Version2.5 2022-07-03T08:45:58Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 28-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCC2NC3C=CC=CC123 RHF 6-31G(d) (6D,7F) CC1CCC2NC3C=CC=CC123 C1[X(C11H15N)] 75 C1 210 CC1CCC2NC3C=CC=CC123 CC1CCC2C31C=CC=CC3N2 CC1CCC2NC3C=CC=CC123 InChIKey=YEHUETCNUHXZNT-UHFFFAOYSA-N InChI=1S/C11H15N/c1-8-5-6-10-11(8)7-3-2-4-9(11)12-10/h2-4,7-10,12H,5-6H2,1H3 InChI=1/C11H15N/c1-8-5-6-10-11(8)7-3-2-4-9(11)12-10/h2-4,7-10,12H,5-6H2,1H3 CC1CCC2NC3C=CC=CC123 C01[X(C11H15N1)] 75 C1 210 CC1CCC2NC3C=CC=CC123 C[C@H]1CC[C@@H]2[C@@]31CCCC[C@H]3N2 C[C@H]1CC[C@H]2N[C@@H]3CCCC[C@]123 InChIKey=BXWHDQQXFLRKKT-LNFKQOIKSA-N InChI=1S/C11H19N/c1-8-5-6-10-11(8)7-3-2-4-9(11)12-10/h8-10,12H,2-7H2,1H3/t8-,9+,10+,11+/m0/s1 InChI=1/C11H19N/c1-8-5-6-10-11(8)7-3-2-4-9(11)12-10/h8-10,12H,2-7H2,1H3/t8-,9+,10+,11+/m0/s1 4.793871843661D+02 -2.581363634445D+03 731.7140065701 -479.6611791 1-A 1799.1904 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| -15.53286 -11.24993 -11.24256 -11.22868 -11.22789 -11.22511 -11.22307 -11.22282 -11.22218 -11.21201 -11.20511 -11.20264 -1.24348 -1.10631 -1.09604 -1.00908 -0.99828 -0.94874 -0.89974 -0.86584 -0.81250 -0.76771 -0.74134 -0.69120 -0.67498 -0.65216 -0.62595 -0.60783 -0.59318 -0.58133 -0.57501 -0.54106 -0.53750 -0.52208 -0.50687 -0.47464 -0.46372 -0.45806 -0.45046 -0.44310 -0.42635 -0.41429 -0.36428 -0.29901 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12593 0.22554 0.23816 0.25324 0.26090 0.27041 0.29210 0.29679 0.30135 0.30704 0.32222 0.32755 0.33647 0.34159 0.34455 0.36514 0.38163 0.38747 0.39069 0.39336 0.41571 0.44092 0.45274 0.46568 0.48528 0.50502 0.51627 0.54046 0.58020 0.65999 0.69750 0.71147 0.72751 0.74700 0.76253 0.78041 0.78689 0.79619 0.80327 0.81632 0.83955 0.85792 0.86617 0.87660 0.89111 0.89831 0.92412 0.92806 0.95177 0.95213 0.97217 1.00699 1.01286 1.02278 1.05057 1.06461 1.07676 1.10120 1.10895 1.11696 1.12244 1.13499 1.14995 1.15598 1.15955 1.17096 1.18169 1.18499 1.19780 1.20223 1.21766 1.22572 1.23623 1.25125 1.26590 1.27819 1.29079 1.30078 1.32066 1.34618 1.35962 1.39103 1.43510 1.43953 1.45030 1.56766 1.60987 1.62463 1.68899 1.73274 1.75809 1.77332 1.78536 1.79804 1.82937 1.85229 1.93059 1.99508 2.01254 2.03296 2.05770 2.06279 2.08146 2.13444 2.16395 2.16794 2.19242 2.22588 2.23221 2.25786 2.25911 2.27517 2.30378 2.32163 2.35801 2.38339 2.38692 2.39926 2.42619 2.45669 2.47899 2.50082 2.51561 2.55230 2.56809 2.57217 2.59662 2.63665 2.65100 2.66551 2.71452 2.74637 2.76849 2.79088 2.80117 2.83967 2.88539 2.89460 2.91359 2.91798 2.94710 2.97324 2.99888 3.03746 3.06377 3.09182 3.11950 3.13277 3.17005 3.19793 3.22686 3.30996 3.41181 3.66613 4.39681 4.53127 4.59412 4.65865 4.71224 4.74656 4.86607 4.90956 4.95819 5.07273 5.17069 5.42814 11.56311 -0.7530 0.6296 -0.5269 1.1140 |XX|YY|ZZ|XY|XZ|YZ| -70.6780 -72.4780 -73.7421 2.6943 0.7720 0.0736 |XX|YY|ZZ|XY|XZ|YZ| 1.6214 -0.1786 -1.4427 2.6943 0.7720 0.0736 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -12.2073 1.1745 -4.6485 -10.3644 -0.0052 -1.5334 4.2158 -5.4829 -4.0888 1.1684 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1379.7313 -540.4106 -467.9479 -9.9328 12.0253 15.4069 4.9995 -2.0988 5.9529 -321.5160 -338.0913 -169.1726 -3.0396 3.9261 7.1726 0 |0.63936022|-0.01815972|0.63496106|0.03180222|0.04432567|0.57904350|-0.10338305|-0.01896750|0.02678236|0.48917852|-0.02124174|-0.13651069|0.05431133|0.03658662|0.67233250|0.02929463|0.04848869|-0.17287279|-0.00653249|0.04213215|0.57664476|0.00951984|0.00309917|0.00460206|-0.13557890|-0.00309739|-0.05044600|0.65972141|0.01771818|0.00250989|0.01698452|-0.00889491|-0.09474328|0.00173569|-0.01250930|0.58247271|-0.02106874|0.00108047|-0.02628433|-0.05314104|0.00035557|-0.14829213|-0.06673958|-0.06776313|0.55210810|-0.00023240|0.00056016|0.00013518|0.00047151|-0.01571358|-0.00883040|-0.09227317|0.01706849|0.01543163|0.54778629|0.00049109|0.00165229|-0.00036431|-0.00524399|-0.00363346|-0.00907949|0.01585052|-0.17618008|-0.04135255|0.07228751|0.58804915|0.00018011|-0.00021660|0.00025678|-0.00439496|-0.03140152|-0.02001711|0.00874968|-0.04322263|-0.11830551|0.03716801|-0.05379198|0.66656696|-0.00195672|0.00123380|-0.00014536|0.00688679|0.01370763|0.01894914|-0.01911195|0.01563674|0.01171806|-0.20844344|0.00138199|0.00036555|0.60282919|0.00024507|0.00072854|-0.00050127|0.00794709|-0.00924987|-0.01442699|0.03171113|-0.00709240|-0.00443175|0.00655477|-0.09159973|0.00305302|-0.03382629|0.47523831|0.00036221|-0.00069970|-0.00015479|0.00218293|-0.02111364|-0.02120066|0.01392188|-0.00462002|0.00081703|-0.00543129|0.00204846|-0.09467483|-0.05478281|-0.01091983|0.68899650|-0.00080417|-0.00116675|0.00063558|-0.00131927|-0.00165821|0.00033086|-0.00314892|-0.00092513|-0.00099407|-0.00627889|0.02756229|-0.01979178|-0.08387587|0.07190229|-0.03389303|0.41350463|-0.00002610|-0.00062315|-0.00108543|0.00029367|-0.00116215|0.00037500|0.00041816|0.00047667|-0.00186653|0.00253859|0.00013129|0.00545756|0.01903448|-0.16282614|0.05778209|-0.18299861|0.64081329|0.00069569|0.00065219|-0.00104297|0.00135037|0.00170791|0.00007818|-0.00068390|-0.00061113|-0.00173317|-0.00644359|0.00478394|-0.00117173|0.00537484|0.06916646|-0.14387833|0.02459030|0.15589420|0.46996429|-0.00013542|0.00191331|0.00064367|-0.01259379|0.01291632|-0.01591016|-0.00467275|0.00129539|0.00171150|-0.00264217|0.00285905|-0.00032638|-0.02585986|-0.00300982|-0.04121374|-0.13420265|-0.03650026|-0.06724591|0.59022341|-0.00002771|0.00113262|-0.00057569|0.00690137|-0.00335395|-0.00164573|-0.00026116|0.00025634|0.00021049|-0.00017043|-0.00195025|0.00192493|0.00929606|-0.00242015|0.01136132|-0.03998712|-0.12905112|-0.08824202|-0.01138309|0.47734201|0.00075302|0.00051622|0.00195240|0.00482218|-0.01290280|0.01518409|0.00264460|-0.00145574|-0.00244553|-0.00202123|-0.00017358|-0.00306302|-0.06156785|0.00582919|-0.05919836|-0.02614425|-0.03829413|-0.12344301|0.00285561|-0.05051769|0.69657881|0.00016441|-0.00016418|-0.00034453|0.00006531|-0.00024822|-0.00121146|-0.00010950|0.00007962|0.00012052|-0.00014613|0.00012205|-0.00042739|-0.00022747|0.00304048|-0.00016241|-0.02260246|-0.00828280|-0.00107766|-0.23667112|0.00937858|0.03244796|0.68225632|-0.00035610|-0.00040698|0.00080894|0.00113427|-0.00248401|0.00487469|0.00115087|-0.00054465|-0.00100930|-0.00015492|0.00083790|-0.00066574|-0.00041987|-0.00493378|0.00052995|-0.03893905|-0.00192536|0.00101627|0.01599757|-0.10867285|0.00866471|0.06153584|0.81955456|0.00021832|-0.00017213|-0.00056699|-0.00027460|0.00072358|-0.00241119|-0.00065311|-0.00005523|0.00016643|-0.00028423|0.00074709|0.00000715|0.00094545|-0.00380202|0.00069177|-0.02521466|0.00039995|0.00515367|0.03040692|0.00867902|-0.10644176|-0.11284828|-0.28997077|0.33036822|0.00033358|-0.00031311|0.00027703|-0.00009565|0.00080386|-0.00036384|-0.00016447|0.00001337|-0.00011350|-0.00013411|0.00076126|-0.00003724|0.00110195|-0.00246294|-0.00003768|-0.00652027|0.00034159|0.00015722|-0.01066259|-0.03128300|0.01779757|-0.25931799|-0.18757655|0.11246986|0.80459837|-0.00034335|0.00022745|-0.00007286|0.00062751|-0.00029066|0.00045358|0.00021218|-0.00000424|-0.00012969|-0.00011867|-0.00061017|0.00042913|-0.00124661|-0.00112071|0.00185154|0.00415990|0.00097339|-0.00173343|-0.00803519|0.01026906|-0.00046633|-0.17806847|-0.41720306|0.18255284|0.09293908|0.73916382|0.00023416|-0.00020444|-0.00006056|0.00003975|0.00076809|-0.00060503|0.00005874|-0.00011817|0.00015563|0.00011020|-0.00012619|-0.00040395|0.00000594|0.00004014|0.00049253|-0.00121002|-0.00124901|0.00057283|0.01024144|0.00338009|0.00413351|0.10594252|0.18039331|-0.16365441|-0.14763693|-0.25916328|0.29110513|-0.00113166|0.00070896|-0.00023175|0.00192807|-0.00315097|0.00165338|0.00048299|0.00011237|-0.00006567|0.00002371|-0.00087807|0.00010501|-0.00015781|0.00244149|0.00463290|0.00090646|-0.00066580|-0.00201974|-0.00414027|0.00331014|-0.00123624|0.02365957|0.00030476|-0.00089462|-0.16036996|0.05076229|-0.00804280|0.96760879|-0.00136665|0.00114261|-0.00007029|-0.00117037|-0.00614161|0.00119232|0.00008837|-0.00018312|0.00062680|0.00019090|-0.00056642|-0.00106985|-0.00361570|0.00186740|0.00166763|0.00179666|-0.00062258|0.00199182|0.00080771|-0.00169956|-0.00359982|0.00857112|-0.03690714|0.01733291|0.07202633|-0.22721307|0.04825458|0.01818757|0.63307909|0.00037596|-0.00021255|0.00000863|0.00102381|0.00158027|-0.00045905|-0.00020066|0.00027741|-0.00024636|-0.00003646|0.00031020|0.00065952|0.00105616|-0.00154542|-0.00201539|-0.00276748|0.00026859|0.00020560|-0.00119300|-0.00504875|-0.00666911|-0.00572507|0.02071686|0.00251933|-0.01590012|0.05156985|-0.09259503|-0.09071740|-0.18083972|0.23107058|-0.00318890|0.00159810|-0.00016510|-0.02170944|-0.02221134|0.01310123|-0.00051449|0.00033781|-0.00005377|-0.00055634|0.00000695|-0.00128027|-0.01170187|-0.01158409|0.00205576|-0.00087433|0.00260471|0.00374902|0.01998741|0.00479824|-0.00705999|-0.00445100|-0.01079411|0.00435706|-0.02178836|0.02859991|-0.00850545|-0.62351661|0.03023265|0.04485012|0.96592603|0.00418067|-0.00250318|-0.00052676|0.00173132|0.01532420|-0.00389124|0.00022588|0.00053493|-0.00173995|-0.00046688|-0.00029478|-0.00002674|-0.01062877|-0.01796190|0.00187197|0.00034291|-0.00338554|-0.00102732|-0.01080781|-0.02173308|0.00593826|0.00375081|0.00008678|-0.00026825|0.03591228|-0.00017501|-0.00002791|0.04116118|-0.13256568|0.01935436|-0.09845276|0.62929540|0.00287493|-0.00111839|0.00031440|0.01475727|0.01387328|-0.00773474|0.00061727|-0.00038383|-0.00085896|-0.00045353|-0.00220128|-0.00233382|-0.01443574|-0.01149224|0.01856293|0.00077171|-0.00412872|-0.00054276|0.01164397|0.01094965|-0.00527749|-0.00035549|0.00099202|0.00241684|-0.01116640|0.00114123|0.01027669|0.04162385|0.02116915|-0.08131628|-0.04672503|-0.14981307|0.23818873|-0.00953078|0.00017487|0.00651824|-0.14071093|0.02407264|0.02951706|-0.03738437|0.00758056|0.00028700|-0.01833728|-0.01935477|-0.01667456|-0.08784637|-0.03559655|-0.00381936|0.00557117|-0.00376941|-0.01785971|-0.10705168|0.04679736|0.00204091|-0.01523947|0.03241204|-0.01017192|0.00339322|-0.00280950|-0.00110829|-0.02236691|-0.03204501|0.01408823|-0.15160945|-0.05384925|0.02357187|0.57031835|-0.01810395|0.01064574|0.00395989|0.02314797|-0.10719562|-0.00119571|0.01150427|0.00070358|-0.00207154|-0.00490855|0.00161031|-0.00637107|-0.02346645|-0.09753548|-0.02973617|0.00753746|-0.10134256|-0.01741612|0.03261891|-0.12613609|0.03119513|0.00663634|0.00322904|-0.00008122|0.00016902|-0.00458525|0.00042430|-0.01018149|0.01123576|0.00152516|-0.05355594|-0.18374875|0.03968133|0.01673784|0.62614675|0.02425502|-0.01056036|-0.00972288|0.03658415|-0.00981723|-0.10823577|-0.01641110|0.00384396|0.01047612|-0.01129892|-0.00038809|-0.00332381|-0.01238416|-0.05974520|-0.12350674|-0.01201340|-0.00531512|-0.00562777|-0.00096962|0.06071208|-0.09603068|-0.00289389|-0.01096395|0.00499619|0.00092662|-0.00228376|-0.00934458|0.00222291|-0.00178974|0.00773962|0.02357862|0.05005483|-0.10904261|-0.02686076|-0.02919419|0.45592416|-0.27390926|0.09030367|0.08027567|-0.00966520|0.00521213|0.00259783|0.00009759|0.00011322|-0.00114493|0.00013946|-0.00001562|-0.00010063|-0.00039478|-0.00012979|0.00002336|0.00026649|0.00010178|0.00015870|0.00003432|-0.00038603|-0.00060412|0.00014155|0.00002888|0.00024213|-0.00002541|-0.00004305|0.00004049|-0.00015743|-0.00015625|0.00006659|-0.00025068|0.00058795|0.00032075|0.00078962|-0.00182406|0.00075043|0.29614757|0.09155614|-0.09819325|-0.03520943|-0.01925814|0.00795161|0.00803924|-0.00005387|0.00062055|-0.00076656|-0.00012485|-0.00016016|-0.00006648|-0.00053997|-0.00041908|0.00061801|0.00065726|0.00008887|-0.00055975|-0.00005464|-0.00073583|0.00049038|-0.00008077|0.00021060|-0.00028051|0.00024619|-0.00011946|0.00002651|-0.00024258|-0.00031550|0.00006988|-0.00046010|0.00071848|0.00034865|-0.00014356|-0.00211412|0.00335460|-0.10114117|0.10054147|0.07793016|-0.03423571|-0.08734564|0.02759656|-0.01295277|-0.01155472|0.00173986|-0.00107105|0.00111038|-0.00018262|-0.00017723|0.00001334|0.00039663|0.00012656|0.00024646|0.00016958|-0.00009843|-0.00001267|-0.00077519|0.00067851|-0.00055433|0.00004948|-0.00022975|0.00030745|-0.00026445|0.00016671|-0.00007507|0.00040233|0.00056794|-0.00017215|0.00097740|-0.00140878|-0.00082715|0.00017014|0.00520855|-0.00362688|-0.08842009|0.03452841|0.09240452|-0.18535523|-0.01774798|-0.14146004|0.00959620|0.00149095|0.01048275|-0.00095028|-0.00115245|0.00189518|0.00013230|-0.00002630|0.00000834|-0.00001028|0.00001947|-0.00018877|0.00024623|0.00019691|0.00012395|-0.00083155|0.00079200|-0.00039947|0.00007260|-0.00017564|0.00025096|-0.00012764|0.00002275|0.00000068|0.00006007|0.00013052|-0.00004202|0.00022840|-0.00028909|-0.00021787|0.00052570|0.00063225|-0.00038146|-0.02145293|-0.00400284|-0.02471090|0.19960177|-0.01794239|-0.06206455|-0.01996060|0.01551920|0.00234555|0.01514611|-0.00201247|-0.00223960|0.00321778|-0.00007119|-0.00050527|0.00037325|-0.00001238|-0.00009661|0.00009589|0.00039852|-0.00027071|-0.00024702|-0.00025455|0.00008258|-0.00092993|0.00006050|-0.00000991|0.00024063|-0.00011985|0.00008682|0.00000108|0.00004269|0.00001719|-0.00002272|0.00010570|-0.00009394|-0.00005027|0.00010856|0.00021975|-0.00061909|0.00932574|0.00128636|0.01170298|0.01890169|0.06046448|-0.13910399|-0.01919541|-0.21509030|-0.02170800|-0.00511813|-0.02120066|0.00381651|0.00515172|-0.00340932|-0.00009520|0.00022908|0.00044571|-0.00060709|0.00021232|0.00027101|0.00052470|-0.00003278|0.00053087|0.00000465|-0.00016263|-0.00158677|0.00026738|-0.00018049|0.00060897|-0.00021538|0.00006367|0.00002156|0.00012227|0.00018529|-0.00001634|0.00010672|-0.00006891|0.00008070|-0.00106427|0.00022188|0.00056019|0.00792087|0.00218383|0.01136723|0.15470665|0.01886848|0.23156949|-0.06445037|-0.03154123|-0.00725222|-0.00138834|-0.01184015|-0.00361549|-0.00000592|0.00054336|-0.00021375|0.00032631|0.00009227|0.00001002|0.00033788|-0.00063433|0.00052871|-0.00004800|0.00023468|-0.00044532|-0.00115272|-0.00062124|0.00072476|-0.00017684|0.00018847|-0.00018707|0.00021558|-0.00006515|-0.00002827|-0.00002763|-0.00000984|0.00004317|-0.00007900|0.00001118|0.00000888|0.00030663|-0.00021506|-0.00070122|0.00659891|0.03370629|0.00692982|-0.00249481|-0.02612057|-0.00466775|0.06260632|-0.03429338|-0.33288627|-0.05779728|-0.00207038|-0.01712471|-0.00498457|-0.00025453|0.00020745|-0.00043728|-0.00020957|-0.00058848|0.00031054|-0.00070009|-0.00013306|0.00053984|0.00152626|-0.00048656|-0.00094232|-0.00034242|-0.00029922|0.00021142|-0.00010440|0.00022651|-0.00023011|0.00020741|-0.00008679|-0.00000902|-0.00009185|-0.00006284|0.00004204|-0.00005703|0.00013803|0.00010764|0.00080039|0.00025586|-0.00031649|-0.00098427|-0.01090445|-0.00273106|-0.00040529|-0.00032770|-0.00094230|0.03700679|0.36097314|-0.00846394|-0.06049746|-0.07352377|0.00309446|0.03232165|0.01047292|-0.00019104|-0.00034441|0.00157947|0.00001759|-0.00005273|-0.00069802|0.00036331|0.00036427|-0.00062737|0.00005534|0.00003292|-0.00023427|0.00084223|0.00002765|0.00036625|0.00009183|-0.00010656|-0.00017176|-0.00001444|-0.00003833|0.00004332|-0.00002860|-0.00009218|-0.00001309|-0.00006055|0.00019046|-0.00010677|-0.00041595|-0.00060020|0.00126607|-0.00214677|-0.01063344|-0.00298029|-0.00160620|-0.02757407|-0.00519382|0.00698669|0.06428326|0.07608907|-0.00086973|-0.01159612|-0.00260282|-0.06569802|-0.03611260|-0.01193911|-0.00147770|-0.02612911|-0.00759220|-0.00407656|0.00093200|-0.00360368|-0.00483489|0.00058860|0.00218572|0.00053884|0.00041274|-0.00043610|-0.00098285|-0.00029824|0.00202463|0.00026272|0.00057908|-0.00015023|-0.00021071|0.00006250|0.00009396|0.00006634|0.00031198|-0.00015023|0.00080786|0.00106912|-0.00046303|0.00364191|0.02997586|0.01100251|0.00006841|0.00002812|-0.00067508|0.00060197|0.00071749|0.00014823|0.00020238|-0.00097833|0.00232393|0.07005980|-0.00319917|-0.02025812|-0.00480105|-0.03477072|-0.31041221|-0.07775756|0.00064469|0.00130710|0.00167603|0.00038090|0.00120440|-0.00003976|0.00127299|0.00056686|-0.00038112|0.00016519|-0.00025247|0.00031987|0.00020968|0.00015820|-0.00124438|-0.00021417|-0.00027519|0.00006534|0.00021540|-0.00008126|-0.00008218|0.00019688|0.00052354|0.00009340|-0.00213071|0.00021053|0.00218949|-0.00149374|-0.01024426|-0.00270941|-0.00065149|0.00090352|0.00003585|0.00090777|0.00071071|0.00014684|-0.00145835|-0.00067190|0.00424101|0.04034634|0.33449703|0.00531728|0.03397186|0.00810490|-0.01129729|-0.07497386|-0.08140194|-0.00196211|-0.02538448|-0.00748333|-0.00250460|0.00005062|-0.00413772|0.00047407|-0.00027708|-0.00210849|0.00011581|-0.00050448|0.00051371|0.00019080|0.00017194|-0.00116048|-0.00012561|-0.00008022|0.00013041|0.00008584|-0.00009245|-0.00000386|-0.00012808|0.00034876|-0.00008079|0.00064288|-0.00146046|0.00087776|-0.00165984|-0.01200566|-0.00430250|-0.00030188|-0.00109472|0.00131787|-0.00076957|-0.00080737|0.00163131|0.00252664|0.00378323|-0.00552157|0.00843026|0.08006679|0.09464739|-0.00411584|-0.00059747|-0.00214994|0.00490743|0.02065408|-0.01627801|-0.06939279|-0.02703146|0.02379081|0.00158997|0.00457744|-0.00442350|0.00039502|-0.00014871|0.00022944|0.00011744|-0.00022763|0.00005277|0.00015010|-0.00004695|-0.00005327|0.00007733|-0.00005681|0.00006556|-0.00001801|0.00002921|0.00002192|0.00000408|-0.00015761|0.00011439|-0.00067397|0.00029270|-0.00021623|0.00057088|-0.00066856|-0.00006929|0.00038876|-0.00024602|-0.00023377|0.00066896|0.00059154|-0.00127587|-0.00007328|0.00013487|0.00005461|0.00164705|-0.00010429|0.00101295|0.06610656|-0.00022130|0.00112420|-0.00066769|-0.00060671|0.00266599|-0.00351561|-0.02645608|-0.22710816|0.13281804|-0.00608279|-0.02624178|0.01901578|-0.00137664|-0.00029047|-0.00061006|0.00043251|0.00035143|0.00035548|0.00010088|-0.00008834|-0.00021311|-0.00010740|0.00010245|0.00006276|0.00007443|0.00000424|0.00005217|0.00003720|0.00018583|-0.00017463|-0.00000962|-0.00063107|0.00012897|0.00048053|0.00028025|0.00051739|-0.00012583|-0.00008074|0.00006045|-0.00008346|0.00012346|-0.00013947|-0.00001261|0.00019897|-0.00027457|0.00065548|0.00154921|-0.00005634|0.03217735|0.24770438|-0.00613073|-0.00136639|-0.00334710|0.00608825|0.02246153|-0.01852267|0.02309229|0.13302000|-0.15965971|-0.00367404|-0.01911210|0.01217399|-0.00089766|0.00006375|-0.00005611|-0.00003068|0.00018241|0.00034536|0.00005964|0.00000864|-0.00020358|0.00010507|0.00000400|0.00013289|-0.00006284|0.00006778|-0.00004168|0.00003182|-0.00034586|0.00015090|-0.00021958|0.00092256|0.00018742|0.00034277|-0.00017585|-0.00027270|-0.00010333|-0.00021198|0.00047253|0.00031810|0.00114654|-0.00179390|0.00006882|0.00004504|0.00027296|0.00102502|-0.00063188|0.00089864|-0.02294830|-0.14192994|0.17579255|0.00065134|0.00015598|0.00246716|-0.01883690|0.00124962|0.01051369|-0.30912367|0.00882023|0.09095824|-0.00159818|-0.00166719|0.00018867|-0.00016954|-0.00031004|-0.00069359|-0.00007466|0.00038085|-0.00008279|-0.00093499|-0.00045417|0.00076938|-0.00004204|0.00046269|-0.00020587|0.00009032|-0.00002285|-0.00002449|-0.00005405|-0.00019065|0.00008971|0.00000953|0.00040755|0.00006254|-0.00217154|0.00105237|-0.00313766|0.00116587|-0.00003657|-0.00110271|0.00059399|-0.00030199|0.00008338|0.00000796|0.00023015|-0.00030752|-0.00050489|-0.00049028|-0.00072484|-0.00317757|-0.00127211|0.00217015|0.33413474|0.00045687|0.00038310|0.00038843|-0.00201212|-0.00020183|0.00104976|0.00579701|-0.06018799|-0.00264380|0.03059988|0.00202390|-0.00825113|0.00136705|-0.00421825|-0.00355713|0.00092112|-0.00045224|0.00052271|-0.00009644|-0.00042504|-0.00007392|-0.00010227|0.00016698|0.00002910|0.00004750|-0.00000448|0.00002333|-0.00000289|0.00013302|-0.00007767|0.00026365|-0.00024918|0.00012691|0.00024302|-0.00048281|-0.00133518|0.00015230|0.00018732|0.00015076|-0.00013511|-0.00014978|-0.00006047|0.00016934|-0.00011009|-0.00014992|0.00007054|-0.00014539|0.00014964|-0.02919696|0.00214904|0.01005589|-0.00965215|0.05985185|-0.00032062|0.00006499|0.00164804|-0.02566210|0.00174563|0.01171562|0.09389275|-0.00350126|-0.09453907|0.01671043|0.00172574|-0.00451777|-0.00126441|-0.00260270|-0.00192549|0.00075639|-0.00012015|0.00027226|-0.00120205|-0.00045144|0.00070127|-0.00004196|0.00054825|-0.00011527|0.00005248|0.00001767|-0.00002002|0.00002022|-0.00021379|0.00012601|-0.00014876|0.00050842|0.00032107|-0.00370442|0.00060231|-0.00403942|-0.00013964|-0.00002341|-0.00056050|0.00003055|-0.00025607|0.00041236|0.00011593|0.00018976|-0.00003064|0.00025482|-0.00053198|-0.00011763|0.02229759|-0.00077406|-0.00770841|-0.10109313|0.00291800|0.09723442|0.00014308|-0.00017401|0.00001258|-0.00186041|0.00174542|0.00090746|0.00400570|-0.00130025|0.00971924|-0.08529151|0.00401729|-0.07680811|-0.00348438|0.00151402|-0.03493608|-0.00418452|0.00081881|-0.00083371|-0.00024011|0.00065312|-0.00061275|-0.00002569|-0.00023504|-0.00009702|-0.00000665|0.00008174|-0.00009715|-0.00008321|-0.00036277|0.00022634|-0.00033527|0.00017422|-0.00091622|-0.00355730|-0.00065509|-0.00033469|0.00005873|0.00003893|-0.00003048|0.00001456|0.00002972|0.00008157|-0.00007679|0.00015174|-0.00004301|0.00054314|-0.00004515|0.00017636|0.00058778|-0.00076309|-0.00068080|-0.00026108|-0.00024572|-0.00009700|0.08651501|-0.00020668|-0.00042726|0.00013181|0.00135580|-0.00579993|-0.00258701|-0.01150197|0.00376419|-0.03130631|0.00535857|-0.06021590|0.02086481|-0.00050573|-0.00103221|0.00525267|0.00261832|-0.00063601|0.00033247|0.00000954|-0.00057433|-0.00011725|0.00001042|0.00029710|0.00009726|0.00010955|-0.00006543|0.00001095|-0.00007436|-0.00004123|0.00007924|-0.00000652|0.00020819|0.00004115|0.00037962|-0.00094204|-0.00091556|-0.00004494|0.00005668|0.00003037|0.00002796|0.00031744|-0.00010670|0.00008477|0.00032524|-0.00015551|-0.00128538|-0.00013478|-0.00133221|-0.00061419|0.00214834|0.00073026|0.00065737|-0.00041413|-0.00030218|-0.00651250|0.06199703|0.00002045|0.00010276|0.00035007|0.00134084|-0.00332605|-0.00020445|-0.00522129|0.00375085|-0.01417075|-0.07969753|0.01869749|-0.31865581|0.00373702|-0.00014832|0.00132292|-0.00083059|0.00016234|0.00010674|-0.00028983|0.00015696|0.00015099|0.00000933|-0.00005536|-0.00008221|-0.00002649|0.00001096|-0.00001039|-0.00004729|-0.00006722|0.00004849|-0.00004740|0.00014257|-0.00001443|0.00053609|0.00016413|0.00037732|0.00000717|-0.00005288|-0.00002811|-0.00005957|-0.00001902|-0.00008623|0.00003031|-0.00007506|0.00013227|-0.00077748|-0.00005326|-0.00081220|-0.00026957|-0.00020188|0.00211085|0.00031385|-0.00078890|-0.00059228|0.08645690|-0.01940435|0.34268509|0.00026727|-0.00065806|-0.00000578|-0.00027394|-0.00014249|0.00038587|0.00468274|0.00998572|-0.00533504|-0.11700831|-0.10454364|0.05320227|-0.01899325|-0.03053220|0.01676118|0.00494870|0.00118424|0.00080806|0.00039590|-0.00091544|-0.00052841|0.00009715|0.00045103|0.00024474|0.00039746|-0.00028670|-0.00000812|-0.00031808|-0.00019016|0.00007631|0.00002424|0.00030673|-0.00067344|-0.00303222|0.00070454|0.00065903|-0.00003520|0.00016409|-0.00001854|-0.00001571|0.00016778|0.00009367|0.00010679|0.00018147|-0.00029927|0.00010164|-0.00006554|-0.00013882|0.00057573|0.00272542|0.00161234|0.00078395|-0.00041445|-0.00087803|0.00659616|0.00987912|-0.00395885|0.12559065|-0.00023268|-0.00055663|-0.00005717|-0.00015803|-0.00019654|0.00038481|-0.01310083|-0.02353051|0.01552434|-0.10676647|-0.23631106|0.09428949|0.00442565|0.00428998|-0.00137415|0.00068078|0.00142432|-0.00053682|0.00013790|0.00018853|0.00014994|-0.00006121|0.00023522|0.00005008|0.00006585|0.00006034|-0.00001542|0.00006534|-0.00004263|0.00002340|-0.00002696|-0.00017403|0.00004059|0.00066843|-0.00010116|-0.00030680|0.00001446|0.00002565|0.00000122|0.00011680|0.00037216|-0.00003361|-0.00001452|0.00073884|-0.00026208|-0.00004586|0.00018366|-0.00032798|0.00098292|-0.00460080|-0.00430439|0.00070206|0.00188685|0.00051842|0.00051113|0.00065596|0.00132494|0.11136768|0.25562491|-0.00001576|0.00013676|-0.00050058|-0.00022586|0.00040032|0.00059230|-0.00972644|-0.01603763|0.01129611|0.05580514|0.09662926|-0.11355276|-0.00072785|-0.00198431|0.00010046|-0.00110844|-0.00048527|0.00077223|-0.00042908|-0.00029883|-0.00002893|0.00001502|-0.00004750|-0.00006672|-0.00001914|-0.00007428|0.00004298|-0.00012378|0.00010596|0.00001671|0.00013069|0.00001425|-0.00000911|-0.00059966|-0.00002404|-0.00094226|0.00000872|-0.00003489|-0.00004322|0.00011012|0.00004498|0.00001358|-0.00033936|-0.00039310|-0.00106544|0.00005973|0.00017477|-0.00005773|0.00029678|-0.00408360|-0.00135102|-0.00028168|0.00129627|0.00142848|0.01768917|0.02880323|-0.01423740|-0.06087706|-0.10429878|0.11696123|0.00037027|-0.00020418|-0.00001631|-0.00159138|-0.00043810|-0.00195330|-0.00352319|-0.00046794|0.00009895|-0.01321185|-0.00186850|0.03048569|-0.13372638|-0.00499815|0.12208604|0.00752242|0.00182353|-0.01470859|-0.00008100|0.00071718|0.00066765|-0.00008186|0.00009043|-0.00008270|-0.00029100|-0.00003087|-0.00002224|0.00015237|0.00031504|-0.00026174|0.00147105|-0.00014292|0.00025967|0.00599629|0.00095945|-0.00944658|0.00009732|0.00002271|-0.00014034|0.00000772|0.00002003|0.00013971|-0.00008847|0.00006196|-0.00008034|0.00042669|-0.00003328|0.00007008|0.00002882|0.00056990|0.00010500|-0.00012806|0.00133054|0.00046162|0.00198728|-0.00020502|-0.00080977|-0.00469057|0.00054573|0.00027831|0.13806085|0.00028331|-0.00043868|0.00014165|-0.00184193|-0.00278596|-0.00318126|-0.00109285|-0.00055093|-0.00050130|-0.00033327|0.00440951|-0.00072041|-0.00527860|-0.06335285|0.00782607|-0.01193585|-0.00549511|0.03640369|-0.00193704|-0.00393598|-0.00048744|-0.00017400|0.00055775|-0.00009449|0.00012028|0.00021470|-0.00012366|-0.00016886|0.00003085|0.00037760|0.00170955|0.00196563|0.00043864|0.01534325|0.00343839|-0.02073320|0.00010958|0.00023335|-0.00015548|-0.00005220|-0.00001223|-0.00003143|0.00013919|0.00008804|-0.00008017|0.00110143|-0.00046477|-0.00062092|0.00011112|-0.00014910|0.00004744|0.00022990|-0.00001779|0.00029519|0.00047241|0.00041654|-0.00017105|0.00045713|-0.00032334|-0.00018413|0.00308800|0.06150264|0.00030203|-0.00011981|0.00005632|-0.00185391|-0.00121116|-0.00169504|-0.00048197|-0.00000376|-0.00044943|-0.00510457|-0.00061158|0.00606497|0.12014645|0.01007315|-0.27356697|0.00426791|0.00805969|-0.01780008|0.00076599|0.00061053|-0.00047539|0.00017068|0.00017897|-0.00043381|-0.00064706|0.00031005|0.00025556|-0.00057064|-0.00002351|0.00081928|0.00244787|0.00088288|0.00146233|0.00961911|0.00130545|-0.01353568|0.00011062|0.00002392|-0.00015392|-0.00004302|0.00001214|0.00005032|-0.00011705|0.00003043|0.00002404|0.00073977|-0.00032061|-0.00038975|0.00006695|-0.00012940|0.00012334|0.00016614|0.00003349|0.00016882|0.00083905|-0.00022884|0.00168494|-0.00115319|-0.00030939|0.00063211|-0.12723316|-0.01755730|0.29603816|-0.00016065|-0.00017701|0.00010908|0.00003309|-0.00090366|0.00003527|-0.00055793|-0.00023676|0.00011920|-0.00039084|0.00267523|-0.00200958|-0.00910775|-0.00321367|0.01360984|-0.17445470|0.20428783|0.09629194|0.01446556|-0.02164097|-0.01228424|0.00238381|0.00020437|0.00062675|0.00033323|-0.00025696|0.00025072|-0.00014779|-0.00013819|-0.00003834|0.00088341|-0.00050993|0.00048702|-0.00048599|-0.00429450|-0.00229711|0.00001661|0.00012770|0.00011597|0.00000482|0.00010784|0.00015117|0.00009377|0.00034173|-0.00012972|0.00008001|0.00002282|-0.00004541|0.00005199|-0.00004167|-0.00004984|-0.00008263|0.00020223|0.00013456|-0.00068333|0.00045492|-0.00029895|-0.00002809|0.00016835|0.00003596|0.00171967|-0.00062090|-0.00112975|0.16689653|-0.00019125|-0.00016267|0.00012343|0.00023916|-0.00039874|0.00017791|0.00042587|-0.00010098|0.00000960|-0.00074679|-0.00185986|0.00001145|0.01147806|-0.01587325|-0.01750920|0.15418103|-0.24010532|-0.13522353|0.01246416|-0.01419525|-0.00649848|0.00067215|0.00422476|0.00082783|0.00090022|-0.00060015|0.00035744|-0.00050574|-0.00054747|0.00046674|0.00115635|-0.00058529|-0.00089739|-0.00217386|-0.00939280|0.00104119|-0.00001797|0.00013549|0.00005030|0.00001595|0.00008854|0.00003282|0.00024254|0.00023879|-0.00020741|0.00005659|-0.00004594|-0.00011325|-0.00002045|-0.00001241|0.00000135|0.00001298|-0.00006924|-0.00005141|0.00014795|0.00005082|-0.00008911|-0.00011074|0.00013176|0.00019444|-0.00093762|0.00347503|-0.00031349|-0.17617667|0.27702011|0.00007591|0.00020983|-0.00018611|-0.00026079|0.00040937|0.00011491|-0.00050342|-0.00010231|0.00014400|0.00051375|0.00200923|-0.00122803|-0.01631308|0.02043983|0.01678943|0.09033230|-0.17289335|-0.16714082|0.02150080|-0.00643301|-0.01009509|0.00117207|0.00076450|0.00209589|-0.00048990|0.00055765|0.00005628|0.00030165|0.00008761|-0.00000352|0.00054753|-0.00001120|0.00116736|-0.00087862|0.00302678|-0.00072718|0.00007828|-0.00012863|-0.00002565|0.00003105|-0.00006492|0.00013310|-0.00009656|-0.00027495|0.00003779|-0.00006772|-0.00002873|0.00008802|0.00005972|-0.00006917|-0.00000293|-0.00005842|0.00016702|0.00013854|-0.00052220|0.00013670|-0.00006036|0.00003523|-0.00036883|0.00001731|0.00036706|-0.00109473|0.00180432|-0.09235977|0.15740886|0.16051213|-0.00127324|0.00127953|0.00034146|0.00089026|0.00009985|0.00055479|0.00005274|-0.00036169|-0.00009974|0.00002440|0.00015397|-0.00058388|-0.00210204|-0.00083812|-0.00359785|0.00255579|0.00016676|-0.02142708|-0.06813621|-0.00413114|0.05209343|-0.00778840|-0.01109172|0.04012125|-0.00607111|0.00229045|-0.00020978|0.00096252|0.00163730|0.00069244|-0.00182158|-0.00052081|-0.00076031|0.00440105|0.00127200|-0.01301605|0.00009851|-0.00009975|-0.00015595|-0.00119444|0.00075660|0.00063398|-0.00080762|-0.00016186|-0.00003131|-0.00019153|-0.00002623|0.00018412|0.00004891|0.00000765|0.00007757|-0.00002072|0.00008640|0.00005851|-0.00022463|0.00005149|0.00002194|-0.00003221|-0.00005588|0.00000622|-0.00032076|0.00046324|-0.00073110|-0.00063107|-0.00009528|-0.00202991|0.08101632|0.00111264|-0.00003924|0.00016543|-0.00158790|0.00151042|-0.00083836|-0.00038724|0.00019077|-0.00003074|0.00018658|0.00094849|-0.00000048|0.00189911|-0.00288893|-0.00066649|0.00085376|0.00459918|-0.02612956|-0.00238679|-0.07729241|0.05570731|-0.00228830|0.00353663|0.00008586|0.00070784|0.00213824|-0.00060318|0.00072841|-0.00119558|-0.00020102|0.00212483|-0.00163909|0.00135280|-0.00999528|0.00102954|0.02463210|-0.00030139|0.00004690|-0.00028341|0.00084931|-0.00027172|-0.00098722|-0.00010766|0.00009889|-0.00019592|0.00001340|-0.00003510|0.00000630|-0.00008159|0.00004931|-0.00011669|0.00005686|0.00001880|-0.00004654|0.00005928|0.00003647|-0.00000720|0.00031489|-0.00009617|0.00013873|-0.00011312|0.00143144|-0.00007126|-0.00075042|-0.00099639|-0.00336043|0.01035045|0.06907198|0.00087633|-0.00089898|-0.00095293|0.00146344|0.00034506|-0.00071867|-0.00016374|-0.00019042|0.00006575|0.00022884|0.00019040|-0.00056588|-0.00132044|-0.00087274|-0.00192239|-0.00419261|-0.00403837|-0.01658004|0.04613452|0.05021478|-0.32138859|0.00407079|0.00390125|-0.00401818|0.00118999|-0.00211484|0.00047722|-0.00038791|0.00059827|-0.00030135|-0.00069591|-0.00007779|-0.00079668|-0.00006617|0.00173853|-0.00499353|0.00039463|-0.00058930|0.00063297|0.00191865|-0.00031284|0.00076152|-0.00020817|-0.00029148|-0.00027392|-0.00027897|0.00010427|0.00022143|0.00006635|0.00000287|0.00011883|-0.00017807|0.00009383|0.00003609|-0.00031272|0.00006899|-0.00000102|-0.00002730|-0.00006801|0.00000882|-0.00022893|0.00052001|-0.00057810|-0.00086742|0.00052940|-0.00282785|-0.04865625|-0.04912992|0.35354633|0.00010494|0.00011460|-0.00017499|-0.00014068|0.00059858|-0.00164479|-0.00044317|0.00011649|0.00038129|-0.00004037|-0.00007340|0.00014730|0.00051704|0.00080630|-0.00022231|0.00142686|-0.00121362|0.00046925|-0.01249743|0.03131280|-0.01149181|-0.14634125|0.12896143|-0.03990459|0.01395248|-0.01766409|0.00682599|-0.00154614|-0.00102211|0.00293441|0.00025082|-0.00078298|0.00026337|-0.00492586|-0.00273920|0.00448912|-0.00006934|-0.00001327|0.00005307|0.00003984|-0.00001902|0.00000619|0.00001425|-0.00002629|-0.00000464|-0.00026796|0.00020001|0.00010738|0.00001179|0.00002520|-0.00004742|-0.00017921|-0.00000582|-0.00016540|-0.00001175|-0.00003682|-0.00005359|-0.00005818|-0.00002424|-0.00000119|-0.00006155|-0.00020086|-0.00010649|-0.00007004|-0.00067743|-0.00110702|0.00113518|-0.00058660|0.00078009|0.14739328|0.00006292|-0.00001338|0.00003092|-0.00008600|0.00008605|0.00022773|0.00001034|-0.00001237|-0.00007347|0.00001084|-0.00001954|0.00010492|-0.00003493|0.00058270|-0.00028647|0.00165096|0.00106380|0.00061429|-0.00306520|0.00362924|0.00057889|0.12357195|-0.26350521|0.07735936|0.01789696|-0.01902470|0.00968511|-0.00442733|0.00111317|0.00611205|0.00055460|0.00041775|-0.00051292|-0.00095420|-0.00022479|0.00005284|0.00002116|0.00000422|-0.00002947|-0.00001048|-0.00000802|-0.00001961|-0.00000143|0.00000941|-0.00000186|-0.00004963|-0.00001321|0.00001888|-0.00001747|0.00000444|-0.00001930|0.00003430|0.00001845|0.00001596|0.00003977|-0.00001003|0.00002562|-0.00000234|0.00000000|-0.00001069|-0.00000907|-0.00007923|-0.00004600|0.00041119|-0.00021042|0.00008043|0.00056407|0.00024495|-0.00036157|-0.13587054|0.27776581|-0.00003328|0.00001591|0.00001294|0.00022449|-0.00019256|0.00080664|0.00018173|0.00002116|-0.00020642|-0.00001176|-0.00009412|0.00006272|-0.00036234|0.00047997|-0.00045223|0.00113219|0.00005828|0.00012072|0.00193064|-0.00453660|0.00635802|-0.03684266|0.07945971|-0.07503074|-0.00891787|0.01247318|0.00431260|0.00302814|0.00662921|0.00982631|0.00160852|0.00069369|-0.00121842|0.00185235|-0.00195361|0.00140204|-0.00001309|0.00000571|-0.00000725|-0.00000813|-0.00001264|-0.00004982|-0.00001103|0.00000191|0.00001787|-0.00005486|-0.00009274|-0.00003565|-0.00002484|-0.00002365|-0.00000404|0.00006926|0.00001800|0.00006142|0.00001137|-0.00001193|0.00000977|-0.00004315|0.00000194|-0.00000392|-0.00002147|0.00002853|0.00003097|-0.00050688|-0.00010579|-0.00031232|-0.00123184|-0.00020613|0.00045830|0.04014037|-0.08937429|0.06257632|-0.00006194|0.00002507|-0.00000292|0.00008585|-0.00007778|-0.00003515|-0.00001904|0.00001051|0.00003757|0.00001191|-0.00001280|-0.00000490|0.00003362|-0.00002672|0.00020248|-0.00020661|-0.00038005|-0.00027310|0.00205013|-0.00117534|0.00316490|-0.01344442|0.00325776|0.00184828|-0.36726816|0.01554508|0.04696033|-0.01056793|-0.00327404|0.00352050|0.00031045|0.00323323|-0.00103479|0.00078834|-0.00009996|0.00000993|-0.00005605|0.00001597|0.00001916|0.00000231|-0.00001824|-0.00002726|0.00002958|0.00000450|0.00000736|-0.00000861|0.00001439|-0.00001842|0.00002068|-0.00000282|0.00000702|-0.00005102|-0.00000396|0.00000071|-0.00003869|0.00000516|-0.00003872|-0.00001731|-0.00001047|0.00000615|-0.00001911|0.00003793|-0.00003347|0.00005576|0.00003142|-0.00009795|-0.00110965|0.00001736|0.00020946|0.00114703|-0.00115613|-0.00123811|0.38835760|0.00002923|0.00000869|0.00008324|0.00001065|0.00005739|-0.00009401|-0.00003734|-0.00002964|0.00003011|-0.00000533|0.00002959|0.00001604|0.00017409|-0.00011871|-0.00000990|0.00033587|-0.00015163|-0.00044173|0.00089417|-0.00150187|0.00753625|-0.03208402|0.00704122|0.00512225|0.01705334|-0.06889951|0.00529041|0.03071671|0.00477841|-0.00516309|0.00144206|-0.00588256|0.00237775|-0.00002557|-0.00048479|0.00034450|-0.00003145|0.00004497|-0.00004364|-0.00003102|-0.00002915|-0.00007644|0.00004885|0.00004428|-0.00000652|-0.00005813|0.00007925|0.00005400|-0.00002822|0.00003920|-0.00005296|0.00000770|0.00002283|-0.00001489|-0.00000525|0.00000712|-0.00000918|0.00001814|0.00001008|0.00000380|-0.00002795|0.00001243|-0.00005654|0.00005281|0.00000163|-0.00021102|-0.00207667|0.00013754|0.00038532|-0.00041954|-0.00048268|-0.00362795|-0.01658193|0.06444116|-0.00002518|0.00001898|0.00004031|0.00001008|-0.00000394|0.00010675|0.00006010|0.00004204|-0.00000299|0.00001348|-0.00016418|0.00003235|-0.00013377|0.00070637|-0.00035257|0.00437486|0.00049474|-0.00031349|0.00044695|0.00715923|0.01260630|0.01753776|0.00015110|0.00343872|0.04563577|0.00508463|-0.05778795|-0.01075329|0.00059401|0.00547181|-0.00006628|0.00233850|0.00004938|-0.00014509|-0.00029039|0.00013465|-0.00001632|0.00001374|-0.00002169|-0.00001925|-0.00002058|-0.00005043|-0.00000453|0.00001321|0.00003758|0.00000627|-0.00003212|-0.00003477|-0.00000624|-0.00002524|0.00000165|0.00001570|-0.00002026|-0.00000770|0.00002822|-0.00003166|0.00001574|-0.00005943|-0.00002204|0.00001023|-0.00000962|-0.00003618|0.00008632|-0.00008831|-0.00043196|-0.00021577|-0.00210985|-0.00017515|-0.00019824|-0.00162889|-0.00381147|-0.00728732|-0.05278800|-0.01109157|0.04448951|-0.00044908|0.00033283|-0.00003240|-0.00022093|-0.00173549|0.00034278|-0.00003222|-0.00001279|0.00016521|0.00003994|-0.00000933|-0.00006261|-0.00014388|0.00027218|0.00043558|0.00026055|-0.00022295|-0.00009166|-0.00035962|0.00053304|-0.00006929|-0.00236076|0.00297413|-0.00078699|0.01417600|0.01565971|-0.00685915|-0.15951554|-0.12531662|0.05833943|-0.01533733|-0.03219526|0.01383074|-0.00450934|0.00408297|0.00060504|-0.00008921|-0.00008201|0.00018352|0.00004014|-0.00000332|0.00002729|0.00001255|-0.00002154|-0.00001706|0.00002556|0.00011054|0.00002799|-0.00000700|0.00002938|-0.00005114|-0.00009421|0.00001628|-0.00005310|-0.00006354|-0.00002326|-0.00005013|-0.00003723|-0.00000445|0.00000517|0.00003694|-0.00008416|-0.00012609|-0.00002042|-0.00008249|-0.00001627|0.00011910|-0.00007846|0.00006107|0.00047624|0.00075158|-0.00061560|0.00077681|-0.00105278|0.00030988|0.16633346|-0.00015539|0.00008569|-0.00001994|-0.00024469|-0.00048372|0.00011136|-0.00012220|0.00002334|0.00010893|0.00002604|0.00011242|0.00012476|0.00067332|0.00032007|-0.00053231|-0.00044050|0.00005448|-0.00001281|0.00042707|0.00044286|-0.00034990|0.00489446|-0.00372308|0.00093219|-0.01944752|-0.01586718|0.00920514|-0.12692319|-0.24874212|0.08801953|0.00445503|0.00766485|-0.00083772|0.00162022|0.00246668|0.00450350|-0.00004222|-0.00001470|0.00004641|0.00001383|-0.00000977|-0.00002042|0.00001915|-0.00000374|0.00000070|0.00000536|-0.00002990|-0.00002170|0.00000972|-0.00000143|-0.00000780|-0.00003885|-0.00001050|-0.00003102|0.00001833|0.00000235|-0.00002324|0.00002987|-0.00000269|-0.00000172|-0.00000314|-0.00002654|-0.00006273|0.00008005|0.00013085|-0.00003642|-0.00012556|0.00002318|0.00002106|-0.00079599|-0.00108223|0.00087647|0.00067334|0.00083667|-0.00051071|0.13611451|0.25764664|-0.00038270|0.00022458|-0.00000801|-0.00085205|-0.00128331|0.00064821|-0.00016276|0.00006797|0.00019885|0.00006617|0.00023419|0.00027002|0.00144279|0.00129236|-0.00166067|0.00004045|0.00023039|0.00017723|-0.00096570|-0.00007004|0.00014155|-0.00091341|0.00106857|0.00052734|0.00575602|0.00590718|0.00060345|0.05858874|0.08748915|-0.08405948|0.00166562|0.00244372|0.00565975|0.00102459|0.00427131|0.01282692|-0.00003765|-0.00007011|0.00011950|0.00002119|0.00001520|-0.00000756|-0.00001549|-0.00003389|-0.00000248|0.00007891|-0.00013453|-0.00007326|-0.00000537|-0.00003097|-0.00001868|-0.00002085|-0.00004371|-0.00007192|0.00011992|-0.00001571|0.00000644|0.00007609|-0.00000621|-0.00000173|-0.00001572|-0.00012013|-0.00015110|-0.00008048|0.00007630|-0.00013950|0.00004176|0.00005980|-0.00001590|0.00027893|0.00028835|-0.00013314|-0.00043691|-0.00033311|-0.00019715|-0.06440099|-0.09811396|0.07313154|0.00009349|-0.00003274|-0.00001817|0.00102376|-0.00056598|0.00009346|-0.00007859|-0.00041028|0.00012763|0.00011575|-0.00007727|-0.00008119|0.00004703|0.00026856|-0.00023909|0.00072976|-0.00055212|-0.00019327|-0.00345803|-0.00170787|0.00126632|-0.00015438|0.00006621|-0.00004141|-0.00552011|-0.00200086|0.00292585|-0.01175396|0.03471982|-0.01046504|-0.13149061|0.11525873|-0.03367576|0.01245633|-0.01631843|0.00713253|-0.00000426|0.00001673|-0.00002356|-0.00000471|0.00002236|-0.00007013|0.00001087|0.00005397|0.00000301|0.00004911|-0.00000447|0.00031400|-0.00049081|-0.00015383|-0.00020749|0.00006726|0.00014419|-0.00001594|-0.00002257|0.00001475|0.00000317|-0.00002806|0.00004851|0.00002815|-0.00006251|0.00005420|-0.00031111|-0.00019703|-0.00028813|-0.00021371|0.00042042|-0.00060997|0.00019044|0.00018315|0.00010412|-0.00024216|-0.00080154|0.00168158|-0.00058502|0.00094303|-0.00072104|-0.00091110|0.13792723|-0.00006856|0.00048217|0.00025451|0.00141874|-0.00010475|-0.00119150|-0.00025120|-0.00055957|0.00046574|0.00011002|-0.00027234|-0.00013125|0.00007104|-0.00043030|0.00057074|0.00032815|-0.00118809|-0.00063775|-0.00477842|0.00056389|0.00050680|-0.00034411|0.00028374|-0.00035333|0.00059120|0.00281307|0.00380981|-0.00146285|0.00273969|0.00239900|0.11929905|-0.28494170|0.07647659|0.01479135|-0.01673114|0.00793637|-0.00007534|0.00000123|0.00006176|-0.00000628|-0.00002608|-0.00011990|0.00015526|0.00014234|-0.00018857|-0.00037322|0.00117050|0.00053114|-0.00031654|0.00052354|-0.00048208|-0.00002375|0.00029661|-0.00022945|-0.00017502|0.00000980|-0.00004655|-0.00007609|0.00010730|0.00001599|-0.00006462|-0.00014379|-0.00045533|-0.00017576|-0.00034159|-0.00022010|0.00040496|-0.00065813|0.00023222|0.00003642|-0.00025419|-0.00053168|-0.00005149|-0.00001189|0.00005089|0.00004776|0.00018751|-0.00341339|-0.12901071|0.29634218|-0.00002350|-0.00031097|-0.00012855|-0.00115786|0.00116121|0.00076224|0.00016964|-0.00003012|-0.00003084|-0.00013047|0.00003371|0.00009627|-0.00003286|0.00090247|-0.00098965|0.00009304|0.00071362|0.00070742|0.00114131|0.00173661|-0.00011110|0.00096942|-0.00076348|-0.00056823|0.00156488|0.00351159|0.01205322|0.00251461|-0.00072942|0.00928513|-0.03479094|0.07499190|-0.06948616|-0.00453974|0.00779100|0.00157170|0.00003219|0.00001922|-0.00000302|0.00000810|0.00003209|0.00002721|-0.00007047|-0.00009940|0.00010361|0.00041776|-0.00027235|-0.00070979|-0.00017565|-0.00009452|0.00020059|0.00004375|-0.00002105|-0.00001829|0.00005376|-0.00006470|-0.00004603|0.00004963|-0.00001750|-0.00003174|0.00001104|-0.00018556|-0.00007253|0.00021829|0.00013195|-0.00013394|-0.00018657|0.00090136|-0.00019399|-0.00032361|-0.00064823|-0.00131537|0.00003584|-0.00001113|-0.00005122|-0.00110120|-0.00336765|-0.00777025|0.03520961|-0.08531068|0.05685330| 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| 86.2810 149.9260 189.4290 203.4283 251.4632 300.6496 343.8067 441.7536 451.5110 469.9926 486.4053 571.7985 632.4454 659.5113 667.5039 715.9060 791.0743 827.1721 869.1809 885.6160 916.4096 954.2646 971.7077 1001.5182 1020.3213 1039.7220 1060.1794 1103.6868 1104.9526 1115.0829 1125.7338 1142.1763 1148.0459 1176.1115 1186.5713 1209.5864 1233.2693 1278.5150 1300.9863 1322.9861 1339.0963 1361.3322 1378.8718 1425.1026 1437.8651 1455.9234 1471.8077 1494.7024 1506.3480 1518.5915 1535.9859 1561.8002 1568.7838 1578.0823 1634.3880 1647.1106 1656.8881 1658.4058 1832.6994 1885.9325 3191.8512 3203.7652 3214.4593 3218.6002 3232.7104 3233.8953 3246.0430 3261.5164 3273.5208 3289.3778 3329.1847 3336.3043 3357.6190 3373.3548 3757.8159 3.3552 2.4399 2.6237 3.4883 2.4509 1.2889 2.1552 2.4829 3.2887 2.5160 2.6565 4.4922 2.8291 2.3872 4.4998 2.6021 2.0722 2.0790 2.1744 1.5696 1.9649 2.3265 2.0942 2.8481 2.7174 2.2872 1.8324 1.7842 1.6226 1.3658 1.4142 1.8608 3.1065 2.0712 1.9920 2.5826 1.8245 1.4794 1.1249 1.4409 1.4944 1.5615 1.4602 1.5144 1.4149 1.3704 1.4001 1.4481 1.4186 1.4401 1.5065 1.5077 1.3239 1.6866 1.0830 1.0605 1.0864 1.0605 8.0396 5.6629 1.0717 1.0459 1.0750 1.0785 1.0808 1.0842 1.0933 1.1008 1.1040 1.1022 1.0865 1.0874 1.0976 1.0984 1.0765 0.0147 0.0323 0.0555 0.0851 0.0913 0.0686 0.1501 0.2855 0.3950 0.3275 0.3703 0.8654 0.6667 0.6118 1.1813 0.7857 0.7640 0.8381 0.9679 0.7253 0.9722 1.2482 1.1650 1.6831 1.6668 1.4567 1.2135 1.2805 1.1672 1.0006 1.0559 1.4303 2.4123 1.6879 1.6524 2.2263 1.6350 1.4248 1.1218 1.4859 1.5789 1.7050 1.6357 1.8121 1.7235 1.7114 1.7870 1.9062 1.8965 1.9566 2.0941 2.1668 1.9197 2.4747 1.7045 1.6951 1.7573 1.7185 15.9099 11.8671 6.4331 6.3248 6.5443 6.5825 6.6546 6.6803 6.7876 6.8993 6.9701 7.0268 7.0951 7.1312 7.2903 7.3641 8.9567 1.3267 0.5060 0.0073 1.4102 0.4757 0.1061 0.7167 3.6910 0.5127 1.9840 2.7250 10.0866 5.2074 3.4447 3.4964 9.1546 45.0526 45.2804 4.1928 1.7061 54.2008 14.2102 4.1124 7.2750 3.3272 3.5814 2.4729 3.2708 7.9519 0.5637 0.0257 1.7035 28.3791 4.8399 1.4260 4.7683 2.6687 0.6244 1.0133 5.5904 1.8068 1.6072 3.8291 4.6876 1.1556 9.0716 8.7701 2.9284 8.3440 4.0140 3.3678 13.6780 7.1958 0.8962 1.3950 5.4357 3.4411 2.1408 3.5191 1.0839 18.5761 25.7153 55.0906 30.8943 113.8723 2.2045 35.5549 63.8451 53.8325 30.6495 12.4043 2.6840 52.3946 39.9427 1.0927 2.0432 0.9596 3.5886 4.6869 0.4411 0.3197 2.1532 1.0848 3.9621 1.2230 1.3640 2.9437 2.8699 1.9693 7.8254 0.3457 11.0006 2.5412 7.1465 6.9403 8.4283 4.0213 4.1887 3.2401 8.4284 5.4334 4.2508 4.9109 3.1069 4.3283 4.1112 2.5125 9.9084 1.2285 5.0542 4.4322 1.2926 8.5210 18.6503 5.2656 6.3496 9.5362 1.2174 2.5907 4.5702 1.8137 3.4600 4.5200 1.0208 3.7498 3.6707 3.2208 1.7528 12.1276 18.3015 16.9287 5.9656 8.7420 89.2674 10.5343 49.9891 42.9915 78.4688 66.4019 14.5316 169.5915 159.6387 91.0299 60.3701 38.9773 56.2993 98.2589 83.0699 246.7235 95.3953 0.7458 0.7492 0.7358 0.7436 0.7489 0.5667 0.2815 0.3232 0.2489 0.3095 0.5385 0.6117 0.5067 0.4974 0.1176 0.6768 0.0809 0.6968 0.2647 0.7246 0.2521 0.6660 0.1911 0.1784 0.5269 0.7473 0.4140 0.7073 0.3236 0.5808 0.7360 0.6552 0.6105 0.7126 0.5008 0.7406 0.6690 0.5904 0.6486 0.7237 0.7105 0.5600 0.7372 0.7114 0.7205 0.4720 0.7405 0.6806 0.1553 0.4709 0.7247 0.7156 0.7200 0.7356 0.7489 0.7479 0.5029 0.7453 0.1368 0.7233 0.5138 0.2431 0.2550 0.2453 0.6034 0.1930 0.1503 0.7478 0.7127 0.7244 0.5056 0.5339 0.6446 0.1274 0.3059 0.8544 0.8566 0.8478 0.8530 0.8564 0.7234 0.4393 0.4885 0.3986 0.4727 0.7000 0.7591 0.6726 0.6643 0.2104 0.8073 0.1497 0.8213 0.4186 0.8403 0.4026 0.7995 0.3209 0.3029 0.6901 0.8554 0.5855 0.8285 0.4890 0.7348 0.8479 0.7917 0.7581 0.8322 0.6674 0.8509 0.8017 0.7424 0.7868 0.8397 0.8307 0.7180 0.8487 0.8314 0.8375 0.6413 0.8509 0.8099 0.2688 0.6403 0.8404 0.8343 0.8372 0.8477 0.8564 0.8558 0.6693 0.8540 0.2407 0.8394 0.6788 0.3911 0.4064 0.3940 0.7526 0.3236 0.2613 0.8557 0.8323 0.8402 0.6716 0.6961 0.7839 0.2259 0.4685 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 7 6 6 6 6 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 14.00307 12.00000 12.00000 12.00000 12.00000 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 1070.41562 2181.27196 2325.48822 0.99993 0.00762 0.00920 -0.00708 0.99833 -0.05726 -0.00962 0.05720 0.99832 1 0.08092 0.03971 0.03725 1.68602 0.82738 0.77607 124.14 215.71 272.55 292.69 361.80 432.57 494.66 635.58 649.62 676.21 699.83 822.69 909.95 948.89 960.39 1030.03 1138.18 1190.12 1250.56 1274.20 1318.51 1372.97 1398.07 1440.96 1468.01 1495.93 1525.36 1587.96 1589.78 1604.36 1619.68 1643.34 1651.78 1692.16 1707.21 1740.32 1774.40 1839.50 1871.83 1903.48 1926.66 1958.65 1983.89 2050.40 2068.77 2094.75 2117.60 2150.54 2167.30 2184.91 2209.94 2247.08 2257.13 2270.51 2351.52 2369.82 2383.89 2386.08 2636.85 2713.44 4592.36 4609.50 4624.89 4630.85 4651.15 4652.85 4670.33 4692.59 4709.87 4732.68 4789.95 4800.20 4830.86 4853.51 5406.66 0.257151 0.266358 0.267302 0.222912 -479.404028 -479.394821 -479.393877 -479.438267 1.488848D-04 MUNgauss RevisionA2.1 retrievium 03-Jul-2022 GDB_13 Smiles: CC1CCC2NC3C=CC=CC123 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 20.362834 18.514255 32.276388 23.000810 11 6 7 10 1 |36.858105| |12.438104|36.858105| |7.477083|12.343888|36.858105| |5.943660|7.756206|12.376583|36.858105| |5.724978|7.735054|7.867497|12.415934|36.858105| |5.773874|6.239313|5.528165|7.459122|12.926043|53.358707| |6.403695|7.105517|5.197158|5.684591|8.985563|17.599124|36.858105| |4.339549|4.819241|3.861242|4.179841|6.147200|10.288703|12.640777|36.858105| |3.740946|4.400134|3.621273|3.772170|5.309110|7.412899|7.654963|14.395711|36.858105| |3.933915|5.095213|4.185697|4.101468|5.595512|6.693235|6.530172|7.795623|12.923895|36.858105| |4.978526|7.504804|5.828682|5.330834|7.310736|7.656165|7.339457|6.670551|7.812672|14.395757|36.858105| |7.276223|12.221323|7.877205|7.594958|12.246375|12.169320|12.234708|7.397831|6.584974|7.684846|12.667418|36.858105| |17.541179|8.842448|6.873999|5.163020|4.577569|6.067451|4.698275|3.485354|3.117419|3.324224|4.119177|5.386614|0.500000| |17.555188|8.754704|5.448191|4.612573|4.840602|7.066860|6.439022|4.554096|3.892738|3.982517|4.797018|6.487270|0.302622|0.500000| |17.578187|8.716266|6.724636|6.412703|6.103436|9.343678|6.673638|4.391676|3.628822|3.644084|4.437229|6.635147|0.301263|0.301491|0.500000| |8.973170|17.536577|8.778517|5.635718|5.674813|6.453456|5.646442|4.303883|4.179741|5.107393|7.482660|8.753257|0.215290|0.216178|0.173691|0.500000| |5.524651|8.806706|17.511679|8.828449|6.652657|6.268600|4.488602|3.588749|3.545382|4.316412|6.096569|6.845947|0.145970|0.123532|0.136754|0.223037|0.500000| |7.096610|8.654045|17.550568|8.640871|5.650037|6.146525|4.227788|3.246375|3.035568|3.412647|4.445862|5.613752|0.213164|0.142465|0.179140|0.198028|0.303242|0.500000| |4.482610|5.625109|8.708142|17.552409|8.669953|7.750059|4.484753|3.600893|3.374125|3.698519|4.610948|5.696397|0.114177|0.101884|0.131424|0.126561|0.221871|0.194974|0.500000| |6.062767|6.520838|8.734599|17.580463|8.857653|10.104012|5.307153|3.879541|3.382939|3.504708|4.311091|6.077599|0.148922|0.129145|0.204601|0.134218|0.174197|0.216224|0.302264|0.500000| |4.353430|5.683694|6.033171|8.663035|17.553967|12.056465|6.919110|5.844216|5.486138|5.847586|7.018339|8.545795|0.101806|0.107249|0.125853|0.129269|0.161000|0.127473|0.222038|0.180627|0.500000| |4.451658|4.726085|4.403848|5.890603|9.047702|25.886697|9.053242|7.307002|5.292684|4.508645|4.774539|6.448528|0.100778|0.115347|0.143734|0.106496|0.107128|0.103572|0.138605|0.165379|0.224905|0.500000| |7.309406|6.667045|4.695009|4.835423|6.380497|12.179638|17.568023|8.992657|5.981672|5.183099|5.707583|8.428933|0.144206|0.231172|0.213856|0.152061|0.110845|0.112188|0.107042|0.133297|0.140451|0.190747|0.500000| |3.777205|3.933644|3.272998|3.589663|4.921579|8.764244|8.613875|17.666581|9.126989|5.556593|4.842457|5.370156|0.086373|0.111422|0.109401|0.098456|0.084223|0.078946|0.087623|0.096202|0.131758|0.191099|0.210600|0.500000| |3.107036|3.529428|3.015359|3.143604|4.167952|5.881441|5.492107|9.134797|17.698181|8.676826|5.633921|4.802487|0.073976|0.090283|0.084376|0.094961|0.082953|0.072068|0.080264|0.079738|0.122478|0.121924|0.129741|0.219369|0.500000| |3.305386|4.155978|3.584689|3.460302|4.380641|5.266339|4.774947|5.627684|8.672019|17.705384|9.122293|5.501729|0.080384|0.093179|0.084922|0.120421|0.105924|0.083585|0.089716|0.083053|0.130188|0.101260|0.112377|0.123757|0.212765|0.500000| |4.595202|7.059168|6.038597|5.043600|5.974028|6.142109|5.343169|4.843964|5.566001|9.140659|17.678688|8.589885|0.111597|0.120378|0.111196|0.220396|0.196776|0.129313|0.126360|0.111934|0.162492|0.108428|0.125094|0.105607|0.123864|0.219321|0.500000| 479.387313 -2581.363953 959.832321 -69.230918 -1211.375238 731.714059 -479.661178 2.000571 4057000000000008 4190D81B8FFFFFFE 412880281745D171 4110BC2BFFFFFFFF C010000000000000 41B151C751FFFFFF