Version2.5
2022-04-05T04:45:44Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
07-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C#CC=C1CC2C=CC=CC2C1
RHF
6-31G(d)
(6D,7F)
C#CC=C1CC2C=CC=CC2C1
C1[X(C12H12)]
66
C1
204
C#CC=C1CC2C=CC=CC2C1
C#CC=C1CC2C(C1)C=CC=C2
C#CC=C1CC2C=CC=CC2C1
InChIKey=QVVQMDAVJRQTEM-UHFFFAOYSA-N
InChI=1S/C12H12/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h1,3-7,11-12H,8-9H2
InChI=1/C12H12/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h1,3-7,11-12H,8-9H2
C#CC=C1CC2C=CC=CC2C1
C01[X(C12H12)]
66
C1
204
C#CC=C1CC2C=CC=CC2C1
CCC[C@@H]1C[C@@H]2[C@@H](C1)CCCC2
CCC[C@H]1C[C@H]2CCCC[C@@H]2C1
InChIKey=ROGJZNBTUMKNHV-VXGBXAGGSA-N
InChI=1S/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChI=1/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
4.609812216272D+02
-2.321328416269D+03
623.7054298853
-461.2897812
1-A
2464.7996
42
162
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|
-11.24968 -11.23623 -11.23081 -11.23023 -11.22935 -11.22905 -11.22859 -11.22688 -11.22637 -11.22603 -11.22550 -11.21471 -1.16984 -1.10646 -1.05037 -1.02630 -0.99133 -0.95671 -0.90375 -0.80724 -0.79959 -0.75912 -0.70323 -0.70018 -0.67759 -0.64746 -0.63960 -0.60458 -0.58561 -0.58036 -0.55369 -0.54963 -0.50546 -0.49522 -0.48478 -0.46334 -0.44016 -0.43935 -0.41627 -0.38379 -0.32004 -0.30713
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.12205 0.14324 0.22337 0.22761 0.24923 0.26994 0.27772 0.28086 0.28676 0.29927 0.30607 0.31442 0.31834 0.32735 0.33319 0.35176 0.36578 0.38774 0.40496 0.41049 0.43893 0.46406 0.47752 0.49074 0.53877 0.54684 0.58055 0.62007 0.63518 0.68723 0.69086 0.73096 0.74741 0.75950 0.77199 0.78863 0.79222 0.80095 0.80852 0.81464 0.82222 0.83951 0.86493 0.87321 0.88811 0.89183 0.90818 0.95058 0.95691 0.96168 0.97045 0.98183 0.98952 0.99988 1.04733 1.06789 1.08055 1.09860 1.11059 1.12050 1.12915 1.13755 1.14042 1.15278 1.15865 1.16908 1.18531 1.18826 1.19241 1.20543 1.22158 1.23502 1.23965 1.28903 1.29984 1.32120 1.38419 1.39775 1.43676 1.49412 1.51143 1.52935 1.56849 1.58239 1.61664 1.64524 1.69794 1.72586 1.75893 1.77785 1.79535 1.80014 1.82129 1.83314 1.84963 1.86942 1.91222 1.96389 2.01777 2.04377 2.07630 2.09570 2.10492 2.13033 2.16218 2.21311 2.22999 2.24314 2.25149 2.28061 2.29020 2.30700 2.30864 2.31947 2.33980 2.37984 2.38950 2.39917 2.42858 2.44427 2.49583 2.52307 2.54028 2.58288 2.58985 2.61785 2.64526 2.65859 2.70813 2.71314 2.73237 2.87530 2.89504 2.90144 2.92008 2.93477 2.97230 2.98924 2.99577 3.01359 3.05979 3.13787 3.14737 3.19928 3.23428 3.34535 3.36175 3.50682 3.59335 3.85268 4.53677 4.54340 4.60185 4.62559 4.66151 4.71445 4.72672 4.81200 4.87387 5.02571 5.17321 5.24351
11.67849
1.0681 0.1057 0.0232
1.0735
|XX|YY|ZZ|XY|XZ|YZ|
-70.6913 -65.1889 -74.8456 2.4922 0.0852 0.2957
|XX|YY|ZZ|XY|XZ|YZ|
-0.4493 5.0531 -4.6037 2.4922 0.0852 0.2957
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
9.2940 0.4324 0.5470 -6.0287 -22.5716 -1.0141 1.3657 0.9963 -0.9666 1.3331
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2499.9412 -542.4972 -117.6200 139.5610 9.7220 7.7335 1.1480 -0.2090 -0.1457 -479.2982 -533.2019 -121.2596 11.1192 -1.2124 1.3378
0
|0.99282035|0.83416331|0.82347355|0.02252725|0.02021506|0.06572144|-0.71946765|-0.60572118|-0.01610427|0.96945664|-0.60632784|-0.59573107|-0.01468559|0.75908226|0.81804684|-0.01611988|-0.01461022|-0.04940669|0.02092593|0.01814636|0.09943822|-0.00874689|-0.01911614|-0.00041020|-0.21301519|-0.11378385|-0.00327213|0.93390262|-0.00839539|0.00305406|-0.00009007|-0.12573028|-0.21928497|-0.00324834|-0.07236753|0.72187554|-0.00043412|-0.00046316|0.01032683|-0.00327001|-0.00270124|-0.06798031|0.01489536|0.00059219|0.14452588|0.00814842|0.00801652|0.00013478|-0.04811835|-0.01505335|-0.00110562|-0.59168186|0.12245192|-0.00915158|0.98525377|-0.00471733|-0.00735304|-0.00013692|-0.02883248|0.01503466|-0.00060405|0.11139554|-0.16276659|0.00312571|-0.10266127|0.56385734|0.00022821|-0.00001335|0.00139618|-0.00105352|0.00012487|0.00515836|-0.00930917|0.00287337|-0.07061239|0.01266799|0.00241939|0.22200585|-0.00052266|-0.00055043|0.00006802|-0.00219560|0.00160918|-0.00094139|-0.02218351|-0.02426662|-0.00201466|-0.16028532|-0.06195019|-0.00265335|0.48876480|0.00024320|0.00066442|-0.00005377|0.00520574|0.00053057|0.00148441|0.00239268|0.01073405|0.00017256|-0.05376168|-0.15402958|-0.00161407|-0.03029213|0.65989577|-0.00041006|-0.00037134|-0.00122644|0.00063462|0.00088794|0.01420488|-0.00257047|-0.00125530|0.00717634|-0.00232377|-0.00008432|-0.09020254|0.03070546|-0.02928236|0.64162845|-0.00002679|0.00027575|-0.00001376|-0.00130870|0.00021428|-0.00085420|-0.00135874|-0.00408127|-0.00008953|-0.04462752|0.00614253|0.01216591|-0.16044109|0.04728776|0.02845476|0.64307504|-0.00069931|-0.00085409|0.00009638|-0.00087849|0.00070858|-0.00139672|-0.00310524|-0.00539730|-0.00064934|-0.01252438|0.01372331|0.00794813|0.05827035|-0.13243071|-0.02231596|0.01333825|0.53823262|-0.00033554|-0.00019715|-0.00005654|-0.00035941|-0.00014776|0.00004516|-0.00133003|-0.00055999|0.00024392|-0.00047004|0.00233771|0.00313341|0.02787478|-0.02010308|-0.10638553|-0.00306137|0.01636967|0.61957187|0.00005507|0.00002302|-0.00000564|-0.00020794|0.00001461|-0.00006289|-0.00015353|-0.00064233|0.00004076|-0.00252160|0.00203763|0.00053495|-0.01961304|-0.00991351|-0.00540871|-0.23018899|-0.04792449|-0.02474885|0.73821306|0.00034848|0.00051627|-0.00003621|0.00025055|-0.00031368|0.00040811|0.00122547|0.00206917|0.00005802|0.00439647|-0.00554711|-0.00174697|0.01992055|0.01624285|0.00805768|-0.03728327|-0.12531993|-0.00852470|-0.13491373|0.88682961|0.00023113|0.00020461|0.00002464|0.00017274|-0.00022548|-0.00001607|0.00091346|0.00092493|0.00019682|0.00270629|-0.00108411|-0.00016031|0.00704135|0.00826848|0.00126138|-0.03101494|-0.01598662|-0.09137428|0.08214964|0.01386388|0.18964031|-0.00016633|-0.00022324|0.00000851|-0.00010557|0.00013763|-0.00013400|-0.00052577|-0.00092810|-0.00001234|-0.00101409|0.00206521|0.00064979|-0.00273769|-0.00590299|-0.00170826|-0.03155822|0.02487955|-0.00703529|-0.38383750|0.24149723|-0.03005931|0.89273708|-0.00005664|-0.00009293|0.00000539|-0.00005221|0.00004917|-0.00010593|-0.00021122|-0.00051218|-0.00000068|-0.00057567|0.00098246|0.00034227|-0.00339612|-0.00266749|-0.00206946|-0.00220070|0.01482249|0.00322568|0.23194376|-0.36559753|0.02238233|-0.12575665|0.74866296|-0.00002131|-0.00005454|0.00000916|-0.00002852|0.00003420|-0.00004828|-0.00013436|-0.00016628|0.00001506|-0.00026799|0.00050760|0.00028269|-0.00007218|-0.00146144|-0.00058868|-0.01160129|0.00406280|0.00413093|-0.02558532|0.01673970|-0.07270528|0.08217402|0.01979393|0.17168831|-0.00008011|-0.00001500|-0.00000785|0.00011424|0.00003512|0.00001683|-0.00002151|0.00079293|-0.00000356|-0.00127000|-0.00104008|-0.00031050|0.00030198|0.00043439|0.00019903|-0.00361797|-0.00066452|0.00132325|0.02197473|0.01916477|-0.00100406|-0.13498160|-0.01847713|-0.00160208|0.95517394|0.00006519|0.00001580|0.00000464|-0.00016652|-0.00003485|0.00002778|-0.00005830|-0.00097951|-0.00000572|0.00166858|0.00118160|0.00052240|0.00011529|-0.00082546|0.00016193|-0.00147514|0.00182458|-0.00334917|0.01318897|-0.04042063|-0.00450254|-0.03879091|-0.25451387|-0.02208928|0.02779946|0.67653154|0.00001091|-0.00000320|0.00001496|-0.00001390|-0.00002336|0.00001443|0.00002539|-0.00027372|0.00001397|0.00057832|0.00041898|0.00027634|0.00050376|0.00038163|0.00041369|0.00305164|0.00195584|-0.00804508|0.00028207|0.00168913|0.00939853|-0.00561585|-0.02178328|-0.07961017|-0.10394845|0.05731314|0.18086599|-0.00004870|-0.00007041|0.00000676|0.00019747|0.00009475|-0.00006777|0.00009453|0.00176736|-0.00005143|-0.00571815|-0.00199028|-0.00082736|-0.00086243|-0.00318578|0.00239929|0.00713069|0.00005756|-0.00258381|-0.00862897|0.00815882|0.00345599|-0.00197438|-0.03165019|0.00060779|-0.55869328|-0.13876318|0.05250563|0.86140656|-0.00023325|-0.00009628|-0.00001379|0.00032685|0.00013102|-0.00010394|-0.00003924|0.00202155|0.00002375|-0.00452829|-0.00254680|-0.00109254|-0.00098915|-0.00498272|0.00424808|0.02272560|-0.02958950|-0.01142785|-0.00416795|-0.00022035|-0.00196672|-0.03732251|-0.01651235|0.00320529|-0.14852091|-0.18661477|0.01023312|0.14668298|0.75511300|-0.00017529|-0.00010079|0.00001678|0.00019926|0.00010187|0.00001988|-0.00039947|0.00124317|0.00012349|-0.00281186|0.00020542|0.00001564|-0.00032563|0.00342300|-0.00143192|-0.00926536|0.01023703|0.00919670|-0.00354091|-0.00070791|-0.00108478|-0.00093105|-0.00312362|0.00935541|0.05870328|0.01283177|-0.07696454|-0.09914190|0.04688597|0.19936443|0.00026101|-0.00006799|-0.00001784|-0.00003613|-0.00005393|0.00005053|0.00015302|0.00100861|0.00002431|-0.03119262|0.01495263|-0.00602797|-0.00166229|0.02521007|-0.01251852|-0.09157045|-0.02037501|0.01190051|-0.00779057|-0.03341557|0.01310291|-0.00200000|0.00309901|-0.00212533|-0.03078891|0.02406782|0.01415739|-0.17618418|0.06091718|0.02602076|0.61491162|0.00040901|0.00081971|-0.00007516|-0.00144200|-0.00062337|0.00052219|0.00027142|-0.00810840|-0.00042621|0.03466906|0.00102467|0.01050189|0.01100913|-0.03542950|0.01472981|-0.01622256|-0.17502062|0.04959567|-0.00973497|-0.01403927|0.00551342|0.00250462|0.00005947|0.00307526|-0.00301090|0.01506834|-0.00096905|0.07128428|-0.17663219|-0.03197380|-0.04717036|0.56875217|0.00028407|-0.00012174|0.00013996|0.00017280|0.00011497|-0.00008922|0.00060645|-0.00128385|0.00030797|0.00201589|0.00119792|0.00252710|-0.00213792|-0.00677561|0.00694123|0.00847516|0.05075939|-0.12241742|-0.00177348|-0.01006498|0.00860446|-0.00292237|-0.00258698|-0.00784225|0.00953065|-0.00116486|0.00305352|0.02362292|-0.02195107|-0.09389865|0.01024417|0.01552185|0.61774586|0.00023541|0.00066882|0.00004248|-0.00001895|0.00175175|-0.00032156|-0.00666508|0.03255547|0.00083388|-0.11520407|0.04446252|0.00012203|0.00744404|-0.01675766|-0.00117122|-0.02042695|-0.01661410|0.00034880|0.00005185|-0.00107831|0.00164126|-0.00013978|-0.00051862|-0.00029527|0.00098103|0.00158821|-0.00064536|-0.01674524|-0.00374571|-0.00196948|-0.19948594|-0.02942545|-0.02898426|0.54269758|0.00004274|0.00009991|0.00014457|-0.00251616|-0.00136210|-0.00022242|0.00902868|-0.00094239|-0.00079149|0.03340057|-0.19784479|-0.00003963|-0.00032518|-0.02900654|0.00224715|-0.03167908|-0.01492480|-0.00581006|0.00096885|-0.00580771|0.00287028|-0.00072360|-0.00049027|0.00057709|0.00419447|-0.00610161|-0.00166220|0.02577231|0.01341384|0.00927943|-0.01793786|-0.09757390|-0.00579498|0.08342527|0.60256368|0.00017873|0.00113191|0.00022421|-0.00137262|-0.00081580|-0.00861682|0.00176739|-0.00063606|0.00812901|0.00067025|-0.00095029|-0.09258111|0.00265398|0.00077430|0.01101373|0.01894483|0.00849710|0.00618965|-0.00053216|0.00500580|-0.00133803|-0.00008199|0.00023388|0.00042131|0.00058342|-0.00275969|-0.00060559|0.00936085|0.00536358|0.00111004|-0.02963003|-0.00673295|-0.10410921|-0.03309118|-0.01430974|0.64721186|-0.26780464|-0.21415707|-0.00597390|0.00371973|-0.00113991|-0.00001394|0.00372305|-0.00341668|-0.00005755|0.00027171|0.00079502|-0.00000728|0.00001725|-0.00008079|0.00005017|0.00005591|0.00006777|0.00003443|-0.00000658|-0.00001760|-0.00002793|0.00000674|-0.00000148|-0.00000464|0.00001722|-0.00000725|-0.00000257|-0.00000004|0.00003130|0.00002727|-0.00008077|0.00001415|-0.00004680|-0.00004332|0.00000676|0.00003117|0.26068490|-0.21437486|-0.22556895|-0.00529054|-0.00082764|0.00447829|-0.00004444|-0.00291697|0.00392106|-0.00007356|-0.00084074|-0.00067003|-0.00001547|-0.00010607|0.00010967|0.00004038|-0.00006857|0.00000836|0.00001057|-0.00001663|-0.00002408|-0.00000895|0.00001715|0.00000566|0.00000404|0.00000553|-0.00001136|0.00000064|0.00000623|0.00003874|0.00001493|-0.00000520|-0.00005362|-0.00001219|-0.00002877|0.00002596|-0.00006024|0.21824485|0.21735928|-0.00596201|-0.00534311|-0.02770370|-0.00000885|0.00003023|0.00431974|-0.00007367|-0.00007637|0.00592640|0.00002696|0.00002911|-0.00015749|0.00004929|-0.00009000|-0.00061716|0.00005452|0.00006866|0.00001071|0.00000666|-0.00001771|-0.00000766|0.00000688|0.00000552|-0.00000106|0.00000088|-0.00000135|-0.00000867|-0.00000173|0.00001019|-0.00001079|-0.00000355|-0.00000858|-0.00001292|-0.00003114|-0.00000479|0.00048109|0.00604770|0.00540233|0.01780406|-0.00289112|-0.00094645|-0.00007010|0.00886944|-0.02968956|0.00001509|-0.09146842|0.08119153|-0.00082487|-0.00602299|0.03848016|0.00009120|0.00123659|0.00070563|-0.00015983|0.00004561|0.00009538|0.00011899|-0.00002159|-0.00018883|-0.00005368|0.00012198|0.00006592|0.00001521|-0.00019552|0.00023670|0.00007873|-0.00044697|-0.00054690|-0.00032558|-0.00017241|0.00179507|0.00031752|-0.00455606|-0.00209020|-0.00063568|-0.00064172|0.00075444|-0.00000905|0.09676448|-0.00103601|-0.00006664|-0.00001790|0.00138943|-0.02200849|-0.00013415|0.08701994|-0.34593803|0.00134493|0.00246791|-0.00484572|0.00005061|-0.00136189|0.00100105|0.00028158|0.00007088|-0.00008378|-0.00011360|-0.00000666|0.00010204|0.00000503|-0.00004196|-0.00002800|-0.00001477|0.00005932|-0.00007708|-0.00002112|0.00010840|0.00020697|0.00003825|-0.00029451|-0.00040903|-0.00017923|0.00050923|0.00189925|0.00022302|-0.00039346|0.00042549|-0.00000088|-0.08935168|0.36892952|-0.00008741|0.00007104|0.00044269|-0.00007897|-0.00081641|0.00320013|-0.00083204|0.00138310|-0.04295106|-0.00006734|0.00117480|0.00759095|0.00036754|-0.00126154|-0.00797729|0.00027430|0.00074299|-0.00016655|0.00004662|-0.00022399|-0.00001037|0.00003902|0.00005663|0.00001475|0.00003006|-0.00009272|-0.00003801|0.00013193|0.00021127|-0.00005797|0.00001331|-0.00111465|0.00016922|0.00062717|0.00013211|0.01309768|-0.00001431|0.00001448|0.00001322|0.00119892|-0.00129555|0.02755167|-0.00022417|-0.00021583|0.00009972|0.00058291|0.00055818|-0.00087706|0.00019314|-0.00072737|-0.00087943|0.00717288|-0.02197156|0.01873533|-0.06932550|0.03931949|-0.02864770|-0.00096564|0.02202086|-0.02213169|0.00093838|0.00063202|0.00003272|-0.00012735|-0.00027757|0.00002747|0.00004476|-0.00000985|0.00003642|0.00128109|0.00158749|-0.00066952|-0.00586590|0.00303762|0.00255863|-0.00294057|-0.00209368|-0.00054269|0.00003658|0.00002301|0.00003379|-0.00033370|0.00055423|0.00042881|0.06856236|0.00002232|0.00007145|0.00005762|-0.00033370|0.00010614|-0.00122633|0.00137399|0.00066685|-0.00099386|0.00479237|-0.01723266|0.01221024|0.03891546|-0.22873946|0.13571887|-0.00005326|-0.01110724|0.01058363|0.00010894|-0.00031989|-0.00032096|0.00014477|0.00006564|0.00006400|0.00014236|-0.00002123|-0.00012949|-0.00068456|-0.00068766|0.00072034|0.00234807|-0.00210015|-0.00207070|-0.00158468|-0.00159618|0.00043566|0.00003525|-0.00001332|0.00007022|-0.00051396|0.00066021|0.00116991|-0.04266728|0.24781379|0.00009479|0.00010323|0.00001359|0.00011086|-0.00030817|-0.00004121|0.00049089|0.00009777|0.00091624|-0.00058318|-0.00366908|0.00210532|-0.02957165|0.13883683|-0.16774800|0.00077146|-0.01087560|0.00812704|-0.00027030|0.00040200|0.00019848|-0.00010790|-0.00008823|0.00005425|0.00001005|-0.00003923|-0.00007733|-0.00009759|-0.00052099|0.00054495|0.00170455|-0.00173268|-0.00045366|0.00013283|-0.00111949|-0.00018063|-0.00002563|0.00000326|0.00000016|0.00039097|-0.00007298|-0.00012922|0.03382333|-0.14853026|0.17573876|-0.00043629|-0.00043328|-0.00019427|0.00005534|0.00040602|0.00248904|-0.00031323|-0.00213342|0.00123880|-0.00586433|-0.01031065|-0.02838207|-0.05927900|-0.01088811|-0.03494228|0.00470362|0.01113603|0.03238830|0.00249985|-0.00109189|0.00011323|0.00014102|0.00050939|-0.00009584|-0.00010332|0.00008231|-0.00007503|-0.00029976|-0.00030776|-0.00021899|0.00056809|-0.00138793|0.00045315|-0.00135629|-0.00031344|0.00103355|0.00006003|0.00003705|-0.00011871|-0.00023513|0.00043624|-0.00146207|-0.00014263|-0.00241942|-0.00624736|0.06473595|-0.00015907|-0.00017776|-0.00011342|-0.00036225|-0.00010679|0.00162062|0.00065539|-0.00002829|0.00056212|-0.00400809|-0.00791248|-0.02199850|-0.01026360|-0.09358468|-0.08888648|-0.00251336|-0.00575632|-0.01756491|-0.00116901|0.00100242|0.00054181|0.00018520|-0.00049843|0.00017759|0.00013250|0.00021463|0.00013477|0.00018165|0.00017098|0.00042116|-0.00036224|0.00071481|-0.00155446|-0.00116613|-0.00065289|0.00196020|0.00003085|0.00002271|-0.00007478|-0.00006237|0.00022004|-0.00102409|0.00324658|0.01283106|0.02774608|0.01217889|0.09574351|0.00011406|0.00010999|0.00007409|-0.00066138|-0.00031326|-0.00015159|0.00107198|-0.00019560|0.00128379|-0.00180580|-0.00029530|0.00372950|-0.03008468|-0.08674083|-0.29756832|-0.00049607|-0.00294570|-0.01047479|-0.00090078|0.00004861|0.00078502|0.00049720|-0.00005029|0.00034536|0.00003774|0.00034698|-0.00001212|-0.00015936|0.00005666|0.00036481|-0.00032565|0.00057494|-0.00014228|-0.00030837|-0.00009412|-0.00085071|0.00000823|-0.00001040|-0.00001045|-0.00015135|-0.00007524|-0.00037135|-0.00254376|-0.00728929|-0.02077987|0.03306206|0.09851418|0.32226424|-0.00001624|-0.00005714|-0.00001755|-0.00000822|0.00001875|0.00007476|-0.00007398|-0.00009766|-0.00022636|0.00124502|0.00051084|0.00011526|0.00100752|0.00594484|0.02941598|-0.06030196|-0.00434756|-0.02105272|-0.00692154|-0.00355064|-0.03486614|-0.00286337|-0.00154745|-0.00093906|0.00017741|-0.00186416|-0.00146835|0.00058434|0.00078683|0.00063904|0.00013155|0.00124360|0.00427941|0.00008377|-0.00033359|0.00108100|-0.00000427|0.00000503|-0.00000139|0.00007967|-0.00001742|0.00004842|0.00184115|-0.00059044|-0.00066007|-0.00479944|0.00270609|0.00210704|0.07095763|0.00005239|0.00003975|0.00001369|-0.00001780|-0.00005009|-0.00009267|0.00028009|0.00019171|0.00020605|-0.00056271|-0.00013627|0.00028244|0.00084017|-0.00510637|-0.02609864|-0.00378284|-0.06473768|-0.04290461|-0.00337560|-0.00007718|-0.01374141|0.00034238|-0.00125273|0.00056395|0.00132210|0.00119855|-0.00177487|-0.00139848|0.00266651|-0.00087876|0.00079530|0.00504973|0.03548497|0.00119752|0.00146910|-0.00001241|-0.00000510|0.00000068|0.00000162|-0.00003924|-0.00000334|0.00003451|-0.00152443|0.00055631|0.00021584|0.00492005|-0.00175035|-0.00155586|0.00339083|0.06896449|0.00005897|0.00006708|0.00003686|0.00001290|-0.00002725|-0.00002118|0.00041557|0.00016445|0.00018634|0.00025282|-0.00047868|-0.00015573|-0.00045516|-0.00143028|-0.00911951|-0.01218971|-0.03866266|-0.30868377|-0.00721244|-0.00175025|-0.00514597|0.00039299|-0.00452348|0.00147920|0.00147407|0.00235212|0.00052266|-0.00072004|-0.00010055|0.00047997|-0.00052969|-0.00221582|-0.02129897|-0.00099637|-0.00118255|0.00048029|-0.00000017|-0.00000140|-0.00001244|-0.00002773|0.00000246|-0.00005580|0.00013808|-0.00056470|0.00126936|0.00168105|-0.00078746|0.00084214|0.01738451|0.04388380|0.33965573|-0.00002553|0.00003109|-0.00000369|0.00002368|-0.00000731|-0.00001495|0.00000337|0.00020813|0.00001413|0.00035491|-0.00038149|0.00004872|0.00241741|0.00032549|0.00015881|0.00088258|-0.03021284|0.00065549|-0.08438854|-0.06935313|-0.01005000|0.01155089|0.02871055|0.00123787|-0.00357493|0.00197109|-0.00220379|-0.00020319|0.00076646|0.00039514|-0.00562828|0.00014357|-0.00351583|-0.00016860|-0.00168359|0.00134215|0.00001005|0.00000130|0.00000186|-0.00004636|0.00001082|-0.00000042|-0.00039413|0.00032974|-0.00016242|-0.00036730|0.00029453|0.00064135|-0.00130066|-0.00061323|-0.00102709|0.07955541|-0.00004867|-0.00001139|0.00000118|0.00000818|0.00002492|-0.00002809|-0.00005238|0.00007833|-0.00000496|-0.00013420|-0.00014422|0.00012217|0.00020945|0.00052175|-0.00029071|0.00130912|-0.00298740|0.00036758|-0.06294072|-0.35900187|-0.02015749|-0.00938386|-0.01925643|-0.00217559|0.00482784|-0.00010537|-0.00026608|-0.00007017|0.00048826|0.00002463|-0.00087452|0.00067518|-0.00108240|0.00019688|-0.00021171|0.00023929|0.00001286|0.00000030|0.00000146|-0.00002606|0.00001030|0.00001525|-0.00049240|0.00018945|0.00010659|-0.00044170|0.00013314|0.00026934|-0.00072933|-0.00047524|-0.00001752|0.06892151|0.37994632|-0.00002865|-0.00001467|-0.00001037|0.00000833|0.00002032|0.00001199|-0.00004662|0.00001068|-0.00000680|-0.00007401|-0.00012857|-0.00017232|-0.00028489|-0.00017941|0.00067649|0.00214510|-0.00480156|0.00479545|-0.01161871|-0.01950987|-0.04590362|0.00132496|0.00047830|0.00905545|-0.00229075|0.00048640|0.01319211|-0.00158917|-0.00027831|-0.00098108|0.00021476|-0.00120444|0.00078165|-0.00006876|-0.00047853|0.00047247|0.00000637|0.00000187|0.00000344|-0.00000570|0.00000889|0.00000714|-0.00004116|0.00006809|-0.00008671|0.00007365|-0.00005758|-0.00017873|0.00047166|0.00067317|-0.00103051|0.01046537|0.02249012|0.02980839|-0.00010308|-0.00007915|0.00000147|0.00001497|0.00005701|-0.00003239|-0.00015046|-0.00008946|0.00000741|-0.00017494|0.00032245|0.00015931|-0.00049523|-0.00089306|-0.00058664|-0.00027304|0.00466169|-0.00081125|-0.02031468|-0.01016189|-0.00436986|-0.34856371|-0.07477755|-0.04262793|-0.00166066|0.00166535|-0.00004527|0.00083237|-0.00092287|-0.00050232|0.00071038|0.00025754|-0.00023373|0.00007547|0.00005704|0.00004878|0.00001720|0.00000768|0.00000108|-0.00000440|0.00000331|0.00001320|-0.00011454|0.00008110|0.00000201|0.00000903|0.00001707|0.00007857|-0.00039317|-0.00023238|-0.00022105|0.00108279|0.00047512|0.00120924|0.36922610|0.00002830|0.00004471|-0.00000072|0.00002549|-0.00002563|0.00003235|0.00010192|0.00020250|0.00000683|0.00020034|-0.00039251|-0.00017411|0.00080230|0.00102011|0.00046747|0.00237863|-0.00417461|-0.00098307|0.02769934|0.01300256|0.00437223|-0.07720707|-0.09148112|-0.01433189|-0.03446920|-0.00213632|-0.00388524|0.00054465|-0.00719240|-0.00122543|0.00042408|-0.00044018|-0.00049948|0.00009337|0.00020627|-0.00002964|0.00000099|-0.00000343|-0.00000207|-0.00002674|0.00001124|-0.00001358|0.00004842|-0.00002259|0.00001370|-0.00004419|0.00001256|-0.00003646|-0.00001697|-0.00002240|0.00016918|-0.00055587|0.00119648|0.00060947|0.08052622|0.08966187|-0.00002876|-0.00002410|-0.00000698|-0.00002233|0.00003067|0.00000570|-0.00010437|-0.00011383|-0.00003605|-0.00037803|0.00017974|-0.00003029|-0.00080866|-0.00106888|-0.00006709|-0.00201800|0.00081464|0.01394980|-0.00299290|-0.00035093|0.00677696|-0.04209429|-0.01497301|-0.05252675|-0.00235236|0.00148081|0.00324788|-0.00033956|-0.00159200|0.00066191|-0.00022392|-0.00025220|-0.00032106|-0.00015734|-0.00002104|0.00012370|0.00000466|-0.00000024|0.00000304|0.00000385|0.00000007|0.00000403|-0.00004169|0.00005437|-0.00004406|0.00001281|-0.00010661|-0.00009295|0.00256098|0.00094362|0.00010722|0.00149372|0.00045836|-0.00885161|0.04774587|0.01419048|0.03743761|-0.00009450|-0.00006021|-0.00000515|0.00006588|0.00004720|-0.00001043|-0.00006428|0.00027704|-0.00000695|-0.00041093|-0.00034465|-0.00017544|0.00004041|0.00001670|-0.00005135|0.00024397|-0.00059005|-0.00003869|-0.00050172|-0.00231266|-0.00003697|0.01094366|-0.00779758|-0.00209531|-0.23966148|0.14418607|0.04325586|-0.02055759|0.02602163|0.00743992|-0.00354747|-0.00491220|0.00112209|-0.00010223|0.00138227|0.00074156|0.00001505|0.00001190|0.00000253|-0.00007315|0.00002344|0.00002773|-0.00005931|0.00006879|-0.00000527|-0.00001768|-0.00001022|0.00001644|0.00005815|0.00007143|-0.00005180|0.00036142|-0.00043940|0.00040461|0.00060375|0.00111470|-0.00000650|0.25217404|0.00002964|0.00002942|0.00000164|0.00000487|-0.00001619|0.00000048|0.00004521|0.00013460|0.00000541|-0.00020529|-0.00013926|-0.00008205|-0.00000855|0.00024062|-0.00000138|-0.00077621|0.00004792|-0.00051236|-0.00376448|-0.00583479|-0.00120206|0.02807531|-0.01471260|-0.00511985|0.14660217|-0.19595339|-0.03996682|-0.01157055|0.01372992|0.00274343|-0.00269716|-0.00074148|-0.00126289|-0.00021895|0.00072132|0.00019433|-0.00000459|-0.00000302|-0.00000085|-0.00003107|0.00000727|0.00000762|-0.00001515|0.00001797|-0.00000020|-0.00000804|0.00000570|0.00001408|0.00015356|0.00004733|0.00006609|0.00123531|-0.00116689|0.00091523|-0.00092934|0.00096805|0.00024721|-0.15675756|0.20170182|0.00002973|0.00002248|-0.00000648|-0.00003208|-0.00001996|-0.00000049|0.00004764|-0.00016645|-0.00002706|0.00045074|0.00001686|-0.00004131|0.00013677|-0.00008339|0.00012886|0.00006756|-0.00029568|-0.00034571|-0.00035422|-0.00154607|0.00063770|0.00269919|0.00054230|0.00309782|0.04252066|-0.04020910|-0.05683125|0.00373000|-0.00280381|0.00626233|0.00299629|-0.00006096|0.01374041|0.00026744|-0.00135421|-0.00012491|-0.00000361|-0.00000375|0.00000402|0.00004755|-0.00000544|0.00001100|-0.00000672|-0.00002615|-0.00002413|-0.00004044|-0.00002424|-0.00004355|0.00010960|0.00013385|0.00000413|0.00020900|-0.00009408|0.00008951|0.00005205|0.00018140|-0.00038188|-0.04941836|0.04274432|0.04246933|-0.00001700|-0.00004670|-0.00000264|0.00000672|0.00001849|0.00000108|-0.00006100|-0.00014681|-0.00000772|0.00046155|0.00006938|-0.00003605|0.00034774|0.00139415|-0.00104570|-0.00406789|0.00209420|0.00295733|-0.00029191|-0.00041481|-0.00038400|-0.00532861|0.00052990|0.00278892|-0.00162687|-0.03689460|-0.00194048|-0.08324079|-0.06206984|0.00146534|0.01106339|0.02325890|-0.00045283|0.00186708|-0.00095240|-0.00028844|-0.00000865|0.00000841|0.00000094|0.00004706|-0.00001767|0.00000654|-0.00051560|0.00031631|0.00011197|0.00000698|-0.00008456|0.00001721|0.00022347|0.00006372|-0.00023008|0.00035375|-0.00009936|-0.00028474|-0.00023261|-0.00162395|-0.00023477|0.00101401|0.00065448|-0.00162298|0.08104384|0.00007842|0.00009324|0.00000426|-0.00003258|-0.00004118|0.00001717|0.00013460|0.00008478|-0.00000197|-0.00015947|-0.00021503|0.00013857|-0.00043047|-0.00079807|0.00076552|0.00302190|-0.00071738|-0.00263520|0.00045473|0.00064161|0.00018907|-0.00232375|0.00188654|-0.00120667|0.00095436|-0.00610212|-0.00167055|-0.06837735|-0.35984061|-0.02286127|-0.00792358|-0.01338964|0.00074147|-0.00090501|0.00108500|-0.00017804|0.00000175|-0.00001753|-0.00000242|-0.00001633|0.00001780|-0.00002737|0.00042381|-0.00017188|-0.00009634|0.00000815|0.00004654|-0.00003417|0.00001188|0.00003617|0.00020280|-0.00009350|-0.00005711|0.00010469|-0.00000439|-0.00058736|-0.00000037|-0.00037756|0.00111152|0.00118790|0.07345980|0.37809692|0.00003243|0.00003108|-0.00001976|-0.00002234|-0.00001430|-0.00000546|0.00005401|-0.00001066|0.00000480|-0.00001995|-0.00014545|-0.00017230|-0.00011492|-0.00057098|0.00051639|-0.00043379|-0.00110043|0.00062119|0.00126909|-0.00088868|-0.00104022|0.00317789|-0.00069086|0.01294850|-0.00044929|0.00265441|0.00926677|0.00308656|-0.02332937|-0.04685447|-0.00436626|-0.00480564|0.00506302|0.00013327|-0.00019137|0.00067558|-0.00000385|-0.00000477|0.00001147|0.00000079|0.00000409|0.00001407|0.00019237|-0.00004895|-0.00002634|-0.00000971|-0.00000342|0.00000071|0.00016258|0.00074988|-0.00008284|0.00020812|-0.00000809|-0.00156122|0.00004376|0.00107488|0.00009401|-0.00131875|0.00114727|-0.00870266|-0.00144401|0.02534547|0.03054701|-0.00001085|0.00009365|0.00006256|0.00002132|-0.00002943|-0.00000401|-0.00005971|0.00019645|0.00022018|0.00084352|-0.00109490|0.00003764|-0.00002328|0.00101762|-0.00098802|0.00072108|0.00076488|0.01010750|0.00122259|-0.00013038|-0.00098403|0.00055854|0.00236553|0.00062492|-0.00223994|0.00165858|0.00128562|-0.00134381|0.00446962|0.02560906|-0.05885763|-0.00078509|-0.01265348|-0.00469803|-0.00721396|-0.03790070|0.00002000|-0.00000408|-0.00001527|-0.00006572|0.00006203|-0.00008401|-0.00018346|0.00001733|0.00004220|0.00031087|0.00038929|-0.00027895|0.00029797|-0.00170866|0.00116818|0.00018265|-0.00006665|0.00015865|-0.00002774|-0.00011229|-0.00004006|-0.00030375|0.00013899|-0.00190010|-0.00059913|0.00078306|-0.00017081|0.06903349|-0.00004260|-0.00005318|0.00002894|0.00009662|0.00005479|0.00006571|-0.00017204|0.00017732|0.00002270|-0.00011832|0.00000987|0.00018200|-0.00045052|0.00149239|0.00068501|0.00321313|0.00443894|0.03418992|0.00205760|0.00205914|-0.00058499|-0.00113134|0.00080884|-0.00217011|0.00010620|-0.00197446|0.00007470|0.00329949|-0.00373043|-0.02759641|-0.00176741|-0.06624573|-0.04558292|-0.00253186|-0.00123371|-0.01089578|-0.00000137|0.00000587|-0.00001599|-0.00001584|0.00000670|-0.00002503|-0.00033389|0.00021946|-0.00017525|0.00020818|-0.00055350|-0.00009084|-0.00119063|-0.00643701|0.00404815|-0.00008748|0.00009507|0.00075282|-0.00002621|0.00013416|0.00016939|0.00042001|-0.00020882|0.00192833|0.00072579|-0.00115621|0.00078378|-0.00046243|0.07144078|-0.00003662|0.00001232|0.00004066|0.00003020|0.00001599|-0.00003513|-0.00023244|0.00032009|0.00010054|-0.00056574|-0.00032532|-0.00016237|0.00040373|-0.00166048|0.00038520|-0.00156768|-0.00193307|-0.02169941|0.00058355|-0.00035827|0.00048755|-0.00035081|0.00264485|0.00051659|-0.00209941|-0.00406000|0.00151237|0.00560671|-0.00492360|-0.00716103|-0.01870813|-0.03796605|-0.30838897|-0.00031386|-0.00104419|-0.00706683|0.00000840|0.00000075|-0.00001426|-0.00007033|0.00004164|-0.00001862|0.00023818|0.00018207|0.00062366|-0.00044341|0.00077136|0.00097503|0.00061492|0.00422844|-0.00082355|0.00028397|0.00009107|-0.00009351|0.00007637|0.00004493|0.00000731|0.00030042|0.00004900|0.00021774|0.00091418|-0.00049454|-0.00106251|0.01715205|0.04470466|0.33925256|-0.00049906|-0.00061328|0.00018194|0.00026473|0.00118280|-0.00067596|-0.00095585|0.00070696|0.00048695|0.00938233|0.00778009|-0.01310627|-0.00113919|0.00174764|0.00072782|-0.00723866|-0.00056209|-0.00268406|0.00059005|-0.00208701|0.00084852|-0.00001907|0.00000320|-0.00009070|-0.00004551|0.00034062|0.00000992|0.00025840|-0.00098691|-0.00019474|-0.01074860|-0.02134447|0.02538291|-0.12119745|-0.07918464|0.08617340|-0.00003751|0.00002929|-0.00001183|0.00007293|-0.00015983|0.00081523|0.00036822|0.00012011|0.00000038|0.00019206|0.00014100|-0.00005985|-0.00000563|0.00040611|-0.00007934|-0.00070470|-0.00014988|-0.00015832|-0.00005851|0.00005013|-0.00000169|-0.00014335|0.00000494|0.00007007|-0.00019569|0.00064105|0.00007104|0.00244948|0.00057695|-0.00038233|0.12682753|0.00021771|0.00067569|-0.00023967|0.00021239|0.00019084|0.00122804|-0.00096093|-0.00001575|-0.00119432|-0.01571899|-0.01906799|0.02097672|0.00123542|-0.00314528|0.00023829|0.00005057|-0.00070192|-0.00072425|0.00008915|0.00001356|0.00033741|-0.00013583|0.00004067|-0.00009106|-0.00008569|-0.00003236|0.00007977|-0.00046727|0.00018040|-0.00021777|-0.00001945|-0.00069236|0.00003028|-0.07924420|-0.16306695|0.11550062|0.00000689|-0.00000250|-0.00006586|0.00008593|0.00004752|-0.00147546|-0.00066769|-0.00075600|-0.00012269|-0.00029367|-0.00044376|-0.00006626|0.00009655|0.00001234|0.00024261|-0.00004217|0.00004925|0.00004445|-0.00002589|0.00002116|-0.00002349|-0.00001465|0.00000901|0.00002385|-0.00010097|-0.00000308|0.00004198|-0.00032748|0.00003283|-0.00041322|0.08854746|0.17539715|-0.00012228|-0.00076580|-0.00007989|0.00043911|0.00025318|0.00003044|-0.00025966|0.00091689|0.00097933|-0.00152558|-0.00296287|0.00247856|-0.00056403|-0.00087535|-0.00054136|-0.00210433|-0.00081565|-0.00023876|-0.00011059|-0.00045887|0.00048522|-0.00003471|-0.00003342|-0.00007616|0.00006037|-0.00011748|0.00005193|0.00037862|0.00023663|0.00019575|-0.00477925|-0.00853202|0.00760133|0.08751765|0.11708324|-0.18328860|-0.00006585|0.00005328|0.00001183|-0.00017529|-0.00001204|-0.00012944|-0.00001065|-0.00007846|0.00001456|-0.00017645|-0.00019210|-0.00000118|-0.00007024|-0.00016433|0.00057730|-0.00013099|-0.00003772|-0.00001312|0.00000168|-0.00000260|-0.00002132|-0.00000047|0.00001402|-0.00004721|0.00019018|0.00001668|-0.00010153|0.00058385|-0.00011076|0.00135051|-0.09514566|-0.12471521|0.19302514|-0.00033866|-0.00089867|-0.00030663|0.00108923|0.00085713|0.00093493|-0.00057071|0.00186650|-0.00073169|0.00097267|0.00628089|0.01633264|-0.00081192|0.00043032|-0.00021342|0.00111413|0.00111157|-0.00106661|-0.00015688|0.00040535|0.00044167|-0.00011688|0.00006951|0.00011091|-0.00022369|-0.00060432|0.00017737|0.00316200|0.00006534|-0.00002697|-0.00218693|-0.01446205|-0.03634512|-0.05968767|-0.01123156|-0.02053556|-0.00002794|0.00003768|0.00000410|-0.00006252|-0.00003409|-0.00144222|0.00017103|0.00003036|0.00004507|-0.00006843|0.00000187|0.00012412|0.00000085|-0.00042162|0.00076152|0.00002329|-0.00001168|0.00000881|-0.00000528|0.00001741|0.00002333|0.00001709|0.00004245|-0.00005578|-0.00024984|0.00067050|-0.00007825|-0.00724848|-0.00237205|-0.00144193|0.00258306|0.00756280|0.01610455|0.06262250|0.00039024|0.00040735|0.00018038|0.00031093|0.00024258|-0.00173589|-0.00114109|-0.00123811|0.00118623|-0.00121129|-0.01496983|-0.03191839|0.00146362|-0.00170740|0.00212626|0.00010783|-0.00000353|-0.00112269|-0.00001651|0.00004479|0.00030785|0.00002276|0.00023202|0.00007602|-0.00029008|-0.00013065|0.00014725|0.00026976|0.00048487|0.00051537|0.00014199|-0.00066466|-0.00186252|-0.01262959|-0.10066878|-0.10217902|-0.00002315|-0.00003424|0.00008542|0.00013446|-0.00008528|0.00235666|-0.00045502|-0.00043008|-0.00017411|0.00015120|0.00034714|-0.00014114|-0.00052583|-0.00018399|0.00054386|0.00008101|0.00000887|-0.00001156|0.00001060|-0.00000313|-0.00004264|-0.00002444|0.00000396|-0.00008800|-0.00014185|-0.00000292|-0.00001985|-0.00002167|0.00061690|0.00007154|0.00280978|0.01125752|0.02130077|0.01058635|0.10647658|-0.00002835|0.00011437|0.00003477|0.00032144|0.00033798|-0.00003650|-0.00131354|-0.00045010|0.00115693|0.00164646|-0.00074829|0.00374828|0.00022445|-0.00008977|-0.00087280|0.00030480|0.00022637|-0.00012801|0.00020455|-0.00008752|0.00028952|0.00011773|0.00031818|-0.00001617|-0.00042199|0.00020876|0.00034759|0.00068666|-0.00037000|0.00073312|-0.00117335|-0.00196482|-0.00770112|-0.02331265|-0.09821307|-0.29086817|0.00002964|-0.00002056|-0.00003258|0.00023035|-0.00005767|-0.00021089|0.00004721|-0.00005586|-0.00001521|-0.00013903|-0.00006187|0.00001319|0.00023670|-0.00019228|0.00078909|-0.00004653|-0.00002431|-0.00000450|-0.00001036|0.00002139|-0.00003915|-0.00008972|-0.00000165|-0.00008621|-0.00047924|0.00049532|-0.00013420|-0.00203297|-0.00038804|0.00105646|-0.00217742|-0.00939476|-0.02226331|0.02717516|0.11039820|0.31423986|
156.09390
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|
52.1817 105.3804 144.4696 204.2242 226.1209 282.3927 398.9653 433.0591 456.0301 472.4496 494.0273 554.7792 579.3073 606.4343 658.5144 710.2316 763.7604 781.6807 807.8815 851.9237 872.7206 903.3532 912.2426 955.2920 1016.7871 1019.2103 1072.0876 1093.0630 1101.1504 1115.1418 1143.0378 1172.0985 1200.3547 1207.1877 1253.7888 1277.5116 1293.5780 1304.8493 1310.5639 1379.7253 1406.8738 1412.7335 1475.9275 1479.4145 1491.1475 1530.8383 1551.1233 1571.9090 1626.1816 1632.0626 1799.6698 1859.4764 1878.6068 2399.7434 3121.8448 3137.2935 3196.6946 3203.6200 3259.2730 3269.9631 3342.5359 3349.0647 3349.7072 3366.3403 3376.6363 3664.7581
3.9632 4.4660 3.1515 2.8270 2.8649 4.0593 5.0591 3.0315 2.2999 2.7791 2.5482 3.3617 3.3193 4.3845 3.1121 3.7322 1.3191 1.3093 1.3075 2.0355 2.3166 3.8647 2.3664 1.4503 1.5372 2.5123 4.0359 1.6034 1.2692 1.4600 3.4222 2.4535 1.7583 2.4044 2.1388 1.3453 1.1974 1.2899 1.3416 1.2479 1.3792 1.4031 1.3503 1.3104 1.5610 1.5846 1.7554 1.7988 1.0999 1.1132 8.2024 5.5359 8.4685 5.8563 1.0804 1.0847 1.0685 1.0693 1.0976 1.0967 1.0854 1.0901 1.0875 1.0993 1.0997 1.1663
0.0064 0.0292 0.0388 0.0695 0.0863 0.1907 0.4744 0.3350 0.2818 0.3655 0.3664 0.6096 0.6563 0.9500 0.7951 1.1092 0.4533 0.4714 0.5028 0.8704 1.0396 1.8582 1.1603 0.7798 0.9363 1.5376 2.7331 1.1287 0.9067 1.0697 2.6344 1.9860 1.4926 2.0645 1.9809 1.2936 1.1805 1.2940 1.3577 1.3997 1.6083 1.6499 1.7331 1.6898 2.0451 2.1879 2.4884 2.6187 1.7138 1.7470 15.6522 11.2778 17.6088 19.8702 6.2038 6.2902 6.4332 6.4658 6.8698 6.9094 7.1451 7.2038 7.1894 7.3395 7.3877 9.2288
0.0579 0.0068 0.4898 0.6896 0.4258 0.6972 1.3139 4.8659 5.0245 0.5407 2.3932 2.8014 4.2607 5.1780 0.5929 3.5255 53.7994 77.6925 47.4069 1.1148 4.3199 5.0916 2.4439 13.1315 2.2658 0.5671 6.0026 2.4343 0.3261 0.6067 3.9471 0.2150 2.1240 0.1922 3.3386 0.8355 4.8961 1.7492 1.9998 1.8387 0.3722 37.8251 3.3300 1.5096 0.3805 0.2689 3.2897 0.6958 4.3259 1.9106 0.5625 0.3554 16.9612 10.9727 0.4340 50.7221 30.1017 23.9178 32.1508 22.6812 0.4647 12.1571 4.7752 51.1347 43.6108 74.8758
0.5809 7.3844 0.8198 6.3345 6.5968 7.4236 4.5854 5.1791 1.9501 1.6527 1.1442 13.2328 9.0981 7.0824 5.1097 4.3730 9.2194 6.4629 2.3686 4.9695 7.9444 1.5402 13.4956 14.1258 4.9608 10.1342 7.1350 6.9701 2.2633 9.6179 0.5738 0.8382 2.1873 7.2596 1.6480 13.7575 7.7736 15.6558 6.7239 2.4128 5.7848 5.5270 1.1105 4.5530 9.1251 2.8130 5.1490 9.8535 0.3139 16.7040 92.3060 9.6393 281.7806 490.3200 133.5395 1.7099 108.8805 57.3986 77.3518 46.6590 30.3334 92.7957 135.7022 68.3631 297.6715 22.8004
0.7442 0.6504 0.7334 0.7319 0.7277 0.5626 0.1916 0.5351 0.6228 0.7478 0.3261 0.7500 0.7417 0.7500 0.2675 0.5373 0.7498 0.7500 0.7074 0.6126 0.4163 0.5025 0.2363 0.6322 0.4891 0.3477 0.5208 0.2387 0.7426 0.5293 0.4895 0.7446 0.5482 0.7497 0.4527 0.6961 0.5018 0.7146 0.3919 0.7106 0.7417 0.7417 0.4710 0.7468 0.5029 0.6104 0.7460 0.7361 0.2437 0.7418 0.1265 0.7478 0.3177 0.3093 0.2875 0.6266 0.1186 0.1249 0.4610 0.4203 0.7471 0.2437 0.7072 0.7352 0.1082 0.2485
0.8533 0.7882 0.8462 0.8452 0.8424 0.7201 0.3216 0.6971 0.7676 0.8557 0.4918 0.8571 0.8517 0.8571 0.4221 0.6990 0.8570 0.8571 0.8286 0.7598 0.5878 0.6689 0.3823 0.7747 0.6569 0.5160 0.6849 0.3853 0.8523 0.6922 0.6573 0.8536 0.7082 0.8570 0.6233 0.8208 0.6683 0.8335 0.5631 0.8308 0.8517 0.8517 0.6404 0.8551 0.6693 0.7581 0.8545 0.8480 0.3919 0.8518 0.2246 0.8557 0.4822 0.4725 0.4466 0.7704 0.2121 0.2221 0.6311 0.5918 0.8553 0.3919 0.8285 0.8474 0.1952 0.3981
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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
656.92735 3542.65628 4125.40163
1.00000 0.00284 0.00009 -0.00284 0.99998 0.00469 -0.00008 -0.00469 0.99999
1
0.13185 0.02445 0.02100
2.74725 0.50943 0.43747
75.08 151.62 207.86 293.83 325.34 406.30 574.02 623.08 656.13 679.75 710.80 798.20 833.49 872.52 947.46 1021.86 1098.88 1124.66 1162.36 1225.73 1255.65 1299.72 1312.51 1374.45 1462.93 1466.42 1542.49 1572.67 1584.31 1604.44 1644.58 1686.39 1727.04 1736.87 1803.92 1838.05 1861.17 1877.39 1885.61 1985.12 2024.18 2032.61 2123.53 2128.55 2145.43 2202.53 2231.72 2261.63 2339.71 2348.17 2589.32 2675.37 2702.90 3452.70 4491.64 4513.87 4599.33 4609.29 4689.37 4704.75 4809.16 4818.56 4819.48 4843.41 4858.23 5272.77
0.216292
0.225809
0.226753
0.180944
-461.073490
-461.063972
-461.063028
-461.108837
1.536441D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: C#CC=C1CC2C=CC=CC2C1
RHF
6-31G(d)
(6D,10F)
C1
156.093900
|X|Y|Z|
20.551109 44.221539 9.322221
20.385882
9
|36.858105|
|16.015825|36.858105|
|7.251750|13.251471|36.858105|
|5.374921|7.817734|14.378390|36.858105|
|3.795265|4.927882|7.542521|12.495865|36.858105|
|3.276663|3.991690|5.216661|8.003919|12.447700|36.858105|
|2.615423|3.058081|3.772656|5.008458|7.195068|12.652884|36.858105|
|2.378017|2.701649|3.165385|4.045788|5.012946|7.841513|14.345854|36.858105|
|2.505234|2.801591|3.164608|4.047330|4.478190|6.819770|7.797387|12.878148|36.858105|
|2.981941|3.361589|3.766273|5.011713|5.074285|7.650611|6.653908|7.798614|14.345930|36.858105|
|3.586659|4.284618|5.187640|7.986059|8.000173|12.473177|7.649318|6.819473|7.840002|12.652762|36.858105|
|4.993095|6.304584|7.497091|12.502015|7.667272|7.975436|5.066522|4.474720|5.011144|7.196814|12.441429|36.858105|
|18.029386|8.481534|5.171649|4.175511|3.145896|2.810074|2.308972|2.138293|2.269358|2.670320|3.087449|4.085695|0.500000|
|5.874494|8.893139|17.693514|9.136810|6.921510|4.617592|3.530267|2.927704|2.836228|3.239674|4.287542|5.429276|0.124181|0.500000|
|3.548372|4.543190|6.827084|8.729885|17.569750|8.635537|6.129434|4.357634|3.818481|4.125227|5.679874|5.694234|0.082462|0.198369|0.500000|
|3.501238|4.432291|6.407776|8.843630|17.504915|8.798190|6.705435|4.790607|4.162968|4.577206|6.866880|6.199764|0.081786|0.173222|0.301729|0.500000|
|3.254376|3.913327|4.950359|7.065127|8.943486|17.418917|9.037955|6.711473|6.316310|6.982289|8.957832|7.265871|0.078009|0.122036|0.217321|0.174336|0.500000|
|2.422300|2.823599|3.497616|4.408111|6.514537|8.456541|17.692901|9.069164|5.545313|4.839171|5.538372|4.154809|0.059642|0.094632|0.170763|0.180370|0.189410|0.500000|
|2.099680|2.352064|2.710865|3.324175|4.042487|5.554704|9.090920|17.700704|8.651273|5.642660|4.957569|3.577336|0.053044|0.070982|0.101859|0.110811|0.139046|0.216682|0.500000|
|2.250988|2.465234|2.711215|3.326326|3.579480|4.957934|5.642322|8.651349|17.701305|9.089706|5.553871|4.041926|0.057549|0.068224|0.087799|0.093718|0.134351|0.123615|0.211079|0.500000|
|2.999110|3.279309|3.491046|4.413907|4.161174|5.539833|4.839329|5.545676|9.068707|17.694025|8.458640|6.523652|0.075936|0.082867|0.096970|0.105427|0.149599|0.105591|0.123611|0.216620|0.500000|
|3.418450|4.046639|4.865007|6.989573|7.291406|8.966835|6.993393|6.326873|6.719777|9.046204|17.419135|8.938884|0.082324|0.114751|0.143883|0.207224|0.175461|0.149743|0.134521|0.139158|0.189437|0.500000|
|5.522661|6.580020|6.724864|8.745654|5.733535|5.682901|4.128998|3.818023|4.348023|6.103449|8.637202|17.582770|0.126908|0.136919|0.125081|0.143830|0.143497|0.097108|0.087806|0.101594|0.169611|0.218447|0.500000|
|4.958960|5.949642|6.459014|8.861743|6.130678|6.775300|4.541220|4.143387|4.781887|6.715027|8.768476|17.511888|0.115143|0.134970|0.141053|0.135336|0.203391|0.104629|0.093363|0.110765|0.181814|0.174229|0.302516|0.500000|
460.981326
-2321.328985
841.972043
-66.619643
-1084.995259
623.705475
-461.289784
2.000669
4038000000000000
419E6D7533FFFFFA
41372ED333CF3CEF
40D5E4BFFFFFFFFE
BFF0000000000000
415CB0EF7FFFFFFF