 Spartan Properties Archive 132
    
PROP VALUE ARCCHARGE =       0.000000000 
PROP VALUE ARCMULT =       1.000000000 
PROP VALUE:BYATOM ATOMIC_CPK_AREA 21 BEGIN
     4.9542138115   12.5224620056   13.7066318175    5.6256747380   13.8052262781   13.7770584381 
     6.0256930194    5.3313391526    5.3398295577    5.3261926928   12.2806103608   12.2944807557 
    10.5833435652    8.1127550306    8.7442555590   14.1083128770    6.4164292584   19.4115999319 
     5.3851061872    5.4326046088    5.4145514791 
END
PROP VALUE:BYATOM ATOMIC_CPK_VOLUME 21 BEGIN
     1.4826047737   14.7397920782   14.9491529052    9.4383204616   14.9696323654   14.9658499183 
    11.5388108935    1.5146553087    1.5188920038    1.5120891468   16.7590571266    7.1473186759 
     7.1911192902    3.4421869078   15.5454648532    7.4726063029    4.0178167702   21.0109402103 
     1.5415508913    1.5654399581    1.5563460666 
END
PROP STRING CALCULATION_CPUTARGET = "P4e"
PROP STRING CALCULATION_EXE_PATH = "/Volumes/MacintoshiMac HD - Data/Applications/Spartan 24 1.2.0.app/Contents/SharedSupport/P4e"
PROP STRING CALCULATION_EXE_TIME = "2024-06-21 16:00"
PROP STRING CALCULATION_PRODNAME = "SPARTAN'24"
PROP STRING CALCULATION_RELEASE_TAG = "int23e_"
PROP STRING CALCULATION_RELEASE_VERSION = " 1.2.0int23e_"
PROP STRING CALCULATION_TARGET = "x86/macOS"
PROP STRING CALCULATION_VERSION = " 1.2.0"
PROP STRING CALC_MACHINEHOSTNAME = "NGiMac-2.local"
PROP STRING CALC_START_TIMESTAMP = "Mon Apr 21 13:37:08 2025"
PROP STRING CALC_START_TIMESTAMP2 = "2025-04-21 13:37:08.260"
CHELP
         0.16267277     -0.10751883     -0.29701831     -0.13220206     -0.19447268    -0.037026654
         0.36801005      0.14679334      0.13115536      0.17881216      0.63590110     -0.50526201
        -0.57547960      0.43395305      0.85813164     -0.52150074     -0.42338367     -0.83050929
         0.22530919      0.25559788      0.22803730
PROP VALUE CHELP_INFO =       1025.501000 
PROP VALUE CHELP_LINDEPS =       0.000000000 
PROP VALUE CHELP_PRMS =       2.160500299 
PROP VALUE CHELP_RMS =       2.160500299 
PROP VALUE CORR_ENERGIES 1 BEGIN
  -648.4885287708 
END
PROP VALUE CPKAREA =       194.5983711 
PROP VALUE CPKVOLUME =       173.8796469 
PROP VALUE C_ROT =       2.980788456 
PROP VALUE C_ROT_0 =       2.980788456 
PROP VALUE C_TOT =       42.32526997 
PROP VALUE C_TOT_0 =       42.32526997 
PROP VALUE C_TRAN =       2.980788456 
PROP VALUE C_TRAN_0 =       2.980788456 
PROP VALUE C_VIB =       36.36369306 
PROP VALUE C_VIB_0 =       36.36369306 
PROP VALUE DELANG_STATS 1  6 BEGIN
    -5.676580E-08   8.5816562E-07   1.2695375E-06   1.2682678E-06   3.6469832E-06   64.0000000000 
END
PROP VALUE DELBND_STATS 1  6 BEGIN
    -6.838211E-07   6.8382106E-07   6.8946016E-07   8.8000332E-08   -8.295525E-07   21.0000000000 
END
PROP VALUE DELBNH_STATS 1  6 BEGIN
    -5.843230E-07   5.8432298E-07   5.8526064E-07   3.3116146E-08   -6.226553E-07    8.0000000000 
END
PROP VALUE DELBNX_STATS 1  6 BEGIN
    -7.450507E-07   7.4505066E-07   7.4638726E-07   4.4648215E-08   -8.295525E-07   13.0000000000 
END
PROP VALUE DELDIH_STATS 1  6 BEGIN
    -4.099630E-07   2.0635386E-06   2.2647418E-06   2.2273271E-06   -4.051060E-06   11.0000000000 
END
PROP VALUE DIPDERIV 63  3 BEGIN
   0.072606098845  0.045553431082 -0.007850750760  0.047048204561  0.019679992297  0.018137243575 
  -0.013779879316  0.020525552829    0.1210170756  0.032101100636    0.2079662613  0.015684123583 
  -0.049781836262    0.1336466811 -0.036699294082  0.034926304459  0.012321498509 -0.078007914036 
    -0.3907033400 -0.040297290850  0.023213478219   -0.2187000953  0.027435503157 -0.050600220446 
  -0.002488027697 -0.026600251124   -0.1212669871   -0.3305812941   -0.2887512825 -0.005327530467 
    -0.1808309925   -0.5113278764  0.001538880731 -0.072056665332 -0.019699262631 -0.011395032398 
     0.1058323857 -0.048073722743  0.058804439857  0.021961031151   -0.3131108533  0.004153609851 
   0.043529701082  0.006590434555   -0.1274101263    0.1511766726 -0.014339652511  0.031804551174 
   0.016004528541    0.1736006307 -0.011653615484  0.055794035469 -0.027044878357 -0.080029358346 
     1.2629963288   -0.1895163250 -0.029234001329  0.077853051050    0.3083306796  0.021832764922 
     0.2158931750 -0.045730690392    0.1044868759 -0.089105949033  0.003038728803 -0.038910499185 
   0.015112287483  0.065232267282  0.008924783277 -0.042441333753  0.008527928565    0.1226934059 
   0.014864790950 -0.075618836786 -0.005436192641 -0.084855510240 -0.035034114864  0.002760811055 
  -0.013618022113  0.005179676388    0.1201947780  0.055326488755  0.060595196823 -0.026568975934 
   0.048837442133 -0.014634623028  0.019185866070 -0.022670096969  0.024997597947    0.1257475236 
     1.5297264753  0.053568835608    0.2230352382    0.1554910389    1.9887272635 -0.082103735855 
     0.2298848830   -0.1425043056    0.3891165984   -1.1525422925 -0.065309566474   -0.1393811509 
    -0.2101058358   -0.7721484602 -0.036579765508   -0.1422703300 -0.005719408898   -0.3717436813 
    -0.5315447831    0.3330997146 -0.046154207934    0.2955649830   -1.3174717377    0.1208435612 
  -0.059727495813    0.1626894733   -0.4050944543    0.2087586537 -0.080457176797 -0.022684915901 
  -0.017830374578    0.4081555964 -0.003541938304 -0.028149565896 -0.024206701640    0.3454915370 
     2.0048030561 -0.071244292152 -0.098646163070    0.1816851710    0.3222731813   -0.1068220848 
    -0.7727649378  0.028600905326    1.4902910667   -0.7471230064  0.033025208612   -0.1887606815 
  -0.014855640876   -0.3077017039  0.044397341880    0.2753686061 -0.013023578859   -1.0119226012 
    -2.0476366839    0.1423656512    0.3513401858 -0.044477596264   -0.2921203816    0.1014031497 
     0.3697038817  0.048525531495   -0.6614886899   -0.2774356686 -0.006620876572   -0.1286216894 
  -0.090904736993  0.003816224808 -0.062699515207   -0.1370719665 -0.032398094158 -0.044514458953 
  -0.029909114253  0.015679175621  0.040441158369  0.027500317892  0.089272706576 -0.001174125154 
   0.081236098503 -0.009655695012 -0.005489194895  0.097255153787  0.004449591639 -0.008393836853 
  -0.012359536508  0.011769127023 -0.045577796841  0.008523685285 -0.048153572121  0.075743457586 
   0.061134920614 -0.019112772894  0.001647420761  0.037644099633  0.011609891031  0.094274079439 
  -0.007822049379  0.076777839828  0.023580173929 
END
DIPOLE
          1.5229457     0.089537418      -1.3134937
PROP VALUE DIPOLE_MAG =       2.013118565 
PROP VALUE DIPOLE_VEC 3 BEGIN
     1.5229457415  0.089537418296   -1.3134936902 
END
PROP STRING DO_QSAR = "STARTED"
PROP VALUE:BYATOM EPN_AU 21 BEGIN
    -1.0926237447  -14.7182034251  -14.7245724181  -14.7085973400  -14.7242380143  -14.7163446726 
   -14.6571596092   -1.0936516729   -1.0895024211   -1.0881936980  -14.5930710915  -22.3220486411 
   -22.2560438438   -0.9454701551  -14.6064792723  -22.3317900133  -22.2620169521  -14.7350386932 
    -1.1056874413   -1.0966167124   -1.0984461686 
END
PROP VALUE EPN_O =      -22.33179001 
PROP VALUE:BYATOM ESPCHARGES 21 BEGIN
     0.1626727653   -0.1075188283   -0.2970183141   -0.1322020592   -0.1944726804 -0.037026653890 
     0.3680100541    0.1467933415    0.1311553610    0.1788121617    0.6359011038   -0.5052620096 
    -0.5754796021    0.4339530540    0.8581316422   -0.5215007432   -0.4233836687   -0.8305092891 
     0.2253091880    0.2555978802    0.2280372967 
END
PROP VALUE EST_POLARIZ =       53.26193755 
PROP VALUE E_HOMO =     -0.3300112597 
PROP VALUE E_KCAL =      -406932.7515 
PROP VALUE E_LUMO =     0.01557716163 
PROP STRING FREQAT 1 BEGIN
   "WB97X-D/6-31G(d)//WB97X-D/6-31G*"
END
PROP VALUE FREQ_CLAMP_HVIB =      0.5000000000 
PROP STRING:VIBS FREQ_LAB 57 BEGIN
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END
PROP VALUE:VIBS FREQ_MODES 57  63 BEGIN
  -0.010259405477  0.001473968362 -0.012308351939 -0.002220357853  0.004864244959 -0.013469266244 
   0.016468219412  0.012825870507 -0.012044643162 -0.003876826050  0.016071677597   -2.178175E-05 
   0.010029860900 -0.003215201138 -0.031327411843  0.019252636315   0.00076854443 -0.031396565393 
   0.004872702429  0.020388072955  0.001947094008  0.011856373765 -0.012799534601 -0.045023261906 
   0.028136552321 -0.005045649522 -0.044889351590  0.022871336925  0.016712029867 -0.007896058782 
  -0.011412933875  0.021295608402   0.00025747302  0.013366396987  0.018470303215   -0.1139722669 
  -0.048542665653  0.030818912499    0.1397883410 -0.048331579359  0.032618977475    0.1147541261 
   0.003294990450 -0.037596085083  0.009432823535  0.002573914151   -0.1305671125   0.00039450054 
   0.002375165616  0.040428455238  0.023751583939  0.002882788717  0.010735523299  0.007971100344 
   0.003991726145 -0.033751184897  0.015001305850 -0.004302723677  0.042026876147 -0.051641173132 
   0.007935506882  0.057714508361  0.056484843557 
   0.014125962000  0.021832880835  0.050724500194 -0.001223562454  0.011006626228  0.028841627402 
  -0.038275793055 -0.017146121540 -0.026732600894  0.003971686618 -0.020237545507 -0.008769478707 
  -0.026058753607  0.028572584909  0.042567438816 -0.043489279048  0.014785979642  0.011757577339 
  -0.013958527072 -0.033470571871 -0.031302649971 -0.030532873340  0.052558931815  0.076377777315 
  -0.062297679370  0.027578092093  0.019779968975 -0.054645575779 -0.028656001194 -0.046235327212 
   0.024953835106 -0.035283371031 -0.011258455962  0.031053030450 -0.056285131233 -0.031935949715 
   0.042092525878 -0.019797152502  0.013605136428  0.057125920158 -0.032472577101  0.010486268379 
   0.005852160479  0.022429840758   -0.0007865460  0.038248506778 -0.023548100798 -0.013077843589 
  -0.017516160206 -0.051037379356 -0.032956413881 -0.022331958184    0.1731005828  0.055219969494 
   0.021879539623    0.1848291493  0.095025651261   -0.1317489480    0.2188313218 -0.007646638720 
   0.012604425271    0.2350031005    0.1141127678 
  -0.015053037992 -0.003104522480  0.016371658342 -0.014239771960 -0.003779686642  0.010439862395 
  -0.013473783097 -0.002956584576   -0.0005837407 -0.006411176659 -0.006351887947 -0.027420790193 
  -0.021603635869   0.00083387666  0.044697255747 -0.020363563292   0.00016704531  0.038612339972 
  -0.005124055587 -0.006660811756 -0.030441712309 -0.027630710442  0.004962423581  0.077391042693 
  -0.025115839171  0.002733167803  0.067045056184 -0.014029639099 -0.002827094764  0.001747460568 
  -0.006900646964 -0.005827312757 -0.043131891233  0.010073471864 -0.010581238493   -0.1218850474 
  -0.029543039154  0.001379669787  0.047525957811 -0.026776142866   0.00082823740  0.024103334002 
   0.027403418481  0.022198797307  0.015081895382  0.075491757382    0.1164011456  0.013765146753 
  -0.009053390719 -0.021820020099 -0.027052293551  0.006584486854 -0.083498017465  0.071934554302 
   0.033228649010 -0.023153337081  0.089020776757  0.022813960186   -0.1420041596    0.1819699589 
  -0.048364698828   -0.1699763468 -0.009515115196 
  -0.057793257954  0.020197526697    0.1841777124 -0.036566227184  0.015899310908    0.1104495394 
   0.023299231034  0.004921626721   -0.1003004697 -0.021022295555  0.019567060104  0.033996999057 
  -0.022909206355  0.007069136288  0.086450074139  0.011457926614 -0.001403809560 -0.040130078763 
   0.003710316911  0.017305615614 -0.040045868661 -0.036239700582  0.005301731506    0.1537663696 
   0.026657751076 -0.010940888961 -0.078859876060  0.044677614191  0.001047517503   -0.1748710713 
  -0.025724696415  0.023996402155  0.006035201486 -0.031058655221  0.034715079651  0.026420609606 
  -0.021476286494  0.009803084721 -0.069315725704 -0.026092161974  0.015053752069 -0.084948903362 
   0.031048954252 -0.033888619394 -0.002564988402  0.071081213290 -0.074216524857 -0.016900257268 
   0.001421852877  0.026071532118 -0.024408207883  0.012301349572 -0.040418973103  0.044255130603 
   0.039032323685 -0.072982951006  0.073793468137  0.011656301287 -0.031300611651  0.026947197286 
  -0.028225551227 -0.024173000572  0.067764958946 
   0.001403259122  0.002723344871  0.003339802931  0.001704362988  0.002767366689  0.002938203172 
   0.002925234399  0.002099950377   0.00059655230  0.001074547144  0.002851993348  0.005668456041 
   0.003086608252  0.001943712658 -0.001931087275  0.003758409447  0.001822914502 -0.003908230867 
   0.001530017423  0.002662888755  0.005410222102  0.003626930831  0.001189071846 -0.005023379003 
   0.004673477327  0.001310943682 -0.009163151340  0.003369552788  0.001960951193 -0.001386561311 
   0.002191262060  0.002474595237   0.00093111384  0.002410084432  0.002993268410   0.00067388380 
   0.004420416792  0.001846283193 -0.007632593146  0.005693485435  0.001117671403 -0.011777118164 
  -0.003462335480  0.003840637526 -0.003725623112 -0.011075469729 -0.048475981593 -0.006786345050 
   0.001812551146  0.008926999959  0.004314901777 -0.007517244227  0.024502199514  0.003865027083 
   0.007587739798    0.5532009391 -0.051166704420   -0.2018387181   -0.2087437705    0.5025843064 
     0.1510911141   -0.3373008332   -0.3949621872 
  -0.006864397967  0.007683356897    0.1201086732 -0.001919079788  0.002769618831  0.081819440440 
   0.015176390515 -0.015928931841 -0.055202659258 -0.002899218108 -0.001227813672  0.082499952439 
   0.011809803648 -0.004853463465 -0.008387011287  0.023984214506 -0.016863365370   -0.1015615415 
  -0.003485118290 -0.006533913168  0.049253935532  0.015348280562 -0.002965489618 -0.025688201017 
   0.038951793174 -0.024743348574   -0.2004326824  0.023737200049 -0.022501047030   -0.1114701763 
   0.020217688699 -0.011256735708 -0.008448618961  0.039897322636 -0.016829589789 -0.098070856516 
   0.027318352411 -0.014061659895 -0.036794950112  0.048256669805 -0.024439491628   -0.1325281375 
  -0.034301297982  0.021512672104  0.038559437908 -0.081059446442  0.053856502989  0.053442455509 
  -0.004996123526 -0.004100840426  0.061868452832 -0.012109038630  0.010526535450 -0.015560416257 
  -0.045067190711  0.008172651693 -0.046292884150  0.014056010446  0.010382373008 -0.021898585037 
   0.014427250722  0.009247530898 -0.021250583035 
     0.1038683244  0.038694837229  0.015502930938  0.063457539477  0.023234627784  0.013527344970 
  -0.039906602999 -0.010027921704  0.007612457855  0.054822115147 -0.026223928699  0.030900227014 
   0.016138257908  0.064896199411 -0.018792539212 -0.034125253151  0.046101037993 -0.014789305375 
   0.017923392380 -0.046987649660  0.020325920094  0.025210528822    0.1126330762 -0.042834519263 
  -0.065386130094  0.068187440231 -0.032819743935 -0.088363623531 -0.034788294667   0.00093819871 
  -0.001147764585  0.010628176737  0.006797840789 -0.003285693262    0.1135681291 -0.010010847366 
    -0.1046787336 -0.054912941533 -0.016129587196   -0.1735640177  0.006060611740 -0.047367619758 
   0.016827359350 -0.036713526443  0.003329361768  0.005649395476   0.00052109187  0.010573423508 
   0.020962651103   -0.1014943466   0.00076543591  0.024500088788  0.009176786215 -0.014743903017 
   0.014267640056  0.036515487267 -0.028130607478 -0.005894655256  0.019056505118 -0.025579528802 
   0.070153472045  0.019428809651 -0.011622807993 
  -0.027541790324  0.005724946539  0.048968986336 -0.028945163979  0.005217707375  0.051509873432 
  -0.028112682862  0.016655463793    0.1081113679 -0.039487825630  0.013847150750    0.1194342014 
    0.00097591849 -0.011027230467 -0.097363317818 -0.003918180733   -0.0008237600 -0.025522004384 
  -0.017073632220  0.013488412863  0.071576124111  0.026641095468 -0.030979727553   -0.2374859324 
   0.013576643273 -0.011339716813 -0.092504852907 -0.034088219446  0.019296023363    0.1375725981 
  -0.018768387214   -0.0006786079  0.039526842366 -0.004067310690 -0.025674709919 -0.024013374743 
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    -0.0001633015   0.00014586792   -4.858435E-05   2.1897018E-05   -2.348315E-05   6.9907127E-06 
    0.00015045121   6.9322952E-05   1.5341078E-05   0.00094739629   6.9174520E-05   0.00016516265 
    -0.0001133358   -2.486333E-05   -4.350837E-06   1.6492488E-05   8.0586827E-06   -6.734674E-06 
    -0.0001839112   5.9980982E-06   -2.501470E-05   -1.989369E-05   -1.316588E-05   8.0786402E-05 
    0.00036161999   -6.883078E-05   -0.0004450202   -1.541680E-05   -0.0001222592   -5.622456E-05 
    -7.570640E-05   0.00030915260   -0.0003102526 
   0.088339974790   -0.1965041698  0.036629817200 -0.008443244943  0.016084407811 -0.003216418473 
  -0.031174610191  0.063191975226 -0.012148778864   0.00089926851   -6.618527E-05   0.00016832800 
   0.025316817767 -0.004520995959  0.005188822714  0.020655389176  0.026341641068  0.001103519120 
  -0.002850795386 -0.002574155682   -0.0001954403   -0.2848838680  0.028027881460 -0.056050491116 
    -0.2049362136   -0.2918150883 -0.007847741920    0.3411679902   -0.7147117131    0.1352459617 
    -0.0004108926   -1.874665E-05   -7.974960E-05   0.00012828588   -5.373099E-06   2.6092571E-05 
    0.00011999468   8.8135143E-05   1.3318243E-05   0.00070503326   0.00031323484   0.00010035717 
    0.00012701914   5.5256061E-05   0.00015381946   -1.895810E-05   -1.972914E-05   -3.568511E-05 
    0.00043138802   6.0793557E-05   -1.704562E-05   -2.059298E-05   5.0937003E-05   -3.556508E-05 
    0.00038567382   -3.237843E-05   -0.0002192612   -0.0001298019   -0.0001865941   -0.0001431884 
    6.6802551E-05   -0.0004045424   0.00038923473 
    -0.3471228352    0.7912200561   -0.1458298716  0.030039504905 -0.070264418895  0.012797306607 
  -0.003095900276  0.005518318252 -0.001129159896 -0.002838040166   1.2606477E-05   -0.0005335374 
   0.032537695858   -0.0001798862  0.006087526739  0.003746142565  0.007612360940   -9.150146E-05 
    -0.0005900111   0.00029024412   -0.0001269991   -0.3480423100  0.027673560167 -0.067783146049 
  -0.046852251890 -0.070449848711 -0.001395023810  0.029788480547 -0.061372103140  0.011718345861 
    0.00058891977   -0.0007583379   0.00018484926   3.6949486E-05   0.00019063059   -9.687087E-06 
    -0.0004740004   -0.0001102394   -6.676703E-05 -0.001707364802   -3.581398E-05   -0.0002921763 
    -6.832920E-05   -1.493196E-06   0.00011854316   6.9945663E-06   -2.940535E-07   -4.895620E-05 
    0.00015134708   -3.020491E-05   -2.109207E-05   -2.198670E-05   2.7804849E-05   4.6370204E-05 
    0.00050550270   -6.049488E-05   -0.0004589245   -6.943191E-05   -0.0003004419   -0.0001742269 
    -3.439809E-05   6.6927884E-05   -8.382295E-05 
    6.1815310E-05  0.001124809859   -0.0001196753   0.00010280908   7.4497184E-05   8.6554953E-06 
    5.5215514E-05   -5.665351E-06   1.4732353E-05   0.00029503300   0.00049964999   6.0039558E-06 
    -4.716588E-05   2.4709097E-05   -1.019243E-05   -2.110512E-06   5.5656761E-06   -4.693898E-07 
    8.7280452E-07   -0.0001134218   1.4137080E-05   0.00028304504   -1.565712E-05   5.4719132E-05 
    6.9087709E-05   0.00014542381   -8.647933E-06   -7.680928E-05   0.00016021827   -2.517620E-05 
    -0.0009803650 -0.002533391572   3.6266242E-05   -0.0006695809   0.00037504695   -0.0001766355 
  -0.037335873739 -0.046171157996 -0.003157896052    0.6095840731    0.7494643206  0.052228502440 
    0.00011037118   -5.756712E-05   -5.509553E-05   -2.539888E-05   2.0216815E-05   2.2597301E-05 
    -4.952075E-05   3.4072043E-05   1.4740244E-05   -1.198065E-05   -1.256753E-05   -1.606503E-05 
    -0.0001363014   9.0754395E-05   0.00011512804   0.00028713076   0.00013678479   0.00012048382 
    -2.546042E-05   7.0240657E-05   -1.233164E-05 
END
PROP VALUE FREQ_QUALITY =       1.000000000 
PROP VALUE FREQ_SCALE =       1.000000000 
PROP VALUE:VIBS FREQ_VAL 57 BEGIN
    30.0578384533   90.0192430155   91.4436849589  106.9616676297  141.1970553997  148.0221100816 
   248.2644440964  279.4617874008  319.0852052653  367.3812792526  429.7850778103  437.9801996021 
   524.8565509946  536.3619636876  566.6194602645  592.7354331896  609.5712020017  651.6335626459 
   680.5254095132  728.3858331986  759.5036664830  789.6954936738  819.8525143251  859.1192391231 
   910.1806262704  953.1097972638  994.0340070522    1021.8547472    1044.9417650    1082.0299674 
     1086.0251522    1116.0577914    1182.0738979    1205.9869699    1236.0970145    1267.3019795 
     1286.1933921    1322.8140198    1359.7441391    1420.9939451    1434.2328891    1508.2921107 
     1511.2889139    1514.3512217    1557.6967797    1670.6895077    1699.8549238    1866.3440205 
     1910.4206054    3095.6098468    3176.9104615    3211.2468197    3220.1488604    3243.0220639 
     3248.9868011    3264.3996122    3793.2636632 
END
PROP VALUE GX_THERMO 6 BEGIN
   100.3911097713  104.7953156877    0.8887220782    0.8887220782    0.5924813854    0.9999823973 
END
PROP VALUE GX_ZPVE =       100.3911098 
PROP VALUE G_THERMO =       78.21320810 
PROP VALUE G_THERMO_0 =       78.21320810 
PROP VALUE HOMO_N =       47.00000000 
PROP VALUE H_ROT =      0.8887220600 
PROP VALUE H_ROT_0 =      0.8887220600 
PROP VALUE H_TOT =       107.1653795 
PROP VALUE H_TOT_0 =       107.1653795 
PROP VALUE H_TRAN =      0.8887220600 
PROP VALUE H_TRAN_0 =      0.8887220600 
PROP VALUE H_VIB =       4.404202711 
PROP VALUE H_VIB_0 =       4.404202711 
PROP STRING INITIAL_KEYWORDS 4 BEGIN
   "SOPT"
   "WB97X-D"
   "6-31G*"
   "FREQ"
END
PROP STRING INPUT_STRUCT_HASH1 = "1bb1a991c4fd934950f09fb2d76f1ffe"
PROP VALUE:VIBS IR_INTENS 57 BEGIN
     1.2213252421    4.8444817194    2.7912158632    0.4466223058  0.033863498855    1.7299228529 
     0.5418195202    1.0253413688    1.4204112648    1.3463111622    4.5006159925    7.2895068346 
     4.1712643618   12.2844867099    3.5659054381   21.6947725891   77.1194629059   33.1109544785 
    11.6923349314   57.9944452630   42.8872716869   26.7991610924    0.1176641370   15.6529752714 
     5.0540679353   32.0099319897    4.0709575822  0.078587681694   42.3899622426   13.7263805699 
     1.9603109276   97.5629351178   12.9363440573   39.4915308048  279.4797202157  449.2534734487 
    73.0882240753   10.7284845171    5.9793005441  130.0460439684  110.5736129410   12.3318487544 
    21.5898967306    4.3981406216   50.5377438485   19.7376986786   41.4310964113  382.7012747719 
   217.2585106613    1.6610526157    3.3278975667    6.8555494475    5.0547156499   10.3823538140 
     5.3310687548    3.7611719997   99.9894349534 
END
PROP VALUE IR_INTENS0 57 BEGIN
     1.2210252256    4.8432936321    2.7905220259    0.4465103612  0.033854335698    1.7294985180 
     0.5416869129    1.0250884356    1.4200577305    1.3459746691    4.4995176620    7.2877698078 
     4.1702085136   12.2814592529    3.5650203548   21.6894706584   77.1003993330   33.1028738933 
    11.6894333364   57.9803196522   42.8766065604   26.7921235153    0.1175660315   15.6487815750 
     5.0527807934   32.0020036905    4.0700762919  0.078566595753   42.3787923446   13.7228237259 
     1.9598914231   97.5378002310   12.9329672012   39.4801894246  279.4096232995  449.1398625529 
    73.0729647941   10.7263668587    5.9777841060  130.0155153922  110.5489894455   12.3287107792 
    21.5819729343    4.3995852008   50.5257410841   19.7328853683   41.4210498458  382.6070465874 
   217.2051881164    1.6606288565    3.3270603118    6.8538269145    5.0534450809   10.3797465038 
     5.3297398544    3.7602499277   99.9644710891 
END
PROP VALUE LOW_ATOMCLASS 37 BEGIN
     8.0000000000       0.0000000       0.0000000       0.0000000       0.0000000    9.0000000000 
        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_C_C 18 BEGIN
     8.0000000000    2.0000000000       0.0000000       0.0000000    6.0000000000       0.0000000 
    11.3456096339   16.1056275040    5.6461276559   10.8521128482   14.9819239816    6.0204645931 
    20.9857721446   29.7424149443   42.5480962651    3.9883779758    2.8197657533    1.9952024626 
END
PROP VALUE LOW_BONDCLASS_C_H 18 BEGIN
     7.0000000000    7.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
     7.6147038315    8.2834981992    6.4350043282    6.3401027602    5.7442674611    7.7310606909 
     5.2061160199    4.7199188439    4.2805277602    5.9156901248    5.4383574634    4.9996066189 
END
PROP VALUE LOW_BONDCLASS_C_O 18 BEGIN
     5.0000000000    2.0000000000    2.0000000000       0.0000000    1.0000000000       0.0000000 
     6.5064208333    8.4979013183    3.8569023405    8.0406011666   14.0215650117    3.3684728728 
    26.2425968832   51.8467514359  106.3422685384    2.9866225069    2.3217489718    1.8119696002 
END
PROP VALUE LOW_BONDCLASS_O_H 18 BEGIN
     1.0000000000    1.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
     0.9699187900    0.9407424592    1.0310141532    0.8137173877    0.6621359870    1.2289278994 
     0.5387915657    0.4384240653    0.3567532851    1.0629901842    1.0959579246    1.1299481317 
END
PROP VALUE:ATOMPAIR LOW_BONDORDER 56  3 BEGIN
    1   2    0.8854978038 
    1   4  0.029531369306 
    1   5  0.028348750509 
    2   3    0.1100687956 
    2   4    1.4226044546 
    2   5    1.5158257700 
    2   6  0.064287662402 
    2   7  0.065382851416 
    2   8  0.029203786425 
    2  11  0.061121621762 
    2  12  0.031510957817 
    3   4  0.062748685865 
    3   5  0.062435236459 
    3   6    1.5028183664 
    3   7    1.4489007577 
    3   9  0.030255159240 
    3  10    0.8900768320 
    3  17  0.073541775157 
    4   5  0.062131403779 
    4   6    0.1016855029 
    4   7    1.3611732694 
    4  11    1.0315024881 
    4  12  0.077400556232 
    4  13  0.057314848403 
    4  17  0.066275568695 
    5   6    1.4910494563 
    5   7    0.1011941226 
    5   8    0.8981146285 
    5   9  0.028511768074 
    6   7  0.068148789934 
    6   8  0.029041382134 
    6   9    0.8972185089 
    6  10  0.029066925438 
    7  10  0.031936669098 
    7  11  0.059097846959 
    7  15  0.057942236754 
    7  17    1.1440725805 
   11  12    2.1300327876 
   11  13    1.3447259279 
   11  14  0.030767678393 
   12  13    0.1881963341 
   12  14  0.026208749523 
   12  15  0.025451946443 
   13  14    0.8137173877 
   15  16    2.2173831688 
   15  17    1.2043867018 
   15  18    1.0782382857 
   15  19  0.025191704835 
   15  20  0.028229162379 
   15  21  0.026581102113 
   16  17    0.1711321230 
   16  18  0.081619875405 
   17  18  0.060846535682 
   18  19    0.9302064210 
   18  20    0.9127884503 
   18  21    0.9262001158 
END
PROP STRING:TAGGED LOW_WHATOMTYPES 5  2 BEGIN
 "C2"   "1"
 "C3"   "1"
 "Cx"   "7"
 "H"   "8"
 "O"   "4"
END
PROP STRING:TAGGED LOW_WHBONDTYPES 11  2 BEGIN
 "C2_C3_s"   "1"
 "C2_O_d"   "1"
 "C2_O_s"   "1"
 "C3_H_s"   "3"
 "Cx_Cx_a"   "6"
 "Cx_Cx_s"   "1"
 "Cx_H_s"   "4"
 "Cx_O_a"   "1"
 "Cx_O_d"   "1"
 "Cx_O_s"   "1"
 "H_O_s"   "1"
END
PROP VALUE LogP_GC =       1.176900000 
PROP VALUE MIN_VIBRATIONS =       0.000000000 
PROP STRING MOLABS 211 BEGIN
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
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   " A "
   " A "
   " A "
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   " A "
   " A "
   " A "
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   " A "
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   " A "
   " A "
   " A "
   " A "
   " A "
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   " A "
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   " A "
   " A "
   " A "
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   " A "
   " A "
   " A "
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   " A "
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   " A "
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   " A "
   " A "
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   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
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   " A "
   " A "
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   " A "
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   " A "
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   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
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   " A "
   " A "
   " A "
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   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
   " A "
END
PROP VALUE MOMENT_I 3 BEGIN
   437.2557277943  664.0283947788  994.9431352668 
END
PROP VALUE MOMENT_I_cm 3 BEGIN
   0.038553302172  0.025386944794  0.016943332340 
END
PROP VALUE MO_ENERGY 211 BEGIN
   -19.3256868560  -19.3208089660  -19.2659275930  -19.2567363050  -10.4441612440  -10.4321048210 
   -10.3801909950  -10.3290017570  -10.3227409200  -10.3211543980  -10.3146140210  -10.3141504390 
   -10.2996870640   -1.2209258620   -1.2130552043   -1.1247796921   -1.1202290112   -0.9752227847 
    -0.8818334752   -0.8763558204   -0.8354921321   -0.7692015279   -0.7286992452   -0.7153705330 
    -0.6591523045   -0.6201336560   -0.5863285864   -0.5794468513   -0.5757048273   -0.5741014312 
    -0.5562834684   -0.5457388839   -0.5367405365   -0.5279638315   -0.4944857100   -0.4926982621 
    -0.4853275690   -0.4714075409   -0.4617415933   -0.4512662546   -0.4440906727   -0.4111747799 
    -0.3949434631   -0.3626043884   -0.3570891670   -0.3442465357   -0.3300112597  0.015577161632 
   0.058888652449  0.096608835320    0.1330170709    0.1594204740    0.1780324970    0.2076748086 
     0.2242494379    0.2348442812    0.2478129313    0.2514222533    0.2621294758    0.2698613857 
     0.2827194292    0.3172167095    0.3320765438    0.3345170539    0.3522935119    0.3942636637 
     0.4035013607    0.4141148883    0.4321235383    0.4598869014    0.4735201000    0.5746919725 
     0.5856093947    0.5988063777    0.6155137618    0.6236215581    0.6318227811    0.6350128464 
     0.6487304800    0.6615227488    0.6720447315    0.6734156402    0.6845565768    0.6874776333 
     0.6921509338    0.7061912204    0.7185033068    0.7444578978    0.7567104939    0.7711630498 
     0.7735321904    0.8070046380    0.8314202171    0.8506084992    0.8748558973    0.8997768623 
     0.9068003515    0.9146687191    0.9217865468    0.9302155638    0.9427512134    0.9651109857 
     0.9697086263    0.9780721254    0.9992801287    1.0086002246    1.0196424796    1.0363750313 
     1.0435576017    1.0652159788    1.0870705228    1.0960344574    1.1122045427    1.1319323105 
     1.1569627150    1.1724103298    1.1882907484    1.2182898457    1.2381999475    1.2630221270 
     1.2994545671    1.3097523441    1.3482956863    1.3849891234    1.4096689964    1.4142902894 
     1.4498357670    1.4664107162    1.4822815316    1.5085252053    1.5122850762    1.5396069859 
     1.5494381730    1.5656053105    1.5708869240    1.5989526460    1.6114675319    1.6620939059 
     1.7366200843    1.7559601158    1.7690568606    1.7987222208    1.8336027297    1.8419972052 
     1.8712212325    1.8758917135    1.9088531960    1.9223761436    1.9374441703    1.9476612863 
     1.9611103907    1.9753649119    2.0018282218    2.0262246315    2.0458009413    2.0601976931 
     2.0655762024    2.0826025282    2.1111611135    2.1450104320    2.1666037018    2.1918524350 
     2.1991524130    2.2210773768    2.2335841473    2.2857467761    2.2926839099    2.3255831482 
     2.3558425071    2.3571433433    2.3787553272    2.4181348533    2.4424848747    2.4762810069 
     2.5031384958    2.5395704144    2.5746381388    2.5963765374    2.6724194209    2.6914904870 
     2.7058489062    2.7279515333    2.7512151871    2.7806811944    2.7854495413    2.8140525060 
     2.8480426443    2.8715611772    2.9239115471    2.9366467746    2.9954662638    3.0729680728 
     3.1051322286    3.1811535506    3.1918976421    3.2241282273    3.3474552067    3.5318030711 
     3.9698976010    4.1779522021    4.1845638288    4.1940742597    4.2222688921    4.2807803137 
     4.3239153861    4.4122734619    4.4909350151    4.5280563269    4.5937048578    4.7588412069 
     4.8789634954 
END
PROP VALUE:BYATOM MULCHARGES 21 BEGIN
     0.2070326562   -0.2017038003   -0.1974897082  0.015624288239   -0.1659702923   -0.1640779326 
     0.3352164144    0.1789642069    0.1830008509    0.1878681632    0.6010977015   -0.4917155564 
    -0.6014770660    0.4350648321    0.6246236689   -0.4544483762   -0.5275385459   -0.5925480350 
     0.2023300009    0.2293982081    0.1967483413 
END
MULLIKEN
         0.20703266     -0.20170380     -0.19748971     0.015624288     -0.16597029     -0.16407793
         0.33521641      0.17896421      0.18300085      0.18786816      0.60109770     -0.49171556
        -0.60147707      0.43506483      0.62462367     -0.45444838     -0.52753855     -0.59254804
         0.20233000      0.22939821      0.19674834
PROP VALUE MULL_ATOMCLASS 37 BEGIN
     8.0000000000       0.0000000       0.0000000       0.0000000       0.0000000    9.0000000000 
        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_C_C 18 BEGIN
     8.0000000000    2.0000000000       0.0000000       0.0000000    6.0000000000       0.0000000 
    11.3456096339   16.1056275040    5.6461276559   10.4934905813   14.0429486242    6.2495815029 
    19.0934733870   26.2783914224   36.4990864453    3.9883779758    2.8197657533    1.9952024626 
END
PROP VALUE MULL_BONDCLASS_C_H 18 BEGIN
     7.0000000000    7.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
     7.6147038315    8.2834981992    6.4350043282    6.4581769666    5.9589243122    7.5880862832 
     5.4988481008    5.0748288097    4.6839988446    5.9156901248    5.4383574634    4.9996066189 
END
PROP VALUE MULL_BONDCLASS_C_O 18 BEGIN
     5.0000000000    3.0000000000    2.0000000000       0.0000000       0.0000000       0.0000000 
     6.5064208333    8.4979013183    3.8569023405    6.5806169701    9.6922603711    4.2611992569 
    15.6306590425   26.8277644734   47.8468886026    2.9866225069    2.3217489718    1.8119696002 
END
PROP VALUE MULL_BONDCLASS_O_H 18 BEGIN
     1.0000000000    1.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
     0.9699187900    0.9407424592    1.0310141532    0.7478068666    0.5592151098    1.3372436716 
     0.4181848990    0.3127215390    0.2338553142    1.0629901842    1.0959579246    1.1299481317 
END
PROP VALUE:ATOMPAIR MULL_BONDORDER 30  3 BEGIN
    1   2    0.9071860795 
    2   3  0.089469941246 
    2   4    1.3915248393 
    2   5    1.4422317079 
    3   6    1.4282641309 
    3   7    1.4368677975 
    3  10    0.9175119067 
    4   6  0.086827705338 
    4   7    1.3781976133 
    4  11    0.9905604046 
    5   6    1.4354631701 
    5   7  0.085114666259 
    5   8    0.9282332567 
    6   9    0.9254845626 
    7  12  0.025009650483 
    7  16  0.033560050560 
    7  17    0.8318854545 
   11  12    1.8076392851 
   11  13    1.0734275699 
   12  13  0.056461941484 
   12  14  0.029916284100 
   12  15  0.026935533269 
   13  14    0.7478068666 
   15  16    1.9179140000 
   15  17    0.9497506606 
   15  18    0.9903809177 
   16  17  0.050613778836 
   18  19    0.9368965913 
   18  20    0.9136591940 
   18  21    0.9292053757 
END
PROP STRING:TAGGED MULL_WHATOMTYPES 5  2 BEGIN
 "C2"   "2"
 "C3"   "1"
 "Cx"   "6"
 "H"   "8"
 "O"   "4"
END
PROP STRING:TAGGED MULL_WHBONDTYPES 9  2 BEGIN
 "C2_C3_s"   "1"
 "C2_Cx_s"   "1"
 "C2_O_d"   "2"
 "C2_O_s"   "2"
 "C3_H_s"   "3"
 "Cx_Cx_a"   "6"
 "Cx_H_s"   "4"
 "Cx_O_s"   "1"
 "H_O_s"   "1"
END
PROP VALUE MX_DELANG =   3.646983229E-06 
PROP STRING MX_DELANG_NAME = "O3-C8-C9"
PROP VALUE MX_DELBND =  -8.295524780E-07 
PROP STRING MX_DELBND_NAME = "C8-C9"
PROP VALUE MX_DELBNH =  -6.226552953E-07 
PROP STRING MX_DELBNH_NAME = "C9-H9"
PROP VALUE MX_DELBNX =  -8.295524780E-07 
PROP STRING MX_DELBNX_NAME = "C8-C9"
PROP VALUE MX_DELDIH =  -4.051059702E-06 
PROP STRING MX_DELDIH_NAME = "O3-C8-C9-H3"
PROP VALUE:BYATOM NATCHARGES 21 BEGIN
     0.2665832206   -0.1851130258   -0.2687615894   -0.2122371286   -0.2551340439   -0.2040405517 
     0.3562144576    0.2509407169    0.2508682239    0.2601746686    0.8443074746   -0.6156135851 
    -0.7197123663    0.5110752549    0.8524633991   -0.5836554982   -0.5577307239   -0.7963369476 
     0.2627438135    0.2825914814    0.2603727696 
END
NPA
         0.26658322     -0.18511303     -0.26876159     -0.21223713     -0.25513404     -0.20404055
         0.35621446      0.25094072      0.25086822      0.26017467      0.84430747     -0.61561359
        -0.71971237      0.51107525      0.85246340     -0.58365550     -0.55773072     -0.79633695
         0.26274381      0.28259148      0.26037277
PROP VALUE NUMBASISFN =       211.0000000 
PROP VALUE NUMELECTRONS =       94.00000000 
PROP STRING:STATIC OPTAT = "WB97X-D/6-31G*"
PROP VALUE:STATIC ORIGINAL_ATOM_COUNT =       21.00000000 
PROP VALUE:BYATOM:STATIC ORIGINAL_COORDS 21  3 BEGIN
     2.6261540290   -1.5731466610    0.3444529630    2.1936611620   -0.5962842270    0.1643114720 
     1.0717712180    1.9000879470   -0.3019128200    0.8226200930   -0.5055121700   -0.1022983510 
     2.9949101040    0.5362268850    0.1954111110    2.4315647630    1.7870848470 -0.041036787000 
     0.2737031580    0.7647735930   -0.3310410200    4.0556501900    0.4425802940    0.4027354860 
     3.0500207160    2.6790749890 -0.019362784000    0.6077359230    2.8630175740   -0.4845121640 
  -0.012644224000   -1.7347326010   -0.1561378460   -1.1950862940   -1.7911592970   -0.4114050960 
     0.6996579570   -2.8493797380    0.1048845700  0.067596014000   -3.5827283150  0.046241282000 
    -1.9840347900    0.7476955970    0.3239103460   -1.6948990200    0.6307107960    1.4823272720 
    -1.0513989690    0.9355935050   -0.6629387070   -3.3595933380    0.7162467920   -0.2715347310 
    -4.1026536760    0.8227762230    0.5184841810   -3.4829289320   -0.2517443570   -0.7664485020 
    -3.4795125320    1.5005281500   -1.0225630190 
END
PROP STRING ORIGINAL_CRCS_CONFORM = "6ca65224"
PROP STRING ORIGINAL_CRCS_HESS = "b90460a7"
PROP VALUE OVALITY =       1.291682906 
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:BYATOM Q1_ATOMIC_MM 21  10 BEGIN
     0.2254708850       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
    -0.1057032530   -0.3418405302    0.7089929892   -0.1026495046    0.1289277772    0.2389714559 
    -0.3678992330 -0.024368507011 -0.036943072632    0.1062167236 
    -0.2767829284    0.9804892666   -0.5541300509    0.1856352593  0.078367325094    0.2072624104 
    -0.2856297355 -0.033976770516  0.012428567833  0.071197139033 
    -0.2916340925    0.4420361632    0.9428134523 -0.014076142402  0.010563214391    0.1044345031 
    -0.1149977175 -0.001598149033 -0.002105554252  0.036460420964 
    -0.2895163503   -0.4508522722 -0.067615617024 -0.019178808635    0.2369314546  0.081825003247 
    -0.3187564579  0.003175490881 -0.025115993944 -0.025791186444 
    -0.1448847602   -0.1740297672   -0.7614433955  0.021549321275  0.066918290459    0.2362337383 
    -0.3031520288 -0.011835805446  0.091529438335    0.1157432861 
     0.3448713373   -1.8295280591    0.9300150023   -0.3905775056  0.049719870967  0.019589559692 
  -0.069309430659  0.021198819926 -0.010955141729  0.043424824863 
     0.2062132324       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2105296830       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2416954616       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.8633012057    1.1943374409    0.4313047930  0.092855051991  0.033986558965  0.018015434216 
  -0.052001993180  0.002330172615  0.006058459020 -0.058639771777 
    -0.4662500252 -0.048949221748  0.094977000945  0.036212192612  0.092978170779   -0.3910464903 
     0.2980683195 -0.035791270823 -0.058028950242    0.2397362331 
    -0.6047517986   -0.1829924419 -0.047589158234  0.073933270276    0.2361486809    0.4213933983 
    -0.6575420792  0.022502501669  0.090660105022    0.1841345570 
     0.4323063250       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.9165983767   -0.8915475368 -0.096405520166   -0.1012280162 -0.035662365023  0.060157785475 
  -0.024495420452 -0.034661850885  0.010354057418  0.008650911524 
    -0.5566483126    0.1679677998 -0.043559196809    0.2026114875   -0.5486414062    0.4850800050 
   0.063561401196   -0.1058971992 -0.019715459591  0.064692806633 
    -0.4856627293 -0.097376669119   -0.1402586102    0.1701831307    0.1175912222 -0.074261001604 
  -0.043330220582 -0.030171774713  0.010820047922  0.023332486993 
    -0.9619818581   -0.1177363701  0.005091480175   -0.1992018094  0.030227295480  0.042776721060 
  -0.073004016540  0.089983910625 -0.008086810158 -0.005166516921 
     0.2543403438       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2525766319       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2359126258       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE Q1_CHARGES 138 BEGIN
     0.2254708850    3.1987552281 -0.016168671989    3.5570046949    2.3531824371   -5.2910630616 
    -3.8409663201    0.8181700213   -1.7574097743   -2.2249294834    3.0977216770    4.4171873745 
    -2.4975804012    1.7337887337    3.3806797096   -3.9154134251   -3.1872024511    0.8709078964 
    -2.2382783234   -0.5129375887    1.6720655471    1.7680326572   -1.5366544041    3.0888204356 
    -0.5306989816   -1.5024204388   -1.3784206946    0.5588707756   -0.7184359542   -0.7373011737 
     0.6965736860    1.4817654037    4.3630968293    0.3279903900    1.6723216497   -3.9339249111 
    -3.9947861173   -0.9388219948    0.9538962816 -0.097975183018   -0.1230786984    2.9708045947 
    -1.3134343795    3.3936882395    2.4604238389   -3.9693607507   -3.5460268701    3.5979069452 
    -4.1084494227   -0.2653513656    0.6349144101   -2.0416892773    3.2930993973    1.8469081858 
    -1.3423238297   -1.1628570647   -0.5360557742    1.0696392617   -0.1375767385   -1.3330542805 
     0.6887814575    0.2062132324    0.2105296830    0.2416954616    1.5560912605   -0.6260597913 
     1.2457099911   -0.7115472314   -0.3679545910   -0.8333714805   -0.7840551568    1.1709070094 
     1.3095239150   -1.0959427193    6.0600154225   -4.0396140735   -6.0472156459   -3.9296731734 
     2.8548963986    4.2489773903    2.8091542562   -3.9466843611   -4.7734766119    6.2973703731 
     6.4570148620   -0.7280979814    7.0127029870    3.3077870224   -7.5827916689   -8.8397813081 
     5.4688266283   -4.7479811976   -2.2138958181    1.2614646758    0.4323063250   -1.9327299056 
     1.2040590667    0.8557717145    0.7906061620   -1.1691466372    0.7172655677   -0.1783666892 
    -0.8849674434    0.7887145739    0.7253919672   -5.1700005583   -8.6083044698    5.4131203822 
     6.4309379116   -1.1764939682    2.5725701496   -1.1371130956   -2.8093614134    0.3948575684 
     3.5331391808    1.7342220721    1.1156941775   -0.9964110204   -0.9090229909   -0.8822136419 
    -0.2565537408  0.001157517952   -1.2686265581    0.2554407991    0.7206506562 -0.086103860078 
     0.5989880977    0.2483982481    0.5755426613    0.5167189203   -2.5625803508    1.3631770977 
     1.8559330153   -1.7903157885   -1.6817398992    0.2543403438    0.2525766319    0.2359126258 
END
PROP VALUE Q1_COORDS 138  3 BEGIN
     4.9627142000   -2.9728177000    0.6509221000    4.2454208000   -1.1268144000    0.3105038000 
     4.0454208000   -1.1268144000    0.3105038000    4.1454208000   -1.0268144000    0.3105038000 
     4.1454208000   -1.2268144000    0.3105038000    4.1454208000   -1.1268144000    0.4105038000 
     4.1454208000   -1.1268144000    0.2105038000    4.0876857731   -1.1845494269    0.2527687731 
     4.2031558269   -1.0690793731    0.2527687731    4.2031558269   -1.1845494269    0.3682388269 
     4.0876857731   -1.0690793731    0.3682388269    2.1253550000    3.5906475000   -0.5705328000 
     1.9253550000    3.5906475000   -0.5705328000    2.0253550000    3.6906475000   -0.5705328000 
     2.0253550000    3.4906475000   -0.5705328000    2.0253550000    3.5906475000   -0.4705328000 
     2.0253550000    3.5906475000   -0.6705328000    1.9676199731    3.5329124731   -0.6282678269 
     2.0830900269    3.6483825269   -0.6282678269    2.0830900269    3.5329124731   -0.5127977731 
     1.9676199731    3.6483825269   -0.5127977731    1.6545274000   -0.9552800000   -0.1933160000 
     1.4545274000   -0.9552800000   -0.1933160000    1.5545274000   -0.8552800000   -0.1933160000 
     1.5545274000   -1.0552800000   -0.1933160000    1.5545274000   -0.9552800000 -0.093316000000 
     1.5545274000   -0.9552800000   -0.2933160000    1.4967923731   -1.0130150269   -0.2510510269 
     1.6122624269   -0.8975449731   -0.2510510269    1.6122624269   -1.0130150269   -0.1355809731 
     1.4967923731   -0.8975449731   -0.1355809731    5.7595625000    1.0133224000    0.3692737000 
     5.5595625000    1.0133224000    0.3692737000    5.6595625000    1.1133224000    0.3692737000 
     5.6595625000    0.9133224000    0.3692737000    5.6595625000    1.0133224000    0.4692737000 
     5.6595625000    1.0133224000    0.2692737000    5.6018274731    0.9555873731    0.3115386731 
     5.7172975269    1.0710574269    0.3115386731    5.7172975269    0.9555873731    0.4270087269 
     5.6018274731    1.0710574269    0.4270087269    4.6949936000    3.3771025000 -0.077548300000 
     4.4949936000    3.3771025000 -0.077548300000    4.5949936000    3.4771025000 -0.077548300000 
     4.5949936000    3.2771025000 -0.077548300000    4.5949936000    3.3771025000  0.022451700000 
     4.5949936000    3.3771025000   -0.1775483000    4.5372585731    3.3193674731   -0.1352833269 
     4.6527286269    3.4348375269   -0.1352833269    4.6527286269    3.3193674731 -0.019813273081 
     4.5372585731    3.4348375269 -0.019813273081    0.6172243000    1.4452133000   -0.6255772000 
     0.4172243000    1.4452133000   -0.6255772000    0.5172243000    1.5452133000   -0.6255772000 
     0.5172243000    1.3452133000   -0.6255772000    0.5172243000    1.4452133000   -0.5255772000 
     0.5172243000    1.4452133000   -0.7255772000    0.4594892731    1.3874782731   -0.6833122269 
     0.5749593269    1.5029483269   -0.6833122269    0.5749593269    1.3874782731   -0.5678421731 
     0.4594892731    1.5029483269   -0.5678421731    7.6640717000    0.8363559000    0.7610601000 
     5.7637065000    5.0627204000 -0.036590400000    1.1484550000    5.4103217000   -0.9155957000 
   0.076105900000   -3.2781711000   -0.2950579000   -0.1238941000   -3.2781711000   -0.2950579000 
  -0.023894100000   -3.1781711000   -0.2950579000 -0.023894100000   -3.3781711000   -0.2950579000 
  -0.023894100000   -3.2781711000   -0.1950579000 -0.023894100000   -3.2781711000   -0.3950579000 
  -0.081629126919   -3.3359061269   -0.3527929269  0.033840926919   -3.2204360731   -0.3527929269 
   0.033840926919   -3.3359061269   -0.2373228731 -0.081629126919   -3.2204360731   -0.2373228731 
    -2.1583869000   -3.3848021000   -0.7774433000   -2.3583869000   -3.3848021000   -0.7774433000 
    -2.2583869000   -3.2848021000   -0.7774433000   -2.2583869000   -3.4848021000   -0.7774433000 
    -2.2583869000   -3.3848021000   -0.6774433000   -2.2583869000   -3.3848021000   -0.8774433000 
    -2.3161219269   -3.4425371269   -0.8351783269   -2.2006518731   -3.3270670731   -0.8351783269 
    -2.2006518731   -3.4425371269   -0.7197082731   -2.3161219269   -3.3270670731   -0.7197082731 
     1.4221625000   -5.3845499000    0.1982032000    1.2221625000   -5.3845499000    0.1982032000 
     1.3221625000   -5.2845499000    0.1982032000    1.3221625000   -5.4845499000    0.1982032000 
     1.3221625000   -5.3845499000    0.2982032000    1.3221625000   -5.3845499000  0.098203200000 
     1.2644274731   -5.4422849269    0.1404681731    1.3798975269   -5.3268148731    0.1404681731 
     1.3798975269   -5.4422849269    0.2559382269    1.2644274731   -5.3268148731    0.2559382269 
     0.1277380000   -6.7703785000  0.087383400000   -3.6492841000    1.4129406000    0.6121021000 
    -3.8492841000    1.4129406000    0.6121021000   -3.7492841000    1.5129406000    0.6121021000 
    -3.7492841000    1.3129406000    0.6121021000   -3.7492841000    1.4129406000    0.7121021000 
    -3.7492841000    1.4129406000    0.5121021000   -3.8070191269    1.3552055731    0.5543670731 
    -3.6915490731    1.4706756269    0.5543670731   -3.6915490731    1.3552055731    0.6698371269 
    -3.8070191269    1.4706756269    0.6698371269   -3.1028965000    1.1918712000    2.8011939000 
    -3.3028965000    1.1918712000    2.8011939000   -3.2028965000    1.2918712000    2.8011939000 
    -3.2028965000    1.0918712000    2.8011939000   -3.2028965000    1.1918712000    2.9011939000 
    -3.2028965000    1.1918712000    2.7011939000   -3.2606315269    1.1341361731    2.7434588731 
    -3.1451614731    1.2496062269    2.7434588731   -3.1451614731    1.1341361731    2.8589289269 
    -3.2606315269    1.2496062269    2.8589289269   -1.8868570000    1.7680163000   -1.2527732000 
    -2.0868570000    1.7680163000   -1.2527732000   -1.9868570000    1.8680163000   -1.2527732000 
    -1.9868570000    1.6680163000   -1.2527732000   -1.9868570000    1.7680163000   -1.1527732000 
    -1.9868570000    1.7680163000   -1.3527732000   -2.0445920269    1.7102812731   -1.3105082269 
    -1.9291219731    1.8257513269   -1.3105082269   -1.9291219731    1.7102812731   -1.1950381731 
    -2.0445920269    1.8257513269   -1.1950381731   -6.2487143000    1.3535109000   -0.5131265000 
    -6.4487143000    1.3535109000   -0.5131265000   -6.3487143000    1.4535109000   -0.5131265000 
    -6.3487143000    1.2535109000   -0.5131265000   -6.3487143000    1.3535109000   -0.4131265000 
    -6.3487143000    1.3535109000   -0.6131265000   -6.4064493269    1.2957758731   -0.5708615269 
    -6.2909792731    1.4112459269   -0.5708615269   -6.2909792731    1.2957758731   -0.4553914731 
    -6.4064493269    1.4112459269   -0.4553914731   -7.7528955000    1.5548225000    0.9797936000 
    -6.5817849000   -0.4757281000   -1.4483784000   -6.5753288000    2.8355886000   -1.9323650000 
END
PROP VALUE Q1_LINDEPS =       68.00000000 
PROP VALUE Q1_POINTS =       138.0000000 
PROP VALUE Q1_PRMS =       1.282333600 
PROP VALUE Q1_RMS =       1.605731058 
PROP VALUE QC0_TIME 1  2 BEGIN
   997.3200000000    1040.0728352 
END
PROP STRING QCBUILDTAG = "Mar 29 2024"
PROP VALUE QC_ENERGY_LIST 1 BEGIN
  -648.4885287708 
END
PROP VALUE QM_DIPOLE 3 BEGIN
     1.5229457415  0.089537418296   -1.3134936902 
END
PROP VALUE QM_OCTPOLE 10 BEGIN
   -36.5490885005 -247.0268089347  -27.7339616523  289.5218705928   18.6295212187   34.8101772700 
    45.9127570951    1.7389112305    9.1044404336  -42.4950616581 
END
PROP VALUE QM_QUADPOLE 6 BEGIN
    14.1454275098   21.5260644579  -35.6714919677    1.2763055459   10.0312308428   -6.3988886710 
END
PROP VALUE Q_MINUS_MUL =     -0.6014770660 
PROP VALUE Q_MINUS_NAO =     -0.7963369476 
PROP VALUE Q_PLUS_MUL =      0.4350648321 
PROP VALUE Q_PLUS_NAO =      0.5110752549 
PROP VALUE SCF0_TIME 1  2 BEGIN
    18.2829810000   18.4164001942 
END
PROP VALUE SCF_CTIME =       18.28298100 
PROP VALUE SCF_ITERS =       6.000000000 
PROP VALUE SCF_WTIME =       18.41640019 
PROP VALUE SYM_ORD =       1.000000000 
PROP STRING SYM_STRING = "C1"
PROP VALUE S_ROT =     0.03095369584 
PROP VALUE S_ROT_0 =     0.03095369584 
PROP VALUE S_TOT =     0.09710606066 
PROP VALUE S_TOT_0 =     0.09710606066 
PROP VALUE S_TRAN =     0.04147064879 
PROP VALUE S_TRAN_0 =     0.04147064879 
PROP VALUE S_VIB =     0.02468171604 
PROP VALUE S_VIB_0 =     0.02468171604 
PROP VALUE THERMO 10 BEGIN
   100.3912512913   78.2132081015    0.8887220600    0.8887220600    4.4042027110  0.041470648791 
   0.030953695836  0.024681716036    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 =       180.0422600 
PROP VALUE TOT_ELECTRONEG =      0.1572170490 
PROP VALUE TOT_HARDNESS =      0.1727942107 
PROP VALUE VIBS_CLAMP =       7.000000000 
PROP VALUE VIBS_CLAMP_0 =       7.000000000 
PROP VALUE WEIGHT =       180.1590000 
PROP VALUE WEIGHT_ISO =       180.0422600 
PROP VALUE ZEROPOINT =       100.3912513 
PROP VALUE TOTAL_WALL_TIME =       17.4358
