Version2.5 2022-11-23T16:09:53Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 09-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=CC(N)=C(N)C(C=C)=C1N RHF 6-31G(d) (6D,7F) CC1=CC(N)=C(N)C(C=C)=C1N C1[X(C9H13N3)] 69 C1 206 CC1=CC(N)=C(N)C(C=C)=C1N C=Cc1c(N)c(C)cc(c1N)N Cc1cc(N)c(N)c(C=C)c1N InChIKey=WVZNYDIUGCWCRS-UHFFFAOYSA-N InChI=1S/C9H13N3/c1-3-6-8(11)5(2)4-7(10)9(6)12/h3-4H,1,10-12H2,2H3 InChI=1/C9H13N3/c1-3-6-8(11)5(2)4-7(10)9(6)12/h3-4H,1,10-12H2,2H3 CC1=CC(N)=C(N)C(C=C)=C1N C01[X(C9H13N3)] 69 C1 206 CC1=CC(N)=C(N)C(C=C)=C1N CC[C@H]1[C@@H](N)[C@H](C)C[C@H]([C@@H]1N)N CC[C@H]1[C@@H](N)[C@H](C)C[C@@H](N)[C@@H]1N InChIKey=YGSAOWNSFZQMDI-QKCLAQEOSA-N InChI=1S/C9H21N3/c1-3-6-8(11)5(2)4-7(10)9(6)12/h5-9H,3-4,10-12H2,1-2H3/t5-,6+,7-,8+,9-/m1/s1 InChI=1/C9H21N3/c1-3-6-8(11)5(2)4-7(10)9(6)12/h5-9H,3-4,10-12H2,1-2H3/t5-,6+,7-,8+,9-/m1/s1 5.111261892186D+02 -2.584781229945D+03 695.0070343555 -511.7001061 1-A 2144.4493 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| -15.55366 -15.54977 -15.54465 -11.26080 -11.25993 -11.24028 -11.23143 -11.21992 -11.21938 -11.21826 -11.21772 -11.21349 -1.23616 -1.21177 -1.17463 -1.09823 -1.06232 -1.00232 -0.96037 -0.91091 -0.84205 -0.78740 -0.75596 -0.71567 -0.68656 -0.65739 -0.64958 -0.64259 -0.61703 -0.60052 -0.58656 -0.57701 -0.57263 -0.53817 -0.53250 -0.52387 -0.49536 -0.48860 -0.46044 -0.44261 -0.39562 -0.38127 -0.28724 -0.25700 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13756 0.18376 0.20821 0.23511 0.23862 0.26111 0.27750 0.29206 0.29635 0.31165 0.31613 0.32145 0.33445 0.34199 0.35325 0.36810 0.41742 0.42663 0.46022 0.49137 0.50442 0.52316 0.54138 0.55568 0.59520 0.60776 0.61509 0.71580 0.72746 0.74510 0.74893 0.75957 0.79249 0.80155 0.80931 0.81414 0.82513 0.85085 0.86299 0.86779 0.88537 0.90083 0.93066 0.94155 0.95293 0.96944 0.97342 0.99469 1.00778 1.01103 1.02687 1.05014 1.07966 1.08153 1.09570 1.11700 1.13497 1.14047 1.15267 1.17179 1.17446 1.20463 1.20832 1.21196 1.22760 1.23355 1.23826 1.25526 1.25945 1.26615 1.28430 1.29736 1.30399 1.31572 1.32695 1.35249 1.37563 1.38891 1.44253 1.44891 1.49386 1.51901 1.54739 1.55878 1.57345 1.61915 1.65634 1.67670 1.71506 1.72871 1.77140 1.78745 1.79836 1.84095 1.91878 1.96886 1.97727 2.05799 2.06543 2.08227 2.13721 2.14744 2.15867 2.17665 2.18550 2.20341 2.21855 2.25230 2.28222 2.29989 2.33121 2.35298 2.41416 2.43058 2.44682 2.46835 2.48837 2.50677 2.53538 2.56794 2.59855 2.61119 2.62482 2.63228 2.66529 2.67470 2.69247 2.70896 2.76369 2.78056 2.80292 2.82243 2.83759 2.86945 2.89342 2.93561 2.95859 3.00976 3.04589 3.06174 3.08279 3.14266 3.15593 3.25627 3.30910 3.33837 3.36246 3.45553 3.64566 3.87909 4.27802 4.33868 4.44689 4.55648 4.57487 4.59917 4.62731 4.70002 4.74775 4.88920 4.90136 5.25946 10.73644 0.6531 -0.0246 1.0455 1.2330 |XX|YY|ZZ|XY|XZ|YZ| -64.9309 -62.8614 -75.3804 2.3996 3.0114 -0.5511 |XX|YY|ZZ|XY|XZ|YZ| 2.7933 4.8628 -7.6562 2.3996 3.0114 -0.5511 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -3.1122 16.3758 1.6134 9.1226 -3.8724 -4.2585 -4.7964 3.2519 18.7100 -3.1629 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1427.1622 -1121.2221 -110.3679 -3.6760 18.1844 16.1310 18.8675 1.2148 2.6502 -409.1049 -269.3100 -232.6302 -16.9667 11.5175 -8.7769 0 |0.56163605|0.02129344|0.65700816|-0.00217180|0.00431638|0.60838993|-0.23986956|0.01751184|-0.00185394|0.73999855|0.02321265|-0.11063242|0.00060173|-0.01814473|0.75583352|-0.00370563|0.00046704|-0.08034811|0.01257341|0.01316201|0.18051945|-0.01690871|0.03565654|0.00081485|-0.18590704|0.01555847|-0.00268044|0.80874417|0.00789595|-0.00081492|-0.00028796|0.12678840|-0.32571258|-0.00578088|0.02531780|0.79951107|0.00012850|0.00106829|0.00254381|-0.00096074|-0.01115609|-0.06746804|0.01734946|0.02642321|0.15937194|0.00405456|0.00056506|-0.00036367|0.00044036|0.13134358|0.00273317|-0.37275961|-0.02537230|-0.00430306|0.81043453|0.00127766|-0.00493684|-0.00027762|0.04310911|0.04115060|0.00286298|0.09928943|-0.17442706|-0.00133031|-0.03270428|0.75891796|0.00023591|-0.00025163|0.00787271|0.00162648|0.00664583|0.00399284|-0.00145130|-0.00527251|-0.06912033|-0.00295364|0.01729136|0.17801617|0.00005913|0.00116368|0.00005095|-0.00261478|-0.00228186|0.00135128|-0.01602152|0.04929578|-0.00008424|-0.14169578|0.04496687|0.01307842|0.56852610|-0.00036683|0.00017918|-0.00047182|-0.00331683|-0.00379757|-0.00226893|0.00838158|-0.01224183|0.00146080|0.08357274|-0.27757739|0.02504465|0.10815499|0.69451178|-0.00007892|-0.00013335|0.00075712|0.00081357|-0.00029034|0.00922809|-0.00140974|-0.00090344|0.00396954|0.03204426|-0.01142156|-0.06718124|-0.27110859|0.05093514|0.45047135|-0.00213493|-0.00039030|0.00004027|0.00218261|-0.03151535|-0.00068392|-0.06245156|-0.01006450|-0.00379803|-0.20315154|-0.13463786|-0.00801114|0.00548355|0.01184097|-0.00440393|0.77941099|-0.00107177|-0.00110913|0.00005963|-0.02421496|-0.11870547|-0.00458848|-0.10034655|0.08928130|-0.00291321|-0.01351707|-0.24343221|-0.00259562|-0.02191859|-0.04774886|0.00028287|-0.01942839|0.78063848|-0.00001230|-0.00013033|-0.00129274|0.00038069|-0.00269775|-0.00038724|-0.00480653|0.00128395|0.00168430|-0.00710618|-0.01059666|-0.08243551|0.00027299|0.00000622|0.00482494|0.04455984|0.00660614|0.19438140|0.00177899|0.00115979|0.00005567|-0.00779388|0.00578081|0.00033408|0.01312725|-0.00389308|-0.00110346|-0.06256226|-0.00406787|-0.00272345|0.00418385|-0.00168244|0.00388098|-0.31060112|0.03632506|0.00952416|0.65898953|-0.00037611|0.00003991|-0.00009470|0.00435068|0.00828866|0.00047981|0.00163193|-0.01264727|0.00061177|-0.03851016|0.01025930|0.00044250|-0.00836619|0.00022820|0.00049404|0.03631117|-0.15247919|-0.00228831|0.07905574|0.85813969|-0.00054779|-0.00036216|-0.00041958|0.00281665|-0.00111795|-0.00132320|-0.00442140|-0.00125222|0.00644787|0.00248084|-0.00028730|0.00928473|-0.00377801|0.00180134|-0.00332155|-0.05386819|0.01319587|-0.05765409|0.20703880|-0.07519477|0.25792078|0.00057532|-0.00329875|-0.00060905|-0.04361888|-0.08965485|-0.00467899|-0.06612199|0.05102059|-0.00028960|0.09474997|0.01712271|0.00597301|-0.00673958|-0.00453736|-0.00046227|-0.18192578|-0.00100925|-0.00408570|-0.01747948|0.05432073|-0.00031286|0.72248185|-0.00237056|-0.00607879|0.00027123|-0.00946326|0.07389735|0.00159890|0.04600961|-0.04437757|0.00141272|-0.05916953|-0.05918806|-0.00588324|-0.00436158|0.00248400|0.00041264|0.09214318|-0.31623583|0.00424283|0.02227604|-0.00793122|-0.00380986|-0.01067654|0.75597163|0.00001723|-0.00069614|0.00677468|-0.00346551|-0.00125254|0.00718016|-0.00059863|0.00132700|-0.00163856|0.00093521|-0.00300949|0.00370368|-0.00163038|-0.00012946|0.00589509|-0.00113140|-0.00703591|-0.06933005|-0.00087419|0.00147159|0.00715288|0.01401705|0.03406202|0.17833974|-0.00040890|-0.00154919|-0.00012365|-0.00569396|0.00401374|-0.00073000|-0.00055904|0.00140143|0.00018438|-0.00003015|0.00360676|-0.00068298|0.00074521|0.00104206|-0.00001246|0.02138586|-0.00076112|-0.00237221|-0.00454593|-0.00077633|0.00086285|-0.16307964|-0.06366444|-0.00074835|0.73165469|0.00022030|0.00101994|-0.00018760|0.00362060|0.00168990|-0.00029706|0.00142342|-0.00078646|0.00007984|0.00392677|-0.00325083|0.00095314|-0.00143571|-0.00027233|0.00004555|-0.01620844|-0.03252601|-0.00681264|-0.00588983|-0.00007450|0.00213125|-0.07084154|-0.20844880|-0.02141242|0.14534128|0.55321220|0.00002955|0.00013727|0.00017647|-0.00025459|-0.00163940|0.00659682|-0.00016867|0.00123719|-0.00091314|0.00062270|-0.00028418|0.00796478|0.00010825|-0.00017304|-0.00005792|-0.00159334|-0.00183448|0.00309115|0.00045703|0.00149166|-0.00331566|-0.00422202|-0.02328818|-0.08693126|-0.33003070|0.13622280|0.54696400|0.00000033|-0.00026949|0.00004530|-0.00040679|-0.00104395|-0.00045097|-0.00045591|0.00029824|0.00002382|0.00007885|0.00011218|-0.00110137|0.00035037|-0.00018774|0.00002556|-0.00652409|0.00557463|0.00160229|0.00386128|0.00215059|0.00026074|-0.01909330|-0.01571394|0.01063769|-0.44528550|-0.09338590|0.25831903|0.70383305|0.00000113|-0.00049254|0.00002365|-0.00077363|0.00111812|-0.00069352|-0.00042959|-0.00067474|0.00014214|-0.00020608|0.00053052|-0.00064547|-0.00015351|-0.00013311|0.00007646|-0.00166243|0.00164385|0.00132369|0.00212161|-0.00347120|-0.00033135|-0.02864543|0.00071876|0.01658368|-0.10129668|-0.13798147|0.03092861|0.20848385|0.59074993|-0.00006878|-0.00017826|-0.00007974|-0.00031076|-0.00004516|-0.00028361|-0.00054617|0.00009933|-0.00008078|0.00110277|0.00036641|-0.00038745|0.00006249|-0.00019654|0.00006899|-0.00301122|-0.00082012|-0.00043554|0.00177089|0.00050596|-0.00113250|-0.00232744|0.00118024|0.01137814|0.25757036|0.02802991|-0.26428531|-0.33327974|0.16866645|0.56189942|-0.02370647|-0.02772456|-0.00090634|-0.24331491|-0.02558169|-0.00183705|0.10489840|-0.07366646|0.00157417|-0.11043748|-0.04612622|-0.00593860|0.00024654|0.00298343|0.00051212|0.01038733|0.14089157|0.00071832|0.00037630|-0.01153787|-0.00054395|-0.30519515|-0.03615474|-0.00815861|-0.03226667|-0.01054727|0.00064154|0.00408298|0.00060063|-0.00247987|0.76087156|-0.00451670|0.00993469|-0.00135384|-0.13737012|-0.24414783|-0.00513630|0.01439594|-0.07603743|-0.00069296|-0.04607826|-0.01685752|-0.00235111|-0.00168820|0.00445746|-0.00029933|0.05567964|0.04141461|0.00323429|-0.00406035|-0.01028024|0.00116125|0.06533646|-0.16195988|-0.00366325|-0.03026089|0.01355450|0.00468636|-0.00286098|-0.00908701|-0.00143746|0.00795370|0.78216773|-0.00068343|-0.00075166|0.00337700|-0.00408445|-0.00029459|-0.08113520|0.00276497|-0.00559357|0.00274127|-0.00508408|-0.00207109|-0.00066928|-0.00011500|0.00118135|-0.00174014|0.00094484|0.00898239|-0.00266710|-0.00034003|-0.00168001|0.00726219|-0.00947713|-0.01035306|-0.07711199|0.00016398|0.00379162|0.00439806|-0.00143393|-0.00079633|0.00059522|0.01396710|-0.00370709|0.19387360|-0.00003502|-0.00254782|-0.00020800|0.01877967|-0.02846290|-0.00154577|-0.01071587|-0.00056114|-0.00135944|0.00636766|0.00281594|0.00034640|-0.00054773|0.00136350|-0.00020420|-0.00908870|-0.00959837|-0.00037367|0.00110152|0.00289725|-0.00065853|-0.02135047|0.05240218|0.00131252|-0.00121473|0.00392212|-0.00081122|-0.00018102|0.00066535|0.00019806|-0.16372742|0.06064028|0.01542374|0.86147969|0.00571530|0.00010667|0.00045321|0.00450369|-0.05503858|-0.00056032|-0.00197278|0.00622655|0.00027664|0.00044174|-0.00034797|0.00012061|0.00500423|-0.00588469|0.00087402|-0.00384539|-0.00114667|0.00034572|-0.00250405|0.00160867|0.00092003|0.02080917|-0.00845269|-0.00026712|-0.00560151|-0.00414750|-0.00247363|0.00118329|0.00269223|-0.00008854|0.05044325|-0.29348162|-0.01976874|0.03552861|0.66374243|0.00184590|0.00068981|-0.00542718|-0.00467407|-0.00656393|0.00853225|0.00090171|0.00364416|0.00732315|0.00115646|0.00016445|-0.00142974|0.00152355|-0.00220385|0.00011111|-0.00219586|-0.00172535|0.00566051|-0.00094991|0.00081766|0.00052564|0.00347422|0.00211747|0.00758865|-0.00158829|-0.00239026|-0.00572977|0.00063531|0.00173689|0.00061641|-0.00356286|0.03842978|-0.05429489|-0.01095310|-0.21530856|0.23874223|-0.07822825|0.03721276|-0.06317308|-0.01149232|0.02098434|-0.02961887|-0.00248407|-0.00232256|-0.00113424|-0.00197117|-0.00010928|0.00121562|-0.00011083|-0.00010330|0.00028905|0.00138422|0.00064394|-0.00019974|-0.00161438|0.00028628|0.00047514|0.00027154|0.00060870|0.00113038|0.00009475|0.00002241|0.00003904|0.00002099|-0.00006330|0.00002921|-0.00020192|0.00341508|0.00026366|0.00136296|-0.00190204|-0.00018579|0.08435297|0.03530769|-0.12727732|0.11247601|0.00421213|-0.00243549|0.00203925|0.00129596|0.00031107|0.00048689|0.00030927|0.00004626|-0.00057741|0.00016732|-0.00010019|-0.00005879|-0.00027960|0.00010239|-0.00002307|0.00028613|-0.00002219|-0.00004462|0.00043151|-0.00003633|0.00023526|0.00000420|-0.00008702|-0.00001116|0.00003228|0.00006598|0.00000774|-0.00123648|-0.00192788|-0.00061744|-0.00019379|0.00133567|0.00026490|-0.04261749|0.13414835|-0.06108135|0.11279259|-0.24238395|-0.00122957|-0.00200646|0.00541236|0.00063021|-0.00090613|-0.00032634|-0.00057041|-0.00034761|-0.00032072|0.00001963|-0.00002667|0.00007446|0.00050128|0.00031446|-0.00001524|-0.00047296|0.00004067|0.00018534|0.00010778|-0.00027751|-0.00025111|-0.00001994|0.00004503|0.00003390|-0.00000243|-0.00006227|0.00001887|-0.00061418|0.00255459|0.00081049|0.00057250|-0.00089327|-0.00016082|0.06836180|-0.12633674|0.26118152|-0.08255346|0.04191929|0.06812856|-0.01277468|0.02114295|0.02901401|-0.00309087|-0.00227496|0.00081341|-0.00165830|-0.00000283|-0.00138742|-0.00018855|0.00018315|-0.00027152|0.00133569|0.00061431|0.00043001|-0.00154294|0.00029358|0.00043177|0.00052971|0.00049352|-0.00122697|0.00009549|0.00011032|0.00008188|-0.00001131|-0.00006387|0.00002373|-0.00024819|0.00370156|0.00011982|0.00163330|-0.00188821|-0.00061106|0.00334861|-0.00645741|-0.00753649|0.08923681|0.04104662|-0.13296132|-0.11591554|0.00348793|-0.00205461|-0.00214378|0.00149393|-0.00007351|-0.00035959|-0.00006155|-0.00007786|0.00051303|0.00021545|-0.00015535|0.00010362|-0.00008396|0.00034373|0.00003323|0.00011921|-0.00004694|-0.00004450|0.00062335|-0.00009913|-0.00000656|-0.00001826|-0.00010234|-0.00002069|0.00005418|0.00003961|0.00001729|-0.00153489|-0.00112548|0.00041782|0.00072655|0.00090230|0.00045941|-0.00689719|0.01196737|0.01659318|-0.04849110|0.13926036|0.06717458|-0.11550400|-0.23931792|0.00025099|0.00280151|0.00615324|-0.00056606|0.00068897|-0.00019734|0.00021941|0.00025422|-0.00030375|-0.00000129|0.00001213|0.00005532|-0.00030795|-0.00008919|-0.00005211|0.00027768|-0.00003428|-0.00004415|0.00005240|0.00022591|-0.00016136|0.00001947|-0.00005815|-0.00003929|0.00001821|0.00004091|-0.00000193|0.00030887|-0.00212335|0.00091462|-0.00008126|0.00072020|0.00094435|0.00835530|-0.01659313|-0.02570782|-0.07373598|0.12838597|0.25727617|-0.12458739|-0.11947351|-0.00037520|-0.01721880|-0.03428231|-0.00002311|0.00269509|-0.00293737|-0.00005863|-0.00096620|-0.00033783|-0.00010918|0.00015968|0.00013684|0.00002151|0.00080758|0.00053120|0.00004069|-0.00046492|0.00024202|0.00014627|0.00008165|-0.00210464|-0.00023036|-0.00055004|0.00036721|0.00005905|-0.00006723|-0.00015660|-0.00006114|-0.00746149|0.00355964|-0.00015135|0.00012185|0.00072377|-0.00017299|0.00564465|0.00972880|0.00164227|0.00622514|0.01059182|-0.00177007|0.13552890|-0.12495146|-0.28303326|-0.00123673|0.00485789|0.00719438|-0.00006873|0.00204856|-0.00018241|0.00001760|-0.00030635|0.00032080|-0.00004760|-0.00015167|0.00016566|-0.00000654|0.00037020|0.00017516|0.00001121|-0.00025535|0.00011383|0.00006438|0.00023687|0.00030029|0.00005282|0.00003246|0.00002578|-0.00000291|-0.00000779|0.00002453|-0.00002463|0.00179754|-0.00101481|-0.00000905|-0.00022957|0.00001901|0.00029577|-0.00783185|-0.01573683|-0.00035916|-0.00811374|-0.01586625|0.00059939|0.13193738|0.30614571|-0.00025127|-0.00126810|-0.05794594|-0.00050116|-0.00058558|-0.00099790|0.00008403|-0.00003198|0.00010377|-0.00001234|-0.00001420|-0.00013644|-0.00003789|0.00002263|-0.00011227|0.00002304|0.00002093|0.00004466|-0.00000993|-0.00001001|-0.00000165|-0.00003308|-0.00007055|0.00024989|-0.00000774|0.00001405|-0.00011522|0.00001022|0.00000395|0.00000086|-0.00016799|0.00028229|0.00081012|0.00005683|-0.00010072|0.00066019|0.01609615|0.02866685|0.00172831|-0.01600234|-0.02774813|0.00191893|0.00072341|0.00107234|0.05414095|0.00080644|0.00120901|0.00023363|0.01093498|0.00917064|0.00083220|-0.19255720|-0.14423352|-0.01038242|-0.01549726|-0.03159376|-0.00161426|0.00280663|-0.00095575|0.00046459|-0.00595877|0.00297312|-0.00020473|-0.00100438|-0.00175916|-0.00017594|-0.00069190|0.00106855|0.00005206|0.00011410|0.00005798|0.00003853|-0.00001964|-0.00004740|-0.00000745|0.00009063|0.00362862|-0.00003346|0.00065439|0.00027438|-0.00029381|0.00015064|0.00004305|0.00004355|0.00012570|0.00010754|-0.00005322|-0.00007376|0.00074123|0.00003693|0.20146527|-0.00231169|0.00048381|0.00023821|-0.02441564|-0.01937035|-0.00165927|-0.14400540|-0.24766677|-0.01206532|0.00503435|0.00558286|0.00007844|0.00045505|0.00225539|0.00021186|0.00237546|0.00117943|-0.00021714|-0.00014694|0.00045683|0.00024739|0.00099155|-0.00024963|0.00000944|0.00003125|0.00017650|0.00005163|-0.00008419|-0.00007069|-0.00003093|0.00407593|-0.00481529|-0.00031860|-0.00146009|-0.00132123|0.00014197|0.00027978|0.00025542|-0.00006769|0.00020850|0.00036459|0.00004352|0.00159812|0.00059125|-0.00002052|0.15716055|0.26181472|-0.00005428|0.00010141|-0.00485559|-0.00080866|0.00028040|0.00445640|-0.00866312|-0.01291859|-0.04527242|-0.00173207|0.00043094|0.00612043|-0.00063083|-0.00013382|-0.00554633|0.00014978|0.00005417|0.00788416|-0.00016662|-0.00013914|-0.00041160|0.00044952|-0.00017317|-0.00104182|-0.00009683|-0.00007549|-0.00029113|0.00014707|-0.00006176|0.00005950|-0.00070655|-0.00059006|0.00710076|-0.00005984|-0.00018308|0.00003468|-0.00064626|0.00060529|0.00005530|0.00063363|-0.00052144|0.00009937|0.00011065|0.00004191|0.00040703|0.01131682|0.01333938|0.03081490|-0.00000854|-0.00008274|0.00003088|0.00040345|0.00070492|-0.00004476|0.00220680|0.00157789|0.00048850|0.01357691|0.01804173|-0.00621618|-0.28883248|-0.22804746|0.07370563|-0.00273650|0.00438572|-0.00002658|-0.00026509|-0.00140524|-0.00098155|0.00071065|-0.00036912|0.00055925|-0.00003610|0.00015585|0.00012515|0.00001176|-0.00007775|0.00001281|-0.00049454|-0.00042445|-0.00022848|-0.00013077|0.00038892|0.00019762|0.00006796|-0.00004033|0.00002370|0.00006282|-0.00004036|-0.00002195|-0.00007076|0.00000021|-0.00000047|-0.00076747|0.00000678|-0.00022711|0.29069315|0.00000591|0.00012936|0.00000341|-0.00014902|-0.00113331|-0.00016924|-0.00282907|0.00385458|-0.00020053|-0.03374974|-0.02739224|0.00332424|-0.19946039|-0.26361548|0.02887278|0.00496131|-0.00696093|0.00066486|0.00120580|0.00100102|0.00048961|-0.00229932|-0.00006919|-0.00041971|0.00028915|-0.00037716|-0.00007878|0.00000210|0.00001989|-0.00004616|0.00078245|0.00067934|0.00010960|0.00010822|0.00000074|-0.00003196|-0.00004258|0.00003808|-0.00002034|-0.00004052|0.00003630|0.00001522|0.00007913|-0.00001041|0.00000150|0.00183762|0.00045194|0.00035533|0.22081550|0.28439452|-0.00004683|-0.00015400|-0.00009119|0.00066983|0.00042044|-0.00048528|0.00060971|-0.00144436|0.00005031|-0.00232864|0.00396076|-0.00302067|0.03664190|-0.00023943|-0.04100618|-0.00089496|-0.00078481|0.00113521|-0.00034528|-0.00129836|-0.00037883|-0.00036777|-0.00086775|0.00071083|0.00020773|-0.00002944|-0.00009970|-0.00003049|-0.00006248|-0.00000102|-0.00038434|-0.00007307|0.00002443|-0.00001574|0.00015837|0.00006114|0.00005576|0.00001478|-0.00000149|0.00011223|-0.00007690|-0.00002685|-0.00000423|0.00001912|0.00005678|-0.00030506|0.00015314|0.00055788|-0.06438244|-0.03068392|0.04556651|0.00001061|0.00029054|-0.00008209|-0.00211646|-0.00149464|-0.00137676|0.00072164|0.00365780|0.00078096|-0.01341505|0.01170331|0.01139084|-0.12717900|0.01984542|0.16700027|0.00276041|-0.00464015|-0.00053264|-0.00075674|0.00274747|0.00200150|-0.00044210|0.00165388|-0.00035615|-0.00000416|0.00012053|-0.00011882|-0.00012223|0.00005177|-0.00009214|0.00131077|0.00111344|0.00030064|0.00022480|-0.00172113|-0.00056043|-0.00014315|0.00002130|-0.00001981|-0.00006724|-0.00002008|-0.00000523|-0.00000939|-0.00000116|0.00002523|-0.00008960|0.00003459|0.00097510|-0.01529723|0.00908017|0.02956892|0.15490030|-0.00002350|-0.00012848|0.00022430|0.00009105|-0.00118214|0.00151520|-0.00096370|-0.00301849|-0.00115058|0.02305012|-0.00911930|-0.03564110|0.03203136|-0.09095354|-0.06881521|0.00365008|-0.00154827|-0.00040286|-0.00137401|0.00186643|0.00060542|0.00008104|0.00052272|0.00119846|0.00001126|0.00006226|-0.00014816|-0.00007823|0.00002554|-0.00005031|0.00066887|0.00101986|-0.00021115|0.00012112|-0.00110780|-0.00035776|0.00006959|-0.00003688|-0.00000149|-0.00007169|-0.00001685|0.00001702|-0.00000541|0.00002068|-0.00000546|0.00014969|0.00030724|-0.00059695|-0.01544735|0.00923112|0.03096591|-0.04102757|0.09457750|-0.00002196|0.00019140|0.00007541|-0.00136982|-0.00109869|-0.00026613|-0.00104085|0.00271608|-0.00008081|-0.00959486|0.00312551|0.00565655|0.22149252|-0.07594369|-0.35518981|0.00390828|-0.00162894|0.00125547|-0.00199015|0.00071286|0.00102919|-0.00004044|0.00055758|-0.00018538|-0.00002401|0.00005755|-0.00004597|-0.00009951|0.00005213|-0.00001916|0.00060388|0.00084828|0.00012324|0.00016139|-0.00103935|-0.00040526|-0.00006459|0.00001230|-0.00001562|-0.00007654|-0.00000646|-0.00000431|0.00000183|0.00000056|0.00000623|-0.00004655|-0.00000451|-0.00004276|-0.00401882|-0.00176335|-0.00380328|-0.20692582|0.07381995|0.35420935|-0.00003615|-0.00002816|-0.00000831|-0.00028332|-0.00105815|-0.00022511|-0.00034896|0.00090846|0.00068194|-0.00140049|0.00237479|-0.00107814|0.00129073|0.00028706|-0.00050635|-0.00765190|0.04447280|-0.02085914|-0.08215085|0.03913199|-0.04637311|-0.00755758|-0.00106435|-0.00074589|-0.00051718|-0.00098152|-0.00016392|0.00068448|-0.00048464|0.00037681|0.00092067|0.00256146|0.00117243|-0.00055038|-0.00065441|-0.00022320|0.00001565|-0.00002151|0.00001971|-0.00000555|-0.00002347|-0.00000875|-0.00003922|0.00000201|-0.00000036|0.00004630|-0.00004107|-0.00007079|0.00064275|-0.00034083|0.00124291|-0.00015998|-0.00065656|-0.00068489|0.08993133|0.00019438|0.00008972|-0.00001047|-0.00110387|-0.00063460|-0.00005002|0.00068492|-0.00021644|-0.00025352|-0.00424283|0.00036655|-0.00142390|0.00042504|-0.00058184|-0.00060441|0.01197589|-0.00821922|0.00353534|0.04955117|-0.38121425|0.16986674|-0.00152351|0.00305191|0.00132856|-0.00038199|-0.00075417|0.00043799|0.00072684|-0.00028656|-0.00007545|0.00136051|-0.00007300|0.00033306|0.00010937|-0.00046857|-0.00026050|-0.00017355|0.00001646|-0.00004592|-0.00013939|0.00001088|0.00002506|-0.00006491|-0.00002989|0.00000165|-0.00020915|0.00000444|0.00004667|0.00012112|-0.00034203|0.00043707|-0.00162087|-0.00061581|-0.00100358|-0.06395550|0.40889437|0.00021267|0.00014481|0.00006095|-0.00135360|-0.00025124|-0.00016808|0.00123091|0.00038913|-0.00084407|-0.00369248|0.00247911|0.00120178|0.00319743|-0.00048262|-0.00125692|0.01175789|-0.00706177|-0.00221361|-0.06926212|0.21592653|-0.12830637|-0.00000236|0.00088508|0.00027139|0.00014628|-0.00056754|0.00012949|0.00059876|0.00014862|-0.00020072|0.00098310|-0.00053763|0.00127785|0.00030889|-0.00066031|-0.00024908|-0.00019795|0.00000969|-0.00005877|-0.00019191|0.00000735|0.00003291|-0.00007098|-0.00002889|0.00000651|-0.00006789|-0.00009284|0.00009620|0.00105921|-0.00051819|0.00053456|-0.00277359|-0.00171281|-0.00233365|0.05082574|-0.18859549|0.12348596|-0.00007714|0.00003826|-0.00000525|0.00045798|-0.00010759|-0.00014107|-0.00103911|-0.00193704|0.00035469|-0.00539933|0.00515586|-0.00116766|0.00101526|0.00122983|-0.00025440|-0.02758224|-0.03676149|-0.01640260|-0.19376757|-0.16074283|-0.10379960|0.00171045|-0.00205872|0.00042492|0.00036217|0.00177168|0.00035218|0.00013009|-0.00032336|-0.00043513|-0.00044481|-0.00040096|0.00053773|0.00032823|-0.00001207|0.00005078|0.00003844|-0.00001215|0.00001681|0.00002352|0.00000042|-0.00000072|0.00005013|0.00002841|0.00000092|-0.00055825|0.00013924|0.00010888|0.00029720|-0.00016837|0.00008852|-0.00037094|-0.00041423|-0.00030942|0.00711943|0.00819711|0.00713322|0.21720732|-0.00013520|-0.00017404|-0.00000111|0.00036251|-0.00123524|-0.00001466|-0.00151830|0.00118817|-0.00028507|0.00602019|-0.00033952|-0.00104142|-0.00175028|-0.00099433|0.00009224|0.00143674|0.01462291|0.00504787|-0.17554893|-0.31236612|-0.10869442|0.00079023|-0.00222007|0.00094494|0.00480297|0.00031796|-0.00076138|-0.00267433|-0.00197784|0.00099043|0.00082629|0.00037031|-0.00022641|-0.00026367|0.00012277|0.00001898|0.00013713|-0.00002203|0.00004878|0.00013424|0.00001820|-0.00002189|0.00000847|0.00000134|-0.00000032|0.00023019|0.00003540|0.00015895|-0.00027682|0.00016500|-0.00032275|0.00021197|0.00008021|0.00036901|-0.02046325|-0.01898306|-0.01960940|0.18702163|0.32250733|0.00019611|0.00017747|-0.00003136|-0.00069000|0.00139539|-0.00000351|0.00229835|-0.00027229|0.00129128|-0.00257623|-0.00107410|0.00140793|0.00118769|0.00017465|0.00029170|0.01471745|0.00130611|-0.00401982|-0.14358219|-0.14091689|-0.09467707|-0.00088999|0.00109449|0.00057703|-0.00100610|-0.00145730|-0.00035422|0.00080794|0.00115541|0.00096962|-0.00085883|-0.00050506|-0.00022762|0.00028653|-0.00017147|-0.00012929|-0.00018641|0.00004953|-0.00006438|-0.00016531|-0.00003305|0.00002967|-0.00004511|-0.00001685|0.00000520|0.00007385|-0.00003113|-0.00019087|0.00010342|0.00004361|0.00026597|0.00016561|0.00036312|-0.00034799|0.01701232|0.01623456|0.00814160|0.11298810|0.12231877|0.08928741|0.00003106|0.00001702|-0.00005394|0.00049002|0.00032692|0.00042289|-0.00029876|-0.00044292|-0.00007894|0.00075732|-0.00020460|0.00096126|-0.00032273|-0.00007541|-0.00000381|-0.00345301|-0.00227116|-0.00065146|0.00049603|0.00020550|-0.00066668|0.01125903|-0.01370227|-0.01284682|-0.08615289|0.04290315|0.05991493|-0.00139198|0.02088776|0.02477966|0.00005010|-0.00118637|-0.00023236|-0.00001239|0.00145140|-0.00051611|-0.00002975|0.00001111|-0.00002317|-0.00003195|-0.00000500|0.00002365|0.00002831|0.00003408|-0.00000153|-0.00003081|0.00001483|-0.00002663|0.00000460|-0.00006759|-0.00005638|0.00004203|0.00002444|0.00003592|-0.00000587|0.00005760|0.00017433|0.00014399|-0.00001863|0.00024751|0.08229833|0.00006068|-0.00006090|-0.00003643|0.00015153|-0.00019438|0.00041970|-0.00017988|-0.00037191|-0.00011828|0.00024650|-0.00044758|0.00106234|-0.00031241|-0.00030594|0.00015863|-0.00495421|0.00005818|-0.00189960|0.00130091|-0.00008921|-0.00043692|0.00382773|-0.01947562|-0.01860672|0.04935692|-0.19151196|-0.14734611|-0.00566249|0.00960196|0.00585191|0.00264102|-0.00296732|-0.00015034|0.00078643|0.00187724|0.00145248|-0.00004827|0.00002729|-0.00002223|-0.00006407|0.00003610|0.00003032|-0.00001685|0.00000819|-0.00001744|-0.00006157|-0.00004259|0.00001892|-0.00001263|-0.00008182|-0.00010879|0.00002171|0.00004792|0.00002410|0.00007670|0.00012943|0.00004581|-0.00015214|-0.00028592|-0.00005764|-0.04515812|0.20026254|-0.00001352|0.00001437|-0.00000075|0.00002378|0.00071550|-0.00025416|0.00016531|-0.00027581|-0.00001202|0.00012203|-0.00015178|-0.00006232|-0.00016736|0.00006216|0.00000642|-0.00045245|-0.00025548|-0.00049867|-0.00042946|-0.00002802|0.00012881|0.00332497|-0.00026241|0.00418650|0.05897011|-0.14441232|-0.20849999|0.00879270|-0.01613742|-0.01057662|0.00042458|-0.00180963|0.00083615|0.00031377|0.00126144|0.00059651|-0.00003877|-0.00000960|-0.00003129|-0.00002341|-0.00001894|0.00002080|-0.00000801|0.00002776|-0.00000587|-0.00001256|0.00001788|0.00001309|0.00000474|-0.00001058|-0.00000057|0.00004488|0.00003783|0.00002192|-0.00004874|-0.00002337|0.00007607|0.00014158|0.00024031|-0.00016485|-0.07429117|0.15987076|0.21356865|-0.00001686|-0.00004438|0.00001471|-0.00009470|0.00035133|0.00015518|0.00018678|-0.00011212|0.00002435|-0.00031774|-0.00013732|0.00011944|-0.00002579|0.00004755|-0.00001280|0.00057611|0.00019269|0.00038673|0.00008521|-0.00055468|-0.00018256|-0.00097273|0.00371914|-0.00449603|-0.00238330|0.02019939|0.02403368|-0.08957629|0.04458710|0.07312577|-0.00091283|-0.00028629|0.00011724|0.00023936|-0.00046978|-0.00033161|-0.00000771|0.00000397|-0.00000523|0.00001677|-0.00000608|-0.00000677|-0.00001598|0.00000367|-0.00000556|0.00000968|0.00000158|-0.00002644|-0.00000031|0.00000718|0.00001025|0.00003040|-0.00001511|0.00002736|-0.00004942|-0.00006753|-0.00004429|0.00029527|0.00037476|-0.00029562|0.00024827|-0.00520299|0.00842562|0.08300280|-0.00001980|0.00003949|-0.00000916|0.00018640|-0.00032440|-0.00011444|-0.00018811|0.00011149|0.00000542|0.00035202|0.00002050|-0.00030579|0.00001969|0.00002369|-0.00000071|-0.00136983|-0.00028200|0.00018900|0.00058814|-0.00040637|0.00050675|0.00252026|-0.00190408|0.00362348|-0.00320140|0.01089366|0.00601116|0.04936688|-0.18010812|-0.14940072|0.00050418|0.00094584|-0.00016787|-0.00043491|0.00003594|0.00003969|0.00003401|-0.00001189|0.00001910|0.00002119|-0.00000164|-0.00000665|0.00002288|-0.00000426|0.00000534|0.00001207|0.00000494|0.00002337|0.00001530|-0.00001103|0.00001425|-0.00003606|-0.00003492|-0.00001413|-0.00005099|-0.00011807|0.00006415|-0.00015906|-0.00059773|0.00068502|-0.00529823|0.00400857|-0.00336020|-0.05148888|0.17884583|0.00002821|-0.00000427|-0.00000239|-0.00024321|0.00034972|0.00010135|0.00028048|-0.00010948|0.00000654|-0.00069720|0.00001053|0.00015727|-0.00009611|0.00002703|-0.00002947|0.00328304|0.00052708|-0.00006762|-0.00098468|-0.00117586|0.00118049|-0.00432912|0.00342794|-0.00324269|0.00495281|-0.01517328|-0.00930148|0.07604347|-0.14429754|-0.22850973|-0.00026510|-0.00101762|0.00010854|0.00049271|0.00010341|0.00018931|-0.00004433|0.00000584|-0.00002179|-0.00003875|-0.00000198|0.00001467|-0.00001626|0.00001104|-0.00000442|-0.00002114|0.00000485|-0.00001157|-0.00003393|0.00003475|-0.00002498|0.00007788|0.00005104|0.00005082|-0.00045025|-0.00000551|0.00015043|0.00018921|0.00055747|-0.00192159|0.00770176|-0.00293146|0.00559890|-0.08757480|0.16150253|0.23508716|0.00004147|-0.00004713|-0.00000036|0.00021025|-0.00002411|-0.00051568|-0.00028709|-0.00024481|0.00007153|0.00027687|0.00012405|-0.00041328|-0.00005865|-0.00010830|0.00003365|-0.00230249|-0.00025190|-0.00001469|0.00054779|0.00047577|-0.00036333|0.00163101|-0.00339355|0.00818301|-0.01060543|-0.02677562|-0.00585847|-0.14966563|-0.14209010|-0.01721345|0.00092180|-0.00102607|0.00007251|-0.00045543|0.00105397|0.00047201|-0.00001856|0.00002219|-0.00001169|-0.00001734|0.00001945|0.00000699|-0.00000705|-0.00000833|0.00000669|-0.00002628|-0.00003213|0.00001549|-0.00001770|-0.00001442|-0.00002366|0.00000211|0.00000988|0.00000589|0.00014151|0.00003012|-0.00003491|0.00008849|0.00006645|0.00041013|-0.00220504|0.00309601|-0.00430863|0.00960994|0.00854685|0.00185369|0.15233104|0.00001012|-0.00012087|-0.00000884|-0.00045491|0.00026204|0.00017825|0.00010598|0.00007561|-0.00004084|-0.00018454|0.00011427|0.00026026|0.00008021|-0.00012344|0.00002506|0.00125952|0.00074639|-0.00025272|0.00021187|-0.00067171|0.00045430|-0.00412036|0.00611314|-0.00359127|-0.00220970|-0.00084049|-0.00372148|-0.14599637|-0.27342993|-0.05290535|-0.00059937|-0.00132173|0.00020402|0.00015989|-0.00023959|-0.00011071|-0.00002102|0.00001262|-0.00001194|-0.00001913|0.00001248|0.00001082|-0.00005605|-0.00000879|-0.00000536|-0.00001547|-0.00002267|-0.00000311|-0.00001283|0.00001732|-0.00002252|-0.00001631|0.00001026|-0.00001256|-0.00017669|-0.00000035|0.00007877|-0.00037557|-0.00019645|-0.00051708|0.00283791|-0.00119006|0.00423851|-0.01121137|-0.01096252|-0.00205375|0.16075464|0.28180261|0.00004818|0.00017717|-0.00000510|0.00064710|-0.00040781|-0.00024774|-0.00012575|-0.00015945|0.00003635|0.00000467|0.00000179|-0.00027145|-0.00009687|0.00006664|-0.00000343|-0.00041442|-0.00080803|-0.00003233|-0.00065729|0.00032187|0.00027680|0.00687394|-0.00614213|0.00430377|0.01398800|0.01917111|0.00879147|-0.02139664|-0.05670779|-0.06913848|0.00121327|0.00175922|0.00008642|-0.00038986|0.00051761|0.00018246|-0.00000234|-0.00000408|0.00000324|-0.00000260|-0.00000223|-0.00000393|0.00007163|-0.00000184|0.00000440|-0.00000645|0.00001048|0.00001615|-0.00001418|0.00000329|-0.00000245|0.00003914|0.00004297|0.00001087|-0.00001521|0.00003557|0.00002204|0.00017192|0.00016207|-0.00015910|-0.00402227|0.00354286|-0.00356487|-0.01366717|-0.01930406|0.00074445|0.01780451|0.05781913|0.05896909|-0.00089840|-0.00048388|-0.00023471|-0.00091541|0.00372665|0.00030241|-0.00016575|-0.00036290|0.00071036|0.00046804|0.00024807|-0.00006838|-0.00078350|0.00062906|-0.00007425|0.00037276|-0.00046805|-0.00021766|0.00021886|-0.00030332|0.00005456|-0.00144249|0.00242886|-0.00014647|-0.00053816|0.00187396|-0.00152220|-0.00040841|-0.00107582|0.00091805|0.01485495|0.00613123|-0.01053813|-0.21812761|-0.14452997|0.12431453|0.00008318|-0.00027452|0.00037847|0.00030645|-0.00008753|-0.00035358|0.00015359|-0.00016021|-0.00003842|-0.00001344|0.00021802|0.00004572|-0.00004930|-0.00001243|-0.00003300|0.00026126|0.00018231|0.00013705|0.00002439|0.00007253|0.00006098|-0.00006116|0.00019443|-0.00017859|-0.00176101|0.00016614|-0.00110494|0.00008659|0.00004824|-0.00011344|-0.00016204|0.00005986|-0.00007344|0.22743819|0.00039974|0.00017557|0.00028249|0.00548715|-0.00413666|0.00096219|-0.00201753|-0.00085423|-0.00099432|0.00052617|0.00051090|0.00022871|-0.00006927|0.00024407|-0.00002268|-0.00015288|-0.00145690|-0.00104521|-0.00008214|0.00029182|0.00001471|-0.00208479|0.00232429|-0.00083165|0.00097121|0.00072298|0.00098249|-0.00005851|0.00004115|-0.00033774|-0.02660955|-0.02979084|0.02027836|-0.14102542|-0.22834251|0.14984947|-0.00003811|-0.00004148|-0.00005694|-0.00025283|-0.00002294|0.00014123|-0.00010172|0.00016223|0.00007433|0.00024630|-0.00046459|-0.00009911|-0.00001763|0.00002066|0.00000133|0.00004334|0.00001309|0.00003568|-0.00000833|0.00001699|0.00003031|0.00007786|-0.00003093|0.00004562|-0.00033232|0.00052522|-0.00013922|0.00007053|-0.00005847|0.00001177|-0.00014839|-0.00007423|-0.00001725|0.16036683|0.25455220|-0.00076236|-0.00033320|-0.00017912|0.00224507|0.00087607|0.00068290|-0.00062619|-0.00219066|0.00103488|-0.00055782|-0.00011837|0.00000475|-0.00084589|0.00091825|-0.00022584|0.00051736|0.00087452|-0.00039089|0.00034662|-0.00037831|-0.00017795|-0.00120095|0.00074636|0.00062181|-0.00017598|0.00189958|0.00220489|0.00004154|-0.00098780|-0.00073135|-0.00318656|-0.01800701|-0.00192780|0.15352451|0.19507400|-0.14628650|0.00016953|-0.00014015|0.00021880|-0.00003870|-0.00032498|-0.00028222|0.00002940|-0.00006349|0.00007349|0.00010629|-0.00016715|-0.00005585|-0.00007593|0.00002015|-0.00002784|0.00032929|0.00016737|0.00018701|0.00007754|0.00008486|0.00009977|-0.00003695|0.00008276|-0.00003731|-0.00111795|-0.00086565|-0.00146982|0.00016182|0.00009244|-0.00034490|-0.00004693|-0.00003976|0.00005925|-0.13839415|-0.16437554|0.14110494|0.00047581|-0.00209735|0.00075456|0.00021762|-0.00266488|0.00053948|-0.00040707|0.00026330|0.00036674|0.00005729|-0.00002659|-0.00003040|0.00025386|-0.00031675|0.00001206|-0.00052446|-0.00034624|-0.00004989|-0.00021709|0.00023122|0.00010437|0.00170989|0.00146357|-0.00061357|-0.00058049|0.00002883|-0.00007860|0.00015516|0.00015100|-0.00013730|-0.01060017|0.00204258|-0.00344684|-0.46615589|0.03757962|-0.10775300|-0.00053441|-0.00074363|-0.00073049|-0.00074964|-0.00121697|0.00020529|0.00003563|-0.00007304|0.00000661|0.00008402|-0.00012845|-0.00003663|0.00002875|-0.00000026|0.00001106|-0.00009107|-0.00006345|-0.00006588|-0.00006037|-0.00002347|0.00000266|0.00003259|0.00003121|-0.00002059|-0.00015290|0.00009333|0.00014495|-0.00001355|0.00000917|0.00000507|0.00002646|-0.00001032|0.00002213|-0.01894160|0.00481027|-0.01048261|0.49595162|-0.00049796|-0.00138565|0.00094157|0.00068606|0.00130103|-0.00013972|0.00115684|-0.00045624|-0.00042470|-0.00128583|-0.00042615|0.00007171|-0.00003002|-0.00006354|-0.00002853|0.00258898|0.00164427|-0.00015808|-0.00047729|-0.00059392|0.00011699|0.00057948|-0.00865720|0.00008498|-0.00118318|-0.00051462|-0.00040356|0.00003885|0.00044115|-0.00007829|0.04578971|0.00034357|0.01141876|0.02253089|-0.07869078|0.02883000|-0.00152348|-0.00059142|-0.00096603|-0.00094286|-0.00038771|0.00041825|0.00000991|0.00061806|-0.00028748|-0.00003476|0.00005905|0.00003897|0.00004077|-0.00004627|0.00002341|-0.00001928|-0.00002235|-0.00000773|0.00019417|-0.00004290|-0.00009064|-0.00003471|-0.00000632|0.00000912|-0.00000910|0.00044256|0.00040826|0.00003762|-0.00010444|0.00014577|-0.00003454|0.00003607|-0.00007710|-0.02858757|0.00567260|-0.01284426|-0.03899270|0.08143116|-0.00041659|-0.00051090|0.00235259|-0.00024747|0.00215890|0.00051232|-0.00002516|-0.00040968|-0.00065117|0.00015119|0.00003621|-0.00004470|-0.00039462|0.00055688|-0.00008301|0.00036374|-0.00008279|0.00153079|0.00020581|-0.00007828|-0.00023053|-0.00094413|-0.00110750|0.00095997|0.00055328|0.00043208|-0.00037096|-0.00021459|-0.00009886|0.00025694|0.00866390|-0.00965127|-0.00456591|-0.15633725|0.04068984|-0.05765605|-0.00098827|-0.00045815|-0.00036326|0.00151992|0.00069389|-0.00131706|0.00024992|-0.00034749|-0.00089760|0.00002652|0.00012689|0.00000411|-0.00003855|0.00000443|0.00000671|0.00014323|0.00008523|0.00011406|0.00005278|-0.00001501|0.00004378|-0.00000667|-0.00005375|0.00006159|0.00032729|0.00011978|0.00008799|0.00004672|-0.00009796|0.00009271|-0.00013101|0.00002818|-0.00007788|0.02616925|-0.00501900|0.00584491|0.12127080|-0.02700166|0.05438965| 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| 93.4574 123.6593 135.2625 171.9010 186.3407 204.6237 249.5544 293.1434 318.6825 333.8589 376.5335 392.1877 416.6552 435.1767 482.9840 487.7811 531.6204 570.4820 611.4997 672.8212 707.7649 747.7545 761.1732 793.4745 866.3226 885.5558 948.5778 964.5492 992.4758 1008.7148 1087.5419 1101.2527 1158.2902 1164.0834 1172.0719 1204.3917 1218.4193 1281.3830 1313.5236 1360.6917 1401.3285 1423.0522 1449.3469 1472.4613 1563.3336 1583.5754 1604.4958 1635.7253 1641.4186 1657.9396 1789.5761 1801.8931 1829.6422 1839.2863 1851.3518 1858.1170 3179.7910 3226.4224 3276.0835 3320.9328 3337.1457 3337.8275 3414.2383 3725.0351 3770.4464 3793.7658 3832.3379 3878.8374 3891.7372 2.8088 2.4362 2.3821 1.2062 1.7328 1.8356 1.8715 1.7347 2.6754 2.7674 3.4286 2.2003 3.8923 3.7126 1.6094 2.0087 4.0649 3.3128 3.2279 2.9072 2.8088 3.4054 2.7073 1.7301 2.2485 1.8905 1.4083 3.0938 2.1609 1.6168 1.3498 1.6872 1.3038 1.4423 1.3697 2.3052 3.4744 1.3090 1.7171 1.9453 3.9354 1.4548 1.4537 3.9375 1.3782 1.4610 2.1709 1.0557 3.5576 1.1957 2.9480 2.9467 1.1289 1.7666 1.3620 2.8613 1.0443 1.0980 1.0983 1.0752 1.0911 1.0768 1.1172 1.0537 1.0500 1.0512 1.0915 1.0968 1.0956 0.0145 0.0219 0.0257 0.0210 0.0354 0.0453 0.0687 0.0878 0.1601 0.1817 0.2864 0.1994 0.3981 0.4142 0.2212 0.2816 0.6769 0.6352 0.7112 0.7754 0.8290 1.1218 0.9242 0.6418 0.9943 0.8735 0.7466 1.6959 1.2541 0.9693 0.9406 1.2055 1.0306 1.1516 1.1087 1.9702 3.0389 1.2663 1.7455 2.1220 4.5533 1.7358 1.7991 5.0299 1.9846 2.1586 3.2928 1.6642 5.6473 1.9364 5.5626 5.6369 2.2265 3.5211 2.7504 5.8205 6.2214 6.7344 6.9449 6.9868 7.1590 7.0681 7.6730 8.6144 8.7950 8.9143 9.4446 9.7221 9.7770 6.5821 3.6497 6.5611 7.2589 8.4501 9.1855 23.8687 22.9645 2.5334 6.9848 4.9281 6.0289 5.9669 6.6365 16.6663 6.3666 10.1037 3.7190 4.4866 11.8155 25.2373 6.8440 64.3502 288.7867 54.2730 175.2952 238.6741 3.6486 14.9635 51.8479 46.7949 25.9231 10.4500 0.5200 7.2280 36.1505 12.4154 0.5657 20.5836 4.5724 21.1435 13.3335 5.7343 4.2892 5.8376 37.9856 18.8935 6.1471 111.4969 33.1728 4.4162 28.5134 41.4126 93.3203 67.5181 43.8454 60.9011 41.0498 24.2493 9.3437 38.4083 9.5993 19.2032 3.9180 21.0925 13.0774 6.6629 27.9675 15.0885 6.1609 0.8507 2.9149 2.0601 0.2812 1.4347 4.0102 2.6773 1.2084 1.8593 0.1919 1.2019 1.2541 2.7093 2.8572 6.2208 3.8902 11.7639 8.9981 2.8764 5.3067 7.8407 5.9196 2.1616 5.7478 4.2762 3.1847 3.4906 6.4837 3.1530 2.9070 1.8958 12.5784 1.6591 2.3555 14.0073 1.6583 3.1388 2.1351 11.0756 0.6866 1.2372 16.5926 49.9490 11.8167 41.4581 15.2842 22.0964 4.7791 10.2916 12.9322 17.6866 6.8813 30.9872 34.3831 89.9974 166.6066 95.4201 60.9589 32.4734 69.4190 180.9673 87.6862 154.5101 111.1833 108.7139 72.0611 36.5226 52.2830 0.6783 0.7441 0.7099 0.7043 0.6350 0.6998 0.6140 0.5614 0.4550 0.7442 0.4056 0.7019 0.7273 0.3217 0.6769 0.7454 0.3131 0.1982 0.1552 0.4043 0.7498 0.5067 0.3640 0.7463 0.4577 0.6786 0.7039 0.4406 0.2312 0.7018 0.7473 0.7389 0.6361 0.7351 0.0271 0.4778 0.6203 0.4571 0.4215 0.7153 0.4343 0.6017 0.6387 0.1317 0.6166 0.2877 0.2687 0.7472 0.2677 0.7313 0.6922 0.7427 0.6353 0.6048 0.5313 0.1519 0.0663 0.6457 0.6961 0.7347 0.3792 0.1483 0.6252 0.1707 0.1422 0.1264 0.6794 0.7200 0.6907 0.8083 0.8532 0.8303 0.8265 0.7768 0.8234 0.7608 0.7191 0.6254 0.8534 0.5771 0.8248 0.8421 0.4867 0.8073 0.8541 0.4769 0.3308 0.2687 0.5758 0.8570 0.6726 0.5337 0.8547 0.6280 0.8085 0.8262 0.6116 0.3755 0.8248 0.8553 0.8499 0.7776 0.8473 0.0527 0.6466 0.7657 0.6274 0.5931 0.8340 0.6056 0.7513 0.7795 0.2328 0.7628 0.4468 0.4236 0.8553 0.4223 0.8448 0.8181 0.8523 0.7770 0.7537 0.6939 0.2637 0.1244 0.7847 0.8209 0.8471 0.5498 0.2583 0.7694 0.2916 0.2490 0.2244 0.8091 0.8372 0.8171 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 6 6 7 6 7 6 6 6 6 7 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 14.00307 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 1643.99568 1825.17553 3398.94853 0.99986 0.01638 0.00142 -0.01638 0.99987 0.00015 -0.00142 -0.00017 1.00000 1 0.05269 0.04746 0.02548 1.09778 0.98880 0.53097 134.46 177.92 194.61 247.33 268.10 294.41 359.05 421.77 458.51 480.35 541.75 564.27 599.47 626.12 694.91 701.81 764.88 820.80 879.81 968.04 1018.32 1075.85 1095.16 1141.63 1246.44 1274.12 1364.79 1387.77 1427.95 1451.32 1564.73 1584.46 1666.52 1674.86 1686.35 1732.85 1753.03 1843.62 1889.87 1957.73 2016.20 2047.45 2085.29 2118.54 2249.29 2278.41 2308.51 2353.44 2361.64 2385.41 2574.80 2592.52 2632.45 2646.32 2663.68 2673.42 4575.01 4642.10 4713.55 4778.08 4801.41 4802.39 4912.33 5359.49 5424.83 5458.38 5513.88 5580.78 5599.34 0.228303 0.239902 0.240846 0.191811 -511.471803 -511.460204 -511.459260 -511.508296 1.644675D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1=CC(N)=C(N)C(C=C)=C1N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 31.087634 33.077692 9.158055 21.117477 6 6 6 |36.858105| |12.602137|36.858105| |7.557939|13.705883|36.858105| |5.007972|7.849478|13.839287|36.858105| |3.826043|5.090596|7.742985|13.378790|53.358707| |4.408261|6.779379|7.954570|13.611797|10.726092|36.858105| |3.332789|4.530326|5.217622|7.970694|9.573678|13.645196|53.358707| |4.978704|7.835710|6.897345|7.884283|7.006527|13.648071|10.574490|36.858105| |3.802894|5.054078|4.485895|5.018368|5.249174|7.550079|8.799313|12.814217|36.858105| |3.113372|3.928959|3.675891|4.205873|4.728261|5.996387|8.324761|7.583769|14.394840|36.858105| |7.519993|13.700562|7.997297|6.843121|6.163418|7.866261|6.968512|13.562192|7.683228|5.276915|36.858105| |6.576075|7.847282|5.178217|4.548651|4.621438|5.157931|5.328324|7.889788|6.862716|4.925674|13.562431|53.358707| |17.496769|8.774522|5.887408|4.283495|4.589709|3.928960|4.164570|4.521000|3.617930|3.043941|6.601685|8.820750|0.500000| |17.523795|8.793073|5.848899|4.272484|4.582888|3.940502|4.174969|4.550998|3.663520|2.971851|6.662582|9.016967|0.301688|0.500000| |17.581143|8.868762|7.307571|4.783204|5.264242|3.968432|4.210958|4.160427|3.238737|2.733482|5.568345|6.545621|0.302973|0.302548|0.500000| |7.054399|8.946079|17.675580|9.002666|9.679622|5.658374|5.756294|4.961374|3.577920|3.050571|5.673773|5.697413|0.154061|0.152108|0.226930|0.500000| |3.849907|4.836745|7.452412|9.431661|25.942229|5.841089|7.018117|4.303797|3.307645|2.978385|4.066957|4.270029|0.093366|0.093866|0.113086|0.224679|0.500000| |3.427342|4.421040|6.175980|9.425458|25.856009|6.922235|9.379688|4.693670|3.666567|3.451040|4.072726|4.277126|0.086918|0.083510|0.095826|0.160380|0.326082|0.500000| |3.112600|4.104670|4.952213|7.623134|11.182706|9.560078|25.938463|5.889376|4.960182|4.684453|4.347131|4.623104|0.078508|0.080102|0.082398|0.116618|0.162332|0.217191|0.500000| |3.064235|4.035298|4.341080|5.888641|7.083849|9.446517|26.003040|7.328985|7.420473|7.435953|4.784737|5.266985|0.078916|0.080264|0.078125|0.099570|0.114289|0.141033|0.320499|0.500000| |3.700609|4.655417|3.995198|4.238850|4.560098|5.734543|6.809581|8.756676|17.656796|9.220532|6.898048|9.819461|0.097380|0.103508|0.086940|0.090860|0.082154|0.087240|0.114967|0.158690|0.500000| |2.995806|3.788355|3.694776|4.360814|5.026005|6.153470|9.179730|6.808591|9.056255|17.710979|4.811988|5.843603|0.081979|0.077675|0.074334|0.085837|0.086746|0.105668|0.139852|0.215688|0.173926|0.500000| |2.726811|3.290957|3.068993|3.419471|3.987626|4.535785|6.449657|5.472662|9.107436|17.706948|4.250641|5.769038|0.074645|0.073692|0.067080|0.072713|0.071266|0.080926|0.107641|0.160026|0.221505|0.288749|0.500000| |5.050729|5.922153|4.368097|4.075539|4.269377|4.818314|5.233506|7.354309|7.655284|5.707190|9.418620|25.985375|0.145503|0.138194|0.109544|0.100025|0.079688|0.082652|0.091131|0.108227|0.222475|0.134324|0.137707|0.500000| |7.715738|7.468607|4.856398|4.057877|4.246371|4.295518|4.556229|5.833307|5.076674|3.978897|9.411199|26.028262|0.233274|0.222038|0.149199|0.114364|0.082116|0.080611|0.082724|0.090660|0.146344|0.100054|0.097923|0.324467|0.500000| 511.126460 -2584.782113 938.284264 -71.335805 -1206.707193 695.007084 -511.700109 2.001122 BCD7FFFFFFFFFFFB 41A645DDBBFFFFFC 414032CFCE8BA2E6 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF