 Spartan Properties Archive 132
    
PROP VALUE ARCCHARGE =       1.000000000 
PROP VALUE ARCMULT =       1.000000000 
PROP VALUE:BYATOM ATOMIC_CPK_AREA 13 BEGIN
     9.1044086518   12.5410309491    3.3114771384    2.8865368255    9.1275448857   12.4987070529 
     9.1360138248    2.8604660657   12.5948847455    9.1024330218    9.1307080434   12.4836989980 
     9.1295596943 
END
PROP VALUE:BYATOM ATOMIC_CPK_VOLUME 13 BEGIN
     3.6530873791   10.5619677104    1.9645306590    1.7146968287    3.6669683234   10.5412377220 
     3.6720492486    1.6999602743   10.5866595265    3.6519020459    3.6688660646   10.5343983406 
     3.6681771122 
END
PROP STRING CALCULATION_CPUTARGET = "M1"
PROP STRING CALCULATION_EXE_PATH = "/Applications/Spartan 24 1.2.0.app/Contents/SharedSupport/M1"
PROP STRING CALCULATION_EXE_TIME = "2024-06-21 16:01"
PROP STRING CALCULATION_PRODNAME = "SPARTAN'24"
PROP STRING CALCULATION_RELEASE_VERSION = " 1.2.0llvmGf_"
PROP STRING CALCULATION_TARGET = "Mx/macOS"
PROP STRING CALCULATION_VERSION = " 1.2.0llvmGf_"
PROP STRING CALC_MACHINEHOSTNAME = "MacBook-Pro-2.local"
PROP STRING CALC_START_TIMESTAMP = "Mon Apr 21 23:34:55 2025"
PROP STRING CALC_START_TIMESTAMP2 = "2025-04-21 23:34:55.426"
PROP VALUE CHECK_HESS_STATS 4 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE CORR_ENERGIES 1 BEGIN
  -304.5743489732 
END
PROP VALUE CPKAREA =       113.9074699 
PROP VALUE CPKVOLUME =       69.58450124 
PROP VALUE C_ROT =       2.980788456 
PROP VALUE C_ROT_0 =       2.980788456 
PROP VALUE C_TOT =       24.26604351 
PROP VALUE C_TOT_0 =       24.26604351 
PROP VALUE C_TRAN =       2.980788456 
PROP VALUE C_TRAN_0 =       2.980788456 
PROP VALUE C_VIB =       18.30446660 
PROP VALUE C_VIB_0 =       18.30446660 
PROP VALUE DELANG_STATS 1  6 BEGIN
    -0.7112682414    0.7983342306    1.1597873069    0.9160808294   -2.2800321405   12.0000000000 
END
PROP VALUE DELBND_STATS 1  6 BEGIN
   0.018833650589  0.018833650589  0.019284772344  0.004146812010  0.025952234516    9.0000000000 
END
PROP VALUE DELBNH_STATS 1  6 BEGIN
   0.018833650589  0.018833650589  0.019284772344  0.004146812010  0.025952234516    9.0000000000 
END
PROP VALUE DIPDERIV 39  3 BEGIN
     0.3756396160  0.004832776467  0.019197086197  0.011664616009    0.3493328645  0.012630124298 
   0.022478911391  0.008047691196    0.2533024880   -0.7535891538  0.083134735606    0.2009953110 
   0.046662480491   -0.6884240730    0.1596970795    0.1523577399    0.1348560422   -1.8848081100 
     0.5791418145   -0.1590450079   -0.8235619515   -0.1388966448    0.3365749527    0.3621436610 
    -0.6341510075    0.3162087778    1.8302737929    0.3217642201   -0.1348396692    0.3537176592 
    -0.1090250678    0.5903110164   -0.7560285675    0.2488674882   -0.6263735688    1.6687742624 
     0.4184825945 -0.016709564098  0.047548320637 -0.012155531420    0.3618607335  0.062721837723 
   0.027943209815  0.052484395302    0.3438902554   -0.5454085050  0.099177141435   -0.1499951095 
   0.086135185066   -0.6810041984    0.3235859607 -0.089151186045    0.2429990459   -1.1017362605 
     0.3849954757  0.017687875319 -0.057188668738  0.017188302594    0.4228724583 -0.009314086634 
  -0.045611096808  0.007408196517    0.3154144306    0.5292356049    0.3341816540    0.6670325212 
     0.2861303430    0.6303106534    0.6798811024    0.5198521725    0.6111015106    1.4319827494 
    -0.7756115651 -0.024328577035  0.048981818720 -0.004410410671   -0.7932118925   -0.4400815838 
   0.016178883690   -0.3944371155   -1.7931204664    0.3456301100 -0.013966041775  0.010484999026 
  -0.017432094441    0.3529470437 -0.039441657716  0.016899817952 -0.036346832649    0.2602785463 
     0.4153809029 -0.016635757288  0.008748638977 -0.022735209596    0.3377579250 -0.074899359140 
  -0.001587407728 -0.058089726930    0.3692107079   -0.6730663467   -0.1725972544   -0.2757775415 
    -0.1452220789   -0.6528316282   -0.2957794866   -0.1866979935   -0.2513891791   -1.0041876111 
     0.3774052320   -0.0008923111 -0.050183083824  0.002096110448    0.4335041446  0.014884975635 
  -0.047379531873 -0.006469236359    0.3107252153 
END
DIPOLE
         0.14702713      0.64298960     -0.17608558
PROP VALUE DIPOLE_MAG =      0.6826849410 
PROP VALUE DIPOLE_VEC 3 BEGIN
     0.1470271260    0.6429895968   -0.1760855795 
END
PROP STRING DO_QSAR = "STARTED"
PROP VALUE EST_POLARIZ =       43.00251052 
PROP VALUE E_HOMO =     -0.6635333660 
PROP VALUE E_KCAL =      -191123.3158 
PROP VALUE E_LUMO =    -0.03147540184 
PROP STRING FREQAT 1 BEGIN
   "HF/6-311+G(2DF,2P)"
END
PROP VALUE FREQ_CLAMP_HVIB =      0.5000000000 
PROP STRING:VIBS FREQ_LAB 33 BEGIN
   " A "
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END
PROP VALUE:VIBS FREQ_MODES 33  39 BEGIN
   0.026871695986  0.020253360573   -0.1321496445  0.004594586560 -0.005726735334 -0.003304518349 
    -0.3907424676    0.1699653517    0.7326390718    0.1153222932   -0.1811704372    0.2383635371 
   0.012937963421  0.037279577947 -0.038429065811 -0.004146881929  0.007417842708 -0.015248311411 
  -0.024933220754  0.002648483451 -0.040635000111    0.2005587842    0.1485037515    0.2041601683 
   0.012336542504   -0.0005140915 -0.015433311979  0.011387626258 -0.051681469105   -0.1335391652 
  -0.008654785843 -0.043103774643 -0.028748451790 -0.007432055126 -0.007812949072 -0.013666189671 
  -0.027691064717  0.002622236865 -0.045384327858 
   0.025907883560 -0.073437480420 -0.021404806655  0.052367925670 -0.056522762418 -0.039941687074 
   0.071693829199  0.024842138721 -0.035468042064  0.037137565290 -0.061705181029 -0.040661773426 
  -0.042452651155 -0.082760274964  0.020418262526 -0.069235238946 -0.013660610573  0.013319526977 
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   0.077637398776    0.1151411627 -0.070520895924  0.046532257171    0.1799949002 -0.075540523165 
  -0.049475458647 -0.087278603817  0.058550906093 -0.073166596092 -0.041655959357    0.1028128511 
     0.1143797951  0.005632742870  0.088827233844 
  -0.068470550225   -0.1603172858 -0.044501893266 -0.032133167470   -0.1386008503 -0.037146594719 
   0.017792482580 -0.087639388490 -0.011304322518 -0.012281798749 -0.084896698221 -0.024852513823 
   0.050971590746    0.1494318610  0.008288576870   -0.0004560065    0.1031078435  0.082827172049 
     0.1023118445  0.035214667061    0.1407145054  0.049800031444 -0.013062401920 -0.023691592487 
   0.054672369476 -0.044265991234 -0.010499085917  0.058728180830 -0.045279077388  0.013461258751 
   0.020510226294    0.1621469093 -0.005195589694 -0.030583997649  0.077212416187 -0.032073800021 
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   0.027842673152 -0.065257540352  0.025831400409   -0.1555451899    0.2880060364   -0.1129690071 
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     0.4309595348    0.2163053300   -0.3739347792 
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   0.007210647095 -0.005328126030  0.021485639549  0.004510882161  0.046673822439    0.1476840126 
  -0.017577420473    0.2044681197    0.1345853850   4.6749571E-05 -0.017501783265 -0.021407097509 
   0.034300069725 -0.056503593272    0.1468338869 
  -0.021004470621 -0.013058454303  0.032830562128 -0.006359307925 -0.002659372918  0.002941321321 
   0.093254617019 -0.038103504656    0.2006041696    0.3368273310    0.2679987937   -0.1620790977 
  -0.037397188444  0.029475125104 -0.011531349634 -0.018430805644 -0.011279938718 -0.010820827253 
   0.084635706469 -0.010341038090    0.1463745545    0.2983901195   -0.7040059547  0.035825959904 
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  -0.072310233582 -0.077376182910 -0.055632662700 -0.016975827729  0.030640059456 -0.017319707210 
     0.1285186888   0.00029845478    0.2007331744 
  -0.008089128919 -0.010759120677  0.005201858815 -0.010066965705 -0.015572538214  0.011247697241 
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  -0.022643446358  0.092520190616 -0.072366546381 -0.029169710365 -0.018894970389 -0.012336238525 
     0.1274198779 -0.038029609299    0.1980731838  0.018881833519    0.4216043281    0.1236113661 
    -0.0002894698 -0.013233478793 -0.008118298657  0.006206108912 -0.039936760910 -0.048185247834 
   0.050121307989 -0.069809803881 -0.046509232616  0.008778012753 -0.005289482034  0.021220386251 
    -0.1036049259  0.033034786554   -0.2065199868 
  -0.039788563860 -0.034064623641  0.091572445868   0.00054022608 -0.003435553021  0.006761400783 
     0.2954099286 -0.038061186977    0.5069541272 -0.088278169501    0.1362199251   -0.4257680710 
    -0.1256740341   -0.1242070070    0.1670786530  0.001435823842  0.008277143013 -0.027092292721 
     0.1111102291  0.051530607383    0.2077779345   -0.1032077716    0.2595684288   -0.4029683268 
  -0.008187136062 -0.009327721616  0.004175694151 -0.016256265363  0.029753098789  0.043418610928 
   0.007958724044    0.1621925116    0.1126663907  0.004973617767 -0.020925164502 -0.005386594085 
  -0.021634555060 -0.039636021618  0.041152123958 
   0.034354055882 -0.020347994379  0.083698529592  0.015441480279 -0.033757618382 -0.012186575252 
     0.2214971186    0.5603345390 -0.068305017046   -0.3260192286    0.2590869754    0.2209456675 
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   0.043596151638  0.013990700850  0.073970714703    0.4493620861  0.045272575599   -0.1133140535 
  -0.037258259102 -0.020911264814  0.007109592524 -0.041835579148 -0.015655260275 -0.041210205149 
   0.002159055709   -0.1897976171   -0.1196587145   -0.0003956596  0.012701671975  0.021153931102 
  -0.073411338851  0.045028170533   -0.1711649452 
  -0.036573338943  0.019671494742 -0.058705864893 -0.026221759355  0.027525730026  0.004616539061 
     0.4774151563   -0.1993713562    0.1097352747    0.2286334757   -0.2794986760   -0.1238915985 
     0.1515614146    0.1967612463   -0.2301862390   0.00012479899 -0.008513933682  0.036191772422 
    -0.1719087885 -0.036288285002   -0.2904380434    0.2704463499    0.1040014315   -0.1354845532 
  -0.028713950363 -0.004338507718  0.006827535493 -0.029154771949 -0.022628170474 -0.071290717997 
   0.016673061216   -0.2280376346   -0.1458560126  0.005002363513  0.010130603257  0.027393670612 
    -0.1165947249  0.051734163980   -0.2446552031 
   0.039896890478  0.034224383937   -0.2642638448  0.002748660701 -0.001093515999  0.037173466932 
    -0.3358093208  0.015573583596   -0.2569152042  0.090476895502   -0.1503803423   -0.1964266371 
  -0.029435547843 -0.030902751377  0.038283133002   -0.0003557413  0.005096683286 -0.005445931414 
   0.023045603650  0.012157372250  0.035603607366    0.3481836241  0.061421306314   -0.4381488222 
  -0.004856910893  0.014305482897  0.064024889879   2.5353118E-05   -0.1653252033   -0.4392591074 
  -0.017761492115    0.1140424386  0.072156185304 -0.007456833872 -0.009210452284 -0.011240687949 
   0.038828701341 -0.035205798826    0.1077080135 
   0.042969276805  0.054988237135   -0.4216586157 -0.012292138000 -0.002862284361  0.059830584567 
   0.036708346326    0.3671899210   -0.1027855486    0.1756030049   -0.3227834955   -0.3543240576 
    -0.1151993467   -0.1396185744    0.1656104094 -0.002563624852  0.013746425939 -0.024014478410 
     0.1099370793  0.038314276349    0.1882484287   -0.1465157993 -0.062466997415    0.1955075965 
   0.004524754988 -0.013885583501 -0.028159693488  0.003495072026  0.069286313796    0.1968560410 
   0.013564030015   -0.1846642606   -0.1167295439  0.007541950466  0.011425938310  0.019573095737 
  -0.076297295989  0.046051700942   -0.1828767922 
   0.024661972597  0.009988109526   -0.1213989798  0.002087597506 -0.016054607882  0.034755088435 
   0.079615697315    0.2279023316 -0.045824219003   -0.1044362640    0.1664379660   -0.3805050279 
     0.1165957631    0.1668349194   -0.1884271786  0.003786595948 -0.011715182823  0.029559153604 
    -0.1459878570 -0.019080152304   -0.2375957726    0.2425121389    0.2072779716    0.3799814062 
  -0.013772131529 -0.019179915264 -0.028801240364 -0.013736264122  0.032117489142  0.094341633549 
  -0.008175920182    0.2886853557    0.1808061481 -0.013713309300 -0.017254009466 -0.034406123492 
     0.1519369312 -0.061204378584    0.3010550290 
   0.024777321462 -0.015355638875 -0.025142301897  0.020262282028 -0.021968409003  0.015232610143 
    -0.3621228890    0.1405525477    0.1188179068   -0.2158756676    0.3170742196   -0.3440848017 
     0.1252827201    0.1815181603   -0.2009444221  0.005548897715 -0.015160751357  0.032886016076 
    -0.1591654345 -0.021809311355   -0.2586517476   -0.2964670357   -0.1978570903   -0.2313519304 
   0.023310334509  0.007955374458  0.008059532830  0.021562394606  0.004195982015 -0.006315638640 
   0.004161962608   -0.2164154195   -0.1330487344  0.012090441802  0.014131999564  0.026218904884 
    -0.1136315890  0.046820628595   -0.2269796015 
   0.013160565392 -0.020976502805 -0.001966341650   -0.0006944973   0.00088439935  0.001401248462 
   0.002311625171   -0.0008848881 -0.004770593532   -0.0001602827  0.003707044086 -0.015509663218 
     0.4266378288    0.2182069258    0.4111883923  0.004060688164  0.015539150874 -0.045174767966 
    -0.4944293499   -0.4611414077    0.3038519111   -0.0008141374 -0.001195621250 -0.002653187715 
    0.00019067986   0.00018500019   0.00026157497 -0.003000676652 -0.001382551852   0.00016505945 
   0.024153401762 -0.029497433634  0.042459934991   -0.0007235085 -0.001459249544 -0.003528610259 
  -0.012826492707  0.052734023807  0.013802270867 
   0.004538033776 -0.007190645001   -0.0002179644   -0.0002237247   0.00041511993   -7.629021E-05 
  -0.001892369200  0.001049839415  0.004052938528   0.00027689950   -0.0003443275   0.00035386068 
   0.034755253181  0.017735174117  0.033624207760   0.00033654622  0.001299558977 -0.003732947173 
  -0.040465625602 -0.037796737560  0.025030818309  0.002049082752  0.005457482519  0.013767571319 
   0.001071331462   8.7291958E-05 -0.001425703134 -0.022870836191 -0.010189574646  0.004513497632 
    -0.2949049148    0.3589444912   -0.5193039456  0.009118256227  0.017902689223  0.043495075717 
     0.1550077568   -0.6403929749   -0.1690371282 
     0.4774411935   -0.7602129123 -0.040051131858 -0.030101698009  0.047544966625  0.001979014696 
  -0.002826776203  0.003940394056  0.003742428479 -0.001317911288  0.004917814134  0.003860650073 
   0.073761760480  0.036842428573  0.075887677210 -0.009677783868 -0.007281668257 -0.001000630994 
   0.081097864365  0.075685508629 -0.053072781303   0.00011650690   0.00058556958  0.003988021993 
  -0.016721960270 -0.007790415140  0.002052605243    0.2681877134    0.1220460652 -0.043492964282 
  -0.028561150531  0.033885803747 -0.052407707262  0.002751640672 -0.006098441783  0.002163495358 
  -0.014850798547  0.063727779918  0.019105566922 
   0.063632138439   -0.1020837539 -0.005351941568 -0.003924011815  0.006493533287   8.2844776E-05 
  -0.001362212843   0.00032543355  0.001319775442   0.00026172929   0.00047831721  0.002011270747 
    -0.4727513591   -0.2382986114   -0.4825457062  0.054647876567  0.038274852903  0.013872252334 
    -0.3953427884   -0.3711838962    0.2636690535   -0.0007894714   -0.0004482426   0.00083219985 
  -0.008393065634 -0.003823908301  0.001226274363    0.1340055938  0.061067458347 -0.022002643736 
  -0.015794854381  0.018571097031 -0.028718661701  0.001508503412 -0.003189050932  0.001264251411 
  -0.007620358649  0.032366140377  0.009782669636 
  -0.045923155875  0.072995328497  0.003659243620  0.002862546680 -0.004597830592   -0.0001389362 
    0.00030230981   -6.591202E-05   -0.0005939845   -7.312664E-05   -5.573145E-05   -0.0009815475 
   0.015746003562  0.008095742725  0.016062065946 -0.001717807204 -0.001176121046   -0.0005389114 
   0.011804163563  0.011218969887 -0.007912375602   0.00041982457   -0.0004935250   -0.0006052769 
   0.004057745092  0.001723829121   -0.0005179900 -0.064170741513 -0.028764750916  0.010287242523 
    -0.2765924576    0.3259636919   -0.5057567766  0.026840903157 -0.060572804301  0.019930482359 
    -0.1500646646    0.6367189877    0.1885089851 
    -0.1709751886    0.2725515966  0.014583553599  0.010915195704 -0.017124545273 -0.001303879560 
  -0.003186863309 -0.003217817004  0.002226370640  0.001357684202 -0.003257423011  0.001339819717 
   0.057369856490  0.029011852103  0.058126843177 -0.005951208893 -0.003863299708 -0.002345571707 
   0.036466799807  0.034347572925 -0.024588464233 -0.005274379432 -0.002707093312  0.003499760153 
  -0.051136229669 -0.023200839593  0.008115713313    0.8138177179    0.3705881759   -0.1328483365 
  -0.017505370161  0.021300865274 -0.031701590502  0.001377951269 -0.001501061252  0.002263371104 
  -0.001152303392  0.006511733360  0.002557876324 
END
PROP VALUE FREQ_QUALITY =       1.000000000 
PROP VALUE FREQ_SCALE =       1.000000000 
PROP VALUE:VIBS FREQ_VAL 33 BEGIN
    -1196.9504896 -144.8678742595 -138.5904365914  -90.4589066805  113.5918067492  123.4664413329 
   208.3935646572  214.6718308960  233.1876258604  277.1460638672  425.3144990482  435.2176879551 
   525.6574352258  726.2414647759  759.4606408394  789.7515568212  807.0689382623    1442.4133507 
     1492.1898255    1508.6166543    1526.1154972    1634.3886689    1716.6104795    1742.2879065 
     1771.6936452    1964.7401907    1984.5141755    4085.3146424    4089.9961667    4183.7968060 
     4184.2465180    4186.1355453    4187.6745045 
END
PROP VALUE GNORM =    0.008665779979 
PROP VALUE:BYATOM GRADIENT 13  3 BEGIN
    0.00033889645   -0.0002570224   7.0910680E-05   -1.437170E-06   6.5904850E-05   1.2830705E-05 
    -0.0005198544   0.00042150459   -5.433433E-06 -0.009522526051  0.021200024701 -0.038489419972 
    7.7826354E-05   0.00011206580   0.00018328343  0.008285227529 -0.021824898858  0.038503394485 
    0.00088094494   0.00045059439   4.5362409E-05  0.020899903082  0.021502990446  0.037277450145 
    0.00077059411   8.8814319E-05   -0.0002980466   -0.0003380381   -0.0001990657   -0.0002820915 
    9.8229773E-05   0.00012505265   0.00026290436 -0.021160655846 -0.021611056123 -0.037554381465 
    0.00019088933   -7.490866E-05   0.00027323675 
END
PROP VALUE GRAD_INFO 10 BEGIN
   0.093090171228  0.048219733200  0.025818568123  0.038503394485  0.014906357256   12.0000000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE GX_THERMO 6 BEGIN
    67.6756239775   70.1599924408    0.8887220782    0.8887220782    0.5924813854    0.3987527255 
END
PROP VALUE GX_ZPVE =       67.67562398 
PROP VALUE G_THERMO =       47.33032381 
PROP VALUE G_THERMO_0 =       47.33032381 
PROP VALUE HOMO_N =       20.00000000 
PROP VALUE H_ROT =      0.8887220600 
PROP VALUE H_ROT_0 =      0.8887220600 
PROP VALUE H_TOT =       73.71502863 
PROP VALUE H_TOT_0 =       73.71502863 
PROP VALUE H_TRAN =      0.8887220600 
PROP VALUE H_TRAN_0 =      0.8887220600 
PROP VALUE H_VIB =       3.669328400 
PROP VALUE H_VIB_0 =       3.669328400 
PROP STRING INITIAL_KEYWORDS 6 BEGIN
   "OPT"
   "HF"
   "6-311+G(2DF,2P)"
   "CONSTRAIN"
   "FREQ"
   "OPTCYCLES=1000"
END
PROP STRING INPUT_STRUCT_HASH1 = "141a55abfb8aa65b4a2cb830621a3ef1"
PROP VALUE:VIBS IR_INTENS 33 BEGIN
     7855.0608110    4.5811363010    5.3331432124    7.5763633071   64.1650771313   78.6360240341 
   105.2365031146  148.9216805039  266.0998056776  131.0982421304   34.3950053984   31.2835327942 
    11.0288400495   22.1387845288    5.5336680915  183.9373678837  111.3886660526  160.0860845834 
    55.0970714636  450.9470647670  584.7934708780  113.7783514344  426.2788285856  992.2333850564 
   116.5259333100    1147.2602042    2569.9917544  124.9577836402  101.1538071626  138.9061490704 
   201.5761534932  291.4700762658  153.1565782329 
END
PROP VALUE IR_INTENS0 33 BEGIN
     7853.0909931    4.5800298512    5.3318229165    7.5745152328   64.1490452064   78.6162707502 
   105.2106418661  148.8837567063  266.0331796157  131.0655205211   34.3862676417   31.2755635153 
    11.0261659288   22.1327677085    5.5322004232  183.8969078460  111.3562716304  160.0456382078 
    55.0833549141  450.8334604121  584.6469237715  113.7500599405  426.1721296063  991.9855249487 
   116.4967825863    1146.9727362    2569.3477608  124.9266809124  101.1285957947  138.8627292609 
   201.5351551138  291.3933842167  153.1212870659 
END
PROP VALUE LOW_ATOMCLASS 37 BEGIN
     9.0000000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000    4.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000 
END
PROP VALUE LOW_BONDCLASS_O_H 18 BEGIN
    12.0000000000   12.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
    12.5880476453   13.3531633471   11.5664643522   12.3001063996   13.1726746477   12.2926745254 
    14.6345523746   16.7376629158   19.5694718844   11.2686355064   11.0908846942   11.0202774053 
END
PROP VALUE:ATOMPAIR LOW_BONDORDER 27  3 BEGIN
    1   2    1.2685327993 
    1   3  0.070620831510 
    1   4  0.085363257150 
    2   3    0.8199534181 
    2   4    0.9350421024 
    2   6    0.1410819143 
    2   9    0.1359172578 
    3   4  0.036462701380 
    3   8  0.033422297363 
    3   9    0.7884288252 
    3  10  0.067090270599 
    4   5  0.054310502082 
    4   6    0.7126696504 
    4   7  0.054951528012 
    5   6    1.2124244732 
    5   7    0.1260293419 
    6   7    1.2083391717 
    8   9    0.9360583309 
    8  10  0.086072115655 
    8  11  0.055365085887 
    8  12    0.7206811288 
    8  13  0.055496995523 
    9  10    1.2800371724 
    9  12    0.1425426360 
   11  12    1.2092840124 
   11  13    0.1262250515 
   12  13    1.2086553148 
END
PROP STRING:TAGGED LOW_WHATOMTYPES 2  2 BEGIN
 "H"   "9"
 "O"   "4"
END
PROP STRING:TAGGED LOW_WHBONDTYPES 2  2 BEGIN
 "H_O_s"   "5"
 "O_H_s"   "7"
END
PROP STRING:MSG LogP_GC = " Illegal atom"
PROP VALUE MAX_ANGLE_CHANGE =   4.976714345E-06 
PROP VALUE MAX_BOND_CHANGE =   2.507201258E-07 
PROP VALUE MAX_TORSION_CHANGE =       0.000000000 
PROP VALUE MECH_CPUCNT =       2.000000000 
PROP VALUE MECH_CPUTIME_1 =     0.02000000000 
PROP VALUE MECH_WALLTIME_1 =     0.01884500000 
PROP VALUE MIN_VIBRATIONS =       0.000000000 
PROP VALUE:ATOMPAIR MM_BONDORDER 9  3 BEGIN
    1   2    1.0000000000 
    2   3    1.0000000000 
    2   4    1.0000000000 
    5   6    1.0000000000 
    6   7    1.0000000000 
    8   9    1.0000000000 
    9  10    1.0000000000 
   11  12    1.0000000000 
   12  13    1.0000000000 
END
PROP VALUE:BYATOM MM_CHARGE 13 BEGIN
     0.5673000000   -0.7019000000    0.5673000000    0.5673000000    0.4300000000   -0.8600000000 
     0.4300000000    0.4300000000   -0.8600000000    0.4300000000    0.4300000000   -0.8600000000 
     0.4300000000 
END
PROP VALUE MM_DIPOLE 4 BEGIN
     0.2268229133   -2.2740047743   -2.9665827261    3.7447509154 
END
PROP VALUE MM_ENERGY 20 BEGIN
    -7.7558339983   29.5682430895    4.6065803697    1.6326060451       0.0000000       0.0000000 
        0.0000000       0.0000000 -119.0114653273   77.6053228426   -2.0453176999   -0.1118033180 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000 
END
PROP VALUE MM_TOTAL_CHARGE =       1.000000000 
PROP VALUE:BYATOM MM_VDWRAD 13 BEGIN
     1.3068992523    1.9450000000    1.3068992523    1.3068992523    1.3068992523    1.8784490449 
     1.3068992523    1.3068992523    1.8784490449    1.3068992523    1.3068992523    1.8784490449 
     1.3068992523 
END
PROP STRING MOLABS 217 BEGIN
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
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   " A "
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   " A "
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   " A "
END
PROP VALUE MOMENT_I 3 BEGIN
    39.2592195239  383.4241833966  392.5274262815 
END
PROP VALUE MOMENT_I_cm 3 BEGIN
     0.4293934623  0.043966064036  0.042946431437 
END
PROP VALUE MO_ENERGY 217 BEGIN
   -20.7788806220  -20.7777586050  -20.7135926950  -20.7054340530   -1.6020063480   -1.5999413431 
    -1.5291329134   -1.4903290762   -0.9816987464   -0.9685913126   -0.9578089030   -0.9568566221 
    -0.9174907006   -0.7975704937   -0.7614127106   -0.7466548141   -0.7366963785   -0.6819829083 
    -0.6732193448   -0.6635333660 -0.031475401842 -0.017033499795  0.018625900719  0.043737221838 
   0.052923165401  0.054715616355  0.069781592072  0.072952760296  0.081975953159  0.097553759218 
     0.1088096261    0.1180385658    0.1362457889    0.1440627587    0.1531696715    0.1771868157 
     0.1810333175    0.1971148747    0.2296538887    0.2381580204    0.2582252587    0.2715979580 
     0.3134239484    0.3771059407    0.4645966634    0.4870153839    0.4949493061    0.5136145613 
     0.5249255731    0.5259149137    0.5427168539    0.5559165212    0.5805365841    0.5846307611 
     0.6399122662    0.6427856696    0.7190897822    0.7253475955    0.7333330279    0.7458198329 
     0.7524893477    0.7618161499    0.7735005623    0.7934357801    0.8292826276    0.8384973391 
     0.9119828650    0.9133864463    0.9267401227    0.9756144589    0.9871787161    1.0055403665 
     1.0888071070    1.1163461388    1.1298720472    1.1431425527    1.1673214840    1.1840153710 
     1.2036885954    1.2175457757    1.2872512555    1.2981137656    1.3393924523    1.3611838388 
     1.3824159384    1.4275081401    1.4331094820    1.4552681194    1.4649271749    1.4700723823 
     1.4858050374    1.6714251067    1.6996617302    1.7005410203    1.8276788149    1.8481468554 
     1.8605960811    1.9127912843    1.9601643188    2.0002633455    2.0421036685    2.1008466677 
     2.1137647661    2.2020923752    2.2415586517    2.2614016406    2.2652685601    2.2841352053 
     2.3168069847    2.3483972363    2.3577139089    2.4787476074    2.4969292247    2.5402471466 
     2.5595567819    2.6467805098    2.6881300811    2.7705393706    2.7745999040    2.8520493867 
     2.8792584775    3.0324221468    3.0484184558    3.0571832673    3.1145809582    3.1353091610 
     3.7563876457    3.7623253126    3.8015445055    3.8054871994    3.8498291971    3.8543019868 
     3.8904607061    3.8914829868    3.9753992490    3.9855647997    4.0910778919    4.0934788565 
     4.1385180881    4.1628670345    4.2447863292    4.2520060816    4.2621556837    4.2784848687 
     4.3574793017    4.3595383109    4.3706798915    4.4462202861    4.4570399258    4.4788897839 
     4.4900510432    4.4944987738    4.5015386579    5.3358540008    5.3473362019    5.3739887333 
     5.4024450794    5.4296465459    5.4551510177    5.4609299036    5.4653278718    5.4822548785 
     5.5072519029    5.5109449916    5.5361791021    5.5560877102    5.5824912992    5.6329799233 
     5.6787796572    5.7197287928    5.7565742960    5.7590492668    5.8290765620    5.8763522176 
     5.8823980082    5.8887163938    5.8979043022    5.8992622695    5.9236219862    6.0094948392 
     6.1977052364    6.2132181734    6.2218324273    6.2539642467    7.2237184792    7.2437611776 
     7.2516842086    7.3105811966    7.3252981030    7.3811798152    7.4075184714    7.4168502594 
     7.4285321336    7.4381367371    7.4451772283    7.4779403658    7.5372328212    7.6307073896 
     7.6508028613    7.6929616731    7.7037368213    7.7700999763    7.7742540097    7.8060785874 
     7.8210363145    7.8441043249    7.8510776142    8.0053490622    8.0499947645    8.0919762627 
     8.1584026400    8.2416838823    8.2832711272   51.4538368470   51.4878434250   51.5496498070 
    51.5801473900 
END
PROP VALUE:BYATOM MULCHARGES 13 BEGIN
     0.2915960345   -0.8208762921    0.6415030270    0.6337054480    0.3070566355   -0.5210169367 
     0.3054266317    0.6396896596   -0.8509485340    0.2910211696    0.3062374351   -0.5181346854 
     0.3039569963 
END
MULLIKEN
         0.29159603     -0.82087629      0.64150303      0.63370545      0.30705664     -0.52101694
         0.30542663      0.63968966     -0.85094853      0.29102117      0.30623744     -0.51813469
         0.30395700
PROP VALUE MULL_ATOMCLASS 37 BEGIN
     9.0000000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000    4.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000 
END
PROP VALUE MULL_BONDCLASS_O_H 18 BEGIN
     6.0000000000    6.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
    18.5880476453   13.3531633471   11.5664643522    7.1375869269    5.7041347122   47.6717788888 
     4.9775212826    4.4887497110    4.1045607347   11.2686355064   11.0908846942   11.0202774053 
END
PROP VALUE:ATOMPAIR MULL_BONDORDER 15  3 BEGIN
    1   2    0.9323186181 
    2   3    0.2889688856 
    2   4    0.4602318990 
    2   6    0.1953642007 
    2   9    0.1528221220 
    3   9    0.2518370142 
    4   6  0.068795619448 
    5   6    0.9189194623 
    6   7    0.9228028482 
    8   9    0.4509245001 
    8  12  0.067446085484 
    9  10    0.9320818817 
    9  12    0.1975257935 
   11  12    0.9200394931 
   12  13    0.9232206197 
END
PROP STRING:TAGGED MULL_WHATOMTYPES 2  2 BEGIN
 "H"   "9"
 "O"   "4"
END
PROP STRING:TAGGED MULL_WHBONDTYPES 2  2 BEGIN
 "H_O_s"   "3"
 "O_H_s"   "3"
END
PROP VALUE MULTI_STEP_ENERGIES 4 BEGIN
     2001.0000000 -304.5743489732    2002.0000000 -304.5743489732 
END
PROP VALUE MX_DELANG =      -2.280032140 
PROP STRING MX_DELANG_NAME = "HO1b-O1-HO1d"
PROP VALUE MX_DELBND =     0.02595223452 
PROP STRING MX_DELBND_NAME = "HO3b-O3"
PROP VALUE MX_DELBNH =     0.02595223452 
PROP STRING MX_DELBNH_NAME = "O3-HO3b"
PROP VALUE NUMBASISFN =       217.0000000 
PROP VALUE NUMELECTRONS =       40.00000000 
PROP STRING:STATIC OPTAT 1 BEGIN
   "HF/6-311+G(2DF,2P)"
END
PROP VALUE:STATIC OPTENERGY =      -304.5743490 
PROP VALUE:STATIC ORIGINAL_ATOM_COUNT =       13.00000000 
PROP VALUE:BYATOM:STATIC ORIGINAL_COORDS 13  3 BEGIN
     0.8989949850   -1.5487108840   -1.0632982340    0.4856015370   -0.6900509660   -0.9829504860 
  -0.081832154000   -0.5241157310  0.046025756000    0.1859326110   -0.2356956570   -1.9559473500 
    -0.7071864450 -0.091375256000   -3.6090325410   -0.1274960630    0.3274422590   -2.9681913170 
     0.5268887230    0.8553454710   -3.4329479040   -0.1639969290    0.1884935470    1.9834463540 
    -0.6025144960   -0.3459667980    1.1033885320   -1.5260005950   -0.5776147220    1.1782105770 
     0.6096889980    0.2552806470    3.6812174200    0.3740749730    0.7453512800    2.8896760280 
     0.1278448530    1.6416168110    3.1304031670 
END
PROP STRING ORIGINAL_CRCS_CONSTRAIN = "a0152fb9"
PROP STRING ORIGINAL_CRCS_FROZEN = "45035e2a"
PROP STRING ORIGINAL_CRCS_HESS = "4796de85"
PROP VALUE OVALITY =       1.392279422 
PROP STRING PREFERENCE_KEYWORDS 1 BEGIN
   "MM:CONF_SELECTION_RULE=12"
END
PROP VALUE PROP_ISOTOPES 0  2 BEGIN
END
PROP VALUE PROP_KEYWORDS =       0.000000000 
PROP STRING PROP_RCS = "OK"
PROP VALUE PRUNE_VERBOSE =      -1.000000000 
PROP VALUE QC0_TIME 1  2 BEGIN
   307.4000000000  154.7910788059 
END
PROP VALUE QC2_TIME 1  2 BEGIN
   276.8500000000  139.5974600315 
END
PROP STRING QCBUILDTAG = "Mar 29 2024"
PROP VALUE QC_ENERGY_LIST 1 BEGIN
  -304.5743489742 
END
PROP VALUE QC_OPTCYCLES =       14.00000000 
PROP VALUE QM_DIPOLE 3 BEGIN
     0.1470271260    0.6429895968   -0.1760855795 
END
PROP VALUE QM_OCTPOLE 10 BEGIN
  -148.9175011686 -219.2271987679 -106.3061392425 -170.3949766295   -7.4197206166   39.6045008774 
   -21.0383949485  109.3130002912  113.7258598591  389.6221753973 
END
PROP VALUE QM_QUADPOLE 6 BEGIN
   -53.5498443733  -44.1755124532   97.7253568265    2.4692875880    3.9873843521   13.3642433909 
END
PROP VALUE Q_MINUS_MUL =     -0.8509485340 
PROP VALUE Q_PLUS_MUL =      0.6415030270 
PROP VALUE RMS_TORSION_CHANGE =       0.000000000 
PROP VALUE SCF0_TIME 1  2 BEGIN
     3.1231830000    1.5674898624 
END
PROP VALUE SCF_CTIME =       3.123183000 
PROP VALUE SCF_ITERS =       2.000000000 
PROP VALUE SCF_WTIME =       1.567489862 
PROP VALUE SYM_ORD =       1.000000000 
PROP STRING SYM_STRING = "C1"
PROP VALUE S_ROT =     0.02708901012 
PROP VALUE S_ROT_0 =     0.02708901012 
PROP VALUE S_TOT =     0.08849473539 
PROP VALUE S_TOT_0 =     0.08849473539 
PROP VALUE S_TRAN =     0.03878183959 
PROP VALUE S_TRAN_0 =     0.03878183959 
PROP VALUE S_VIB =     0.02262388567 
PROP VALUE S_VIB_0 =     0.02262388567 
PROP VALUE THERMO 10 BEGIN
    67.6757747327   47.3303238101    0.8887220600    0.8887220600    3.6693283997  0.038781839595 
   0.027089010119  0.022623885673    2.9807884560    2.9807884560 
END
PROP VALUE THERMO_INFO =       11298.14999 
PROP VALUE THERMO_PRESS =       1.000000000 
PROP VALUE THERMO_TEMP =       298.1499939 
PROP VALUE TOTAL_MASS =       73.05008500 
PROP VALUE TOT_ELECTRONEG =      0.3475043839 
PROP VALUE TOT_HARDNESS =      0.3160289821 
PROP VALUE VIBS_CLAMP =       9.000000000 
PROP VALUE VIBS_CLAMP_0 =       9.000000000 
PROP VALUE WEIGHT =       73.06800000 
PROP VALUE WEIGHT_ISO =       73.05008500 
PROP VALUE ZEROPOINT =       67.67577473 
PROP VALUE drvTime 1  2 BEGIN
     8.1300000000    4.0872449875 
END
PROP VALUE TOTAL_WALL_TIME =        4.9872
