Version2.5
2022-11-22T21:34:55Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
07-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1C=C(NC=N)C=CCC1=C
RHF
6-31G(d)
(6D,7F)
CC1C=C(NC=N)C=CCC1=C
C1[X(C10H14N2)]
72
C1
208
CC1C=C(NC=N)C=CCC1=C
N=CNC1=CC(C)C(=C)CC=C1
CC1C=C(NC=N)C=CCC1=C
InChIKey=ULIJUHDFHHWQBS-UHFFFAOYSA-N
InChI=1S/C10H14N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h3,5-7,9H,1,4H2,2H3,(H2,11,12)
InChI=1/C10H14N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h3,5-7,9H,1,4H2,2H3,(H2,11,12)/f/h11-12H
CC1C=C(NC=N)C=CCC1=C
C01[X(C10H14N2)]
72
C1
208
CC1C=C(NC=N)C=CCC1=C
NCN[C@H]1CCC[C@H]([C@H](C1)C)C
C[C@@H]1CCC[C@@H](C[C@@H]1C)NCN
InChIKey=KBRPHYPAWWEHDR-UTLUCORTSA-N
InChI=1S/C10H22N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9+,10+/m1/s1
InChI=1/C10H22N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9+,10+/m1/s1
4.951919418015D+02
-2.525356709909D+03
684.6655167084
-495.6548718
1-A
2229.1504
44
164
208
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.58038 -15.52192 -11.30820 -11.26748 -11.23247 -11.22903 -11.22497 -11.22418 -11.21813 -11.21731 -11.21050 -11.20328 -1.27648 -1.17091 -1.12257 -1.05252 -1.04061 -0.97392 -0.92569 -0.87422 -0.81744 -0.80372 -0.74233 -0.70504 -0.68414 -0.66004 -0.63138 -0.61688 -0.60571 -0.60004 -0.58890 -0.55461 -0.54662 -0.53466 -0.52612 -0.51113 -0.48563 -0.47282 -0.45185 -0.42218 -0.41067 -0.35386 -0.34406 -0.29341
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.13533 0.19268 0.21226 0.22442 0.23594 0.26192 0.26848 0.28043 0.28298 0.30199 0.32006 0.32094 0.32976 0.33624 0.34748 0.35161 0.37265 0.38153 0.41497 0.42450 0.42876 0.44453 0.49689 0.51801 0.54355 0.54685 0.56007 0.59390 0.63385 0.67485 0.67675 0.72776 0.73239 0.74295 0.78058 0.79236 0.79837 0.80136 0.81584 0.83163 0.84986 0.85311 0.87000 0.88131 0.89766 0.90882 0.93221 0.94126 0.95443 0.97553 0.99358 1.02376 1.02982 1.04715 1.06302 1.06873 1.09709 1.10393 1.11278 1.12568 1.14301 1.15228 1.15579 1.16738 1.16962 1.18512 1.18763 1.19088 1.20469 1.20921 1.21763 1.23922 1.25227 1.26482 1.27275 1.28459 1.30926 1.32044 1.37508 1.40104 1.41556 1.44500 1.45385 1.51097 1.52777 1.55397 1.58388 1.61436 1.65870 1.68194 1.73630 1.77033 1.78333 1.81130 1.82896 1.88299 1.90853 1.92369 1.98511 2.02099 2.02883 2.06389 2.07140 2.09656 2.12639 2.14687 2.16096 2.17936 2.20862 2.21835 2.25000 2.26091 2.29606 2.31175 2.32718 2.34076 2.36523 2.41916 2.43131 2.47407 2.49596 2.54596 2.55691 2.56870 2.58439 2.62259 2.66821 2.68083 2.70253 2.70624 2.72497 2.73647 2.77707 2.79417 2.80745 2.81987 2.88477 2.90912 2.93542 2.96463 2.98956 3.01079 3.06384 3.10655 3.15886 3.19259 3.22297 3.28644 3.36069 3.40363 3.51701 3.65801 4.21745 4.42797 4.52658 4.59332 4.63032 4.64038 4.67401 4.77267 4.83151 4.93748 5.03482 5.14051
11.66651
-1.0253 2.3655 -0.2862
2.5940
|XX|YY|ZZ|XY|XZ|YZ|
-62.1530 -68.5405 -74.1762 -6.7118 -1.3003 3.8339
|XX|YY|ZZ|XY|XZ|YZ|
6.1369 -0.2506 -5.8863 -6.7118 -1.3003 3.8339
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-81.5824 8.6788 2.2062 -5.1116 10.7283 10.8875 0.0679 -2.2938 1.3285 -1.2214
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1674.7196 -611.0641 -440.7113 -8.0450 -69.2995 -36.2440 9.6572 8.0682 10.0322 -398.0359 -388.1107 -173.2651 -0.8623 -0.3094 1.9802
0
|0.63251882|0.01987824|0.63304771|0.04431344|-0.04266065|0.57082290|-0.10532220|0.01538748|0.03256799|0.55317684|0.01704107|-0.11047998|-0.03088707|-0.01419428|0.59234388|0.03828515|-0.03253472|-0.17685000|0.05021062|-0.06860836|0.60525351|-0.02175387|0.00312519|0.00839302|-0.23535367|-0.01048677|-0.00047747|0.78375877|0.01677246|0.00319340|0.00230324|-0.02556773|-0.10127063|0.01195319|-0.10259294|0.62068716|0.03216163|0.00252534|0.00094126|0.00876914|0.01846264|-0.08698496|0.10098749|-0.32020734|0.40466096|0.00170838|-0.00006213|-0.00209283|-0.02154027|0.01747274|-0.01760815|-0.35313061|0.19816532|-0.14923189|0.78516792|-0.00063753|0.00017656|0.00070839|0.00096604|0.00999226|-0.00507234|0.17411860|-0.27813496|0.14844643|-0.11546526|0.63626547|0.00287211|-0.00013019|0.00019649|-0.00267393|-0.00690364|0.00183199|-0.13548524|0.15258864|-0.18153049|0.13397143|-0.28923898|0.39652116|-0.00375269|-0.00142449|-0.00178685|0.00491187|0.00583203|0.00271219|-0.06542464|-0.01136646|-0.00445967|-0.26683386|-0.03514776|-0.00955121|0.74240177|-0.00143883|0.00015539|0.00009308|0.00073901|0.00076990|0.00823720|0.02720186|0.01499002|0.00050745|-0.06088776|-0.15486661|0.01140183|-0.00339862|0.92322461|-0.00242349|-0.00016906|-0.00038478|-0.00044057|0.00587047|0.00785404|-0.01852124|-0.00143071|0.00964322|0.01320006|0.00965289|-0.06150681|-0.11174479|-0.01236444|0.11502620|0.00169696|0.00058429|0.00059364|-0.00129062|-0.00146506|-0.00373519|0.00389372|-0.00191935|0.00322997|-0.04618754|0.01425370|0.01661810|-0.29012187|0.09454003|0.06014023|0.74706843|-0.00152600|-0.00079597|-0.00090478|0.00124572|0.00250669|0.00103430|-0.01196022|-0.00358405|-0.00086715|0.01433001|0.02979793|-0.00045806|0.05720336|-0.21829828|-0.01631578|0.06761342|1.08894970|-0.00018500|-0.00010555|0.00003639|-0.00024364|0.00110723|0.00032278|-0.00545194|-0.00153434|0.00050435|0.00224010|0.00576175|-0.00528192|0.08461346|-0.05338902|-0.07501986|-0.10359690|0.16559997|0.26065422|-0.00011162|-0.00004960|-0.00002951|0.00008161|-0.00015905|0.00027327|0.00068093|0.00006558|0.00000617|0.00409569|-0.00099683|-0.00158581|0.01701645|0.05323082|0.00822815|-0.15326686|-0.01920930|0.01437750|0.53890350|0.00096405|0.00041871|0.00048965|-0.00075701|-0.00121020|-0.00135957|0.00445240|0.00164917|0.00043415|-0.01407932|-0.00552934|0.00518295|0.04230697|-0.05489538|-0.03197204|-0.10490333|-0.70358733|-0.11373728|-0.10667989|0.88589891|0.00007154|0.00009702|-0.00004583|-0.00018358|-0.00008062|-0.00006362|0.00084366|0.00000890|0.00094405|-0.00365672|-0.00001194|-0.00278535|0.00618225|-0.02777444|-0.00345871|-0.00400361|-0.13232128|-0.09620452|-0.12395144|0.20213320|0.13190091|-0.00004257|0.00047951|-0.00037308|-0.00114386|-0.00050299|-0.00069986|0.01920494|0.01545403|-0.00989377|-0.11936222|-0.00088963|-0.01284710|-0.01607875|-0.04062015|0.02072962|0.00208316|-0.00502991|0.00051271|-0.00275768|0.00273550|0.00110272|0.88035644|-0.00038524|-0.00034555|-0.00204304|-0.00087796|-0.00202396|-0.00248357|0.00634670|-0.01625786|0.02137359|-0.02891011|-0.19752283|0.08009871|-0.01121050|-0.01353869|0.01073878|0.00132387|0.00036133|-0.00034003|-0.00015176|0.00031667|0.00002444|0.22528153|0.56522315|0.00150456|0.00051244|0.00060688|0.00175197|-0.00253333|-0.00362075|-0.00654716|0.02010832|-0.00700618|0.01691082|0.09437867|-0.14800894|-0.00218336|0.00362837|0.00365038|0.00201111|-0.00374293|-0.00105902|0.00216636|0.00233859|-0.00271701|0.10937245|-0.24020874|0.39585349|-0.00064279|-0.00033802|0.00084911|0.00323235|0.00134635|0.00115528|-0.00371433|0.00611840|-0.00478444|0.00488255|-0.01589428|0.01267513|0.00177847|0.00146542|-0.00052528|-0.00065994|0.00045362|-0.00029198|0.00080321|-0.00057294|0.00036413|-0.46849505|-0.23022933|0.01899771|0.80882563|0.00033068|-0.00017755|-0.00004697|0.00015069|0.00094629|-0.00011179|-0.00393165|0.00156008|-0.00228772|-0.02121316|-0.01659122|0.00788803|-0.00178668|-0.00228297|0.00281169|0.00070470|-0.00295168|-0.00073725|0.00127703|0.00133906|-0.00040631|-0.24867483|-0.26245280|0.06066404|0.24789417|0.59880646|-0.00034477|-0.00029039|-0.00085947|0.00125019|-0.00053427|0.00186406|0.00221428|0.00165210|0.00051829|0.01815336|0.01239335|0.00330168|0.00061156|0.00423661|-0.00070988|-0.00041858|0.00080952|0.00025230|0.00051654|-0.00074058|0.00005994|0.03038668|0.06544016|-0.10746332|0.06592586|-0.24704546|0.41776008|-0.00051037|-0.00024490|-0.00029896|0.00634631|-0.00678747|0.00697123|0.00167371|0.00030984|0.00050087|-0.00057283|0.00359067|0.00061273|-0.00002866|0.00032849|-0.00000784|0.00002645|-0.00009778|0.00001957|0.00016435|0.00005521|-0.00015835|-0.01947428|-0.00102455|-0.01147929|-0.21705569|0.00787528|-0.06453315|0.55869606|-0.00003396|0.00060559|0.00059696|0.00398181|-0.02269516|0.02461751|0.00084694|0.00005240|0.00101774|0.00159397|-0.00120337|-0.00491746|0.00020641|0.00009959|-0.00009816|0.00001284|0.00047479|-0.00007754|-0.00035701|-0.00010917|0.00040345|-0.01877260|0.01019369|-0.01093952|0.00102218|-0.10621195|0.01384619|0.01219725|0.63887749|-0.00032617|0.00013732|0.00186133|0.00187504|-0.00199574|0.01088372|0.00046726|0.00011982|-0.00018722|0.00184572|-0.00438305|-0.00215089|-0.00074658|0.00022136|-0.00063607|-0.00006097|-0.00004719|0.00029333|-0.00008887|-0.00002580|-0.00001621|0.00474016|-0.00170516|0.01047070|-0.06282015|0.01714023|-0.12651668|-0.00042166|0.01857503|0.59878397|0.00642368|0.01389213|-0.00122291|-0.09885937|-0.03619405|-0.01138837|-0.01399581|-0.03880887|-0.00477776|0.00020893|-0.00119790|-0.00021689|-0.00010329|0.00049540|0.00116701|0.00007179|0.00004356|0.00026810|-0.00009476|0.00000208|0.00001206|0.00143949|-0.00081483|0.00014843|0.00367137|0.02768546|-0.02798409|-0.09687548|0.00594697|-0.01699947|0.35387836|-0.00018740|-0.01392767|-0.00800736|-0.02738271|-0.21747091|-0.00972499|-0.01350846|-0.00341921|-0.00092351|0.00118922|0.00126668|-0.00019144|0.00305445|-0.00070670|0.00029168|-0.00110862|0.00194437|0.00016305|-0.00009530|-0.00103850|0.00000405|-0.00128102|0.00207613|-0.00282534|0.00565719|0.00250242|0.00052989|0.00231030|-0.16902774|0.06501342|0.11086961|0.60140968|-0.00967799|-0.03586800|-0.00420194|-0.01226204|-0.01818351|-0.10697861|-0.00140394|-0.00080607|-0.00162511|-0.00104060|-0.00163595|0.00070214|0.00032297|-0.00003917|-0.00031177|-0.00036818|0.00033476|0.00043630|0.00010955|-0.00025412|-0.00039686|0.00161265|-0.00095056|0.00211315|-0.00452559|0.00955988|-0.01423129|-0.01383153|0.07342584|-0.17956654|0.24904993|0.06268824|0.85746136|-0.00143302|-0.00077847|0.00140489|0.00125010|-0.00675061|-0.01129700|0.00049512|-0.00022573|-0.00114800|0.00064131|-0.00042945|-0.00001479|-0.00052580|0.00004353|0.00000138|0.00027232|-0.00017539|0.00005756|-0.00012289|0.00010817|-0.00007103|0.00020397|-0.00026750|0.00026897|0.00014635|-0.00054616|0.00000242|0.00616129|-0.00146666|-0.00692807|-0.15810994|-0.06592560|-0.20207511|0.27018299|-0.00304902|-0.00505409|0.00106179|-0.01757618|-0.01062769|-0.03327546|0.00155478|-0.00235888|-0.00197394|-0.00003181|-0.00093109|0.00107103|-0.00165943|0.00067373|0.00022504|0.00048697|-0.00103098|-0.00009444|0.00010187|0.00050771|0.00005547|0.00085781|-0.00024221|0.00003149|-0.00248128|-0.00322230|0.00281628|0.01057334|0.01124470|0.02473836|-0.06755357|-0.17048803|-0.12015241|0.12966716|0.73394080|-0.00041568|0.00132053|0.00048845|-0.00537165|-0.00572392|-0.00159888|0.00122372|-0.00012027|0.00118192|0.00009432|0.00039849|-0.00007188|-0.00001914|0.00013928|0.00027016|0.00011658|-0.00021422|-0.00030482|0.00001415|0.00016061|0.00033369|-0.00072405|0.00019501|-0.00062934|0.00324671|0.00226832|-0.00090655|-0.01475723|-0.00339768|-0.02798123|-0.20170864|-0.11975089|-0.52123048|0.28462053|0.02315910|0.85624165|-0.07321491|-0.06162686|-0.00414100|0.00279376|0.01587161|0.00020975|0.00073291|0.00051640|-0.00056756|-0.00018905|-0.00004959|-0.00020875|0.00036709|-0.00002178|-0.00005442|-0.00022712|0.00025669|0.00002972|0.00001786|-0.00015936|-0.00002582|0.00003086|0.00030354|-0.00006129|0.00000570|-0.00003398|0.00008255|-0.00016949|-0.00016768|0.00020504|-0.00094270|0.00013874|0.00287824|0.00053862|0.00082641|-0.00000690|0.07195740|-0.06008355|-0.33011146|-0.01655696|-0.00319386|-0.01209887|0.00084817|-0.00085502|0.00102416|0.00039241|0.00038484|-0.00018636|0.00056841|-0.00003533|0.00000428|0.00009750|0.00009139|-0.00018228|-0.00001271|0.00006231|0.00011872|0.00000102|0.00017272|-0.00005997|-0.00001004|-0.00031842|0.00020280|-0.00020653|-0.00028319|0.00036297|0.00001057|0.00141318|0.00101979|-0.00290563|-0.00000341|-0.00093654|0.00012060|0.06733509|0.35694853|-0.00361544|-0.01513569|-0.05859533|-0.00751595|-0.03430691|-0.00172554|-0.00132113|0.00062843|0.00108473|0.00051369|0.00012528|0.00013171|-0.00025369|-0.00010396|-0.00002139|0.00016084|-0.00015657|-0.00002168|-0.00001398|0.00010086|0.00004690|0.00017565|0.00029363|-0.00005385|-0.00026092|0.00011176|0.00024541|0.00000191|0.00043491|-0.00067033|0.00401643|-0.00017250|-0.00637198|-0.00042638|-0.00174893|0.00024391|0.00195011|0.01950384|0.06106979|-0.33858724|-0.02875237|-0.00034047|-0.01226656|-0.00198478|-0.00194738|-0.00042085|0.00251869|0.00274808|0.00109660|-0.00053194|0.00088870|-0.00144785|0.00002215|-0.00011625|0.00068624|-0.00078972|-0.00008285|-0.00006675|0.00046566|0.00007872|0.00041387|-0.00021909|0.00033882|-0.00035234|-0.00011164|-0.00041891|-0.00024743|0.00029256|0.00024422|0.00021806|-0.00064867|-0.00039700|0.00061675|0.00032843|0.00014078|-0.00586833|-0.00141009|-0.00032471|0.36789696|-0.03019988|-0.06359396|0.00096217|0.01560168|0.00106844|0.00028303|0.00025415|-0.00010780|-0.00266700|0.00013444|-0.00017010|0.00028624|0.00052180|0.00002230|0.00023580|-0.00017673|0.00021763|0.00002368|0.00002665|-0.00012759|-0.00000650|0.00007084|0.00035923|-0.00051601|-0.00006612|0.00003643|0.00008476|0.00049755|0.00000907|-0.00005524|0.00065938|0.00037194|0.00066022|-0.00021841|0.00023007|-0.00007641|-0.03785389|-0.00139960|-0.00002066|0.03249617|0.06068660|-0.00211745|0.00074677|-0.06000429|0.03356662|0.00364809|0.00070464|0.00145482|-0.00416957|-0.00477993|-0.00007685|0.00053763|-0.00083277|0.00158799|0.00018341|0.00065936|-0.00060408|0.00068732|0.00006545|0.00003644|-0.00039662|-0.00002510|-0.00014205|0.00028139|-0.00025137|-0.00004529|-0.00016098|0.00017529|0.00001933|-0.00033104|0.00008083|-0.00001171|0.00075958|0.00190508|-0.00050321|0.00025465|-0.00015995|-0.00186321|0.00026596|-0.00061515|-0.00084568|0.00175045|0.05961087|-0.10254509|0.05046837|-0.09073840|0.00578267|-0.00849129|0.01325487|0.00159027|-0.00124414|0.00018569|-0.00016486|0.00008279|0.00001092|0.00020343|-0.00005464|-0.00009365|-0.00012870|0.00017358|0.00004628|0.00002373|-0.00010805|-0.00003292|-0.00057974|0.00033991|-0.00009230|0.00040553|0.00068690|0.00031799|0.00032988|0.00023714|-0.00035734|0.00006331|-0.00019459|-0.00104894|0.00015160|-0.00008978|0.00013763|0.00371184|-0.00389916|0.00854813|-0.01204040|0.01840649|-0.03043612|0.10439746|0.05072333|-0.12080261|0.10879399|-0.00687308|0.00881976|-0.01286383|-0.00068575|-0.00002667|0.00094097|0.00008030|0.00024967|-0.00002570|-0.00003642|-0.00012648|-0.00012138|-0.00000351|0.00008677|0.00001543|-0.00004697|-0.00003719|0.00001783|0.00020632|-0.00007737|-0.00017539|0.00026960|-0.00101860|-0.00009840|-0.00016471|-0.00092921|-0.00012389|-0.00068617|0.00086609|0.00036341|0.00006300|0.00004737|-0.00005865|0.01511516|-0.01572649|0.03012351|-0.00160385|0.00242792|-0.00548324|-0.05757855|0.12779868|-0.08779156|0.10644582|-0.24594188|-0.01237050|0.01610500|-0.02520762|-0.00194491|0.00008794|0.00161026|0.00072448|0.00052935|-0.00023754|0.00035230|-0.00023416|0.00011650|0.00000005|0.00015327|-0.00005188|-0.00006707|-0.00004731|0.00008427|0.00009600|0.00035821|0.00016146|-0.00019955|-0.00043678|0.00049493|0.00002462|-0.00025794|-0.00061532|0.00011747|0.00129978|0.00056349|-0.00004599|-0.00037274|-0.00002274|0.00211522|-0.00080700|0.00382916|-0.00010201|-0.00154652|0.00210130|0.09658248|-0.11757486|0.26665181|0.00671641|-0.00830164|0.01286761|-0.09739179|0.05611173|-0.07840101|-0.01937375|0.02276875|-0.03080852|-0.00558418|-0.00315159|0.00115841|-0.00185264|0.00202768|0.00054169|0.00004456|-0.00104784|-0.00031456|0.00001435|0.00039329|0.00010897|0.00037539|-0.00078807|0.00038554|-0.00017794|-0.00002484|-0.00011988|0.00037076|-0.00219671|-0.00093156|0.00341456|-0.00773845|0.00787118|-0.00024540|-0.00081571|0.00052105|0.00034152|-0.00026296|-0.00099512|0.00060927|-0.00071690|-0.00068010|-0.00057519|0.00125949|0.00331009|0.11165167|-0.00566472|0.00836429|-0.01365357|0.05673574|-0.14235414|0.11399790|-0.00314006|0.00201973|-0.00360300|-0.00079947|0.00086595|-0.00023719|0.00004480|0.00017995|0.00012213|-0.00004145|-0.00008330|0.00009436|0.00004005|0.00002679|-0.00005399|0.00007563|0.00007170|0.00032074|-0.00056242|0.00057514|-0.00058246|-0.00239184|-0.00555986|-0.00419232|0.01316476|-0.02333972|0.03041907|0.00003442|0.00077890|0.00145741|-0.00059836|0.00106715|0.00047924|-0.00039845|0.00022921|0.00105108|0.00140890|-0.00044387|-0.00336821|-0.05729746|0.15697501|-0.01178663|0.01707663|-0.02785618|-0.08063694|0.11641951|-0.22009323|0.00308985|-0.00005284|0.00212806|0.00021276|-0.00054566|0.00041417|-0.00030909|0.00008578|0.00000084|0.00012998|-0.00015122|-0.00009528|-0.00003751|0.00009158|0.00005237|0.00004958|-0.00018042|0.00012453|0.00006982|-0.00006710|0.00000422|-0.00066911|-0.00128370|0.00068545|0.00216829|-0.00262423|0.00364082|-0.00007585|-0.00236679|-0.00002770|-0.00075608|-0.00037539|0.00141067|0.00051345|0.00050319|0.00133688|0.00364931|-0.00344291|-0.00499503|0.08486317|-0.12118263|0.24056760|-0.00157695|-0.00077294|-0.00081820|-0.00908034|-0.02751144|0.01661815|-0.09715869|-0.07829591|0.05327249|0.00958833|0.02097679|-0.01493395|0.00084301|0.00197315|-0.00030003|-0.00005285|0.00037926|-0.00017631|-0.00003755|-0.00010554|-0.00000630|-0.00359121|0.00088749|-0.00146654|-0.00031811|0.00000102|-0.00008654|0.00007584|-0.00011689|-0.00036425|-0.00474836|0.00231250|0.00087156|0.00000935|-0.00122709|-0.00009564|0.00002444|0.00051907|0.00035339|-0.00032129|0.00063327|0.00048529|0.00009607|-0.00000243|-0.00003101|0.00113783|-0.00029677|-0.00021559|0.10496144|-0.00095734|-0.00050834|-0.00046763|0.00121241|0.00124845|0.00302237|-0.07170036|-0.23910299|0.13780589|-0.01267051|-0.01485205|0.01737948|-0.00189425|-0.00020735|-0.00645841|0.00191248|-0.00076529|-0.00058789|-0.00013980|0.00084416|-0.00025301|0.00479651|0.00466604|0.00518819|-0.00049038|0.00016453|-0.00055867|0.00032428|0.00052084|0.00001769|-0.00065611|0.00056188|-0.00027715|-0.00012977|-0.00039747|-0.00013843|-0.00000210|-0.00002383|0.00001860|-0.00014476|0.00001598|0.00036882|0.00006414|-0.00000658|0.00002620|-0.00001102|0.00116007|-0.00063941|0.07976884|0.24819628|-0.00037071|-0.00019575|-0.00016930|-0.00356813|0.00229455|0.00350037|0.05025738|0.13868611|-0.13907176|0.00630156|0.01623325|-0.00089956|0.00154074|-0.00423434|-0.00557508|0.00080538|-0.00023281|0.00008200|-0.00000957|0.00009228|-0.00025593|-0.00198158|0.00595332|0.00701028|-0.00077566|-0.00013166|-0.00093643|0.00008773|0.00062993|-0.00001874|0.00006115|-0.00072654|0.00060124|0.00008262|-0.00009184|-0.00036756|0.00023628|-0.00034914|-0.00023187|0.00005287|-0.00024108|0.00009574|-0.00006776|0.00002648|0.00020525|-0.00000793|-0.00096102|0.00137716|-0.05118507|-0.15597319|0.13512957|-0.00034306|-0.00016997|-0.00018829|0.00016009|0.00081701|0.00064383|0.00053887|-0.00099201|0.00183705|-0.00098877|-0.03817009|0.00607864|-0.09355520|-0.05823439|0.02120082|0.01351554|0.03409945|-0.00825273|-0.00624255|0.00310873|0.00260700|-0.00604751|-0.00105702|-0.00146482|0.00038413|-0.00083552|0.00111212|0.00010016|0.00010509|-0.00003521|0.00011899|0.00014578|-0.00007925|-0.00002442|0.00001196|0.00005515|-0.00001092|0.00003892|-0.00002536|-0.00007598|0.00005034|0.00013056|0.00001940|-0.00001920|-0.00001203|0.00000077|-0.00001690|-0.00003100|-0.00059666|0.00084193|-0.00209336|0.09380785|0.00005087|0.00009007|0.00007174|-0.00024641|0.00039546|0.00025233|0.00263498|0.00156235|-0.00073319|0.00140844|-0.00514762|0.00394600|-0.05890547|-0.50142537|0.04653145|-0.00850838|-0.01775521|0.00440087|0.00453284|0.00039410|0.00056047|-0.00121735|0.00078425|-0.00068992|0.00019027|-0.00012835|0.00030995|-0.00001439|0.00001118|0.00006259|0.00023700|-0.00014697|0.00002311|0.00005362|0.00007946|-0.00004610|0.00000698|-0.00004953|-0.00000758|0.00004379|-0.00002628|-0.00005363|-0.00000460|-0.00000034|-0.00001806|0.00006696|-0.00001898|0.00002491|0.00011529|0.00020096|-0.00056356|0.05936666|0.52015450|-0.00022127|-0.00002022|-0.00010956|0.00037488|0.00024348|0.00017825|-0.00112312|-0.00126975|-0.00010805|0.00112585|0.00308186|-0.00477261|0.01596767|0.06998559|-0.00924267|0.00119450|-0.02332617|-0.00677571|0.00305798|0.00171103|0.00119959|0.00310297|0.00138925|0.00104345|0.00014547|0.00075611|-0.00069623|-0.00016802|0.00009405|-0.00008205|-0.00009961|0.00033145|-0.00015224|-0.00001499|-0.00022824|0.00005027|0.00009534|-0.00015638|-0.00001219|-0.00015191|-0.00002394|0.00005688|0.00004647|0.00009696|-0.00000273|-0.00004527|-0.00004781|-0.00003550|-0.00087647|0.00075110|-0.00013913|-0.02304515|-0.05224654|0.01894627|-0.00002305|-0.00009769|-0.00008752|0.00019204|0.00004832|-0.00049255|-0.00147453|-0.00066061|0.00027001|0.00154790|0.00564368|0.00234367|-0.03224322|-0.01609560|0.00580999|-0.27361596|-0.11358384|0.02058326|0.00677455|-0.00770246|0.00454273|-0.00018259|0.00003208|-0.00026337|0.00003245|-0.00011134|0.00015619|0.00005121|-0.00002528|-0.00002557|-0.00008723|0.00014794|0.00006119|-0.00005400|-0.00009273|-0.00001139|0.00002128|0.00001768|-0.00001344|-0.00007808|0.00001714|0.00005286|0.00001992|-0.00000592|0.00000577|-0.00022008|-0.00000916|-0.00002135|-0.00000264|0.00025632|0.00016820|-0.00063709|0.00035050|-0.00079470|0.29680862|-0.00006778|0.00000480|0.00000367|0.00002765|0.00000831|0.00035915|0.00038640|0.00025597|-0.00009936|0.00147397|-0.00160221|-0.00237308|0.02259124|0.01239488|-0.00340675|-0.11762416|-0.14496902|0.00918012|-0.03810580|-0.02870155|-0.00585310|0.00038738|-0.00019078|0.00012574|0.00002276|0.00026646|-0.00005069|0.00001544|-0.00004029|-0.00000325|-0.00000359|-0.00005520|-0.00000765|-0.00001962|0.00003809|0.00002011|0.00000066|0.00000819|-0.00000114|-0.00000263|0.00000247|0.00001121|-0.00000151|-0.00000777|-0.00001077|0.00008452|0.00000876|-0.00000123|-0.00000601|-0.00017692|-0.00010727|0.00000853|0.00154744|0.00018001|0.13076596|0.15816840|0.00006347|0.00001414|0.00003129|-0.00002065|-0.00032543|0.00001822|0.00145041|0.00063090|-0.00044209|0.00067415|-0.00300330|0.00483603|0.01649261|0.00498288|0.00543710|0.01623259|0.00962150|-0.06997452|-0.00170400|-0.01319193|0.03212478|-0.00023800|-0.00030105|0.00044536|-0.00017089|0.00004426|-0.00007649|0.00001206|-0.00003710|0.00000000|-0.00005169|-0.00006785|0.00000300|0.00001608|0.00001717|-0.00001825|-0.00000151|-0.00000587|-0.00000149|0.00001563|-0.00001219|-0.00002934|-0.00000323|0.00000108|-0.00001311|0.00008885|-0.00000385|0.00000351|-0.00002613|0.00010725|0.00008808|-0.00046697|-0.00053306|-0.00158918|-0.02917536|-0.00071529|0.03942438|-0.00002319|-0.00002724|-0.00000721|0.00006079|-0.00001562|0.00000291|0.00018316|0.00004442|0.00007939|0.00081114|-0.00078431|-0.00006477|0.00394662|-0.00027866|0.00088102|-0.00438294|-0.02110872|-0.00444537|-0.40435996|0.17960482|0.11403946|-0.00036972|-0.00003987|0.00024896|0.00015418|0.00029952|0.00010898|0.00003681|-0.00008970|0.00002007|-0.00002088|-0.00001596|0.00006980|-0.00001504|0.00001281|-0.00004056|0.00000717|0.00000715|-0.00001201|-0.00002754|0.00000425|0.00001353|0.00001087|-0.00001196|-0.00002018|-0.00002290|0.00000912|-0.00001102|-0.00000946|0.00005553|-0.00000544|0.00009490|-0.00018427|0.00110841|0.00331746|0.00006037|-0.00300011|0.40094911|-0.00002893|-0.00001793|-0.00000627|-0.00000407|0.00003143|0.00006379|0.00025652|0.00004048|0.00026959|-0.00068018|-0.00040701|-0.00008281|-0.00463464|-0.00600524|-0.00251767|0.05463784|-0.02962113|-0.01689178|0.10599067|-0.09636033|-0.03591144|-0.00008493|-0.00022046|0.00024946|0.00012374|0.00031248|0.00005560|0.00003312|-0.00009417|0.00002246|0.00000387|-0.00002795|0.00004792|-0.00001553|0.00003599|-0.00002566|0.00000295|0.00000891|-0.00000751|-0.00001653|0.00000852|0.00000961|0.00000986|-0.00001285|-0.00001796|-0.00000316|0.00000475|-0.00000797|-0.00001638|-0.00003757|-0.00009141|0.00114672|-0.00047084|-0.00133978|0.00123451|0.00293638|0.00268926|-0.15762400|0.12974522|-0.00000431|-0.00002093|-0.00000402|0.00009512|-0.00000359|-0.00004619|0.00002620|-0.00003544|-0.00026398|0.00092510|0.00011404|0.00050901|-0.00127886|-0.00339914|0.01370113|0.01149857|-0.00271295|-0.00716883|0.09858677|-0.04951986|-0.06169344|-0.00012966|0.00036118|-0.00036400|-0.00008373|-0.00020807|0.00003332|0.00000548|0.00007944|0.00003920|-0.00000986|0.00003552|0.00002486|0.00000911|-0.00003586|-0.00002724|0.00000658|-0.00001115|-0.00000692|-0.00001877|-0.00000442|0.00000803|0.00000429|0.00000721|-0.00000079|-0.00002359|-0.00000060|-0.00000343|0.00002370|0.00014277|0.00005478|0.00188687|-0.00117564|0.00188787|-0.00307318|0.00292740|-0.01001122|-0.10865177|0.05368774|0.06333904|0.00005566|0.00004373|-0.00003738|-0.00007828|-0.00014867|-0.00005519|0.00012273|-0.00141363|0.00056168|0.00558652|-0.00363665|0.00437195|0.00094261|-0.00002486|0.00119837|-0.00025936|-0.00055681|0.00110861|-0.00119764|0.00008073|0.00145507|-0.26422472|0.06242746|-0.14375406|-0.02292518|0.00749103|-0.01797530|0.00119564|-0.00567872|-0.00053290|0.00027957|-0.00023107|0.00040337|-0.00002193|0.00019757|-0.00017349|-0.00001838|0.00007109|0.00000301|0.00001993|-0.00000456|0.00000079|-0.00003570|-0.00003378|-0.00005762|0.00000258|0.00007983|-0.00001631|0.00032929|-0.00026664|0.00002346|0.00011474|0.00010976|-0.00006315|-0.00003670|-0.00002243|-0.00019126|-0.00015471|-0.00015736|0.00018944|0.28211078|0.00003748|0.00002413|0.00013408|-0.00055672|0.00035472|-0.00009984|-0.00342882|-0.00329280|0.00265760|0.02426240|-0.00690260|0.01912680|0.00106104|0.00077170|-0.00238614|-0.00115184|0.00059875|0.00142743|0.00051259|-0.00071210|-0.00055411|0.06365639|-0.07961935|0.05671551|-0.02177821|0.00799391|-0.01105099|-0.00426512|0.00407519|0.00693409|0.00023150|-0.00058913|0.00035795|0.00010609|0.00021265|-0.00017197|0.00000572|0.00000209|0.00001310|0.00007897|-0.00004693|-0.00005781|-0.00001184|0.00001058|0.00000751|0.00007883|0.00003498|-0.00000404|0.00095671|-0.00133473|0.00023299|0.00010906|-0.00000912|-0.00000681|-0.00003414|0.00002513|0.00003937|0.00008855|0.00014816|-0.00016327|-0.05981708|0.08158847|-0.00008780|-0.00009016|-0.00006578|0.00047309|-0.00011287|-0.00005520|0.00235832|0.00358855|-0.00161715|-0.02073766|0.00519616|-0.00800396|0.00121340|-0.00184204|0.00027892|-0.00003975|0.00289884|-0.00046225|0.00025497|-0.00138482|0.00066493|-0.13919801|0.05615161|-0.15094390|0.00400320|0.00081488|0.00753696|-0.00255427|0.00725698|0.00808107|0.00046573|0.00012205|0.00024277|0.00003604|-0.00017875|0.00005744|0.00003824|-0.00002903|-0.00001434|-0.00005374|-0.00000415|0.00006102|0.00001115|0.00000533|0.00006326|-0.00008053|-0.00001242|0.00000328|-0.00075733|0.00100344|-0.00005142|0.00008094|-0.00006060|0.00039355|0.00000814|-0.00014737|-0.00021443|-0.00024480|-0.00016136|0.00006383|0.15150409|-0.06715999|0.14875475|0.00023086|0.00010332|0.00000955|-0.00015370|-0.00039635|-0.00010342|-0.00066288|-0.00023236|0.00044766|-0.00179424|-0.00350697|-0.00375057|-0.00057288|-0.00090608|0.00064224|0.00040990|-0.00052228|-0.00027945|-0.00010489|0.00042001|0.00008907|0.00283121|-0.02712842|0.02062995|-0.06694903|0.01493051|-0.02126230|-0.00009312|0.02532425|-0.02375977|-0.00639677|-0.00281276|-0.00104628|0.00006396|0.00154626|-0.00124393|-0.00003866|0.00007738|0.00007215|0.00007848|-0.00004561|-0.00007553|-0.00004315|0.00001190|0.00000981|0.00011134|0.00014456|0.00000303|0.00021008|-0.00002073|0.00032199|-0.00033062|-0.00005574|0.00023127|-0.00005233|0.00002519|0.00003168|-0.00004153|-0.00004553|0.00003755|-0.00015472|0.00100599|0.00350224|0.07100231|0.00001474|0.00002266|0.00006964|-0.00033609|0.00024901|-0.00036511|0.00038510|-0.00012581|-0.00051378|-0.00578104|0.00606594|0.00443799|-0.00045610|-0.00122308|0.00065162|0.00049691|-0.00067899|-0.00027307|-0.00001123|0.00046949|-0.00000152|0.00132845|-0.01233788|0.01791322|0.01162669|-0.22620161|0.15774425|-0.00277428|0.00151325|0.00097846|0.00049832|0.00161005|0.00041469|0.00019893|-0.00015775|0.00017989|0.00000413|-0.00001137|-0.00000076|0.00006892|-0.00002101|-0.00001922|-0.00001385|-0.00004971|0.00006516|0.00009459|-0.00003852|-0.00000473|0.00001030|-0.00030757|-0.00032604|-0.00031467|-0.00006686|0.00013114|-0.00007875|0.00003967|0.00002807|-0.00003323|-0.00001425|-0.00004368|0.00148657|-0.00299718|-0.00542772|-0.00720719|0.23328285|-0.00004405|0.00001419|-0.00007032|-0.00008963|-0.00014229|-0.00016969|0.00034782|-0.00022840|-0.00049070|-0.00315849|0.00505661|0.00834527|0.00064240|-0.00015591|-0.00015067|-0.00025220|0.00030478|0.00006244|0.00013680|-0.00030309|-0.00006467|-0.00268047|0.00521861|0.00296437|-0.01746117|0.15888741|-0.19010602|-0.00127779|0.01320576|-0.00760117|-0.00311977|-0.00094460|0.00121448|0.00005565|0.00085279|-0.00031546|0.00000376|0.00004103|0.00002819|0.00000442|-0.00000404|0.00000577|0.00002488|-0.00003864|0.00000989|0.00002146|-0.00001028|-0.00003153|-0.00001640|-0.00024195|-0.00051846|0.00004523|-0.00006380|-0.00010986|0.00000849|-0.00000600|-0.00002727|0.00003870|0.00006538|-0.00007756|0.00237257|-0.00545469|-0.00448709|0.02469077|-0.17573654|0.19130250|0.00026574|0.00012777|0.00001483|0.00077712|0.00019481|-0.00036670|-0.00028214|0.00001561|0.00011295|0.00095718|-0.00036269|-0.00097216|-0.00000725|-0.00002023|0.00018097|0.00020812|-0.00008498|-0.00021638|-0.00013689|0.00021151|0.00030149|-0.00271524|0.00294969|-0.00362411|-0.01228567|-0.03600611|-0.01335621|-0.06876356|-0.05740703|-0.02341352|0.00021387|0.00195170|0.00191275|-0.00049649|0.00084794|-0.00065964|0.00001938|0.00013541|-0.00013858|0.00016139|-0.00015823|-0.00001995|-0.00019917|0.00001912|-0.00017347|0.00018094|0.00000295|-0.00004147|0.00014309|-0.00002102|0.00016698|-0.00000314|-0.00000769|0.00007540|-0.00002832|0.00000556|-0.00001609|-0.00007188|-0.00007381|0.00001153|-0.00163423|0.00104993|0.00194129|0.00115146|0.00095915|0.00076993|0.07537543|-0.00023199|0.00060576|0.00028030|0.00170711|-0.00110271|0.00440218|0.00049183|0.00043102|-0.00007150|0.00030459|-0.00039705|0.00003504|-0.00051980|0.00013887|0.00004345|0.00020883|-0.00037662|-0.00006303|0.00004614|0.00020573|0.00002363|0.00113310|0.00098390|-0.00091334|-0.00114091|0.00379924|0.00183485|-0.05518148|-0.29244450|-0.08634605|-0.00615933|-0.02377986|-0.00983254|-0.00064344|0.00095385|-0.00161312|0.00001530|-0.00008448|0.00001474|0.00001143|0.00003516|-0.00002404|0.00010144|0.00010418|0.00001781|-0.00044561|-0.00162855|0.00000381|-0.00016933|0.00004740|0.00004595|-0.00001605|0.00001391|-0.00004510|-0.00002149|0.00001422|0.00000966|0.00000136|0.00000041|-0.00001343|-0.00010174|-0.00017150|-0.00005667|-0.00064590|0.00102201|-0.00022425|0.06103059|0.31697420|-0.00006507|-0.00047831|-0.00044082|-0.00167245|0.00295398|-0.00490160|-0.00063201|-0.00061833|0.00012859|0.00034595|0.00042894|-0.00044064|0.00020701|-0.00008593|0.00013122|0.00009848|0.00011994|-0.00010818|-0.00016325|0.00004658|0.00014811|-0.00138836|0.00108798|-0.00147652|-0.00360116|-0.01416939|-0.00410295|-0.02359722|-0.09112624|-0.09236450|0.00711210|0.02819850|0.01004149|0.00057783|0.00126582|-0.00001946|-0.00004236|-0.00010436|0.00020774|-0.00003888|0.00007351|0.00001683|0.00007999|-0.00009267|0.00039469|0.00048790|0.00176157|0.00030628|0.00012366|-0.00006269|0.00005905|0.00001178|-0.00000693|0.00006366|-0.00001833|-0.00001493|-0.00001013|-0.00005585|-0.00005823|0.00001604|-0.00053601|0.00024692|0.00068856|0.00002305|0.00023642|0.00015701|0.02878930|0.09555363|0.10193607|0.00083420|0.00041966|0.00079225|-0.00045093|-0.00015364|0.00056081|-0.00049994|-0.00039061|0.00011781|0.00019281|0.00111437|0.00075191|0.00018312|-0.00011975|0.00021085|0.00018988|0.00006704|-0.00018920|-0.00014196|0.00004051|0.00013913|-0.00173446|0.00313137|-0.00378497|-0.03074183|0.00433746|0.02509452|-0.17562858|0.03767686|0.13069797|0.00514276|-0.00184045|-0.00379367|0.00024908|0.00027814|-0.00095954|-0.00004915|0.00028736|-0.00036466|0.00011214|-0.00002324|-0.00006989|-0.00043090|-0.00009520|-0.00055800|0.00007699|-0.00016042|-0.00009097|0.00006841|-0.00007459|0.00003978|0.00001016|0.00000404|0.00012553|-0.00003738|-0.00002213|-0.00000100|-0.00005811|-0.00005206|-0.00000568|-0.00001568|-0.00215764|-0.00209891|0.00122686|-0.00008153|-0.00111679|0.00681961|-0.00041357|-0.00584910|0.19507382|-0.00072923|-0.00118522|-0.00012268|0.00085331|0.00090230|-0.00034794|0.00016043|0.00028021|-0.00037943|-0.00028927|-0.00003381|0.00042157|0.00009833|-0.00001166|-0.00004961|-0.00014752|0.00005404|0.00008137|0.00010096|-0.00007663|-0.00008781|0.00018298|0.00014216|0.00002678|-0.00232100|0.00135841|-0.00027644|0.03609306|-0.06936646|-0.03530380|-0.01862256|0.00755742|0.01992062|0.00037289|-0.00220362|0.00089032|0.00008952|0.00010299|-0.00013138|0.00023463|-0.00021884|0.00008382|-0.00034864|-0.00102680|-0.00016183|0.00028084|0.00021699|-0.00016927|0.00005844|0.00005903|0.00000169|-0.00001482|-0.00000533|-0.00001027|0.00002348|0.00001206|-0.00000077|0.00003013|0.00002660|-0.00000522|0.00004668|-0.00017499|-0.00027511|0.00012095|-0.00005765|0.00003920|0.02424856|-0.00737707|-0.02527981|-0.04191028|0.07074403|0.00029322|-0.00011811|0.00005863|-0.00100286|-0.00086156|-0.00072044|-0.00010678|-0.00055599|0.00065774|0.00005045|0.00083790|-0.00037969|0.00006886|-0.00002664|0.00016839|0.00012639|-0.00004996|-0.00013907|-0.00006199|0.00009943|0.00012148|-0.00173661|-0.00083067|-0.00079330|-0.01245067|0.00335574|0.01548932|0.12956078|-0.03657514|-0.19184547|0.01651420|-0.00553613|-0.02409942|-0.00037354|0.00397100|-0.00074023|-0.00027584|-0.00015379|0.00032945|-0.00030053|0.00027030|-0.00006688|0.00003390|-0.00042256|0.00054150|-0.00008784|-0.00002035|0.00009435|-0.00000079|-0.00000034|0.00004920|0.00001773|-0.00001048|0.00001685|-0.00000703|-0.00000289|-0.00000303|-0.00003725|-0.00003255|-0.00000726|0.00022986|-0.00076444|-0.00096973|0.00131880|-0.00016843|0.00041340|0.00905931|-0.00368099|-0.01003733|-0.13973166|0.04099824|0.21233960|-0.00140715|-0.00262446|0.00001000|0.01142677|-0.00165193|-0.00756571|0.00100204|0.00202315|0.00091222|-0.00000800|0.00035280|-0.00016875|0.00002084|-0.00004201|-0.00002945|0.00002951|-0.00009625|-0.00007239|0.00004218|0.00008017|0.00007709|-0.00009994|-0.00001990|0.00004387|0.00026572|0.00061657|-0.00097799|-0.00785865|0.00045575|0.00360875|0.00111447|-0.01542033|-0.00271717|-0.06633465|-0.07660207|-0.02272107|0.00025693|-0.00037568|-0.00083442|-0.00005916|0.00005467|0.00015618|-0.00002825|0.00002812|-0.00013010|0.00013653|-0.00003174|0.00047495|0.00028786|0.00009885|0.00004720|-0.00001105|-0.00003564|-0.00001176|0.00001768|0.00001176|-0.00000353|-0.00000839|-0.00000755|-0.00001234|-0.00001772|-0.00001676|0.00002430|-0.00025171|-0.00003494|-0.00021728|0.00056132|0.00081207|-0.00032765|0.00036456|-0.00039069|0.00152041|0.05610445|-0.00035663|0.00016319|-0.00000289|-0.00224490|0.00152977|-0.00021763|0.00000811|-0.00046997|-0.00051609|0.00014921|-0.00014345|0.00011815|-0.00055833|0.00016146|0.00007423|0.00025550|-0.00037515|-0.00006232|-0.00000991|0.00023109|0.00005208|0.00015247|-0.00020453|0.00022720|-0.00006709|0.00053605|0.00016175|0.00227780|-0.00022079|0.00079124|-0.00197007|-0.00655986|0.00120104|-0.07992996|-0.34588394|-0.05243707|0.00004449|-0.00002472|-0.00005340|0.00006216|0.00000141|0.00001537|0.00004120|-0.00004770|-0.00015085|0.00000595|0.00071867|-0.00015886|-0.00019055|-0.00003974|-0.00000383|-0.00001194|0.00002342|-0.00004388|-0.00003515|0.00000926|0.00000828|-0.00001621|-0.00001158|-0.00001278|0.00002806|0.00001712|-0.00008061|-0.00000378|-0.00001159|-0.00003857|0.00029820|0.00132192|0.00027688|-0.00007745|0.00041438|-0.00028972|0.08779978|0.36457950|-0.00001618|-0.00040235|0.00038091|-0.00606313|0.00207035|-0.00249597|-0.00020737|-0.00125411|-0.00042484|0.00012670|-0.00033874|0.00035113|-0.00039066|0.00010934|0.00004369|0.00013497|-0.00021516|-0.00000629|0.00000251|0.00011705|-0.00001207|0.00034040|0.00002385|0.00006100|-0.00044869|0.00010665|0.00033450|0.00336863|-0.00230812|-0.00016791|-0.00898989|-0.03182407|-0.00075952|-0.02186455|-0.04603352|-0.07605431|0.00012720|-0.00009061|-0.00012339|0.00009199|0.00001971|-0.00005393|-0.00003385|0.00006225|0.00005656|0.00024781|-0.00012591|0.00027468|-0.00040872|-0.00014206|-0.00006982|-0.00000404|0.00003190|-0.00004369|-0.00002603|0.00000450|0.00000623|0.00000056|0.00000394|-0.00000252|0.00005581|0.00002897|-0.00006898|0.00012297|0.00000097|0.00005821|-0.00045821|0.00057676|-0.00080578|-0.00019168|0.00025651|-0.00060346|0.02785585|0.05607111|0.07179328|0.00083907|0.00076109|0.00034627|-0.00726074|0.00215831|0.00323994|-0.00063145|-0.00106229|-0.00052872|-0.00012886|-0.00024698|0.00012023|-0.00006668|0.00007582|0.00012461|-0.00000284|-0.00007665|-0.00005817|0.00002359|0.00003808|0.00007470|-0.00003980|0.00010051|-0.00005825|-0.00026971|-0.00100513|0.00154450|0.01204970|-0.00358779|-0.00589218|0.00397539|0.01061398|-0.01089592|-0.05359923|0.02388723|-0.04126207|-0.00009804|0.00010708|0.00032048|-0.00004988|0.00003476|-0.00001327|-0.00003483|0.00007117|0.00016572|0.00025840|-0.00033150|-0.00052527|-0.00028092|-0.00015190|-0.00012808|0.00000135|0.00000795|-0.00003634|-0.00000989|0.00000826|-0.00000710|-0.00000595|0.00000485|-0.00001454|0.00001490|-0.00002311|-0.00006234|0.00032376|-0.00004987|0.00027115|-0.00021064|-0.00017316|0.00013067|-0.00075550|0.00177881|-0.00262052|0.00445382|-0.00565096|0.00662758|0.04150499|-0.00023488|0.00012807|-0.00020882|0.00120237|0.00016758|-0.00200596|0.00006607|0.00040550|0.00000920|-0.00007946|-0.00005878|0.00000767|0.00011384|0.00000117|-0.00005660|-0.00007282|0.00006328|0.00005099|0.00002494|-0.00003500|-0.00006549|0.00010224|-0.00008400|0.00012579|0.00007001|0.00083928|-0.00048040|-0.00325194|-0.00013809|-0.00058115|-0.00247619|0.00939099|-0.00850398|0.02687788|-0.20520874|0.15346476|-0.00001979|0.00002493|-0.00000092|-0.00000905|-0.00001027|0.00004098|0.00001992|-0.00007078|-0.00009105|-0.00037063|0.00016891|-0.00094702|0.00011914|0.00007482|0.00003295|0.00000239|-0.00000632|0.00001286|0.00001656|0.00000325|0.00000387|0.00001174|0.00000194|0.00001073|0.00003152|-0.00000717|-0.00001419|-0.00018062|0.00002591|-0.00009270|0.00009331|0.00071055|-0.00015283|0.00021574|-0.00013252|0.00056813|0.00501626|-0.01571422|0.02325079|-0.02728858|0.20945971|-0.00007154|-0.00067014|0.00017497|0.00318099|0.00202783|-0.00089928|0.00010809|-0.00007296|0.00052901|0.00018669|0.00034898|-0.00023772|0.00020848|-0.00016298|0.00003653|-0.00001193|0.00015203|-0.00003571|-0.00005415|-0.00006494|0.00005829|-0.00018897|0.00005351|-0.00011756|0.00101274|0.00140046|-0.00146500|-0.00743051|-0.00283415|-0.00075930|-0.00452024|0.02388223|-0.01902442|-0.04229458|0.14703295|-0.22839140|0.00002671|-0.00007493|-0.00016219|0.00002141|0.00002510|-0.00006522|-0.00002947|0.00006767|0.00020429|0.00002217|-0.00164790|0.00071301|0.00001701|-0.00003098|0.00005233|-0.00000950|-0.00000622|0.00003474|-0.00000070|-0.00001116|-0.00000746|-0.00001545|-0.00001237|0.00000027|-0.00008539|-0.00004823|0.00006389|-0.00066250|0.00002909|-0.00034106|0.00011977|0.00004228|0.00041258|0.00027516|-0.00011875|0.00012542|0.00105879|-0.00492881|0.00833230|0.04913691|-0.16437761|0.24076868|
162.11570
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
49.8951 65.2191 114.5698 149.3563 187.9513 223.3184 253.2711 288.8702 364.9324 374.7409 414.3181 425.4644 460.9966 484.8300 494.9010 574.0050 640.2104 673.3351 732.6881 809.3146 827.1287 868.9328 882.2318 894.6265 943.7730 964.9840 985.5047 1043.7376 1051.3814 1066.0667 1089.0844 1121.8242 1133.3567 1163.4203 1191.4202 1204.9334 1238.7509 1290.2663 1346.8711 1377.8556 1399.7396 1432.3974 1464.9262 1485.3146 1495.7387 1513.6877 1556.1843 1566.6207 1590.5727 1602.9366 1624.2505 1641.3039 1650.7789 1680.4020 1871.6473 1878.5933 1894.1306 1905.7564 3163.8120 3203.6848 3222.9325 3228.3837 3262.7118 3267.1730 3289.4679 3323.3179 3326.9755 3327.6793 3390.0799 3399.3778 3770.6788 3873.2603
4.6529 3.4602 3.2518 3.3019 3.4133 2.7501 2.1270 1.1538 4.1476 2.8815 3.1968 3.8066 3.9659 2.1890 1.3173 2.3366 2.4470 3.5405 2.9966 1.6147 1.4159 2.2917 1.3562 2.3435 3.1742 2.3525 2.3847 1.4453 1.9345 1.6630 1.8318 1.6978 1.2916 2.1911 1.3856 2.0906 1.7523 1.7834 1.2000 1.1655 1.3506 1.9519 1.2810 1.4464 1.4915 1.7590 1.2351 1.3943 1.6178 1.1706 1.1377 1.0448 1.0612 1.6389 7.3291 5.2012 6.0664 5.1940 1.0725 1.0390 1.0846 1.0894 1.1030 1.0908 1.1015 1.0898 1.0785 1.0733 1.0924 1.1165 1.0770 1.0779
0.0068 0.0087 0.0251 0.0434 0.0710 0.0808 0.0804 0.0567 0.3254 0.2384 0.3233 0.4060 0.4966 0.3032 0.1901 0.4536 0.5909 0.9458 0.9478 0.6231 0.5707 1.0195 0.6219 1.1051 1.6658 1.2907 1.3646 0.9277 1.2599 1.1136 1.2801 1.2589 0.9775 1.7474 1.1589 1.7883 1.5843 1.7493 1.2825 1.3037 1.5591 2.3596 1.6196 1.8801 1.9659 2.3746 1.7623 2.0162 2.4115 1.7721 1.7684 1.6583 1.7039 2.7267 15.1269 10.8149 12.8234 11.1144 6.3254 6.2832 6.6379 6.6896 6.9183 6.8604 7.0225 7.0912 7.0336 7.0027 7.3973 7.6016 9.0224 9.5274
0.7050 3.4612 0.7890 4.7548 13.8839 41.3584 7.5811 0.6302 7.5096 6.2756 4.2324 3.8121 16.3885 29.5339 88.2186 4.2234 0.7726 11.9599 0.1638 36.9835 19.6696 9.1414 36.9610 27.9818 6.9630 4.9401 3.7679 40.9147 19.0582 5.1690 5.9027 14.7015 0.4382 43.4097 8.4727 34.7237 2.9889 113.5577 3.3337 19.6177 51.6713 12.5416 7.7464 8.4737 41.8326 3.3751 1.3865 49.9036 31.3391 1.8732 10.1692 4.4657 1.3403 124.5189 24.7265 17.3868 228.9164 139.1417 32.7883 42.1313 28.7127 21.5817 42.4339 86.1996 33.1787 33.5879 34.5028 6.6493 18.7233 20.9763 1.3123 28.7375
4.9091 1.8262 7.2348 3.2380 2.1007 5.4842 1.6603 0.5694 4.0861 4.6461 2.7883 5.0452 3.0060 2.0538 0.8966 2.2246 3.2036 11.6967 11.6907 2.6039 7.3281 1.0369 4.7304 6.4356 3.5642 5.7077 6.2472 1.4799 2.6773 4.0705 3.7781 3.6250 4.3959 6.1148 4.8365 2.1028 1.7206 8.3339 12.0362 19.3985 9.6939 2.8374 18.5023 10.1467 7.0092 9.8717 2.7028 8.2397 13.2555 23.0294 15.6781 20.3708 9.2904 3.9069 149.9826 31.3624 19.1699 58.1895 112.4201 106.9169 65.7167 77.8386 93.0439 137.2272 31.6636 59.6218 27.3971 206.0971 111.9879 70.0120 211.6408 65.3802
0.7018 0.6745 0.7482 0.7330 0.7208 0.6348 0.6831 0.7473 0.6964 0.7496 0.7425 0.4804 0.7161 0.5890 0.7497 0.4767 0.6490 0.1180 0.0960 0.5848 0.6367 0.2480 0.7338 0.6828 0.4206 0.5372 0.5975 0.5276 0.6373 0.4770 0.7093 0.5305 0.6442 0.6378 0.7481 0.6980 0.7500 0.4598 0.5913 0.7467 0.2497 0.7498 0.7326 0.4129 0.3294 0.4786 0.4990 0.1364 0.6224 0.6919 0.2980 0.6764 0.6260 0.6628 0.0974 0.5830 0.6236 0.3857 0.2350 0.0743 0.3654 0.3688 0.7458 0.3623 0.7275 0.3972 0.7259 0.1741 0.2416 0.7462 0.3176 0.1853
0.8248 0.8056 0.8560 0.8459 0.8378 0.7766 0.8117 0.8554 0.8210 0.8569 0.8522 0.6490 0.8346 0.7414 0.8569 0.6456 0.7872 0.2112 0.1752 0.7380 0.7780 0.3974 0.8465 0.8115 0.5921 0.6990 0.7480 0.6908 0.7785 0.6459 0.8300 0.6932 0.7836 0.7789 0.8559 0.8221 0.8571 0.6299 0.7432 0.8550 0.3996 0.8570 0.8456 0.5845 0.4956 0.6474 0.6658 0.2401 0.7673 0.8179 0.4591 0.8070 0.7700 0.7972 0.1774 0.7365 0.7682 0.5567 0.3805 0.1383 0.5352 0.5388 0.8544 0.5318 0.8423 0.5686 0.8412 0.2966 0.3891 0.8547 0.4820 0.3127
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
6 6 6 6 7 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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
1140.71673 2897.66763 3168.72273
1.00000 0.00022 -0.00246 -0.00020 0.99997 0.00770 0.00246 -0.00770 0.99997
1
0.07593 0.02989 0.02733
1.58211 0.62283 0.56955
71.79 93.84 164.84 214.89 270.42 321.31 364.40 415.62 525.06 539.17 596.11 612.15 663.27 697.56 712.05 825.87 921.12 968.78 1054.17 1164.42 1190.05 1250.20 1269.33 1287.17 1357.88 1388.40 1417.92 1501.71 1512.70 1533.83 1566.95 1614.05 1630.65 1673.90 1714.19 1733.63 1782.29 1856.41 1937.85 1982.43 2013.91 2060.90 2107.70 2137.04 2152.03 2177.86 2239.00 2254.02 2288.48 2306.27 2336.93 2361.47 2375.10 2417.72 2692.88 2702.88 2725.23 2741.96 4552.02 4609.39 4637.08 4644.92 4694.31 4700.73 4732.81 4781.51 4786.78 4787.79 4877.57 4890.95 5425.17 5572.76
0.240968
0.252096
0.253040
0.203741
-495.413904
-495.402776
-495.401832
-495.451130
1.653463D-04
MUNgauss
RevisionA2.1
retrievium
22-Nov-2022
GDB_13 Smiles: CC1C=C(NC=N)C=CCC1=C
RHF
6-31G(d)
(6D,10F)
C1
162.115699
|X|Y|Z|
21.798520 37.868225 17.887391
24.532943
7
|36.858105|
|12.377994|36.858105|
|7.535175|12.575904|36.858105|
|5.731067|7.470512|14.360153|36.858105|
|4.214740|4.990677|8.058755|13.390753|53.358707|
|3.301606|3.874193|5.432728|7.689950|18.917019|36.858105|
|3.079397|3.652857|4.764985|6.558968|11.154398|15.182350|53.358707|
|5.225307|6.066161|7.584405|12.887219|10.652522|6.217485|8.563733|36.858105|
|5.393910|6.066259|6.069175|7.504545|6.986608|4.433818|6.422516|14.384170|36.858105|
|6.216869|7.340856|5.828670|5.838366|5.593040|3.567155|5.089271|7.387600|12.654406|36.858105|
|7.467869|12.540356|7.578665|6.207410|5.831833|3.615573|4.985631|6.144329|7.385850|12.626386|36.858105|
|5.259845|7.700397|5.567737|4.678615|4.857158|3.174284|4.463979|4.534438|5.213252|7.729579|14.421387|36.858105|
|17.551965|8.789268|6.877521|5.202090|5.618030|3.201202|3.951133|4.473799|4.329681|4.641423|5.473940|4.269366|0.500000|
|17.537163|8.757931|5.489233|4.427478|4.662689|2.812836|3.653005|4.261843|4.669500|5.829988|6.883103|5.267074|0.301123|0.500000|
|17.584344|8.721751|6.804041|6.028682|5.982409|3.432985|4.377612|6.099469|6.409155|6.700273|6.618980|4.621188|0.302288|0.300441|0.500000|
|8.961845|17.563662|9.095744|5.698325|5.835906|3.455300|4.422983|4.601374|4.569994|5.501566|9.061779|7.566575|0.217475|0.213177|0.173912|0.500000|
|6.058780|8.652497|17.666183|9.257579|10.287786|5.250218|5.998068|5.516567|4.536329|4.429111|5.671420|4.718484|0.173345|0.130342|0.147358|0.230310|0.500000|
|4.121859|4.737729|7.518390|9.282675|26.075850|9.506402|8.238438|5.826357|4.225749|3.592547|3.869606|3.288794|0.117978|0.093003|0.116125|0.117991|0.229641|0.500000|
|2.909035|3.309143|4.454845|5.647849|12.747774|17.571418|12.542332|4.686376|3.570731|2.981644|3.047130|2.734188|0.080334|0.069739|0.083329|0.084402|0.126573|0.239285|0.500000|
|2.651161|3.074525|3.841097|4.895354|8.215142|10.229822|25.880957|4.786974|3.854334|3.166292|3.099790|2.855086|0.070180|0.065338|0.076529|0.077776|0.101806|0.137122|0.238685|0.500000|
|4.195455|4.570880|5.642860|8.886756|10.322182|6.708261|9.393683|17.747331|9.305008|5.450276|4.575017|3.637436|0.104680|0.098121|0.136220|0.102569|0.126267|0.155963|0.141306|0.147573|0.500000|
|4.350786|4.566456|4.549779|5.512772|5.822162|3.910942|5.802487|9.340648|17.668887|8.792542|5.429927|4.242849|0.100706|0.109615|0.144387|0.101667|0.101008|0.099827|0.089940|0.100475|0.232189|0.500000|
|4.663345|5.449504|4.592446|4.681304|4.828145|3.243034|4.791634|5.815121|9.025607|17.542210|8.962943|7.480781|0.102967|0.127470|0.135472|0.125302|0.102925|0.086541|0.076118|0.084709|0.129854|0.218685|0.500000|
|6.678860|6.491705|4.953933|4.836718|4.874576|3.096619|4.318656|5.923547|9.045324|17.464098|8.945264|6.177236|0.134973|0.188735|0.211408|0.139894|0.108777|0.089576|0.073822|0.076250|0.130762|0.212698|0.305852|0.500000|
|4.215110|5.488049|4.393652|3.982190|4.299346|2.915561|4.219480|4.083524|4.852447|7.069777|9.075467|17.705160|0.097372|0.119624|0.108269|0.147313|0.105705|0.080279|0.070177|0.076247|0.093992|0.115707|0.228493|0.159336|0.500000|
|4.865907|7.058307|5.275535|4.237254|4.591462|3.005269|4.140869|3.869318|4.170686|5.504722|9.079652|17.701258|0.115962|0.136148|0.114326|0.231192|0.133822|0.088908|0.073318|0.074535|0.088664|0.096667|0.146085|0.131839|0.289539|0.500000|
495.192290
-2525.357731
920.060133
-70.215130
-1180.320438
684.665566
-495.654872
2.000934
400FFFFFFFFFFFF1
419BCEAA03FFFFFD
41343935D45D1744
409B8FFFFFFFFFFF
4010000000000000
410BE43FFFFFFFFF