Version2.5 2023-01-02T23:46:32Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 25-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1(N)C2C=CN(N=C)C(=N)C12 RHF 6-31G(d) (6D,7F) CC1(N)C2C=CN(N=C)C(=N)C12 C1[X(C8H12N4)] 66 C1 204 CC1(N)C2C=CN(N=C)C(=N)C12 C=NN1C=CC2C(C1=N)C2(C)N CC1(N)C2C=CN(N=C)C(=N)C12 InChIKey=BMFYXPLFDHRUSA-UHFFFAOYSA-N InChI=1S/C8H12N4/c1-8(10)5-3-4-12(11-2)7(9)6(5)8/h3-6,9H,2,10H2,1H3 InChI=1/C8H12N4/c1-8(10)5-3-4-12(11-2)7(9)6(5)8/h3-6,9H,2,10H2,1H3 CC1(N)C2C=CN(N=C)C(=N)C12 C01[X(C8H12N4)] 66 C1 204 CC1(N)C2C=CN(N=C)C(=N)C12 CNN1CC[C@H]2[C@@H]([C@H]1N)[C@]2(C)N CNN1CC[C@H]2[C@@H]([C@H]1N)[C@]2(C)N InChIKey=QOAVOMCEMVBDQX-DKXJUACHSA-N InChI=1S/C8H18N4/c1-8(10)5-3-4-12(11-2)7(9)6(5)8/h5-7,11H,3-4,9-10H2,1-2H3/t5-,6-,7-,8+/m0/s1 InChI=1/C8H18N4/c1-8(10)5-3-4-12(11-2)7(9)6(5)8/h5-7,11H,3-4,9-10H2,1-2H3/t5-,6-,7-,8+/m0/s1 5.269828316470D+02 -2.667827181635D+03 718.0222149128 -527.6043712 1-A 1961.8826 44 160 204 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.63571 -15.62748 -15.54512 -15.51569 -11.31181 -11.27965 -11.27924 -11.27348 -11.23756 -11.23495 -11.23407 -11.21063 -1.37332 -1.23578 -1.20612 -1.15629 -1.10569 -1.03132 -0.97139 -0.91430 -0.86466 -0.82732 -0.76614 -0.73778 -0.70925 -0.68027 -0.67484 -0.65734 -0.63218 -0.61800 -0.61511 -0.59038 -0.56617 -0.54560 -0.52615 -0.51646 -0.47657 -0.47114 -0.45185 -0.42854 -0.41645 -0.39967 -0.35682 -0.29610 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13648 0.17047 0.22200 0.23316 0.24333 0.26045 0.27880 0.28975 0.29896 0.31043 0.31823 0.32459 0.33911 0.35614 0.36561 0.37329 0.39481 0.40626 0.41855 0.45121 0.46569 0.49536 0.50147 0.50706 0.55072 0.59565 0.64658 0.65834 0.70040 0.71280 0.73452 0.74756 0.76565 0.77171 0.81178 0.81525 0.83009 0.84191 0.85513 0.85950 0.86822 0.88741 0.90748 0.92976 0.93783 0.94912 0.96961 0.98013 1.01797 1.02284 1.04039 1.05490 1.08033 1.09204 1.10307 1.12219 1.12652 1.13707 1.14682 1.15497 1.16874 1.17560 1.18496 1.19514 1.20292 1.21557 1.22617 1.22768 1.26281 1.27514 1.29214 1.30980 1.32677 1.33879 1.34885 1.37516 1.43610 1.44744 1.47748 1.48378 1.55663 1.60332 1.63813 1.65466 1.69093 1.71219 1.72588 1.75918 1.78305 1.79932 1.83360 1.87440 1.91173 1.94070 1.96848 1.98147 2.01847 2.04870 2.06172 2.09321 2.12758 2.14469 2.19407 2.22388 2.24675 2.25136 2.27788 2.28694 2.32290 2.36137 2.37562 2.40472 2.43544 2.44756 2.47872 2.51455 2.54116 2.54720 2.58058 2.58786 2.60112 2.62518 2.63538 2.66594 2.70439 2.73308 2.77197 2.79390 2.82098 2.84017 2.85013 2.88793 2.91493 2.95262 2.98167 3.01734 3.02628 3.08421 3.10443 3.15024 3.17465 3.21737 3.22745 3.26938 3.33054 3.34111 3.65571 3.71438 4.22353 4.25557 4.41159 4.52091 4.58372 4.59653 4.66358 4.77428 4.80842 4.92111 5.06876 5.13167 11.77101 0.7583 -4.9642 0.3920 5.0371 |XX|YY|ZZ|XY|XZ|YZ| -58.7992 -77.2654 -72.5557 -0.3808 -7.1179 0.2990 |XX|YY|ZZ|XY|XZ|YZ| 10.7409 -7.7253 -3.0156 -0.3808 -7.1179 0.2990 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 19.2076 -29.5111 -2.2810 7.5949 -20.5180 5.1152 -3.9146 0.1610 -0.4202 -5.3096 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1428.2940 -629.6567 -358.2732 24.1472 -97.3712 2.8565 -20.0526 -7.5060 2.2500 -355.0239 -330.4079 -159.0170 31.1880 -11.5435 1.8305 0 |0.66837632|-0.00515278|0.60259117|0.02950890|0.04340699|0.61683851|-0.11790306|-0.04533270|0.03935669|0.62888044|-0.03475662|-0.16248998|0.07171909|0.03443980|0.54337801|0.02968077|0.06523205|-0.14939321|0.06301998|-0.17994819|0.53702609|-0.02468828|-0.00885611|-0.00472048|-0.25989889|-0.03714246|-0.07642028|0.66011169|-0.03695172|-0.00789062|-0.00824501|-0.03418441|-0.12634188|-0.00146207|-0.01923444|0.78438539|0.02074711|0.00576375|0.00713012|-0.02051954|0.00783465|-0.08644660|-0.07833484|-0.10682581|0.26487227|0.00123374|0.01166631|0.01244857|-0.07705690|-0.01189740|-0.00633538|-0.01475374|-0.01511208|-0.04193058|0.63964807|0.00171836|0.00706754|0.02080019|-0.01855609|-0.04054943|0.01540502|-0.00767559|-0.00423559|-0.01343066|0.15205136|0.39487958|0.00035130|-0.00859037|-0.02092047|-0.04384242|0.04916894|-0.20292965|-0.01208398|-0.00324665|-0.01410422|-0.10319029|0.08713953|0.63759465|0.00195553|0.00061884|0.00193055|-0.01326609|-0.00881310|-0.01236235|-0.00048068|-0.00094262|-0.00326436|-0.20724899|-0.08254132|-0.03813944|0.91995143|-0.00088550|0.00128283|0.00060128|0.01394518|0.00344823|-0.01342753|0.00472963|0.00321043|0.00955388|-0.07382633|-0.13433502|-0.03630323|-0.01636432|0.43493608|-0.00028908|0.00209005|0.00115149|-0.01453803|-0.02060043|-0.00757420|-0.00112706|-0.00155831|-0.00194183|-0.04474283|-0.05199813|-0.12554800|-0.14722021|0.30029324|0.50152144|-0.00066814|0.00061981|0.00009643|-0.00149881|0.00084734|0.00463871|-0.00026609|0.00067945|-0.00099777|-0.03649503|-0.00651698|-0.00170266|-0.58955672|0.04985119|0.13702917|1.05421912|-0.00049528|-0.00186013|-0.00029584|-0.00466261|0.00545439|0.00859116|-0.00173820|-0.00256549|-0.00550062|-0.02216375|0.00971221|-0.00329896|0.05336379|-0.10545515|-0.04820179|0.05733083|0.42049907|-0.00027392|-0.00216691|-0.00156671|-0.00364041|0.00407922|0.00507290|-0.00171826|-0.00213736|-0.00411784|-0.01321128|0.00590168|0.01071925|0.13666587|-0.05036606|-0.14051126|-0.08576267|0.26970560|0.43965007|-0.00035525|0.00086842|0.00039526|0.00258308|-0.00537429|0.00004371|-0.00149302|0.00141199|-0.00028059|0.00494560|0.00120126|0.00158157|-0.00378480|0.03862061|0.03953689|-0.17062729|0.01246360|0.04765049|0.72910362|-0.00064430|-0.00064439|-0.00070478|0.00150178|-0.00438304|-0.00655723|0.00176748|0.00259093|0.00334549|-0.00175170|-0.00761386|0.00815958|0.01808729|-0.00732728|-0.01874535|-0.00072932|-0.15695178|-0.12629286|0.07381737|0.49384450|0.00101504|0.00327445|0.00064500|0.00133947|-0.00156543|-0.00598384|0.00169406|0.00074018|0.00293143|-0.00645993|-0.00021752|-0.00005241|0.02205602|-0.02524041|-0.01768965|0.02784813|-0.11467893|-0.16532837|-0.10535816|0.31820430|0.37886753|-0.00047495|-0.00016390|-0.00012685|-0.00118416|-0.00152389|-0.00290747|0.00110018|0.00097138|0.00148722|-0.00048184|-0.00035619|0.00177928|0.00051476|-0.00466484|-0.00430656|-0.01710541|0.02273695|0.01235926|-0.28041876|0.02084586|0.07731609|0.81045495|-0.00019840|0.00012997|0.00022381|-0.00000411|-0.00219199|-0.00086662|-0.00039808|0.00087882|0.00037063|0.00077506|-0.00016163|0.00123915|-0.00384866|-0.00352566|-0.00425455|0.03247638|-0.00439233|-0.00125232|-0.00865181|-0.11377005|-0.05002937|0.35024304|0.56360500|-0.00011347|0.00019224|0.00014418|0.00091458|-0.00052073|-0.00077342|-0.00014982|0.00023172|-0.00005236|-0.00003018|-0.00086144|0.00030110|-0.00236836|-0.00278638|-0.00238618|0.03609710|-0.00392492|-0.00882360|0.05380946|-0.05971354|-0.10100995|-0.00814712|0.17198986|0.19265718|-0.00010821|-0.00003178|-0.00001666|0.00031555|-0.00033360|0.00065687|-0.00029653|0.00004840|-0.00034060|0.00031868|0.00028079|-0.00057808|0.00018274|0.00035127|0.00007449|0.00114669|-0.00506638|0.00005492|-0.08743084|-0.04398175|-0.00664679|-0.43078222|-0.28618161|-0.04953941|0.92269258|0.00009632|-0.00005373|-0.00002226|-0.00004418|0.00067209|0.00095231|-0.00018116|-0.00034699|-0.00047803|-0.00040062|0.00031804|-0.00069357|0.00093098|-0.00095222|-0.00057106|0.00441001|0.00190622|0.00399079|-0.00049778|0.01192863|-0.00254703|-0.33182593|-0.42372546|-0.09894974|0.20966405|0.78464198|0.00006920|-0.00015270|-0.00001668|0.00001849|0.00043903|0.00062254|-0.00016687|-0.00024560|-0.00027760|-0.00018863|0.00023050|-0.00058676|0.00072039|0.00020767|0.00036386|0.00199152|0.00180963|-0.00068144|0.01547072|0.01305939|0.00925617|-0.07275837|-0.11627135|-0.10153454|-0.08209642|0.26619336|0.30206019|0.00394596|-0.00143044|-0.00099136|-0.01892039|0.01914150|0.01329073|0.00151769|-0.00378154|-0.00043551|0.00347535|0.01394043|-0.00871799|-0.00290392|0.00658371|0.00643446|0.03024246|-0.01069888|-0.01929619|-0.19236537|-0.03333002|-0.00074095|-0.05863126|-0.03408569|-0.01133932|0.00028193|0.00348951|0.00257621|0.71419475|0.00179167|0.00257547|0.00176640|0.01793142|0.00011250|-0.00776510|-0.00056501|-0.00358457|-0.00246161|0.01675845|-0.00786102|-0.00491187|-0.00107354|0.00612316|0.00177488|-0.00617399|-0.03032958|-0.01396423|-0.04845270|-0.17107143|-0.07099635|-0.01970961|0.00952747|0.01405622|0.01269817|-0.00084279|-0.00418590|-0.12520515|0.78637469|0.00108713|-0.00169418|0.00076655|-0.02393779|-0.01189573|0.00856002|-0.00532458|0.00667714|-0.00104350|0.03480631|0.00223982|-0.01062011|-0.00246703|0.00485850|0.00604165|-0.01716824|-0.02230254|-0.01912266|-0.00492727|-0.06371157|-0.10269931|0.00007240|0.01570319|0.00308416|0.00933523|-0.00331043|-0.00083963|-0.14940970|0.36593233|0.48130261|-0.00109578|-0.00025062|0.00023250|0.00232889|-0.00450231|-0.00089510|-0.00071425|0.00168804|0.00007482|-0.00656693|-0.00245007|0.00405508|0.00021689|-0.00242010|-0.00191799|-0.00771006|0.00176701|0.00549087|0.02185834|-0.03537312|-0.02248633|-0.00273592|-0.00280950|-0.00230121|0.00216220|-0.00133691|-0.00112740|-0.19645783|0.17259583|0.12396370|0.67938880|-0.00012307|0.00014910|-0.00016815|-0.00101642|0.00220721|-0.00056724|0.00146304|-0.00028850|0.00119767|0.00060486|0.00303812|0.00066924|0.00097929|-0.00134124|-0.00170776|-0.01026443|0.00618487|0.00433557|-0.01968789|-0.05262374|-0.05320443|0.00849979|-0.00342958|-0.00479441|-0.00209518|0.00004394|0.00025569|0.12217751|-0.48784018|-0.26912727|-0.16090634|0.59750306|0.00033102|-0.00032704|-0.00048547|-0.00060793|0.00226891|-0.00069338|0.00102951|-0.00049086|0.00154415|0.00129007|0.00151636|0.00125939|-0.00026168|-0.00067750|-0.00167185|-0.00191830|0.00150602|0.00641925|-0.01550860|-0.05194214|0.00157120|0.00758732|-0.00195542|-0.00032324|-0.00246003|0.00034756|0.00009756|0.09400262|-0.27454716|-0.26679323|-0.16699439|0.34124439|0.31987119|0.01114468|-0.01185260|-0.00582831|-0.12314811|0.03960370|-0.04729306|-0.02657015|0.03812408|0.00228118|-0.08781269|0.01573096|0.06842629|0.01348208|-0.02770640|-0.00948780|-0.00105521|0.00196594|0.00157804|-0.02355236|-0.00546543|0.00473542|0.00010152|-0.00218483|-0.00228939|-0.00045955|0.00051647|0.00041412|-0.24953482|0.01321729|0.03093490|-0.01789792|0.01623512|0.01169077|0.66187103|0.01267545|-0.02094897|-0.00435865|0.07678053|-0.17934944|0.09057482|-0.00168063|0.00604108|0.00260228|0.00270752|-0.14447874|-0.11838907|0.00836805|-0.01850502|-0.00823064|0.00141305|-0.00073374|-0.00319783|-0.02757805|0.01307993|0.00841935|-0.00262942|-0.00212428|-0.00459631|-0.00180370|0.00017877|0.00041934|-0.00579509|-0.10356030|-0.00199068|0.04606741|-0.01372580|-0.01560601|0.04201492|0.75378187|-0.01089380|0.01839299|-0.00027098|-0.02035586|0.03877196|-0.05793563|-0.00497758|0.00914481|-0.00176645|0.03328786|-0.06437308|-0.10850334|-0.00233291|-0.01827376|-0.01371176|0.00315339|0.00492604|0.00206779|-0.01352753|0.00112986|0.00693980|-0.00204531|-0.00450102|0.00113626|-0.00084534|0.00070441|0.00066510|0.03695590|-0.00385909|-0.09396224|0.02702848|-0.00966809|-0.00875081|-0.06329879|0.05191569|0.31483305|-0.05971697|-0.00014251|-0.00187743|-0.00040682|0.00469335|0.01482855|0.00077616|0.00090682|-0.00017555|-0.00182246|-0.00164147|0.00062065|-0.00048168|0.00045193|-0.00056086|0.00056435|0.00004636|-0.00000740|-0.00003867|0.00021257|-0.00019476|0.00013424|0.00008793|0.00005237|-0.00003820|-0.00009606|-0.00002350|-0.00009035|-0.00066347|-0.00036055|0.00005531|0.00005038|0.00037126|0.00052881|-0.00002739|-0.00098067|0.05608932|0.00015943|-0.09662809|-0.10142314|0.00001125|0.00934279|0.02986262|0.00146838|0.00069366|-0.00063304|-0.00412503|-0.00230598|0.00400554|-0.00077524|-0.00011116|-0.00070687|0.00016609|0.00046000|0.00005224|-0.00007346|-0.00027232|-0.00033418|-0.00000725|-0.00002594|-0.00002302|0.00001014|-0.00000207|0.00000899|0.00020306|0.00013446|0.00042493|0.00006432|-0.00013978|-0.00039976|0.00076882|0.00239510|-0.00174064|0.00162031|0.10140758|0.00032905|-0.09788270|-0.31273118|-0.00153557|-0.00747530|-0.02484484|-0.00113246|-0.00080298|0.00242554|0.00360181|0.00162766|-0.00098832|0.00060379|0.00040431|0.00081323|0.00027950|-0.00081561|-0.00045137|-0.00011086|0.00085746|0.00055779|0.00031992|0.00006541|0.00005053|-0.00008580|-0.00012938|-0.00006511|-0.00019593|-0.00036036|-0.00107786|-0.00027380|0.00038926|0.00082733|-0.00085994|-0.00032434|0.00141379|-0.00015279|0.10593594|0.33931791|-0.31985779|-0.07337931|-0.06929388|-0.01039776|0.00015101|-0.00503947|-0.00023952|-0.00358544|0.00198881|-0.00046156|-0.00001898|-0.00001858|-0.00075693|0.00059731|-0.00055729|0.00020505|0.00135301|-0.00208578|-0.00075722|0.00096931|-0.00148416|0.00025215|0.00019631|-0.00009373|-0.00004456|-0.00010599|0.00002790|-0.00050728|-0.00045491|0.00016439|0.00023131|0.00006964|-0.00006524|0.00017354|-0.00004807|-0.00030987|0.00360033|0.00078509|-0.00038530|0.34671052|-0.06937706|-0.07934467|-0.01667003|-0.02258533|-0.00381316|-0.01184494|-0.00256469|-0.00461160|0.00339283|-0.00035123|0.00074197|0.00001820|0.00035220|-0.00009386|-0.00029081|0.00002771|0.00059365|0.00185984|0.00020842|0.00033149|-0.00095982|0.00083371|-0.00022444|-0.00012034|-0.00010201|0.00002844|0.00007578|-0.00027934|-0.00186185|0.00082314|0.00019697|0.00030257|-0.00016522|0.00009718|0.00048531|-0.00101560|-0.01270307|-0.00359296|-0.00233686|0.07819802|0.07995000|-0.07432229|-0.01903256|-0.08080245|0.02270278|0.00157533|0.00918541|0.00187949|0.00462268|-0.00216024|-0.00021765|-0.00078831|0.00013165|0.00025729|0.00056532|-0.00140913|-0.00181733|0.00159034|-0.00152773|-0.00017494|-0.00013637|-0.00095807|-0.00043538|-0.00015144|-0.00002980|0.00019512|0.00017012|0.00007709|-0.00008635|0.00051157|0.00016941|0.00004912|-0.00021385|-0.00028405|-0.00028848|-0.00024016|0.00104051|-0.03392656|-0.00690684|-0.00594784|0.08232146|0.01782281|0.08218692|-0.15160343|0.13205461|0.00456460|0.00891391|-0.01422576|-0.00065266|0.00157658|0.00001754|-0.00025911|0.00042568|0.00093016|-0.00086898|-0.00009319|-0.00009983|0.00004065|-0.00019680|0.00049717|0.00060745|-0.00023158|0.00040660|-0.00106544|0.00038920|-0.00013606|-0.00009642|-0.00000668|0.00004393|0.00003671|-0.00062587|-0.00074168|0.00024687|0.00018457|0.00012932|-0.00022200|-0.00104552|-0.00274103|0.00169207|0.00017253|-0.00121787|0.00058042|-0.01814513|0.03017696|0.00243723|0.15953500|0.13029032|-0.24702969|-0.00689139|0.01725487|-0.02334849|-0.00014095|0.00065222|0.00221269|-0.00084830|0.00002854|0.00123256|0.00026258|-0.00025142|-0.00008961|0.00032519|0.00006370|0.00001907|-0.00003716|0.00032070|0.00020611|-0.00023982|-0.00006919|0.00017027|0.00013207|0.00005223|-0.00002230|-0.00000480|-0.00179984|0.00016880|-0.00032808|0.00050630|-0.00021998|-0.00017140|-0.00382036|-0.00181654|0.00127186|0.00744221|-0.01035622|-0.00050904|-0.00499162|0.01082233|0.00084136|-0.14495802|0.26878399|0.00542188|-0.00746273|-0.05906050|-0.01637211|0.02277002|-0.00033433|-0.00102939|-0.00147716|0.00031980|-0.00074534|-0.00140116|0.00192843|0.00004734|-0.00024529|-0.00030650|-0.00011247|0.00013815|0.00027681|-0.00017222|0.00007112|-0.00027211|0.00002437|-0.00007755|-0.00006910|-0.00004402|0.00000751|0.00002118|0.00102268|-0.00064796|-0.00013828|-0.00036166|0.00018451|0.00047741|0.00326201|0.00393077|-0.00111505|0.02184878|-0.02926828|0.00168417|-0.00516539|0.00905662|-0.00001588|-0.00729069|0.00393618|0.05774084|0.00029758|0.00097443|-0.00023910|-0.02596555|0.03602827|0.00999044|-0.21371845|0.17867082|0.05582299|0.00366748|0.00022282|0.00028885|0.00022720|-0.00050802|0.00014578|-0.00010293|0.00056494|0.00046764|-0.00032020|-0.00045076|-0.00007734|-0.00018669|-0.00023848|-0.00004947|-0.00001759|0.00008337|0.00005497|0.00109983|0.00099064|-0.00221969|-0.00048622|0.00018681|0.00019151|-0.00761187|-0.00307967|0.00078841|0.00006412|-0.00006714|-0.00010981|0.00045318|-0.00044427|-0.00018610|-0.00006260|-0.00138658|0.00060831|0.23003619|-0.00001832|0.00161439|-0.00015452|-0.00836841|0.00984456|0.00063465|0.18138192|-0.31895223|-0.05852494|0.00001106|-0.00018731|0.00094428|-0.00009776|0.00024907|0.00023559|-0.00009229|-0.00014100|-0.00007988|0.00001587|-0.00001545|0.00006496|0.00005123|0.00000301|0.00002266|-0.00001224|-0.00000696|-0.00000445|0.00029205|0.00069159|-0.00033365|-0.00019820|0.00012280|0.00011750|-0.00257773|0.00085915|-0.00039574|0.00003468|-0.00014463|-0.00004759|0.00023739|-0.00011572|-0.00009875|0.00005658|-0.00049838|-0.00006769|-0.19633043|0.33312829|0.00112227|-0.00100402|-0.00016419|-0.01483640|0.01001061|-0.00085956|0.09204657|-0.10428242|-0.04826018|0.00119194|0.00240861|0.00288768|0.00020750|-0.00091809|0.00006723|-0.00005911|0.00090518|0.00080411|0.00027837|-0.00073633|-0.00073792|-0.00044498|-0.00002315|0.00001101|0.00008731|0.00010204|0.00007285|-0.00036436|0.00021433|-0.00052594|0.00018897|-0.00020223|-0.00020454|-0.00330184|0.00077698|-0.00048550|0.00029958|-0.00015071|-0.00016637|-0.00031757|0.00045210|-0.00009870|0.00023009|0.00080597|0.00029649|-0.06066768|0.07186213|0.04506151|-0.00797204|-0.00034106|-0.00390524|-0.01255875|-0.03517313|0.02390265|-0.12468765|-0.10951020|0.06489666|0.00070399|-0.00093991|0.00085845|0.00004096|0.00002366|-0.00039823|0.00029528|0.00005629|0.00010649|0.00064065|0.00012170|-0.00024014|-0.00001295|0.00019475|0.00015429|0.00008248|-0.00001211|-0.00001774|-0.00052296|0.00047083|0.00058956|0.00033477|-0.00012595|-0.00019449|0.00059368|-0.00191026|0.00121006|0.00021162|0.00030285|-0.00006306|-0.00071670|-0.00183620|0.00159317|0.00040194|-0.00007885|-0.00025708|0.01238923|0.02519436|-0.01573261|0.13095793|-0.00069997|0.00066171|-0.00129949|-0.00111472|-0.00537075|0.00440339|-0.10816535|-0.33412054|0.15899075|0.00021412|0.00008018|0.00087042|0.00042522|-0.00058344|-0.00037974|0.00006720|0.00048192|0.00041796|0.00000309|-0.00031540|-0.00033832|-0.00010988|-0.00003551|-0.00001630|0.00002651|0.00004440|0.00002640|0.00002615|0.00033376|0.00047617|-0.00000188|-0.00027889|-0.00020342|0.00222214|0.00150653|0.00011080|-0.00003045|0.00004340|0.00018057|0.00005894|0.00026229|0.00036454|0.00008893|0.00031894|-0.00014269|-0.01529540|-0.02679051|0.01973004|0.12103882|0.36327304|0.00089377|0.00023304|0.00083177|-0.01082584|-0.01338146|-0.00134963|0.08654359|0.21114687|-0.12540368|-0.00104729|-0.00149087|0.00148588|0.00047798|-0.00033331|-0.00074547|0.00001365|0.00046194|0.00052813|-0.00014570|-0.00037378|-0.00029863|-0.00016065|-0.00007172|-0.00000254|0.00000404|0.00005940|0.00004457|-0.00008138|0.00052753|0.00004434|0.00008015|-0.00043666|-0.00039048|-0.00003514|0.00013035|0.00156892|-0.00026993|-0.00005463|0.00036165|0.00014440|0.00042410|0.00015682|-0.00017207|-0.00015574|-0.00009909|-0.00428220|-0.01427543|0.00283151|-0.07105028|-0.18192308|0.12057705|-0.00036793|-0.00128863|-0.00220813|0.01069495|0.00453063|-0.00989451|0.00217459|0.00063904|0.00117191|-0.22961777|-0.05712974|0.14677169|-0.01882888|-0.00312422|0.01639677|-0.00071090|-0.00473916|-0.00351079|0.00020013|0.00055220|0.00094872|0.00049678|0.00000375|-0.00002166|-0.00009929|-0.00014890|-0.00007718|0.00135815|0.00002281|0.00174824|-0.00083200|0.00069136|0.00044014|-0.00944636|-0.00512148|0.00465381|0.00035621|0.00072440|-0.00057004|0.00010279|0.00005792|0.00001665|-0.00006154|0.00004416|0.00009300|-0.00008111|0.00052680|0.00007053|0.00029414|0.00000200|-0.00009253|0.24336798|0.00052376|0.00223880|0.00288592|-0.01435804|-0.00742995|0.00783271|-0.00061184|0.00017419|-0.00482849|-0.05982145|-0.06775097|0.03890745|-0.01267412|-0.00095197|0.01569917|-0.00217597|-0.00406039|-0.00345397|0.00080980|0.00135947|0.00149559|0.00060130|0.00050685|0.00021036|0.00000259|-0.00026944|-0.00016879|-0.00547147|-0.00233585|-0.00633872|0.00270605|-0.00050078|-0.00031821|0.02708355|0.01103634|-0.01825990|-0.00028462|-0.00087811|0.00095589|0.00003792|0.00006989|-0.00032440|0.00009450|-0.00011757|-0.00000709|0.00036564|-0.00013421|0.00035144|0.00040718|0.00048330|-0.00013869|0.06255831|0.06609686|-0.00053987|-0.00383632|-0.00332482|0.02355191|0.00429500|-0.01678147|0.00027678|0.00195554|0.00583147|0.14578907|0.03734452|-0.17797302|-0.01517501|-0.00297168|0.01421422|-0.00135265|-0.00245653|-0.00225420|0.00040861|0.00053145|0.00086439|0.00022012|0.00025037|0.00012648|-0.00001459|-0.00013066|-0.00005872|-0.00273248|0.00017925|-0.00136031|0.00070578|-0.00000419|0.00005649|0.00269964|0.00155477|-0.00820022|0.00051590|0.00132946|-0.00095773|0.00005575|0.00001046|0.00013777|-0.00015428|0.00026592|0.00015713|-0.00113257|0.00034197|-0.00082908|-0.00072725|-0.00103302|-0.00102006|-0.15336267|-0.03792327|0.18985692|-0.00036492|0.00002637|0.00007620|0.00018497|-0.00092816|0.00006751|-0.00013970|-0.00010503|-0.00020187|0.01105231|-0.01660745|-0.01999308|-0.07910575|0.03320554|0.04200891|-0.00129016|0.02444552|0.02672915|-0.00597597|-0.00140704|0.00175410|0.00035447|0.00145092|0.00128178|0.00010946|0.00010063|0.00003934|-0.00208504|-0.00098452|0.00001397|0.00068791|0.00041446|0.00012368|-0.00380442|-0.00235668|-0.00105408|0.00003008|0.00003959|-0.00004502|0.00005345|0.00004946|-0.00002491|0.00004136|0.00015443|-0.00014000|-0.00001409|0.00000519|0.00002857|0.00004753|-0.00003094|-0.00004713|0.00086408|0.00074883|0.00098845|0.07864694|-0.00015654|0.00004234|0.00017491|0.00016584|-0.00119554|0.00056555|-0.00022249|-0.00013412|-0.00026480|0.00444886|-0.00502870|-0.01028005|0.03716863|-0.18713936|-0.16669935|-0.00005276|0.00043355|-0.00302214|-0.00042741|0.00679343|-0.00387278|-0.00096821|0.00085733|-0.00062773|-0.00005741|0.00002245|-0.00014126|-0.00134107|0.00064530|0.00097914|0.00050875|-0.00053120|-0.00035242|-0.00182657|-0.00165137|-0.00160084|0.00001457|-0.00002531|0.00000390|0.00000735|0.00007638|-0.00002854|0.00006233|0.00009438|-0.00000423|0.00001732|0.00002263|0.00006776|0.00004181|-0.00001808|-0.00004714|0.00020921|0.00059558|0.00055439|-0.03857480|0.19010407|-0.00022983|-0.00014440|-0.00003399|0.00007011|0.00007090|-0.00031608|-0.00013944|-0.00003512|-0.00030652|0.00460067|-0.00738107|-0.00553060|0.04736319|-0.16625606|-0.22170415|-0.00173551|-0.00695448|-0.00430645|0.00239027|-0.00380470|0.00583147|0.00075103|-0.00121268|0.00030908|0.00004440|-0.00011489|0.00009778|-0.00003273|-0.00003800|0.00011129|0.00000283|0.00026021|0.00013646|-0.00238524|0.00015203|0.00204390|0.00000664|0.00013037|-0.00009048|0.00007659|-0.00017837|0.00002266|-0.00016071|0.00016566|-0.00018486|-0.00004688|-0.00002279|0.00003980|0.00005865|0.00001974|0.00002786|-0.00079282|0.00006855|0.00062426|-0.04956587|0.18045015|0.22729501|-0.00007348|-0.00012001|-0.00009628|0.00006276|0.00015862|0.00058974|-0.00011893|-0.00002805|-0.00047418|-0.00300894|0.00128181|0.00498785|-0.01945449|-0.01928717|-0.01575732|-0.25675920|-0.12795974|-0.10380745|0.01324552|0.00722303|0.00533812|0.00052443|-0.00126127|-0.00067005|-0.00347469|-0.00044393|0.00253050|-0.00168804|0.00191990|0.00168550|0.00073055|0.00048258|0.00008066|0.00046771|0.00020012|0.00039341|0.00001499|0.00005544|-0.00006640|0.00003121|-0.00004784|-0.00000220|-0.00002535|0.00003199|-0.00001901|0.00002267|-0.00002733|0.00008463|0.00006247|0.00006779|0.00007598|-0.00123176|-0.00077418|-0.00087247|0.00071063|0.00120523|-0.00054182|0.27412704|-0.00002111|0.00004441|0.00018149|-0.00128998|-0.00095827|-0.00004280|-0.00029103|-0.00011324|-0.00041242|-0.00005302|0.00552220|-0.00805876|0.00590133|0.00983566|0.00093479|-0.12221990|-0.13598899|-0.07927225|-0.01792344|-0.01558941|-0.01364319|-0.00446751|0.00012162|0.00154118|0.00076212|0.00055914|0.00062712|0.00354578|0.00149118|-0.00260990|-0.00104147|-0.00223353|-0.00045984|0.00075424|0.00010630|0.00028071|0.00001006|-0.00003549|0.00004854|-0.00002306|0.00005667|-0.00003147|0.00000324|0.00002007|-0.00000169|-0.00000144|0.00000006|0.00000126|-0.00000679|-0.00001398|-0.00003478|0.00102968|0.00108535|0.00069909|0.00096395|-0.00397131|0.00476222|0.13579079|0.13748057|-0.00007356|0.00010120|-0.00011230|0.00153412|0.00040569|-0.00078632|0.00041435|0.00039773|0.00089799|0.00325091|-0.00580505|0.00737478|0.00856741|0.00453068|0.01156465|-0.09831532|-0.08053463|-0.11294893|-0.02210113|-0.01774425|-0.01164703|-0.00212332|0.00144262|0.00190591|0.00148273|-0.00124499|-0.00099667|0.00591004|-0.00004246|-0.00176865|-0.00149809|-0.00167006|-0.00052080|-0.00067368|0.00004001|-0.00066447|0.00001469|0.00000160|0.00002456|0.00001488|-0.00016807|-0.00002204|-0.00002488|0.00000547|-0.00001621|-0.00007530|0.00001275|-0.00006984|0.00001344|-0.00004755|-0.00003526|-0.00039562|-0.00042613|-0.00039985|-0.00068020|0.00490112|-0.00336701|0.10209519|0.09450256|0.11184526|-0.00005176|0.00001057|0.00000451|-0.00000454|-0.00014247|-0.00006583|0.00001689|0.00004459|0.00000765|0.00001915|0.00015863|-0.00006123|-0.00020019|0.00012509|0.00001336|-0.00131503|-0.00005917|0.00022234|0.00363036|0.00306803|-0.00213721|0.01094777|-0.03579634|-0.01154665|-0.08534241|0.04499188|0.02904690|0.00000708|-0.00074315|-0.00030166|-0.00047545|0.00013874|0.00004300|-0.00001676|0.00006111|0.00001452|0.00000853|0.00000281|0.00000708|-0.00000550|-0.00000298|-0.00001857|0.00001149|0.00000415|-0.00000569|-0.00000998|-0.00000296|-0.00000256|0.00000591|-0.00000336|-0.00000764|0.00002898|0.00004944|0.00002050|0.00000855|-0.00022504|0.00021183|-0.00420501|-0.00123427|0.00279373|0.07575332|-0.00003622|0.00003643|0.00000654|0.00012105|-0.00023284|-0.00032412|0.00004404|0.00014208|0.00019436|0.00026775|-0.00039849|0.00045737|0.00032405|0.00089438|0.00090309|-0.00080847|-0.00159500|-0.00131067|0.00584010|0.00042740|0.00552189|-0.00783291|-0.02059193|-0.02702499|0.03758910|-0.29098742|-0.12257899|0.00027000|-0.00032469|-0.00060561|-0.00057785|-0.00019482|0.00023488|-0.00011589|0.00017001|-0.00024103|0.00002838|-0.00000919|0.00004266|0.00001548|-0.00003686|-0.00003384|-0.00001446|0.00001556|-0.00000298|-0.00003316|0.00000256|-0.00003079|0.00001081|-0.00001858|-0.00002224|0.00003240|0.00009157|0.00004831|-0.00018661|0.00029682|-0.00020834|0.00115690|0.00187428|0.00058840|-0.03535461|0.31104172|-0.00011321|-0.00000390|-0.00003637|0.00004615|-0.00013643|0.00011434|-0.00002793|0.00004206|-0.00010371|0.00007532|0.00020212|-0.00026503|-0.00023326|0.00038818|0.00029966|0.00010423|0.00175098|-0.00259976|-0.00065341|0.00693112|-0.00920402|0.00357847|-0.02229518|0.02352574|0.02357651|-0.12484286|-0.12165682|0.00002317|-0.00039517|0.00083293|-0.00011801|0.00003231|-0.00032194|-0.00001781|-0.00016593|0.00010198|-0.00000768|0.00000422|-0.00002460|-0.00003754|-0.00000461|0.00004836|0.00002210|0.00001500|-0.00001389|-0.00001087|-0.00000925|0.00002898|0.00002176|0.00000150|-0.00000836|0.00003345|0.00003294|0.00001098|0.00011610|-0.00038002|0.00034969|0.00453078|0.00065534|-0.00068396|-0.03227837|0.14848789|0.10767319|0.00000152|-0.00000210|0.00001430|0.00003424|-0.00009426|0.00005669|-0.00009307|0.00003930|-0.00006832|0.00014456|-0.00007561|0.00002157|-0.00012317|0.00032848|0.00033981|-0.00011275|-0.00117265|-0.00067907|0.00095801|-0.00365448|0.00241226|-0.03194346|-0.00184628|0.00283624|-0.31863885|0.07043544|0.10308045|-0.00018167|0.00138476|0.00130593|0.00000941|-0.00070189|-0.00050030|-0.00006310|-0.00019011|-0.00027052|-0.00000539|-0.00000448|-0.00001934|0.00000153|-0.00003188|0.00002302|-0.00002028|0.00002296|-0.00001020|-0.00001385|-0.00000102|0.00002150|0.00002554|0.00000828|0.00001251|-0.00004540|0.00000026|-0.00000396|-0.00011752|0.00009511|-0.00004852|0.00002952|0.00013057|-0.00000014|0.00120938|-0.00048901|0.00133095|0.34926310|-0.00003209|0.00002862|0.00002036|0.00009617|-0.00014284|-0.00007041|-0.00001878|0.00004566|0.00001065|0.00016195|-0.00000245|-0.00005753|0.00001811|0.00061271|0.00055143|-0.00072961|-0.00072543|-0.00237272|-0.00629504|0.00154573|-0.00604249|-0.03273444|0.00174072|0.01634337|0.07981256|-0.08373559|-0.04030921|-0.00069405|0.00176538|0.00088189|0.00012462|-0.00040524|-0.00027692|-0.00015680|-0.00049730|-0.00007727|0.00000581|0.00000400|0.00000408|-0.00001175|-0.00002740|-0.00000689|-0.00000837|0.00001229|-0.00001248|-0.00001221|0.00000075|-0.00000157|0.00001616|-0.00000293|-0.00000621|0.00002936|0.00004841|0.00003154|-0.00004970|-0.00013097|0.00017357|0.00048532|0.00025315|0.00059323|0.02455340|-0.00122336|-0.01033224|-0.06431238|0.08075500|-0.00000975|0.00000443|-0.00001160|-0.00001504|-0.00009346|-0.00011313|0.00004306|0.00008440|0.00012118|0.00015699|-0.00024435|0.00040362|0.00010163|0.00028852|0.00026319|-0.00026461|-0.00162104|0.00080806|0.00018205|-0.00729339|0.01304578|-0.01186489|0.01155703|-0.00637719|0.10770125|-0.03988461|-0.08697302|0.00046683|-0.00028648|0.00070791|-0.00004410|-0.00010053|-0.00014354|-0.00000683|0.00037358|-0.00044993|0.00001203|-0.00000303|0.00001852|0.00002783|-0.00002752|-0.00001469|-0.00001003|-0.00000052|0.00000085|-0.00002104|-0.00000100|-0.00001813|-0.00000281|-0.00000828|-0.00001359|-0.00000539|0.00001987|-0.00000038|-0.00013904|0.00036854|-0.00032210|0.00002709|0.00033946|0.00029220|0.01372617|-0.00433862|0.00173839|-0.11002748|0.04093635|0.07688026|-0.00007351|-0.00003998|-0.00005359|0.00019917|0.00041905|0.00031510|0.00005696|-0.00011434|-0.00005066|-0.00093367|0.00001341|-0.00013634|0.00018236|-0.00013178|-0.00018839|-0.00104864|0.00105261|0.00066104|-0.00453918|-0.00407272|-0.00212425|0.00009515|-0.00649120|-0.00485486|-0.00006366|0.00001984|0.00009070|-0.01624745|-0.00112220|0.00127224|-0.47516543|0.04189160|0.07283736|0.00200010|0.00156873|0.00327807|-0.00002618|0.00004834|-0.00005233|0.00000973|0.00005709|0.00002283|0.00003004|-0.00000096|-0.00001757|0.00004288|0.00001247|0.00002906|0.00002418|0.00000778|-0.00000692|-0.00008797|0.00024461|-0.00002073|0.00001695|-0.00004523|0.00007407|-0.00001206|-0.00017260|-0.00008417|-0.00001458|-0.00018855|0.00007634|-0.00020078|-0.00007505|-0.00009087|0.49527730|0.00026186|-0.00011751|0.00012231|-0.00116892|0.00017222|0.00089614|-0.00029254|0.00007867|0.00001133|0.00217238|0.00172174|-0.00051882|-0.00057975|0.00038594|0.00050262|0.00155719|-0.00050252|-0.00081416|-0.00131395|-0.00181064|0.00589596|0.00143318|-0.00372576|-0.00095928|-0.00164634|0.00063858|0.00079050|0.04969342|-0.00607987|-0.01324588|-0.01642957|-0.04609256|0.00010087|-0.00157037|-0.00086207|-0.00987018|0.00003151|-0.00004972|0.00004719|-0.00003772|-0.00009328|-0.00004069|-0.00008134|-0.00001700|0.00005272|-0.00005107|-0.00001106|0.00000376|-0.00000104|-0.00000927|-0.00002731|0.00015647|-0.00067700|-0.00011019|-0.00014871|-0.00003140|0.00005001|-0.00007934|0.00039255|0.00017643|0.00034339|0.00056886|0.00003748|0.00011383|0.00007024|-0.00009629|-0.03276062|0.05552535|-0.00014938|0.00033982|-0.00003095|0.00217940|0.00040767|-0.00127930|0.00021673|-0.00059901|-0.00045794|-0.00105610|-0.00171468|-0.00007167|0.00064389|0.00061357|0.00014534|-0.00028209|0.00007468|-0.00075306|0.00036601|0.00554198|-0.00622502|-0.00092567|-0.00020853|-0.00215980|-0.00049065|0.00058303|0.00043948|0.03356277|-0.00814348|-0.00282968|0.03541528|-0.00598942|-0.05152956|0.00102706|-0.00815363|0.01173399|-0.00008766|0.00003008|-0.00007387|-0.00002688|0.00005078|0.00006537|0.00004769|0.00000654|-0.00005775|0.00021486|0.00007441|0.00011626|0.00002829|0.00002415|0.00005527|-0.00011961|0.00026832|0.00011060|-0.00003363|-0.00000059|0.00000378|-0.00003123|-0.00015894|0.00013413|0.00029605|0.00017567|0.00020326|0.00017665|-0.00001023|0.00014058|-0.07059696|0.01698086|0.05274469|-0.00157982|0.00154516|0.00072878|0.00801189|0.01489417|0.00078467|0.00082818|0.00030842|-0.00114486|0.00062591|0.00697941|-0.00040949|-0.00046845|0.00020490|-0.00092862|-0.00015378|0.00111181|0.00139967|-0.00527479|0.00228740|0.00255801|-0.00140797|-0.00129581|-0.00153470|-0.00048902|0.00031115|0.00028800|-0.01536094|-0.03389184|-0.00110986|0.00194884|0.00090669|-0.00128594|-0.13834431|-0.13689532|0.00843629|0.00002015|-0.00015984|-0.00006313|0.00006515|0.00007026|0.00000263|0.00043570|0.00048805|-0.00058554|0.00029077|-0.00009290|-0.00015979|-0.00064124|0.00119497|-0.00002135|0.00147215|-0.00006208|0.00085603|0.00008887|-0.00004747|0.00002911|0.00002244|-0.00014612|-0.00004610|-0.00000623|-0.00006230|-0.00003725|-0.00011751|-0.00017318|0.00005695|0.00047831|0.00039807|-0.00037480|0.14955572|0.00203179|-0.00145504|-0.00167604|-0.00956195|-0.01683440|-0.00193320|-0.00186831|0.00273179|0.00094044|-0.00236561|-0.00940494|0.00250660|0.00142409|-0.00056750|0.00063475|0.00025376|-0.00044342|-0.00060239|0.00069461|0.00028118|0.00029340|0.00084675|0.00038350|0.00019944|0.00001405|-0.00003772|-0.00008036|0.00454949|0.00574839|-0.00150201|0.00207263|0.00029415|0.00055684|-0.14105744|-0.30138681|0.00722712|-0.00004780|0.00009597|0.00012129|-0.00001994|0.00009479|-0.00002996|-0.00033745|-0.00056127|0.00067138|-0.00020643|0.00045860|-0.00034289|0.00205627|0.00006839|-0.00021018|-0.00025837|0.00131961|-0.00092618|-0.00022524|-0.00012688|0.00004746|-0.00003067|0.00006100|-0.00001631|0.00001253|0.00005152|-0.00001553|0.00001716|0.00001084|0.00002692|-0.00012029|0.00052553|-0.00019304|0.14212637|0.31869273|-0.00354926|0.00326681|0.00145427|0.01629325|0.02180015|-0.00218673|0.00320885|-0.00363479|0.00036872|-0.02134402|-0.02510966|0.00400718|0.00418175|-0.00450584|-0.00124599|0.00023688|-0.00087383|-0.00135300|0.00084701|-0.00007546|0.00159576|0.00075109|0.00032881|0.00029007|-0.00005445|-0.00019102|-0.00013138|0.00017884|0.00764271|0.00116053|0.00073050|-0.00071457|-0.00014757|0.00871686|0.00436326|-0.04772875|0.00005492|-0.00014183|-0.00007546|0.00005867|-0.00020445|0.00004867|0.00047139|0.00129339|-0.00121956|0.00054428|-0.00029523|0.00020253|-0.00084454|-0.00022454|0.00085302|-0.00129394|0.00345946|0.00116916|-0.00130294|-0.00074358|-0.00073080|-0.00008103|0.00015228|-0.00000013|0.00001777|0.00006116|-0.00000903|-0.00000402|0.00002971|0.00001676|-0.00037917|0.00001460|-0.00042417|-0.00743869|-0.00569753|0.04408592| 164.10620 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 49.2691 110.3574 144.4598 192.1025 203.3836 221.0635 234.0648 261.9198 308.5261 391.3650 420.9025 432.7427 488.3316 550.4193 570.5658 611.7217 660.4968 721.8889 771.3660 788.3950 838.0064 854.8568 895.1671 916.4095 968.4453 1005.8663 1022.6996 1061.8273 1097.8738 1102.5527 1117.1438 1140.6085 1166.2438 1203.1691 1243.4491 1259.9584 1281.1694 1295.5920 1350.6821 1377.5382 1435.3986 1458.6166 1485.0531 1526.6795 1573.3851 1578.6989 1593.0944 1636.8342 1642.0255 1648.9823 1835.2232 1884.6870 1903.3882 1914.1766 3210.3856 3277.6362 3318.6559 3319.1554 3332.6896 3369.5185 3379.6641 3415.0694 3452.4486 3725.3537 3774.1834 3817.8785 3.9050 4.0107 3.0218 1.1775 2.9504 3.3385 1.1333 2.5035 3.7181 4.4775 3.1325 3.0455 3.0458 5.1222 4.3905 3.7450 3.7974 3.7093 2.4448 2.7289 2.3079 1.3665 2.3495 2.8611 1.5588 2.3932 1.3845 1.2704 1.8478 1.5602 1.3592 2.1014 1.6952 1.4269 1.7377 1.5705 2.1462 1.5240 1.8306 2.1325 2.1098 1.5204 1.6930 2.4281 1.7069 1.4313 2.4234 1.0529 1.1664 1.1856 1.1032 6.6539 6.1010 9.3121 1.0484 1.0938 1.0604 1.0893 1.0989 1.0907 1.0914 1.1168 1.0951 1.0515 1.0738 1.0933 0.0056 0.0288 0.0372 0.0256 0.0719 0.0961 0.0366 0.1012 0.2085 0.4041 0.3270 0.3360 0.4279 0.9143 0.8421 0.8257 0.9761 1.1389 0.8571 0.9994 0.9549 0.5884 1.1093 1.4157 0.8614 1.4266 0.8532 0.8439 1.3123 1.1175 0.9994 1.6108 1.3584 1.2170 1.5830 1.4690 2.0755 1.5072 1.9676 2.3842 2.5612 1.9059 2.1998 3.3344 2.4896 2.1017 3.6237 1.6621 1.8529 1.8994 2.1891 13.9254 13.0229 20.1029 6.3661 6.9233 6.8808 7.0707 7.1910 7.2960 7.3445 7.6738 7.6908 8.5977 9.0117 9.3893 1.4350 0.0821 7.7693 1.4091 1.4934 2.5374 45.9786 6.1660 0.5419 7.0770 7.3554 5.9873 6.9104 5.9167 3.3304 10.3671 12.4897 6.8366 16.2519 16.9966 11.3674 2.4642 70.2518 3.2571 101.3446 68.5242 115.7235 2.2792 0.9610 20.0719 36.0430 25.1313 2.6463 4.3760 57.0047 30.5908 52.5053 65.7624 46.5385 5.1351 80.8145 74.5751 0.0229 200.5596 34.6112 19.2230 85.6066 1.5617 4.5635 3.3279 38.0385 17.0708 50.4085 305.1122 46.0267 22.2851 11.0652 27.0366 23.3634 6.6535 11.3963 17.5460 11.6918 0.7376 16.1306 1.3116 4.0767 2.7324 5.2566 0.1240 0.6477 1.4725 2.7724 1.4096 5.8672 3.7473 4.1400 1.0281 0.7732 4.1727 5.0334 11.3137 3.9181 6.3706 4.1607 3.1675 5.0298 5.9238 10.7194 8.6218 1.9887 10.6854 2.4163 3.5456 10.4078 15.8043 3.8085 3.3063 6.4839 6.2333 1.0969 1.3129 4.7983 7.7638 11.7056 9.1317 16.8913 14.0529 2.1907 19.6217 6.3171 3.8816 53.0438 9.9892 49.7448 7.3865 9.2926 166.4526 86.9316 33.8405 115.9154 71.4017 61.4671 117.2572 27.9732 74.0582 112.5937 121.1761 57.1656 129.1556 94.7126 68.5969 0.7177 0.7246 0.6987 0.6811 0.4448 0.4329 0.6249 0.6869 0.6530 0.3633 0.6154 0.6883 0.6521 0.5682 0.4384 0.2878 0.7083 0.2103 0.7458 0.2358 0.4827 0.6576 0.7497 0.0901 0.6801 0.7494 0.7482 0.7344 0.7244 0.6542 0.6953 0.7277 0.7081 0.7061 0.2432 0.3789 0.7048 0.5791 0.6414 0.6382 0.5454 0.4462 0.7425 0.6059 0.6412 0.6769 0.3048 0.7081 0.4128 0.7359 0.4795 0.1515 0.4094 0.6476 0.1254 0.6248 0.1504 0.3357 0.7298 0.2703 0.3056 0.4141 0.2991 0.1471 0.3158 0.7462 0.8356 0.8403 0.8227 0.8103 0.6157 0.6042 0.7691 0.8144 0.7901 0.5330 0.7620 0.8153 0.7894 0.7246 0.6096 0.4469 0.8293 0.3475 0.8544 0.3816 0.6511 0.7934 0.8570 0.1653 0.8096 0.8567 0.8559 0.8469 0.8402 0.7909 0.8202 0.8424 0.8291 0.8277 0.3913 0.5495 0.8268 0.7334 0.7816 0.7792 0.7058 0.6171 0.8522 0.7546 0.7814 0.8073 0.4672 0.8291 0.5844 0.8479 0.6482 0.2632 0.5809 0.7861 0.2228 0.7690 0.2615 0.5026 0.8438 0.4255 0.4682 0.5857 0.4605 0.2565 0.4801 0.8547 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 6 6 7 6 6 6 7 7 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 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 1010.04349 2500.85489 2840.66303 0.99996 -0.00709 -0.00490 0.00714 0.99991 0.01098 0.00482 -0.01101 0.99993 1 0.08575 0.03463 0.03049 1.78680 0.72165 0.63532 70.89 158.78 207.85 276.39 292.62 318.06 336.77 376.84 443.90 563.09 605.58 622.62 702.60 791.93 820.92 880.13 950.31 1038.64 1109.82 1134.32 1205.70 1229.95 1287.95 1318.51 1393.38 1447.22 1471.44 1527.73 1579.60 1586.33 1607.32 1641.08 1677.96 1731.09 1789.05 1812.80 1843.32 1864.07 1943.33 1981.97 2065.22 2098.62 2136.66 2196.55 2263.75 2271.40 2292.11 2355.04 2362.51 2372.52 2640.48 2711.64 2738.55 2754.07 4619.03 4715.79 4774.81 4775.52 4795.00 4847.99 4862.58 4913.52 4967.30 5359.95 5430.21 5493.08 0.216065 0.226810 0.227754 0.179728 -527.388306 -527.377561 -527.376617 -527.424644 1.610833D-04 MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: CC1(N)C2C=CN(N=C)C(=N)C12 RHF 6-31G(d) (6D,10F) C1 164.106196 |X|Y|Z| 20.977821 16.084229 35.539648 22.888882 7 6 7 6 1 |36.858105| |12.598215|36.858105| |7.847012|13.216157|53.358707| |7.189042|12.576154|10.203746|36.858105| |6.091002|7.248185|6.692659|12.871854|36.858105| |5.590160|5.865211|5.573620|7.786985|14.428939|36.858105| |5.720699|5.907983|5.627597|6.619894|7.930508|13.572479|53.358707| |4.400855|4.267479|4.455622|4.497861|5.229393|7.852498|19.096276|53.358707| |3.820337|3.568438|3.842639|3.782065|4.601293|6.735145|11.308091|20.699843|36.858105| |6.082507|7.230228|6.835317|7.319776|6.594195|7.750587|18.378238|11.136354|5.431732|36.858105| |4.780639|5.380919|5.831986|5.111883|4.610852|5.271335|10.967925|9.592384|4.823496|15.218661|53.358707| |7.220014|12.708884|10.465400|12.600634|7.541103|6.732444|10.518488|7.043746|4.014986|12.755284|10.960349|36.858105| |17.583878|8.944850|9.693819|5.461547|4.661458|4.540821|6.842074|5.646984|3.581898|5.656773|6.632169|6.244528|0.500000| |17.645028|8.759194|7.664623|6.752502|6.857701|7.027510|9.722775|7.341501|4.731779|6.553764|6.742428|6.646346|0.300567|0.500000| |17.528325|8.904597|9.754411|6.058879|5.365829|4.716959|6.122471|4.945267|3.307323|4.577088|5.122127|5.429681|0.301385|0.302270|0.500000| |6.985736|9.413504|25.860636|6.566148|4.638793|3.775464|4.957114|4.001271|2.608538|4.141487|4.833467|5.825358|0.169530|0.143245|0.207859|0.500000| |5.755310|9.331118|25.912486|7.052955|4.574457|3.815652|5.267602|4.213818|2.658536|4.816222|5.761932|7.518756|0.149370|0.126779|0.146040|0.327298|0.500000| |5.435903|8.634426|9.652778|17.678963|8.770800|5.753439|6.742123|4.992804|3.177044|5.486288|5.778478|8.594056|0.122619|0.138471|0.138732|0.184148|0.208018|0.500000| |4.966730|5.585455|5.768999|8.598963|17.733516|9.223374|7.714444|5.773445|3.984072|4.813531|4.991046|5.427680|0.108562|0.151325|0.132349|0.117237|0.110811|0.209475|0.500000| |4.495068|4.472133|4.577522|5.557462|9.138189|17.821905|12.380254|9.968122|7.570712|5.643446|5.859961|4.891888|0.105263|0.155852|0.111175|0.088392|0.087717|0.125901|0.221245|0.500000| |3.836799|3.525539|3.790347|3.817132|4.929323|7.271743|9.843375|12.487496|17.683346|4.752212|5.525206|3.796938|0.096944|0.134549|0.094925|0.072856|0.072285|0.089385|0.123062|0.266498|0.500000| |3.235078|3.025672|3.377388|3.141763|3.658132|4.893600|7.994531|13.078642|17.733210|4.427448|5.767331|3.372992|0.086776|0.107209|0.079207|0.063958|0.065432|0.075358|0.090577|0.149798|0.287758|0.500000| |4.156961|4.372383|4.833189|4.262501|4.140070|4.992286|10.607776|11.583691|5.577192|10.180385|25.851884|5.877792|0.118063|0.124675|0.093463|0.084600|0.096582|0.100034|0.093878|0.119349|0.122741|0.140396|0.500000| |5.465617|8.682974|9.979923|8.517722|5.572872|5.040036|7.788592|5.857565|3.417243|8.977029|10.286347|17.736725|0.142298|0.136787|0.122892|0.152064|0.233911|0.210498|0.122359|0.109683|0.088998|0.082579|0.151420|0.500000| 526.983036 -2667.827694 967.596658 -72.378644 -1245.626644 718.022267 -527.604378 2.001179 4037FFFFFFFFFFFF 41ADBA9E3BFFFFF4 41459EFEB745D16C 40A27C0000000000 BBC79CA100000000 4110119C00000000