Version2.5
2023-01-03T23:25:17Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
28-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1NC2=C(CC1=C)NC(N)=C2
RHF
6-31G(d)
(6D,7F)
CC1NC2=C(CC1=C)NC(N)=C2
C1[X(C9H13N3)]
69
C1
206
CC1NC2=C(CC1=C)NC(N)=C2
C=C1Cc2[nH]c(cc2NC1C)N
CC1Nc2cc(N)[nH]c2CC1=C
InChIKey=MOGDXQRVNUHJKI-UHFFFAOYSA-N
InChI=1S/C9H13N3/c1-5-3-7-8(11-6(5)2)4-9(10)12-7/h4,6,11-12H,1,3,10H2,2H3
InChI=1/C9H13N3/c1-5-3-7-8(11-6(5)2)4-9(10)12-7/h4,6,11-12H,1,3,10H2,2H3
CC1NC2=C(CC1=C)NC(N)=C2
C01[X(C9H13N3)]
69
C1
206
CC1NC2=C(CC1=C)NC(N)=C2
N[C@H]1N[C@@H]2[C@H](C1)N[C@@H]([C@H](C2)C)C
C[C@H]1C[C@@H]2N[C@H](N)C[C@@H]2N[C@@H]1C
InChIKey=QDGWJOBNDLRFKV-BGKGJTHRSA-N
InChI=1S/C9H19N3/c1-5-3-7-8(11-6(5)2)4-9(10)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6+,7-,8-,9-/m0/s1
InChI=1/C9H19N3/c1-5-3-7-8(11-6(5)2)4-9(10)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6+,7-,8-,9-/m0/s1
5.111809185367D+02
-2.608794372359D+03
706.9901893553
-511.6807574
1-A
2177.4929
44
162
206
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.58712 -15.55930 -15.54084 -11.27662 -11.25263 -11.23154 -11.23093 -11.22998 -11.22493 -11.20929 -11.20022 -11.18912 -1.29933 -1.21767 -1.18025 -1.08378 -1.03106 -0.99506 -0.96841 -0.88843 -0.83918 -0.78119 -0.76904 -0.71172 -0.69026 -0.66742 -0.65306 -0.62818 -0.61520 -0.59325 -0.58340 -0.57409 -0.55533 -0.53721 -0.53439 -0.51799 -0.50438 -0.49319 -0.46830 -0.42920 -0.39551 -0.34837 -0.31428 -0.26355
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18438 0.21283 0.22943 0.23563 0.25199 0.26383 0.27237 0.29005 0.29956 0.30940 0.32230 0.33360 0.33934 0.35299 0.35352 0.38018 0.40148 0.40944 0.42820 0.43671 0.46697 0.49714 0.50592 0.52767 0.56205 0.57812 0.60378 0.66295 0.71043 0.73504 0.74836 0.75846 0.75977 0.78194 0.79946 0.81092 0.83121 0.84581 0.86671 0.88154 0.89317 0.89825 0.90336 0.92219 0.93133 0.95591 0.98283 0.99060 0.99768 1.02156 1.02196 1.05192 1.06826 1.07525 1.10653 1.11687 1.12193 1.12960 1.13441 1.15002 1.16784 1.17014 1.18214 1.19078 1.20029 1.20484 1.21455 1.22208 1.23775 1.25594 1.25841 1.27025 1.28606 1.31871 1.33250 1.38709 1.39186 1.42566 1.44035 1.46010 1.49196 1.52412 1.58789 1.60792 1.62783 1.66615 1.68364 1.71556 1.73805 1.77953 1.81528 1.84881 1.89056 1.94063 1.97058 1.97617 1.99920 2.04636 2.07607 2.11809 2.12172 2.14245 2.16812 2.18715 2.20153 2.21785 2.23859 2.28892 2.30618 2.33151 2.33669 2.34655 2.39841 2.41389 2.43426 2.46963 2.49410 2.50940 2.52793 2.56874 2.57954 2.59118 2.62178 2.65514 2.69354 2.70215 2.73178 2.74837 2.76152 2.77942 2.80483 2.82604 2.85292 2.88958 2.89762 2.92794 2.96558 2.97491 3.01938 3.08874 3.10387 3.13152 3.16102 3.19439 3.26203 3.33598 3.35063 3.55856 3.57319 3.63768 4.31585 4.46454 4.53718 4.57535 4.62009 4.66161 4.74321 4.80861 4.90683 4.97490 5.00116 5.12793
12.18870
-0.9653 1.3579 -0.8144
1.8544
|XX|YY|ZZ|XY|XZ|YZ|
-62.7486 -69.6399 -71.8021 0.0360 2.3011 2.7428
|XX|YY|ZZ|XY|XZ|YZ|
5.3150 -1.5763 -3.7386 0.0360 2.3011 2.7428
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-50.5473 16.4917 -2.8913 -13.2226 -13.2331 -26.5193 -0.8008 -2.5488 0.5815 1.0637
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1853.9234 -563.3271 -263.9563 31.5911 68.3365 -5.5084 10.6584 -4.1772 19.0164 -404.7278 -396.7015 -134.1106 -13.9350 -7.2175 -11.4940
0
|0.65656308|0.00952566|0.65137756|0.01362841|-0.03492659|0.55703589|-0.09516899|0.01055446|0.00466806|0.64397253|0.00740539|-0.10753559|-0.03278527|-0.06522378|0.56576966|-0.00220033|-0.04521191|-0.20492318|0.08170002|-0.03911709|0.60057665|-0.00959995|-0.00516593|0.00871596|-0.19648321|-0.05382194|0.02282647|0.60093881|0.00367927|0.00422108|0.00054332|-0.02568112|-0.10796301|0.03166080|-0.06055843|0.29296099|0.04151549|0.01738890|-0.01893943|0.04668238|0.05367397|-0.12819283|0.01239119|-0.15574868|0.71731768|0.00170456|0.00124155|0.00100015|-0.04448321|0.01802660|-0.00633586|-0.24679629|0.06702498|-0.03411979|0.78647402|0.00016176|-0.00072273|-0.00207626|-0.01214354|0.01052522|-0.01143514|0.11982449|-0.15711308|0.07439188|-0.07234667|0.75926345|0.00342187|0.00055016|-0.00004083|0.00552444|-0.01425896|0.00751148|-0.02288992|0.04289514|-0.11000862|0.05319492|-0.25161252|0.30435055|-0.00027618|0.00038311|0.00065825|0.00246846|-0.00067223|-0.00097011|0.00491246|0.03402908|-0.01379046|-0.14002414|-0.02738802|0.00664633|0.78529587|-0.00038869|-0.00085278|0.00002150|0.00163984|0.00157076|0.00140823|0.00820204|-0.01643380|0.00439224|0.00075274|-0.41701329|0.13608561|0.08815651|0.78435145|0.00009540|-0.00004208|-0.00174174|0.00030244|-0.00094866|0.00033664|-0.00142263|0.00985307|0.00197926|-0.00353182|0.13800415|-0.14198222|0.00113033|-0.24829738|0.27430201|-0.00000230|-0.00055536|0.00081454|0.00580309|0.00695249|-0.00161785|-0.00470067|0.00220131|0.00040399|0.00619696|-0.00818161|0.00305829|-0.20701028|-0.07011854|0.02494817|0.53695368|-0.00064365|0.00029350|0.00053394|0.03022634|-0.01638560|0.01522265|-0.00138618|0.00532499|-0.00293875|-0.02658069|-0.01130233|0.00593983|-0.07281248|-0.16053904|0.02814760|0.00615469|0.65528068|0.00089885|0.00077703|0.00126422|0.00246058|0.00067086|0.00840503|-0.00150520|-0.00462789|-0.00482920|0.01286659|0.00287538|0.00608374|0.02389189|0.02987866|-0.08256197|-0.01162440|0.02124862|0.59932469|0.00239430|0.00120233|-0.00168084|-0.10266910|0.00897252|-0.01072751|-0.01437100|-0.04327787|0.00356638|0.00589876|-0.00485820|0.00145626|-0.03469076|0.01638888|-0.01569152|-0.17399696|0.04901836|-0.04364664|0.73814511|0.00130212|-0.01331188|-0.01002444|0.00957824|-0.21573921|-0.00499285|-0.01435473|-0.01691809|0.00373637|-0.00191730|0.00109724|-0.00064143|-0.01528866|0.01773683|-0.01034228|0.04724063|-0.13896236|0.02074003|0.14180175|0.65799922|0.00053304|-0.04009580|-0.00052302|-0.00709682|-0.01382346|-0.10100112|0.00526628|0.01731732|0.00297941|-0.00168779|0.00043314|0.00017499|0.00176778|-0.00724604|0.00290755|-0.04872546|0.02702506|-0.11302029|0.29294647|0.10856515|0.41226689|-0.00077646|0.00153206|0.00164331|0.00285165|-0.00593320|-0.00183814|0.00259142|0.00252493|-0.00090051|-0.00089022|0.00047155|-0.00042737|-0.00100625|0.00394827|-0.00238236|-0.02078064|-0.01179029|-0.01788827|-0.40898822|-0.18063498|-0.21141182|0.72880988|-0.00091123|-0.00434480|0.00235150|-0.02760144|-0.01387199|-0.02076963|-0.00311822|-0.00542392|0.00042047|0.00247021|-0.00178114|0.00084701|0.00300945|-0.00424255|0.00224403|0.01567166|0.01428695|0.00958919|-0.18363603|-0.25215292|-0.11885875|0.07596983|0.78665157|0.00021450|0.00085005|-0.00014700|-0.00446881|-0.00407113|0.00532119|0.00145044|0.00076692|0.00046395|-0.00051466|0.00014529|-0.00016019|-0.00041175|0.00311364|-0.00079702|-0.01656158|-0.00687204|-0.00303832|-0.21034028|-0.11732385|-0.19509335|0.34775980|0.08909174|0.33990679|-0.00054949|-0.00072601|0.00015120|0.00456178|0.00393895|-0.00132422|-0.00875804|0.00889928|-0.00623072|-0.01849184|0.04874992|-0.01825978|-0.31543388|0.05817135|-0.03402762|-0.02483751|0.01598353|-0.00961060|-0.00418469|-0.00355766|0.00178982|-0.00057719|0.00046370|-0.00015966|0.75521142|0.00051709|0.00060337|0.00002161|-0.00336689|-0.00200372|0.00120501|0.00303965|-0.00250512|0.00598035|0.00555709|-0.06855458|0.03215215|0.04128451|-0.13190281|0.03898781|-0.02146440|0.01897641|-0.01171140|-0.00394981|-0.00516071|0.00234348|-0.00153088|0.00210558|-0.00097007|-0.06360058|0.85323770|-0.00038182|0.00000199|0.00001163|0.00177441|0.00084019|-0.00143346|-0.00326665|0.00743159|0.00417094|-0.01277976|0.02468363|0.00394673|-0.04013377|0.05040259|-0.08054319|0.00634213|-0.00857795|-0.00075596|0.00144415|0.00141053|0.00070883|0.00057821|-0.00060924|0.00060676|0.10285508|-0.39910920|0.29353524|0.00007603|0.00021189|-0.00017295|-0.00190444|-0.00030893|-0.00063033|-0.00217913|-0.00561321|0.00385939|-0.05534473|0.01062853|-0.01047753|-0.07832463|-0.01209289|-0.00019932|-0.00056804|0.00261188|0.00069548|-0.00024544|-0.00063486|0.00015949|-0.00008106|0.00019717|-0.00015269|-0.21834351|-0.10561220|0.02956208|0.92538982|-0.00011699|0.00015363|-0.00026546|-0.00273657|-0.00097861|-0.00015980|-0.00038026|-0.01182110|0.00475471|0.06538029|0.04548741|-0.00956392|-0.03916716|-0.01328058|0.00833158|0.00872785|-0.00648372|0.00435253|0.00232133|0.00083631|0.00014110|0.00003984|-0.00016878|-0.00000372|-0.09557116|-0.24527001|0.07898265|-0.06760449|0.71002422|0.00003964|-0.00017541|0.00025109|0.00077854|0.00097599|0.00060608|0.00190277|0.00339976|0.00032867|-0.02932686|-0.01080059|0.01259286|0.01426582|0.00772480|0.01617989|-0.00387020|0.00212253|-0.00216547|-0.00068540|-0.00020899|0.00030792|-0.00005367|0.00012623|-0.00008041|0.01515738|0.06439012|-0.10044353|0.06806532|-0.19052778|0.27625252|-0.00000292|-0.00008406|0.00005419|0.00060956|0.00015614|-0.00066736|-0.00126957|-0.00027476|0.00118977|-0.00127638|0.00085085|0.00190050|-0.00696106|-0.00165427|-0.00195770|0.00054487|0.00170813|-0.00144713|0.00015358|-0.00063856|0.00061600|-0.00037587|0.00018569|-0.00012513|-0.03266897|-0.00009361|-0.00372524|-0.33320571|0.04518659|-0.05550504|0.68960325|0.00003085|0.00004367|-0.00003308|-0.00009590|-0.00026315|0.00056952|0.00164104|0.00224208|-0.00065459|0.00075650|-0.00464206|0.00116917|0.00538778|-0.00762926|0.00429431|-0.00193201|0.00186960|0.00134871|-0.00036664|-0.00034984|-0.00001519|-0.00004246|0.00018129|-0.00007843|-0.04487647|0.01576879|-0.00872922|0.01591325|-0.12892732|-0.00127159|0.08333023|0.64300925|-0.00006963|-0.00002615|-0.00010214|0.00013820|0.00038065|-0.00057827|-0.00131436|-0.00069580|0.00175351|0.00095463|0.00594965|0.00621278|-0.00142912|0.00068995|0.00073222|0.00045292|0.00063284|0.00192575|0.00013370|0.00008932|0.00009387|-0.00002625|-0.00006601|0.00002450|0.00563367|-0.00423762|0.00543274|-0.01007542|-0.00620881|-0.07696701|-0.09711062|0.24016900|0.39433175|-0.00023877|0.00004393|-0.00054273|-0.00087108|0.00132884|-0.00268234|-0.02190971|-0.00606903|0.00237834|-0.27202706|-0.03063706|0.00301301|-0.00109235|-0.07691453|0.02657644|0.00269820|-0.00070280|0.00092918|0.00007138|-0.00014608|0.00050626|-0.00025123|0.00007053|-0.00024087|-0.00281711|0.03397418|-0.00383922|-0.22425241|0.11043717|-0.05324758|-0.02173385|0.03022147|-0.01414636|0.65650374|-0.00002066|0.00026517|0.00016215|0.00287759|-0.00296750|0.00348327|0.02422280|0.01785597|-0.00849694|-0.06948045|-0.14562885|0.02637051|-0.01475570|-0.02597359|0.01537663|-0.00047346|-0.00310354|0.00352110|0.00085796|-0.00049816|-0.00001815|-0.00017632|0.00061361|-0.00011053|-0.02723816|-0.08225592|0.03677036|0.14435959|-0.32425913|0.10342278|0.00175645|0.01131987|-0.00063200|0.04355184|0.86157943|-0.00043596|-0.00010115|0.00027149|-0.00040420|0.00070891|-0.00067376|-0.00992817|-0.00600025|0.00477431|0.01884446|0.03004488|-0.08261347|0.00453728|0.01075994|0.01115710|-0.00033028|0.00409709|0.00457653|-0.00021873|-0.00017815|-0.00000353|-0.00002117|-0.00002797|0.00001871|0.01204200|0.04178791|0.00254072|-0.06353487|0.09709328|-0.12458691|-0.00309909|0.00133778|0.00782601|0.00431287|-0.28807337|0.24642371|-0.05952439|0.00776724|-0.00020575|-0.00080241|0.00334888|0.00005953|0.00037598|0.00039483|-0.00040157|-0.00064646|0.00058124|-0.00011666|-0.00005357|0.00008364|0.00027936|-0.00003257|-0.00015080|-0.00019676|0.00052401|-0.00011061|0.00035502|0.00032035|0.00027578|-0.00014323|0.00014004|-0.00022295|0.00008055|-0.00006737|0.00008021|-0.00008404|-0.00004321|-0.00000522|0.00000277|0.00010960|-0.00003644|-0.00000172|0.05547930|0.00936631|-0.34999839|-0.00554193|-0.00038725|-0.01190850|0.00185033|-0.00008833|0.00232025|0.00130681|0.00027668|-0.00036973|0.00003141|-0.00007861|0.00002756|-0.00001933|-0.00034538|0.00017433|0.00021656|-0.00050053|0.00089612|-0.00325934|0.00054406|-0.00060226|-0.00002012|-0.00016154|0.00019860|-0.00012115|0.00003582|0.00006212|0.00001655|0.00010108|-0.00000649|0.00002132|0.00005003|-0.00000913|0.00004579|-0.00871673|0.37793288|0.00057554|-0.00114771|-0.05741060|0.00223980|-0.04061848|-0.00189966|-0.00153738|0.00106456|0.00271420|0.00032791|0.00008237|0.00018564|-0.00010950|-0.00005383|0.00024001|-0.00033209|0.00009983|-0.00026515|0.00069820|0.00017171|-0.00794080|0.00010028|-0.00169146|0.00031205|-0.00014049|0.00017579|-0.00005408|0.00007982|0.00004163|-0.00002557|-0.00002987|0.00001848|-0.00001437|0.00001642|0.00000367|-0.00000709|0.00036424|0.00551665|0.06066664|-0.26522029|-0.08585459|0.09319764|-0.00270628|-0.00141192|-0.00182276|0.00080495|0.00000506|0.00148024|0.00075374|-0.00023275|0.00008076|0.00003384|-0.00034184|0.00021236|-0.00035930|-0.00008907|0.00015345|-0.00002622|-0.00053225|-0.00008135|0.00064755|0.00040247|-0.00028042|-0.00020172|0.00029733|-0.00002543|0.00014327|-0.00003270|-0.00003579|-0.00013253|0.00007675|-0.00003572|0.00008766|0.00015834|0.00001024|0.00343529|0.00017360|-0.00210110|0.28540712|-0.08779541|-0.09791872|0.03959310|0.01128331|0.00325679|-0.00357014|-0.00008842|0.00074106|-0.00217042|0.00001275|0.00003136|-0.00018557|0.00002420|0.00009495|-0.00013496|0.00010940|0.00015004|-0.00009886|0.00072251|0.00005101|-0.00004843|-0.00003933|0.00014250|-0.00002145|-0.00006753|-0.00001065|-0.00003405|0.00004957|0.00003256|0.00003212|-0.00000820|-0.00001045|-0.00001897|-0.00003556|-0.00001695|0.00012020|-0.03291315|-0.01020861|0.01457613|0.09754672|0.09830593|0.08999690|0.03694953|-0.10176015|0.03056428|0.01468994|-0.00711792|0.00184958|-0.00139675|-0.00898918|-0.00126716|0.00088556|-0.00081339|-0.00026750|0.00018711|0.00026837|0.00021592|-0.00010658|-0.00029725|0.00055941|0.00087983|0.00135784|-0.00068851|-0.00030763|0.00032423|0.00046635|-0.00037767|0.00017393|-0.00008788|-0.00002326|0.00000603|0.00007132|-0.00004559|0.00006019|0.00021371|-0.00017259|0.00013317|-0.00178130|0.00021257|-0.00003803|-0.10305727|-0.04208784|0.10638544|-0.22939416|0.06717085|-0.12684593|0.00457566|-0.00224915|0.00370723|0.00108023|-0.00034612|-0.00084754|-0.00085365|0.00076892|0.00063501|-0.00037759|0.00076861|0.00100212|-0.00011672|0.00029769|-0.00032392|-0.00013896|0.00003331|-0.00099390|0.00019167|-0.00020235|0.00001265|0.00000322|-0.00023116|0.00005901|-0.00008113|0.00018184|-0.00005130|0.00002367|-0.00002575|0.00005179|0.00019087|-0.00013331|-0.00002223|0.00075599|0.00035045|0.00107316|-0.02280117|0.01067457|-0.01804524|0.24579183|0.06797759|-0.08693161|0.05042990|-0.01149487|0.00458060|-0.00664715|0.00022075|-0.00015295|0.00100869|0.00017735|0.00032572|-0.00017486|0.00014974|-0.00016667|-0.00054615|0.00044307|-0.00048599|-0.00046152|-0.00079187|0.00059539|0.00049646|-0.00000764|-0.00003474|-0.00000097|0.00037580|-0.00014498|0.00009073|-0.00009985|-0.00014387|0.00006398|-0.00005101|-0.00000973|-0.00003813|-0.00021715|-0.00008104|-0.00006016|0.03046802|-0.00953810|0.02181678|-0.01085033|0.00491866|-0.00989232|-0.07675816|0.08796335|-0.12346392|0.04950302|-0.15147602|-0.03111648|0.01321006|-0.01961158|0.00076535|-0.00039905|0.00260070|-0.00000203|0.00106447|-0.00057008|0.00015052|-0.00073687|0.00067788|-0.00024439|-0.00065061|-0.00052462|0.00002658|0.00137394|0.00082108|-0.00001391|-0.00041080|0.00007818|0.00027767|-0.00001941|0.00003436|0.00008517|-0.00012063|-0.00009792|-0.00020032|0.00007024|-0.00002914|0.00038385|0.00000284|0.00007405|0.00146662|0.00025585|0.00097136|0.01162330|-0.00646197|0.01049809|0.13844742|-0.05335184|0.16215963|0.00530930|-0.00175127|0.00271695|-0.21635949|0.07947510|-0.11107609|-0.03255646|0.01248124|-0.01708788|-0.00345602|-0.00596842|0.00374908|0.00062029|-0.00059257|-0.00002395|0.00076209|-0.00077054|-0.00019595|0.00047670|0.00048517|-0.00047082|0.00024575|-0.00170732|0.00050285|-0.00051728|0.00050293|-0.00015818|-0.00023457|-0.00033051|0.00008917|-0.00034886|0.00024490|-0.00024371|-0.00068314|0.00171411|-0.00028236|0.00009100|-0.00050206|-0.00048906|0.00064499|-0.00023186|-0.00076538|0.00101139|0.00037923|0.00160200|0.24317550|-0.00987498|0.00513114|-0.00790839|0.08278038|-0.10433511|0.06085171|-0.01545816|0.00678492|-0.00845940|-0.00174065|-0.00174211|0.00129689|-0.00080778|-0.00022362|-0.00002158|-0.00214005|-0.00639828|-0.00227487|0.03045729|-0.01666479|0.02161251|0.00123467|0.00096798|0.00041821|-0.00041613|0.00049088|-0.00018787|-0.00008659|0.00004828|-0.00000700|0.00001359|0.00008012|-0.00005755|-0.00018050|0.00069893|-0.00011230|-0.00062259|0.00085069|0.00049792|0.00017311|0.00014251|0.00086077|0.00013098|0.00016337|-0.00300908|-0.08419533|0.11337551|-0.02811751|0.01333550|-0.02145675|-0.11991302|0.06214400|-0.14570593|0.01779964|-0.00639129|0.00802356|0.00262290|0.00223682|-0.00038527|-0.00006624|0.00006121|-0.00006971|0.00017750|-0.00076943|0.00105191|0.00148072|-0.00264725|0.00189351|0.00062184|-0.00067760|-0.00000103|0.00009033|-0.00023858|0.00009776|0.00020177|0.00015782|-0.00012646|0.00001219|-0.00007805|0.00006027|0.00043366|-0.00061330|0.00033284|-0.00001793|-0.00031527|0.00184729|0.00065020|0.00068991|0.00119407|0.00165402|-0.00284790|-0.00688478|0.12141849|-0.06292673|0.15734773|-0.00627704|-0.00380900|0.00174128|0.00380558|-0.00262508|0.04058795|-0.07744465|0.00874606|-0.03962859|-0.00174257|0.00636262|-0.03950692|-0.00009019|-0.00231892|0.00028451|-0.00060064|-0.00049411|-0.00039093|-0.00061110|0.00138196|0.00015460|0.00023494|-0.00054231|-0.00032019|-0.00517091|0.00087287|0.00063084|0.00080995|0.00368744|-0.00089689|-0.00002282|-0.00022384|0.00025459|0.00082838|-0.00051933|0.00097627|0.00008046|0.00006842|-0.00034867|-0.00037511|0.00063976|0.00215061|0.00016919|-0.00008704|-0.00008393|0.00049327|0.00061428|0.00018375|0.08644924|-0.00018545|0.00003352|-0.00084043|-0.00075280|-0.00542237|0.01697174|-0.00049699|-0.01541563|0.01079829|0.01030018|-0.01203409|0.02947549|0.00524416|-0.00004175|0.00140712|-0.00051036|-0.00037802|0.00097084|-0.00012398|0.00032212|0.00168968|-0.00002179|-0.00018675|-0.00072116|-0.00311385|-0.00124421|-0.00101315|0.00052242|0.00155657|-0.00033870|-0.00006003|-0.00029091|-0.00002637|-0.00112605|0.00053594|-0.00032770|0.00002520|0.00009334|-0.00002360|0.00036834|0.00034308|-0.00021970|-0.00005740|-0.00010891|0.00022913|0.00129249|0.00125006|-0.00068496|-0.01163218|0.03139172|0.00436623|0.00200553|0.00020561|-0.00560151|-0.00522971|-0.01284868|-0.02972002|0.06292096|-0.47785342|-0.00266461|-0.00146338|-0.00327843|-0.00000107|-0.00119128|0.00063676|0.00007170|-0.00008547|-0.00051278|-0.00067016|0.00012931|0.00050123|0.00011984|0.00000261|0.00002661|-0.00069312|-0.00095197|0.00047061|-0.00030817|0.00155118|-0.00040697|-0.00004058|0.00002203|0.00017168|0.00090222|0.00012869|0.00007275|-0.00004370|-0.00002178|0.00010972|0.00004431|-0.00026429|-0.00107399|-0.00028512|0.00015161|0.00045527|0.00025815|-0.00077372|0.00197424|0.03429808|-0.05682443|0.49135481|0.00015712|-0.00031072|-0.00032975|-0.00532678|0.00029207|-0.00261641|0.00124477|-0.00064576|-0.00047284|-0.00368787|0.00106882|-0.00127392|0.00353320|-0.03366337|-0.01243966|-0.06138624|0.01674441|0.00801573|-0.00024601|0.02824964|0.01316383|0.00066909|0.00064660|-0.00011379|0.00400225|0.00288727|0.00007040|-0.00067532|-0.00359273|0.00111301|-0.00030206|0.00060667|0.00007212|-0.00170477|0.00034827|0.00081954|-0.00001838|0.00004632|0.00002355|0.00005139|-0.00002799|-0.00000237|-0.00007165|-0.00011091|0.00010851|0.00027446|0.00169480|-0.00005173|0.00022268|0.00019300|0.00006858|0.06429918|-0.00004841|0.00044896|0.00019219|0.00279377|0.00023444|0.00162127|0.00041010|0.00018410|-0.00025670|-0.00205561|0.00121490|-0.00138324|0.00013070|-0.01872004|-0.00416710|0.01955220|-0.28928116|-0.10462645|0.00062527|-0.01740402|-0.00654220|-0.00208032|0.00100570|-0.00025699|0.00123566|0.00208999|0.00019304|-0.00038537|-0.00164866|0.00067748|-0.00047231|0.00045419|-0.00007731|-0.00073762|0.00042772|0.00064403|-0.00004505|-0.00000027|-0.00005220|0.00008055|-0.00002316|-0.00008716|-0.00008506|0.00004203|-0.00005302|0.00001713|-0.00102807|0.00002078|0.00008562|-0.00001029|-0.00011782|-0.01861128|0.31559277|-0.00027804|-0.00005917|-0.00024051|-0.00299346|0.00091926|-0.00117375|0.00017718|-0.00034754|0.00043128|0.00075845|0.00055751|-0.00018935|-0.00183534|0.00897436|0.00422879|0.01033444|-0.10793421|-0.10519407|-0.00199205|0.01726483|0.00582400|0.00045786|0.00054148|0.00018148|-0.00008441|-0.00033430|0.00040305|-0.00041680|-0.00029888|0.00006148|-0.00004773|-0.00000512|-0.00006557|0.00003949|0.00036498|-0.00048231|0.00013256|-0.00006933|0.00022571|-0.00004234|0.00005147|0.00003796|0.00024213|0.00007126|0.00025804|0.00008560|0.00087557|0.00008996|-0.00001760|-0.00003163|0.00009256|-0.00801851|0.11450815|0.11077759|0.00049099|0.00063397|0.00017623|-0.00131636|-0.00117738|0.00086599|0.00159650|-0.00094821|0.00090389|-0.00241378|0.00354149|-0.00131232|-0.00678850|-0.00956085|0.03419355|-0.06203799|-0.00147158|0.03908492|0.00462517|0.00118163|-0.03240036|-0.00170559|0.00268524|-0.00038158|0.00406211|0.00194689|-0.00069166|-0.00106126|-0.00434109|0.00156046|-0.00040532|0.00014040|-0.00059166|-0.00250284|0.00006015|-0.00152223|-0.00010741|0.00001342|0.00012790|-0.00017083|0.00003640|-0.00008628|0.00004671|0.00015787|0.00003044|-0.00002981|-0.00001587|0.00014809|0.00031864|0.00022138|0.00008130|0.00010456|0.00024235|0.00344292|0.06936594|0.00030290|-0.00036411|0.00023952|-0.00008247|0.00033384|-0.00001735|0.00092508|0.00004577|0.00060435|-0.00260117|0.00173836|-0.00053205|-0.00639142|-0.00589516|0.02238690|-0.00212033|-0.06295306|0.02924084|-0.00323035|-0.00048395|0.01782266|0.00031485|-0.00050277|-0.00012893|0.00188413|0.00088526|-0.00038340|-0.00046284|-0.00148249|0.00063795|-0.00033459|0.00006834|-0.00026709|-0.00066787|-0.00025427|-0.00108691|-0.00021344|0.00018252|-0.00022918|0.00011579|-0.00003439|-0.00003777|-0.00028437|-0.00078278|-0.00027848|0.00020699|0.00002817|-0.00027320|0.00021286|0.00000381|0.00005147|0.00519474|0.00529590|-0.03489183|0.00707954|0.06366254|-0.00052340|-0.00013146|-0.00034716|-0.00047929|-0.00031627|-0.00086584|-0.00050481|0.00050288|0.00006788|0.00109645|-0.00235986|0.00060958|0.00506499|0.00483844|-0.00069366|0.03943962|0.02646174|-0.31501010|-0.00201340|0.00109811|-0.01379723|-0.00074848|0.00189471|0.00102255|-0.00038805|0.00028909|0.00025046|0.00037751|0.00085126|-0.00038467|0.00038753|-0.00014793|0.00013648|0.00046192|-0.00024673|0.00041506|0.00015748|-0.00010121|0.00031353|-0.00011298|0.00010101|0.00003347|0.00048690|-0.00018487|0.00042852|-0.00011871|0.00017272|0.00015276|-0.00019137|-0.00021358|0.00004488|0.00228083|-0.00001789|-0.01546051|-0.04462785|-0.03248621|0.34370572|-0.00012940|-0.00224739|0.00057556|0.00075746|0.00050632|-0.00943178|0.00009949|0.00068417|0.00078237|0.00006316|0.00005666|0.00002384|-0.00050170|0.00025660|-0.00011585|-0.00054971|-0.00210757|0.00421851|0.00388227|-0.02933491|-0.00280600|-0.06371132|-0.00074845|-0.01162038|-0.00015021|-0.00009218|-0.00010144|-0.00002586|0.00008332|-0.00006024|0.00000026|0.00001396|0.00002823|0.00008821|0.00002106|-0.00001214|0.00005282|-0.00029842|-0.00067954|0.00005808|0.00006076|-0.00000523|-0.00004776|0.00007307|0.00000129|0.00017005|-0.00013896|0.00027894|-0.00011683|0.00000570|0.00006177|-0.00058473|0.00070317|-0.00009814|0.00060120|-0.00018384|0.00044639|0.05552403|-0.00026384|-0.00072276|0.00031253|-0.00109077|0.00185502|-0.00232610|-0.00084504|-0.00059934|-0.00006350|0.00051074|-0.00022966|0.00026426|0.00004169|0.00030759|0.00021017|0.00110196|0.00033524|0.00075827|0.00219408|-0.01429916|0.00004978|-0.00642988|-0.37183258|-0.02661760|-0.00034428|0.00013488|-0.00005206|0.00006557|0.00009973|-0.00004392|-0.00006368|0.00002856|-0.00002678|0.00001092|0.00009964|-0.00000604|0.00002896|-0.00012818|-0.00028586|0.00006317|0.00001666|0.00000169|-0.00005656|-0.00000465|-0.00014081|-0.00007763|0.00060777|0.00001784|-0.00003017|0.00001336|-0.00002901|-0.00057052|0.00126373|-0.00003225|-0.00022187|0.00019568|0.00003482|0.00744929|0.39490276|0.00062338|0.00191114|-0.00022975|-0.00854540|0.00205855|0.01021038|-0.00194530|-0.00415772|-0.00038655|0.00108105|-0.00039385|0.00031078|0.00079555|-0.00041803|0.00069734|0.00408000|0.00106455|-0.00660023|-0.00040376|-0.01981220|0.00413255|-0.01160518|-0.02368062|-0.05170782|-0.00000486|0.00049430|-0.00002804|0.00005333|-0.00002963|0.00005589|0.00002309|0.00003008|-0.00004377|-0.00001528|0.00011734|-0.00007825|0.00000734|0.00021967|0.00050189|0.00000804|-0.00005230|-0.00018943|0.00001555|-0.00002707|0.00007614|0.00046704|-0.00023382|0.00025136|-0.00003261|0.00000953|-0.00017555|-0.00029672|-0.00046741|0.00017019|-0.00123621|0.00039331|-0.00096867|0.01615892|0.02970899|0.03956045|0.00051308|0.00029240|0.00001820|-0.00205641|0.00301283|0.00418326|-0.00020733|-0.00166088|0.00005128|-0.00004579|0.00038278|-0.00002828|0.00028470|0.00030458|-0.00009098|0.00199568|-0.00237464|-0.00716966|-0.01642729|0.01594718|-0.01163961|-0.23745856|0.11644574|-0.10414199|0.00009065|-0.00023973|0.00015286|0.00001142|-0.00004794|0.00001591|-0.00010698|-0.00000963|-0.00000808|-0.00008463|-0.00009289|-0.00000830|-0.00001263|0.00002153|0.00013735|-0.00005731|0.00000810|-0.00004541|0.00004154|0.00007281|0.00024118|0.00094000|-0.00137549|0.00038895|-0.00008617|-0.00000847|-0.00005310|0.00036405|-0.00043265|0.00031030|-0.00179628|0.00074602|-0.00103205|0.00455992|-0.00147302|0.00074219|0.24950396|-0.00005246|0.00026690|-0.00009361|-0.00175991|0.00063828|-0.00015388|0.00023132|0.00010492|-0.00015155|-0.00006081|-0.00003540|-0.00008963|-0.00014615|0.00053269|-0.00006547|-0.00132895|-0.00153728|-0.00218960|-0.01376098|0.01272513|-0.00754874|0.12222679|-0.15080648|0.06284913|-0.00014480|-0.00008334|0.00013700|-0.00004482|0.00007565|-0.00002065|0.00004057|-0.00003070|0.00001115|0.00002780|-0.00004885|-0.00002015|-0.00001787|0.00003848|0.00008869|-0.00000394|0.00001027|0.00002611|0.00002004|-0.00002513|0.00000956|-0.00046541|-0.00014300|-0.00020168|0.00002756|0.00006815|0.00003557|-0.00025948|0.00041129|0.00013707|-0.00029913|0.00023086|-0.00012077|0.02526515|-0.01196330|0.01328222|-0.12949972|0.14957623|-0.00056213|-0.00136165|0.00023653|0.00400566|0.00083475|-0.00713106|0.00134588|0.00140186|0.00062751|-0.00039463|0.00053022|-0.00020004|-0.00186456|0.00194366|-0.00142405|-0.00678758|-0.00470592|0.01035943|-0.01435398|0.01060805|-0.00190066|-0.10342096|0.06008624|-0.09722202|-0.00038352|-0.00095979|0.00000744|-0.00004983|0.00014480|-0.00010160|-0.00016846|-0.00002170|0.00001138|0.00000340|-0.00011976|-0.00000560|0.00003637|-0.00014149|-0.00041215|0.00012061|0.00001496|-0.00013629|0.00005914|0.00003266|0.00001171|-0.00004589|-0.00056284|0.00035392|0.00002593|0.00004605|0.00011801|0.00011238|0.00060374|0.00008020|0.00199905|-0.00074154|0.00082346|0.00239087|-0.00170688|0.00443208|0.11797250|-0.06589629|0.09135707|-0.00009525|-0.00005728|-0.00000601|0.00089567|0.00019142|-0.00017496|-0.00006865|0.00222851|-0.00062661|-0.00920237|-0.00018981|-0.00049791|0.00724101|0.02959784|-0.01644696|0.00124665|-0.00050910|0.00065594|-0.00014134|0.00013980|-0.00009093|0.00019919|-0.00023197|0.00012704|-0.12886056|0.10163276|-0.07173967|0.01994780|-0.01735096|0.01440468|0.00147358|0.00322712|-0.00053258|-0.00294348|-0.00633436|0.00179460|0.00001517|-0.00004140|-0.00001309|-0.00002896|0.00001083|0.00004456|0.00002595|0.00003212|0.00000048|-0.00003225|-0.00011541|0.00002146|-0.00026784|0.00016453|-0.00001035|-0.00040868|-0.00055262|-0.00021981|-0.00054855|-0.00016602|0.00039083|-0.00003752|-0.00001660|-0.00002831|0.00008466|0.00000494|0.00002973|0.11080523|-0.00001242|-0.00011796|0.00007059|0.00058291|0.00053204|-0.00017213|-0.00198363|0.00163580|0.00103071|0.00321137|0.00271144|-0.00050601|0.00161171|-0.00325586|-0.00421918|0.00059320|0.00062460|-0.00027321|-0.00017530|-0.00025768|-0.00015699|-0.00004498|-0.00002584|0.00000040|0.09609767|-0.35130919|0.21468998|0.01513055|-0.01851119|0.00975345|0.00148860|0.00122061|-0.00205670|-0.00761004|-0.00172947|0.00129402|0.00000707|-0.00001956|-0.00003933|-0.00006517|-0.00000557|0.00004910|0.00003172|0.00001877|-0.00003146|-0.00008699|-0.00007411|-0.00000890|0.00005185|-0.00055248|0.00006572|-0.00017772|-0.00042863|-0.00026057|0.00029551|0.00022713|-0.00000283|-0.00001961|-0.00004681|-0.00002347|0.00000654|-0.00001383|0.00000249|-0.11010145|0.36890152|-0.00000048|-0.00005836|0.00003396|0.00006480|0.00025704|-0.00004111|-0.00145161|0.00139642|0.00252484|0.00265603|0.00043435|-0.00028002|0.00284052|-0.00535031|-0.00650933|-0.00014713|-0.00043848|-0.00010646|0.00003563|-0.00002515|-0.00043561|0.00004099|-0.00003638|-0.00001535|-0.07267697|0.22665898|-0.13339812|-0.00410887|-0.00291183|-0.00585378|0.00028335|-0.00192219|-0.00289594|-0.00160176|0.00127897|0.00073909|0.00000612|-0.00002017|-0.00003642|-0.00000095|-0.00000696|0.00001848|0.00000601|-0.00000487|0.00002979|-0.00002767|-0.00005239|-0.00000795|0.00053755|-0.00054919|0.00017671|-0.00064901|-0.00054440|0.00000377|0.00046698|0.00011321|-0.00043095|-0.00001528|-0.00003192|-0.00000642|-0.00000637|-0.00001446|0.00005721|0.07300022|-0.21964818|0.14384283|0.00001278|0.00000206|0.00002962|0.00002825|-0.00009201|-0.00000928|0.00000012|-0.00012948|-0.00022143|-0.00138884|-0.00192062|-0.00068257|-0.00286288|0.00151558|-0.00109869|0.00018344|-0.00017111|-0.00055176|0.00004695|-0.00006815|0.00005645|-0.00003130|0.00002329|-0.00002591|0.00226776|0.00018580|-0.00054968|-0.02366151|0.02388853|0.03367035|-0.13683791|0.06965780|0.13052778|0.00024123|-0.00163564|0.00005265|-0.00001065|0.00000934|-0.00000187|-0.00000954|0.00000846|-0.00000589|-0.00000977|-0.00000720|-0.00002700|-0.00000582|0.00000773|0.00000257|-0.00003705|0.00007091|-0.00004989|-0.00018221|-0.00011719|-0.00000114|-0.00000141|-0.00001536|0.00002748|-0.00001103|-0.00000278|0.00001223|-0.00000946|0.00000191|-0.00001750|-0.00034119|0.00028778|0.00109744|0.15074015|-0.00000018|-0.00000928|0.00001773|0.00017322|0.00001494|-0.00005458|0.00001744|-0.00006923|0.00018952|-0.00102228|-0.00154238|0.00235167|-0.00356746|0.00171101|-0.00157485|0.00036454|0.00019940|-0.00023801|0.00008081|-0.00005082|0.00006610|-0.00004287|0.00000906|-0.00000560|0.00127299|-0.00213838|-0.00052247|0.00964203|-0.00308688|0.00047569|0.05376132|-0.13351128|-0.15348395|0.00182483|0.00206211|-0.00040394|-0.00000838|0.00000939|-0.00000876|-0.00003210|-0.00000103|0.00000897|0.00000436|-0.00000634|-0.00004946|-0.00004493|0.00000008|-0.00001127|0.00005791|0.00004653|-0.00001498|-0.00011895|-0.00017928|-0.00002229|-0.00009785|-0.00008839|0.00009707|-0.00000780|-0.00001666|0.00000423|-0.00000903|0.00000651|-0.00002287|-0.00073971|0.00054232|0.00083898|-0.08138876|0.15418633|-0.00000490|0.00000147|-0.00000856|-0.00010717|0.00002872|0.00003378|-0.00011298|-0.00004997|-0.00015363|0.00022083|0.00143658|-0.00147291|0.00212098|-0.00093247|0.00075902|-0.00019848|-0.00005137|0.00010542|-0.00004853|0.00006298|-0.00004567|0.00003372|-0.00001624|-0.00001172|-0.00017310|0.00042472|-0.00021558|-0.01004298|0.01220428|0.00929174|0.15206147|-0.20322503|-0.30138549|-0.00289021|-0.00068231|0.00011413|0.00000529|-0.00000827|0.00000346|0.00001976|0.00000220|-0.00000366|-0.00000433|0.00000523|0.00002950|0.00001641|-0.00000539|0.00001115|-0.00006014|0.00000361|-0.00000135|0.00008651|0.00008038|0.00003758|0.00008996|0.00005246|-0.00004948|-0.00000061|0.00000477|0.00000205|0.00000540|-0.00000440|0.00001864|0.00073086|-0.00039043|-0.00036067|-0.14337035|0.18736524|0.29793896|-0.00000117|0.00001681|-0.00001157|-0.00001978|-0.00008582|0.00008485|0.00031176|0.00035028|-0.00003670|-0.00096508|-0.00133693|0.00089125|-0.00081123|-0.00087555|0.00049713|-0.00030869|0.00058570|0.00020676|-0.00005996|-0.00011876|0.00003191|-0.00002854|0.00005699|-0.00002516|-0.00658670|0.00310329|-0.00368827|-0.02039958|-0.04599454|-0.00133156|-0.15818388|-0.16219128|-0.01364440|0.00327535|0.00168924|0.00078884|-0.00001236|0.00000760|0.00000505|0.00001691|0.00000325|-0.00000858|-0.00000760|-0.00001591|0.00000257|0.00003473|0.00001876|-0.00001108|-0.00003200|-0.00003290|-0.00001821|0.00008422|0.00003221|-0.00001585|-0.00003470|-0.00003122|0.00001525|-0.00000064|0.00000470|0.00001127|-0.00000445|-0.00000726|-0.00001591|-0.00006517|0.00010253|-0.00010220|0.01181676|0.01975547|0.00164490|0.17222228|-0.00000533|-0.00000219|-0.00000266|0.00002176|0.00005709|-0.00001504|-0.00011283|-0.00000829|-0.00013008|0.00029078|0.00076326|0.00000116|0.00192479|-0.00070453|0.00041357|-0.00010651|-0.00012758|-0.00027386|-0.00006793|0.00000710|0.00000053|0.00000945|-0.00001227|0.00000739|-0.00057472|0.00065030|-0.00004423|0.00921944|0.00944172|0.00547161|-0.18529279|-0.40160504|-0.07746576|0.00066132|0.00055415|-0.00046050|0.00001102|-0.00001135|-0.00000119|-0.00000214|-0.00000499|0.00000519|0.00000445|0.00001126|0.00001283|0.00000184|-0.00000755|0.00000464|-0.00003600|0.00000264|0.00001006|0.00002061|0.00002731|0.00002219|0.00009515|0.00006888|-0.00003850|-0.00000042|-0.00000353|-0.00000402|0.00000556|-0.00000144|0.00000283|0.00029955|0.00006301|-0.00022458|-0.01062705|-0.01759933|0.00344114|0.18443090|0.40861556|0.00003538|0.00001489|0.00001836|-0.00010813|-0.00009355|0.00019052|0.00054828|-0.00002182|-0.00002560|-0.00105642|-0.00205412|0.00052473|-0.00233391|0.00243811|-0.00064389|0.00029461|-0.00003841|0.00034894|0.00011125|0.00009580|-0.00011175|0.00004453|-0.00002085|0.00000286|0.00581802|0.00040235|0.00043548|-0.00802324|-0.00477151|-0.00293754|0.00688962|-0.03146151|-0.03215582|0.00242248|0.00054951|-0.00029586|0.00000110|-0.00001340|0.00000712|0.00000582|0.00000159|-0.00002977|-0.00001443|0.00001783|-0.00000854|0.00005423|0.00000901|-0.00002896|0.00003698|0.00003104|-0.00001742|-0.00001898|-0.00002927|-0.00002308|-0.00003643|-0.00004189|0.00001113|-0.00000682|0.00000727|0.00000938|0.00000546|-0.00000172|0.00002244|-0.00061906|-0.00030393|0.00029304|-0.01959775|-0.03432489|-0.00483487|0.01576493|0.06923020|0.03911274|0.00003551|-0.00001672|0.00000598|-0.00016215|-0.00000611|0.00011000|0.00238817|0.00195587|-0.00084008|0.00264509|-0.02824600|0.01187761|-0.00808466|-0.00126446|-0.00009274|0.00090359|-0.00127611|0.00047336|0.00057884|-0.00000392|0.00005794|-0.00009905|0.00012498|-0.00003921|-0.00218962|0.00460273|-0.00246893|0.01427741|0.01725271|-0.00591447|0.00146912|-0.00147952|0.00097750|-0.11098220|-0.10072068|0.03564270|-0.00004861|0.00005557|0.00001343|0.00000450|0.00001687|-0.00001864|-0.00000778|-0.00003546|-0.00006096|-0.00002580|0.00004289|-0.00000949|-0.00053738|-0.00028606|-0.00011260|-0.00041228|-0.00028525|0.00008025|-0.00029121|-0.00019763|0.00010720|0.00000977|0.00001556|0.00003464|-0.00003636|0.00000559|-0.00003657|0.00110688|0.00077828|-0.00024736|0.00006316|0.00012539|-0.00002230|-0.00024049|-0.00017088|-0.00021752|0.09963556|0.00005078|-0.00000568|0.00000853|-0.00009452|0.00000570|-0.00020176|-0.00087562|0.00000163|-0.00060667|0.00181583|-0.00044692|-0.00048228|-0.00030175|0.00054248|0.00072207|0.00016396|0.00042222|0.00058703|0.00009641|-0.00001287|0.00005012|-0.00004136|0.00002552|-0.00004017|0.00331991|-0.00255815|0.00374970|-0.01564164|-0.01175586|0.00410360|0.00044861|0.00098985|-0.00255891|-0.09715856|-0.30918613|0.10892476|-0.00000886|0.00001430|-0.00000260|-0.00001243|-0.00000286|-0.00000154|-0.00000842|-0.00000167|-0.00001845|-0.00007629|-0.00000374|0.00001688|-0.00049124|0.00002458|-0.00010690|0.00009618|0.00003057|-0.00000102|-0.00019757|-0.00012571|0.00002626|0.00000030|-0.00001399|0.00000622|-0.00002200|0.00000341|-0.00001158|-0.00112272|-0.00012906|0.00086189|0.00051617|-0.00048840|0.00025210|0.00053245|-0.00017418|0.00037927|0.10901236|0.32284496|0.00009347|0.00004822|0.00001807|-0.00006933|-0.00013032|0.00000640|0.00056001|-0.00131783|-0.00137925|-0.00194298|-0.00156015|-0.00050900|-0.00065691|0.00130614|0.00186395|-0.00019440|0.00057295|0.00143621|0.00001405|-0.00002938|-0.00009664|0.00002622|-0.00002204|-0.00001566|-0.00012441|0.00359631|0.00404525|0.00514147|0.00627842|-0.00175633|0.00063523|-0.00134011|-0.00453560|0.03661308|0.10761287|-0.07072290|0.00003832|-0.00004074|0.00000528|-0.00001061|-0.00002649|-0.00004223|-0.00001821|0.00005269|-0.00000162|0.00002566|-0.00000238|-0.00001548|-0.00038510|0.00018206|-0.00024284|0.00034871|0.00013809|-0.00007448|-0.00028509|-0.00014683|-0.00000720|-0.00001324|-0.00000768|0.00000398|-0.00000104|-0.00000391|0.00001646|-0.00019415|0.00113687|0.00265840|0.00073415|-0.00067729|0.00019818|-0.00103519|0.00003709|0.00013632|-0.03929973|-0.11565658|0.06901072|
163.11095
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
68.4746 109.0351 119.9616 204.8411 228.2000 235.5294 257.4327 294.1658 339.8641 382.6536 432.1851 452.6694 470.0573 531.5746 604.0128 627.2053 673.7234 710.9297 714.4620 786.3700 812.6445 853.8380 867.5652 880.6949 935.6512 937.4773 994.0408 1046.2044 1055.9739 1075.5934 1116.2902 1139.8847 1206.1220 1215.8742 1251.4438 1285.0282 1293.4474 1310.6292 1332.1287 1409.9404 1420.1893 1458.7800 1469.4665 1491.7517 1553.7060 1584.5015 1605.1137 1617.2519 1630.2645 1634.5745 1646.0714 1648.8466 1721.5806 1813.9694 1842.8112 1883.9313 3159.0851 3212.4463 3226.6896 3241.2586 3278.4043 3292.0314 3321.2319 3393.1392 3420.1271 3732.5540 3749.6309 3835.2161 3909.7599
3.3178 1.1194 3.1888 3.9357 3.1198 1.5288 1.5949 2.7538 3.4666 2.5776 3.9046 2.6805 1.3124 2.9510 2.6528 3.8840 4.8814 3.4563 2.8043 3.9605 1.1514 1.4390 2.6894 2.2969 1.5843 1.6369 2.4700 1.4705 1.6262 1.6382 4.6296 1.7771 1.9877 2.0791 1.9268 2.3597 1.4113 1.4438 1.4073 2.8704 2.2814 1.4023 2.0736 1.3552 1.2637 1.9725 1.2584 2.2761 1.1694 1.0551 2.5832 1.0687 4.8973 1.9285 1.9459 5.2649 1.0718 1.0374 1.0911 1.0877 1.1019 1.1032 1.0625 1.1165 1.0977 1.0538 1.0753 1.0910 1.0810
0.0092 0.0078 0.0270 0.0973 0.0957 0.0500 0.0623 0.1404 0.2359 0.2224 0.4297 0.3236 0.1708 0.4913 0.5702 0.9002 1.3054 1.0292 0.8434 1.4430 0.4480 0.6181 1.1926 1.0497 0.8172 0.8476 1.4380 0.9483 1.0684 1.1166 3.3990 1.3604 1.7037 1.8110 1.7779 2.2958 1.3912 1.4613 1.4714 3.3620 2.7111 1.7583 2.6381 1.7768 1.7973 2.9177 1.9102 3.5075 1.8312 1.6609 4.1239 1.7118 8.5519 3.7387 3.8934 11.0096 6.3023 6.3079 6.6931 6.7324 6.9775 7.0444 6.9055 7.5737 7.5651 8.6503 8.9078 9.4552 9.7360
1.6854 25.7558 1.0158 5.5532 5.2874 1.8158 1.7476 0.9550 16.9609 18.3022 2.7242 5.5824 130.3282 7.1006 7.4629 1.5624 20.9455 22.9306 13.7415 6.0483 0.6888 26.3625 34.8868 41.5561 111.7195 121.8246 4.5151 34.7370 7.2183 4.9241 8.3958 7.4463 11.7694 10.9243 8.3634 21.5539 1.6406 18.0835 3.9562 12.0590 30.9053 4.4411 15.3780 13.9644 6.8701 27.2407 14.2049 34.9314 4.5869 3.1758 34.5330 0.6384 46.2578 21.7242 84.2855 15.7472 49.8372 28.8510 34.8420 25.4163 42.2914 42.8066 19.4628 23.0197 11.1095 4.9322 2.1567 13.8640 82.9195
1.7395 3.2351 4.4966 1.6435 2.7287 0.6750 1.1115 1.7389 0.9800 3.1748 4.7616 3.6932 4.7085 0.5873 2.5292 6.5473 14.3098 1.5279 3.2089 5.9141 3.5077 4.7814 3.6819 3.9109 4.1278 1.8443 5.2342 1.8943 3.4907 2.3345 16.0379 2.5731 4.6610 13.1269 3.3483 2.5798 4.4840 16.7525 7.0088 10.1128 6.7024 12.6634 5.5672 6.6403 0.5296 15.9922 12.9456 3.0702 13.4135 21.5202 20.9691 13.6449 65.2299 29.6168 13.1149 38.7976 125.1553 96.9685 71.9441 89.4840 60.3672 54.5747 109.0430 79.2870 90.7857 212.1227 107.1735 82.2878 72.4065
0.7494 0.7391 0.7486 0.7348 0.7498 0.7500 0.7331 0.7499 0.7322 0.7318 0.3181 0.3161 0.7500 0.7305 0.7086 0.5835 0.1348 0.7160 0.5654 0.1826 0.7335 0.4496 0.7328 0.5600 0.7490 0.6829 0.6448 0.1907 0.5463 0.5351 0.0992 0.7034 0.6216 0.7190 0.2691 0.7454 0.7482 0.4820 0.6311 0.5702 0.7010 0.7435 0.5768 0.7499 0.6688 0.3344 0.4794 0.3284 0.4269 0.7271 0.4913 0.5399 0.2289 0.3033 0.6097 0.2479 0.1677 0.0425 0.4473 0.2963 0.7243 0.6470 0.1118 0.7500 0.3000 0.1756 0.2809 0.7097 0.2715
0.8568 0.8500 0.8563 0.8471 0.8570 0.8571 0.8460 0.8571 0.8454 0.8451 0.4827 0.4804 0.8571 0.8442 0.8295 0.7370 0.2375 0.8345 0.7223 0.3088 0.8463 0.6203 0.8458 0.7179 0.8565 0.8116 0.7841 0.3204 0.7066 0.6972 0.1806 0.8259 0.7667 0.8366 0.4241 0.8542 0.8560 0.6505 0.7738 0.7263 0.8242 0.8529 0.7316 0.8571 0.8015 0.5012 0.6481 0.4944 0.5984 0.8420 0.6589 0.7012 0.3726 0.4654 0.7575 0.3973 0.2872 0.0816 0.6181 0.4571 0.8401 0.7856 0.2010 0.8571 0.4615 0.2988 0.4386 0.8302 0.4270
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
6 6 7 6 6 6 6 6 7 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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
863.79754 2887.70449 3297.28009
0.99999 0.00078 0.00534 -0.00071 0.99992 -0.01233 -0.00535 0.01233 0.99991
1
0.10027 0.02999 0.02627
2.08931 0.62497 0.54734
98.52 156.88 172.60 294.72 328.33 338.87 370.39 423.24 488.99 550.55 621.82 651.29 676.31 764.82 869.04 902.41 969.34 1022.87 1027.95 1131.41 1169.21 1228.48 1248.23 1267.12 1346.19 1348.82 1430.20 1505.25 1519.31 1547.54 1606.09 1640.04 1735.34 1749.37 1800.55 1848.87 1860.98 1885.70 1916.64 2028.59 2043.34 2098.86 2114.23 2146.30 2235.44 2279.74 2309.40 2326.86 2345.59 2351.79 2368.33 2372.32 2476.97 2609.90 2651.39 2710.56 4545.22 4621.99 4642.49 4663.45 4716.89 4736.50 4778.51 4881.97 4920.80 5370.31 5394.88 5518.02 5625.27
0.230228
0.240839
0.241784
0.194226
-511.450530
-511.439918
-511.438974
-511.486531
1.595070D-04
MUNgauss
RevisionA2.1
retrievium
03-Jan-2023
GDB_13 Smiles: CC1NC2=C(CC1=C)NC(N)=C2
RHF
6-31G(d)
(6D,10F)
C1
163.110948
|X|Y|Z|
20.747491 14.131984 39.335930
22.593631
9
|36.858105|
|12.441442|36.858105|
|7.773184|12.990200|53.358707|
|6.088196|7.920211|18.326852|36.858105|
|5.619910|6.854898|10.607416|14.092437|36.858105|
|6.021732|7.405450|8.595285|7.518864|12.733339|36.858105|
|7.520234|12.493864|10.434255|6.858242|7.820383|12.545821|36.858105|
|5.424553|7.646240|7.332706|4.795499|5.290684|7.652469|14.435612|36.858105|
|4.167577|4.622641|7.269320|8.654706|13.851860|7.418835|5.056389|3.922838|53.358707|
|3.796986|4.165082|7.175337|8.525438|8.535593|5.171806|4.136429|3.311498|19.049988|36.858105|
|3.011137|3.189038|5.204445|5.248122|5.363585|3.869687|3.192017|2.687645|10.891414|13.536009|53.358707|
|4.416702|5.044569|10.138474|13.302855|8.458250|5.137693|4.547977|3.555146|11.728295|14.019378|10.235692|36.858105|
|17.577848|8.855281|9.672120|5.354124|4.612228|4.589118|5.500574|4.343978|4.955282|3.504947|3.871275|4.188393|0.500000|
|17.547723|8.791871|7.632966|4.678720|4.644583|5.447820|6.916912|5.564546|4.889923|3.218739|3.591379|3.580716|0.299806|0.500000|
|17.576438|8.755888|9.525375|6.574903|6.448927|6.550277|6.712478|4.767835|6.597902|4.323455|4.610527|4.868438|0.302108|0.300697|0.500000|
|8.942244|17.579426|12.596267|5.809112|5.048633|5.485965|8.958212|7.423740|5.064851|3.461255|3.754832|4.153192|0.217572|0.212619|0.173826|0.500000|
|5.803720|9.333438|25.897606|9.527857|6.286441|5.335016|6.632266|5.220954|6.348474|4.722922|4.841942|6.528838|0.154107|0.128076|0.143413|0.239525|0.500000|
|4.537294|5.492351|6.705301|5.775898|8.865935|17.542617|8.876351|7.262424|9.059615|4.655241|4.989585|4.402314|0.101776|0.119589|0.132949|0.125036|0.124873|0.500000|
|6.189868|6.312467|7.094575|5.974407|8.887047|17.465470|8.863038|6.238958|8.741253|4.610182|4.921236|4.458000|0.128662|0.164350|0.203086|0.133891|0.120994|0.303015|0.500000|
|4.309083|5.463534|5.852764|4.116539|4.764960|6.976193|9.072694|17.694171|5.096722|3.108845|3.514655|3.207111|0.098658|0.124321|0.111201|0.145328|0.116981|0.217212|0.163460|0.500000|
|5.090099|6.998728|6.773553|4.164345|4.276941|5.472629|9.089791|17.694055|4.498775|2.914313|3.279432|3.192454|0.119190|0.148699|0.118649|0.225818|0.139666|0.143362|0.132149|0.289344|0.500000|
|3.673015|3.922660|5.789499|6.036904|8.975674|6.577049|4.429311|3.594784|26.100019|9.166594|9.915791|6.044884|0.089292|0.091272|0.118870|0.090045|0.105366|0.178648|0.172531|0.098664|0.084186|0.500000|
|2.712273|2.933619|4.739245|4.608821|4.749663|3.577055|2.993312|2.582383|9.162044|9.472517|25.872268|6.208747|0.071171|0.066939|0.082769|0.071766|0.092922|0.097515|0.091361|0.069810|0.064529|0.177137|0.500000|
|2.878713|2.994974|4.935853|4.744445|4.530041|3.377626|2.900713|2.461203|8.135138|9.528171|25.947572|7.004350|0.077390|0.069886|0.089388|0.072933|0.094147|0.087766|0.088841|0.065124|0.062315|0.150600|0.326189|0.500000|
|3.931488|4.388246|8.766121|8.479551|5.794785|4.052479|3.815146|3.108252|7.983096|8.757213|8.769660|17.776585|0.108982|0.089568|0.116525|0.105729|0.168320|0.099003|0.100435|0.077937|0.080001|0.127433|0.154252|0.189275|0.500000|
511.180924
-2608.794494
950.329209
-71.386638
-1218.670999
706.990240
-511.680759
2.000978
4037FFFFFFFFFFF3
41A420E6F5FFFFFD
413D472165D17459
40C376FFFFFFFFFF
BFF0000000000000
4163DEE360000000