403|-0.00000386|0.00005241|0.00010915|0.00015267|-0.00002742|-0.00004600|-0.00002401|-0.00002405|-0.00003252|-0.00006927|-0.00007110|-0.00008635|0.00020173|0.00042717|0.00009121|-0.00257484|-0.00425872|0.00635460|-0.00176681|0.00519908|-0.00660787|-0.00152993|-0.01256417|-0.03189631|-0.00177598|-0.01227730|-0.06474844|-0.07796857|0.00895517|0.03133843|0.00815499|-0.00037037|0.00089403|-0.00225526|-0.00005077|-0.00003355|0.00001925|-0.00000073|0.00003261|-0.00001508|0.00001417|-0.00003837|-0.00000077|-0.00001400|0.00003589|0.00000455|0.00000049|-0.00003488|-0.00001824|0.00005115|0.00004095|0.00003562|0.00001839|0.00002756|-0.00005235|0.00005088|0.00000235|-0.00006484|-0.00009205|-0.00024369|0.00132721|0.00009091|-0.00007481|0.00024005|-0.00020404|0.00000774|0.00021423|-0.00053433|0.00099056|-0.00029424|0.01513320|0.06435341|0.07707959|-0.00005416|0.00003546|0.00025510|0.00062035|-0.00076760|0.00183790|-0.00063556|0.00038644|-0.00032369|-0.00006510|-0.00023442|-0.00013598|-0.00010356|0.00009000|0.00007047|-0.00094318|-0.00010480|-0.00030844|0.00263046|-0.00102041|-0.01014603|-0.00002939|-0.00153723|-0.00223539|-0.00523341|-0.00077889|0.00232781|0.00342358|-0.00955360|-0.01644812|-0.07004028|0.00713894|0.02666943|0.00827476|0.00990313|0.02266003|-0.00007963|-0.00007655|0.00000799|-0.00037714|0.00025976|-0.00035519|0.00006908|0.00000553|-0.00026205|-0.00031601|-0.00008425|0.00013530|0.00009142|0.00002390|-0.00011672|0.00006212|-0.00000114|-0.00001986|-0.00002665|0.00014432|0.00001734|0.00005027|0.00001027|0.00001719|0.00009420|-0.00008779|-0.00017926|0.00035199|0.00042507|0.00038758|0.00035644|-0.00007218|-0.00047572|0.00280087|-0.00044927|0.00067258|0.00113372|-0.00009064|0.00088027|0.05680015|0.00002904|0.00030777|-0.00014067|0.00007828|-0.00018805|-0.00010849|0.00000752|0.00015184|0.00005275|0.00010813|-0.00025178|0.00000414|-0.00040712|0.00012087|0.00021900|-0.00139317|-0.00005265|-0.00067174|0.00660462|0.00095378|-0.02811836|-0.00269241|-0.00385815|-0.00313729|-0.00017446|-0.00372373|0.00449060|-0.00446234|0.00779588|0.02092425|0.00557694|-0.07793733|-0.06436759|0.00007420|0.00042770|0.00601866|-0.00004208|-0.00005146|0.00006169|0.00009005|-0.00002115|0.00006428|-0.00006715|-0.00005745|-0.00001237|-0.00004871|-0.00002240|0.00000305|0.00001259|-0.00004156|0.00000182|0.00003324|0.00003727|-0.00001663|0.00008408|0.00008998|-0.00000953|0.00015845|-0.00006298|-0.00001196|0.00015531|-0.00022420|-0.00069257|-0.00013545|0.00069640|0.00128229|0.00080609|-0.00042844|-0.00129364|-0.00064000|0.00169293|0.00163203|-0.00071219|0.00082038|-0.00086922|-0.00340462|0.07308318|0.00032503|0.00015312|-0.00072664|0.00001994|0.00049038|-0.00057460|0.00028647|-0.00017747|0.00015079|0.00014415|0.00005686|0.00014654|-0.00025969|0.00005832|0.00011314|-0.00044966|-0.00052213|-0.00047943|0.00148980|0.00053918|-0.00182487|-0.00008747|0.00038631|0.00030203|0.00119316|0.00358084|-0.00593429|0.00248948|-0.00527868|-0.01103743|0.01969669|-0.06141467|-0.34216072|-0.00228067|-0.00193827|-0.00609312|0.00006078|0.00006278|-0.00000160|-0.00023962|-0.00031530|0.00044572|-0.00004974|-0.00001547|0.00034413|0.00015249|0.00002103|-0.00008085|-0.00007321|0.00000474|0.00012028|-0.00003217|0.00001172|-0.00000773|0.00006201|-0.00006428|-0.00002127|0.00005641|-0.00004425|-0.00003021|0.00008886|-0.00012041|-0.00015719|-0.00061435|-0.00055563|0.00007907|0.00016098|-0.00017946|-0.00004420|0.00005938|-0.00091916|-0.00119133|0.00068896|0.00059293|-0.00013509|-0.02307108|0.06505066|0.36828107|0.00056576|0.00144739|0.00064506|0.00007375|0.03395805|0.00459435|0.00054379|0.00184854|-0.00005682|-0.00663804|0.00097657|-0.00063613|-0.00025342|-0.00006383|-0.00006006|0.00021262|0.00010087|0.00018524|-0.00459614|0.00009543|0.00140565|-0.00318754|0.00037826|-0.00135145|-0.00610636|-0.01536472|-0.00095709|-0.00267856|-0.00466783|-0.00043461|-0.00858912|-0.02160129|-0.00588761|-0.06309712|-0.04348937|-0.00748935|-0.00054055|-0.00011054|-0.00057169|-0.00001434|-0.00013205|-0.00008473|0.00018655|-0.00016977|0.00022554|0.00027162|-0.00013910|-0.00019279|-0.00003353|-0.00013791|0.00007165|-0.00079480|-0.00022580|0.00037848|-0.00003807|0.00211093|0.00028418|0.00019058|0.00002515|0.00002837|0.00017633|-0.00003278|0.00000327|-0.00040507|-0.00101001|-0.00093428|-0.00034649|-0.00086336|0.00035965|0.00076537|0.00029908|-0.00003188|-0.00375079|0.00068969|-0.00043067|0.00114468|0.00036115|0.00018305|0.09693890|-0.00150273|-0.00029511|-0.00083946|-0.00156582|-0.02294117|-0.00357842|-0.00176839|-0.00008058|0.00044104|0.00473698|0.00104232|0.00058855|-0.00022353|0.00061582|0.00003128|0.00026193|0.00059133|0.00030172|-0.00183229|0.00087693|0.00206917|-0.00007678|0.00116267|-0.00091817|0.00075649|-0.00432975|-0.00054065|0.00606200|0.00354477|0.00180743|-0.00295314|-0.01302836|-0.00223672|-0.04860770|-0.32229848|-0.04330935|0.00042075|0.00134089|0.00083380|0.00007695|0.00004738|0.00000690|0.00000791|0.00072506|0.00007871|0.00005060|0.00067799|0.00015795|0.00006805|0.00006014|0.00006209|0.00035393|0.00152851|-0.00035001|0.00039240|-0.00138546|-0.00015876|-0.00003593|-0.00010900|-0.00001352|-0.00004658|-0.00007750|-0.00003043|-0.00038759|-0.00048228|-0.00055278|-0.00020216|-0.00015175|0.00010138|-0.00055678|0.00078188|-0.00059201|0.00101358|0.00297290|0.00036948|-0.00015941|0.00074335|0.00053631|0.04571725|0.34846749|-0.00063204|0.00154930|0.00006593|-0.00036868|0.00026692|0.00145691|0.00030173|-0.00123465|-0.00012474|-0.00011067|0.00018308|0.00050908|-0.00008258|0.00004824|0.00021646|0.00020826|0.00028458|-0.00130583|0.00489597|0.00011784|-0.00290925|-0.00517499|0.00128929|-0.00460579|-0.01431089|-0.03446001|-0.00574343|0.00106504|0.00064481|-0.00448379|0.01232612|0.02791724|0.00543540|-0.00820628|-0.04275462|-0.05692524|-0.00071543|0.00026879|-0.00000504|0.00001200|0.00008679|-0.00013675|0.00022334|-0.00003221|-0.00008484|-0.00013902|0.00022899|-0.00012297|0.00003281|-0.00006250|-0.00013056|0.00067723|0.00009458|0.00006145|0.00004453|0.00002707|0.00006540|0.00001997|-0.00000706|-0.00003822|0.00000129|-0.00002887|0.00010026|0.00069860|0.00118729|0.00120233|-0.00109428|-0.00177732|0.00081377|0.00182016|0.00044865|0.00085888|-0.00038545|0.00033446|0.00111927|-0.00186143|-0.00035516|0.00051780|0.01075466|0.04573448|0.06419349| 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| 71.8813 197.7942 264.3929 281.9953 295.5380 304.5093 342.8347 399.8668 432.1069 449.0807 538.1908 589.7261 657.8122 660.4019 756.8431 792.5652 809.2317 852.8530 872.8994 888.9465 940.6180 943.3397 977.8596 989.2502 1022.1205 1024.3814 1035.1592 1074.8015 1079.8366 1116.0929 1135.3001 1136.2409 1144.5655 1173.2858 1181.2965 1234.3666 1244.1002 1264.3376 1283.7595 1301.7427 1310.2561 1334.4025 1360.2246 1362.5785 1412.0651 1444.5118 1461.0260 1468.8084 1503.8797 1516.1281 1549.5654 1562.1551 1572.2819 1606.4754 1623.6022 1632.5587 1636.9426 1651.8378 1660.7399 1924.5337 3194.4290 3197.5125 3208.9432 3253.2133 3260.8134 3268.2296 3270.8240 3295.8474 3296.5147 3299.6987 3311.3965 3341.1213 3352.2257 3364.4976 3686.1087 2.9899 2.6949 1.1527 2.4850 1.1486 2.4404 2.9098 2.7384 3.2734 6.2767 2.9840 3.0955 3.1617 4.9064 4.3035 3.0146 2.2758 3.2429 1.5666 2.7303 2.2301 3.3691 2.3721 2.6492 1.5738 2.4072 2.1756 2.2360 2.3262 1.4331 2.5299 1.2899 1.3023 1.9179 2.2112 1.2875 1.3777 2.1348 1.3582 1.3705 1.8133 2.1547 1.2573 1.3297 1.4148 1.3571 1.9506 3.0021 1.4379 1.5840 1.2376 1.4592 1.2967 1.6197 1.4448 1.0486 1.0508 1.0809 1.1106 7.1403 1.0360 1.0498 1.0713 1.1029 1.1020 1.1030 1.1028 1.0863 1.0890 1.0929 1.0868 1.0963 1.0900 1.0951 1.0741 0.0091 0.0621 0.0475 0.1164 0.0591 0.1333 0.2015 0.2580 0.3601 0.7458 0.5092 0.6343 0.8061 1.2608 1.4524 1.1157 0.8781 1.3897 0.7033 1.2712 1.1625 1.7665 1.3364 1.5275 0.9687 1.4883 1.3736 1.5219 1.5981 1.0518 1.9212 0.9812 1.0052 1.5555 1.8180 1.1558 1.2564 2.0106 1.3188 1.3683 1.8341 2.2605 1.3706 1.4545 1.6621 1.6684 2.4533 3.8159 1.9160 2.1453 1.7509 2.0980 1.8886 2.4628 2.2440 1.6467 1.6589 1.7378 1.8048 15.5819 6.2289 6.3239 6.4994 6.8774 6.9040 6.9415 6.9513 6.9523 6.9726 7.0107 7.0212 7.2104 7.2168 7.3036 8.5989 0.0563 0.2132 0.0460 0.1877 0.1242 0.1330 0.9226 0.0074 0.1995 1.6817 0.2116 4.6056 0.5848 1.6277 1.5425 14.1474 9.9976 2.7443 39.3823 1.4221 19.5555 1.5625 18.2392 4.2210 0.4026 1.5703 12.7323 15.7063 4.8264 0.0966 19.0770 1.2920 0.3963 0.1620 5.2599 2.0176 91.4832 3.3766 5.9033 0.6954 3.6532 13.7610 4.3982 2.1909 1.1420 0.0049 6.6725 4.8596 0.5441 28.9275 4.0161 0.7160 1.9729 1.7754 6.5647 0.0089 2.5497 8.9308 3.1958 2.5938 27.8992 12.0538 60.6920 1.1988 85.1632 18.0838 53.1093 6.5155 92.6181 16.4051 27.1156 63.2119 29.1207 35.2526 6.5263 0.2736 0.9098 0.3083 2.7125 0.5155 2.5802 0.7422 5.5276 1.1080 3.8707 0.7012 8.0673 1.7094 14.6671 0.1402 8.9249 2.2793 1.0809 5.1374 1.7741 5.3045 6.8743 1.1873 9.2716 6.3768 3.4930 6.4514 7.5927 6.8157 6.3009 3.7480 5.1282 0.8194 1.8822 8.9277 0.8070 1.2028 16.8129 4.1417 18.0396 6.3167 1.1096 6.0430 3.0208 12.7491 2.7538 3.3750 1.0939 2.0812 2.0071 1.1086 1.6776 1.6583 8.2717 22.2946 18.1278 3.1210 12.7737 7.8624 51.7394 0.3259 89.1450 123.5684 6.3286 130.0785 30.0625 63.9255 45.3815 36.2568 158.0108 97.8177 178.8598 93.1647 224.1660 114.6957 0.7500 0.7500 0.7500 0.7500 0.4451 0.4913 0.3058 0.7500 0.7480 0.5267 0.7500 0.1593 0.7463 0.0553 0.7500 0.5646 0.7500 0.4115 0.7500 0.7158 0.1916 0.7499 0.3655 0.4576 0.7500 0.6107 0.7500 0.5005 0.0318 0.7500 0.4106 0.7500 0.7500 0.7500 0.1249 0.7500 0.1260 0.7500 0.7500 0.7166 0.3477 0.7500 0.7500 0.1136 0.7317 0.7500 0.4750 0.3036 0.6933 0.7500 0.7500 0.3217 0.2535 0.3311 0.6130 0.7500 0.7500 0.7214 0.7466 0.2034 0.7230 0.0107 0.0813 0.7500 0.7490 0.7500 0.7304 0.2940 0.7499 0.3569 0.7228 0.2502 0.7500 0.0886 0.3178 0.8571 0.8571 0.8571 0.8571 0.6160 0.6589 0.4684 0.8571 0.8559 0.6900 0.8571 0.2748 0.8547 0.1048 0.8571 0.7217 0.8571 0.5831 0.8571 0.8343 0.3215 0.8571 0.5353 0.6279 0.8571 0.7583 0.8571 0.6671 0.0616 0.8571 0.5821 0.8571 0.8571 0.8571 0.2220 0.8571 0.2238 0.8571 0.8571 0.8349 0.5160 0.8571 0.8571 0.2040 0.8451 0.8571 0.6441 0.4658 0.8188 0.8571 0.8571 0.4868 0.4045 0.4975 0.7600 0.8571 0.8571 0.8382 0.8549 0.3381 0.8392 0.0211 0.1505 0.8571 0.8565 0.8571 0.8442 0.4544 0.8571 0.5261 0.8391 0.4002 0.8571 0.1628 0.4823 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 7 6 6 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 14.00307 12.00000 12.00000 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 1171.17160 1804.90049 2245.57028 0.99925 0.03883 -0.00001 -0.03883 0.99925 0.00001 0.00001 -0.00001 1.00000 1 0.07395 0.04799 0.03857 1.54097 0.99991 0.80369 103.42 284.58 380.40 405.73 425.21 438.12 493.26 575.32 621.71 646.13 774.34 848.48 946.45 950.17 1088.93 1140.32 1164.30 1227.07 1255.91 1279.00 1353.34 1357.26 1406.92 1423.31 1470.60 1473.86 1489.36 1546.40 1553.64 1605.81 1633.44 1634.80 1646.77 1688.10 1699.62 1775.98 1789.98 1819.10 1847.04 1872.92 1885.17 1919.91 1957.06 1960.45 2031.65 2078.33 2102.09 2113.29 2163.75 2181.37 2229.48 2247.59 2262.16 2311.36 2336.00 2348.89 2355.20 2376.63 2389.43 2768.97 4596.07 4600.51 4616.95 4680.65 4691.58 4702.25 4705.99 4741.99 4742.95 4747.53 4764.36 4807.13 4823.11 4840.76 5303.49 0.257337 0.266163 0.267107 0.223608 -479.339922 -479.331096 -479.330152 -479.373651 1.458964D-04 MUNgauss RevisionA2.1 retrievium 27-Jul-2022 GDB_13 Smiles: CC1(C)C=CC2C3C2C2NC3C12 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 22.927619 29.894958 16.900466 22.626560 10 6 7 9 1 |36.858105| |12.351828|36.858105| |7.594724|12.352107|36.858105| |7.728124|12.668714|7.727400|36.858105| |5.372607|7.525835|5.371680|14.477845|36.858105| |4.492725|6.034745|4.492442|7.546340|12.808963|36.858105| |4.535459|5.622096|4.117266|5.696594|7.048006|12.662829|36.858105| |4.117604|5.622594|4.535575|5.696986|7.047677|12.662554|12.693147|36.858105| |4.753271|6.814495|5.715903|5.579949|5.665777|7.154502|8.264836|12.433549|36.858105| |4.313703|5.241659|4.313620|4.327613|4.424927|5.651936|8.331930|8.331843|12.650214|53.358707| |5.716117|6.814368|4.753153|5.580063|5.666448|7.154905|12.432843|8.265137|9.642701|17.217945|36.858105| |7.662116|12.394139|7.661877|7.373057|6.333641|6.677951|7.644225|7.644873|12.286571|12.293653|12.286367|36.858105| |17.531773|8.722083|6.927897|5.563362|4.244787|3.808717|4.024784|3.720413|4.515899|5.846774|5.330964|7.034547|0.500000| |17.556615|8.733019|5.495658|6.952132|5.400841|4.673729|4.936908|4.120675|4.494311|5.908159|6.203473|6.912362|0.300748|0.500000| |17.541080|8.741315|6.916513|7.094570|4.895827|3.909514|3.758132|3.505879|3.883796|4.752781|4.368888|5.526635|0.301701|0.301790|0.500000| |6.916287|8.741577|17.540973|7.094497|4.895385|3.909472|3.505711|3.758341|4.368847|4.752735|3.883762|5.526566|0.171016|0.140867|0.207172|0.500000| |5.495596|8.732980|17.556338|6.950710|5.398937|4.673083|4.120268|4.936911|6.203341|5.908184|4.494204|6.912309|0.140989|0.122463|0.140865|0.301785|0.500000| |6.928285|8.722130|17.531745|5.563091|4.244256|3.808420|3.720041|4.024638|5.330314|5.846312|4.515636|7.033883|0.208043|0.140992|0.171039|0.301703|0.300746|0.500000| |6.945566|8.720333|6.944625|17.651647|9.268744|5.494225|4.347275|4.347442|4.295434|4.756421|4.295578|5.387586|0.141572|0.170189|0.210581|0.210564|0.170143|0.141565|0.500000| |4.374064|5.482118|4.373105|9.287729|17.674116|8.806311|5.418004|5.417388|4.364712|4.879907|4.365365|4.664532|0.098599|0.123508|0.117488|0.117470|0.123453|0.098584|0.228111|0.500000| |3.638504|4.538153|3.638404|5.653969|8.988188|17.662531|8.965975|8.966217|5.375677|6.253291|5.375668|4.865437|0.087609|0.106112|0.091196|0.091198|0.106104|0.087604|0.126853|0.229881|0.500000| |3.750732|4.312914|3.344900|4.430306|5.410639|8.523949|17.718958|8.412420|5.956762|9.212558|8.519939|5.465516|0.094723|0.115570|0.088952|0.081508|0.092962|0.085906|0.099972|0.127327|0.220688|0.500000| |3.345106|4.313233|3.750811|4.430787|5.410894|8.525411|8.413109|17.718967|8.519246|9.211019|5.956510|5.465568|0.085911|0.092969|0.081512|0.088958|0.115571|0.094717|0.099980|0.127323|0.220755|0.199959|0.500000| |4.103772|5.702957|5.620593|4.749558|4.703020|5.487330|5.725681|8.478054|17.619762|11.645310|6.317116|8.220767|0.111492|0.104649|0.096928|0.119651|0.184392|0.150724|0.107254|0.106034|0.123985|0.126864|0.203168|0.500000| |4.299141|4.966714|4.299074|3.906929|3.802705|4.479675|5.946713|5.946695|9.208949|25.744153|9.208931|8.156699|0.125909|0.117448|0.096465|0.096463|0.117451|0.125898|0.090229|0.087318|0.103795|0.141737|0.141717|0.211709|0.500000| |5.620629|5.702676|4.103646|4.749613|4.703735|5.487664|8.477903|5.725806|6.317112|11.645274|17.619675|8.220475|0.150742|0.184384|0.119650|0.096925|0.104646|0.111487|0.107258|0.106058|0.123984|0.203189|0.126860|0.131913|0.211711|0.500000| |7.310659|9.143224|7.310461|5.535784|4.703348|4.852842|5.619367|5.619608|9.007609|11.298731|9.007714|17.545967|0.223502|0.175326|0.147388|0.147383|0.175331|0.223477|0.124185|0.103382|0.106312|0.123525|0.123521|0.205176|0.261573|0.205176|0.500000| 479.388052 -2604.469499 971.211315 -69.235933 -1223.106065 743.508806 -479.597259 2.000436 40803FFFFFFFFFFF 418F7D16B0000000 4126E69C22E8BA2F 4102078800000000 C022000000000000 418750769FFFFFFF