 Spartan Properties Archive 132
    
PROP VALUE ARCCHARGE =       0.000000000 
PROP VALUE ARCMULT =       1.000000000 
PROP VALUE:BYATOM ATOMIC_CPK_AREA 96 BEGIN
     9.5927728588   10.5061692290    8.0181229493    0.1906233793    4.0750217807    5.7784206123 
     7.8652594208    9.7719800437    5.8752334702   11.6210279699   11.0049087078   11.7644587261 
     5.8665190329   11.6520948028   16.3589834840   16.3857553780   16.2641891620   14.3203698753 
    14.9172651040    9.5875541913   10.5039805380    8.0179877912    0.1908597723    4.0760173866 
     5.7781301921    7.9003794580    9.7456091481    5.8751147279   11.6042399747   11.0194768554 
    11.7473946466    5.8662990143   11.6335893207   16.3742773429   16.3986538016   11.7302136481 
    11.7052669380   16.2396366469   14.3207163265   14.9151480704    5.5100394056    5.4748624113 
     5.4497189530    5.1023839127    5.4431756139    5.4668556202    4.2419290142    5.3111007210 
     5.3837252281    4.1016134323    5.3918749007    5.3843366572    5.4568281208    4.5351392371 
     5.4606263673    5.4555404239    4.5228596590    5.4572590417    5.4754261132    4.3001820278 
     5.4726142351    5.1915135722    5.4533074104    5.4548410586    5.0405310004    5.4612485884 
     5.1153531153    5.4745594389    5.5101830566    5.0933264701    5.4497064018    5.4666022910 
     5.4453430895    4.2447621718    5.2986688324    5.3819002195    4.1236355722    5.3906522125 
     5.3823268433    5.4606438183    4.5446130063    5.4570633721    5.4577967714    4.5378994939 
     5.4558797477    4.7541485277    4.7384324089    5.4759493355    5.4722780217    4.3071900659 
     5.4550900517    5.4534198945    5.1929635848    5.1057143404    5.4613414857    5.0468861543 
END
PROP VALUE:BYATOM ATOMIC_CPK_VOLUME 96 BEGIN
    15.1286906951   15.4516865235   14.7236653448    6.1280220443    9.1754783788    9.7025194360 
    13.7737371968   14.2866561357    9.5831626643   14.5455977837   14.4053576008   14.5934978372 
     9.5721083081   14.5520545494   20.3974157310   20.4034679030   20.2710289771   19.8564048923 
    20.0236732738   15.1268172724   15.4506758327   14.7236473595    6.1281481447    9.1756331286 
     9.7033319344   13.7826332954   14.2775363443    9.5828218248   14.5405594329   14.4122368861 
    14.5882560958    9.5715377112   14.5466140283   20.4020485726   20.4077118575   14.6166135651 
    14.6080195741   20.2662570610   19.8571425077   20.0234311542    1.6046409874    1.5898543561 
     1.5740769049    1.5650011406    1.5926935406    1.5827405960    1.4311952162    1.5405807097 
     1.5461060125    1.4140112742    1.5459020535    1.5460596817    1.5776691722    1.4708878156 
     1.5795895195    1.5770183006    1.4679920984    1.5778870024    1.5870793204    1.4197858985 
     1.5856554114    1.5575922203    1.5758898220    1.5766648402    1.5410588988    1.5799041792 
     1.5565844825    1.5898382207    1.6047140012    1.5645703059    1.5740705652    1.5826124093 
     1.5931013115    1.4319373128    1.5400806675    1.5461515749    1.4176146088    1.5459306981 
     1.5460587173    1.5795983443    1.4725936015    1.5777880904    1.5781588381    1.4707405159 
     1.5771898048    1.4870920763    1.4848606419    1.5873443210    1.5854851838    1.4209826664 
     1.5767906788    1.5759466608    1.5576449152    1.5556732349    1.5799511596    1.5420998540 
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 14:45:10 2025"
PROP STRING CALC_START_TIMESTAMP2 = "2025-04-21 14:45:10.043"
CHELP
        -0.41892819     -0.18475327     -0.45080972      0.96845550     -0.55425907      0.48191664
         0.12448106     -0.45042096      0.40148055     -0.41361784      0.12190657     -0.48916027
         0.45317361     -0.37481072     -0.69823202     -0.71214081     -0.78579792     -0.86668616
        -0.75659112     -0.42547484     -0.18906962     -0.45426331      0.98080385     -0.55584289
         0.48345958      0.12043504     -0.44108059      0.39378498     -0.41538296      0.13108677
        -0.49264709      0.44792832     -0.37378739     -0.70119634     -0.70472818    -0.075382397
       -0.089224253     -0.78320019     -0.86190658     -0.75228103      0.14522020      0.14300960
         0.11578597      0.10184154      0.13541324      0.11474595      0.10900321      0.20350310
         0.17017397      0.11675824      0.19882231      0.15470408      0.18670188      0.18748181
         0.18267369      0.18643222      0.19416096      0.18825718      0.19436483      0.21935387
         0.18879683      0.19935416      0.19036505      0.18794119      0.17578797      0.16449664
         0.18318645      0.14436629      0.14768945      0.10329463      0.11783463      0.11495039
         0.13499210      0.10976408      0.20154131      0.16953029      0.11484383      0.19929284
         0.15404833      0.18421251      0.18804722      0.18819866      0.18578401      0.19179832
         0.18617140      0.14895031      0.15158026      0.19521304      0.18648543      0.21842123
         0.18625435      0.18784080      0.19656885      0.18111789      0.16199914      0.17363558
PROP VALUE CHELP_INFO =       1025.501000 
PROP VALUE CHELP_LINDEPS =       0.000000000 
PROP VALUE CHELP_PRMS =       2.400173341 
PROP VALUE CHELP_RMS =       2.400173341 
PROP VALUE CORR_ENERGIES 1 BEGIN
    -1557.4107090 
END
PROP VALUE CPKAREA =       696.8135843 
PROP VALUE CPKVOLUME =       668.8766413 
PROP VALUE DELANG_STATS 1  6 BEGIN
  -0.001318858012    0.5046486213    0.7484411913    0.7484400293    2.5879773632  348.0000000000 
END
PROP VALUE DELBND_STATS 1  6 BEGIN
    0.00043942400  0.003072979953  0.004739714994  0.004719301301 -0.018275220108   97.0000000000 
END
PROP VALUE DELBNH_STATS 1  6 BEGIN
    -0.0005747895  0.001205139666  0.001633516198  0.001529049436 -0.003741964952   56.0000000000 
END
PROP VALUE DELBNX_STATS 1  6 BEGIN
   0.001824691259  0.005624176443  0.007035911573  0.006795186052 -0.018275220108   41.0000000000 
END
PROP VALUE DELDIH_STATS 1  6 BEGIN
     0.4185984073    2.2363059603    3.6707342711    3.6467883764  -12.4620189064   41.0000000000 
END
DIPOLE
       -0.082051108   -0.0036008898    -0.019467828
PROP VALUE DIPOLE_MAG =     0.08440584735 
PROP VALUE DIPOLE_VEC 3 BEGIN
  -0.082051108058 -0.003600889812 -0.019467827983 
END
PROP STRING DO_QSAR = "STARTED"
PROP VALUE:BYATOM EPN_AU 96 BEGIN
   -14.7456669466  -14.7488112005  -14.7522384581  -14.7287468396  -14.7490152763  -14.7425569997 
   -14.7473844003  -14.7463037379  -14.7299707883  -14.7425033086  -14.7393998476  -14.7402702546 
   -14.7264828515  -14.7395496296  -14.7417620649  -14.7400318230  -14.7541349107  -14.7553485242 
   -14.7600536833  -14.7457149572  -14.7488561048  -14.7522831812  -14.7287813498  -14.7490378732 
   -14.7425741056  -14.7474894059  -14.7464419546  -14.7301013779  -14.7426150536  -14.7394371991 
   -14.7403382788  -14.7265827793  -14.7395977725  -14.7418153046  -14.7400403117  -14.7364863105 
   -14.7365078667  -14.7541308495  -14.7553689992  -14.7600707372   -1.1275544455   -1.1284664243 
    -1.1341567549   -1.1355156966   -1.1361626152   -1.1348128191   -1.1142271323   -1.1177458850 
    -1.1143687677   -1.1071072910   -1.1112285822   -1.1113623336   -1.1150699571   -1.1159418700 
    -1.1146173935   -1.1131144857   -1.1143749478   -1.1129759736   -1.1247614237   -1.1311570404 
    -1.1270648986   -1.1290440581   -1.1293009677   -1.1285557887   -1.1343277229   -1.1327370022 
    -1.1338645352   -1.1285118463   -1.1275755481   -1.1355135687   -1.1342001948   -1.1348741185 
    -1.1361906343   -1.1143148498   -1.1178827246   -1.1145164062   -1.1070843871   -1.1113170481 
    -1.1114479206   -1.1147026575   -1.1160145586   -1.1151381897   -1.1129617827   -1.1143912091 
    -1.1131883030   -1.1060361628   -1.1061143727   -1.1247625980   -1.1271066968   -1.1311756718 
    -1.1285817842   -1.1293331543   -1.1290724329   -1.1338750389   -1.1327664871   -1.1343439991 
END
PROP VALUE:BYATOM ESPCHARGES 96 BEGIN
    -0.4189281931   -0.1847532746   -0.4508097249    0.9684555022   -0.5542590699    0.4819166422 
     0.1244810553   -0.4504209643    0.4014805507   -0.4136178372    0.1219065702   -0.4891602689 
     0.4531736148   -0.3748107193   -0.6982320219   -0.7121408137   -0.7857979206   -0.8666861615 
    -0.7565911189   -0.4254748443   -0.1890696242   -0.4542633111    0.9808038536   -0.5558428946 
     0.4834595784    0.1204350371   -0.4410805902    0.3937849783   -0.4153829575    0.1310867671 
    -0.4926470932    0.4479283246   -0.3737873860   -0.7011963367   -0.7047281817 -0.075382397213 
  -0.089224252582   -0.7832001926   -0.8619065794   -0.7522810311    0.1452201974    0.1430096025 
     0.1157859715    0.1018415373    0.1354132405    0.1147459454    0.1090032100    0.2035031026 
     0.1701739676    0.1167582360    0.1988223137    0.1547040760    0.1867018833    0.1874818132 
     0.1826736945    0.1864322239    0.1941609570    0.1882571769    0.1943648272    0.2193538683 
     0.1887968281    0.1993541565    0.1903650536    0.1879411910    0.1757879680    0.1644966397 
     0.1831864453    0.1443662947    0.1476894502    0.1032946314    0.1178346302    0.1149503868 
     0.1349920984    0.1097640827    0.2015413106    0.1695302854    0.1148438350    0.1992928377 
     0.1540483333    0.1842125119    0.1880472156    0.1881986600    0.1857840118    0.1917983159 
     0.1861713959    0.1489503149    0.1515802583    0.1952130432    0.1864854254    0.2184212317 
     0.1862543522    0.1878407988    0.1965688477    0.1811178851    0.1619991377    0.1736355774 
END
PROP VALUE EST_POLARIZ =       94.28419072 
PROP VALUE E_HOMO =     -0.2284014911 
PROP VALUE E_KCAL =      -977290.1091 
PROP VALUE E_LUMO =    -0.01845848203 
PROP VALUE GNORM =   4.901823069E-09 
PROP VALUE:BYATOM GRADIENT 96  3 BEGIN
    -1.184347E-05   4.1571863E-06   -5.408743E-08   -2.663095E-07   -4.990030E-06   -1.545214E-06 
    -1.853506E-06   -3.021799E-06   -5.269913E-07   -2.901650E-06   -8.320772E-06   -6.542307E-06 
    -2.735101E-06   -9.919983E-06   -3.382607E-06   2.4334821E-06   5.4243860E-06   1.4893922E-05 
    6.7202138E-06   -9.524050E-07   1.2497935E-05   -2.740282E-07   -1.479442E-06   -2.631494E-06 
    2.7631916E-06   -2.341481E-06   -5.843709E-08   4.6438488E-07   -1.415147E-06   6.3077927E-07 
    5.0448105E-06   -2.026056E-06   2.5625155E-07   -1.767960E-06   1.1750501E-06   -1.009426E-06 
    7.0278024E-06   -2.387656E-06   -9.145032E-07   -5.380648E-06   4.4916648E-07   3.5219051E-07 
    3.3649778E-06   6.5422889E-07   -3.086514E-06   4.0486317E-06   6.9086502E-07   -1.750712E-06 
    1.2706297E-05   -2.792573E-06   1.4583763E-05   -2.421905E-06   1.6028089E-06   2.4081599E-06 
    -2.745915E-06   -3.621651E-07   3.7374538E-06   2.2556906E-07   -6.946921E-07   1.6028544E-06 
    1.2802491E-06   3.5343768E-06   1.1920661E-06   -1.759782E-06   3.3175051E-06   -2.241486E-06 
    -3.574165E-06   6.3033804E-07   2.3681034E-06   -1.052980E-05   1.9541370E-05   -9.417438E-06 
    -2.872546E-06   -6.557797E-06   6.4600133E-07   1.4705858E-05   -4.709232E-06   2.3714643E-06 
    -6.425356E-06   -3.806346E-06   -3.599188E-06   2.9194201E-06   -1.119850E-06   4.5698767E-06 
    -2.721033E-06   -2.384138E-07   -2.050109E-06   1.7326448E-06   6.6047437E-07   1.2168944E-07 
    4.5589948E-07   -9.663163E-07   -3.157355E-08   1.7330939E-05   3.9137971E-06   1.4160026E-06 
    -1.539198E-05   -1.059610E-06   1.6676224E-06   -1.913939E-06   1.7056456E-06   2.2040864E-06 
    -2.665112E-06   2.2741289E-06   -1.555555E-06   1.2090849E-06   2.8828083E-06   -1.198443E-06 
    2.3628098E-06   -6.374370E-07   5.2934184E-07   -7.426533E-07   2.6446282E-06   -6.373737E-06 
    -2.972495E-06   2.0143478E-06   -2.128423E-06   -2.910661E-06   3.5478770E-06   1.7723293E-06 
    1.3605406E-06   -9.272597E-08   -3.545763E-06   -2.402117E-06   -5.310669E-06   2.8341733E-06 
    -3.360674E-06   -3.157334E-06   -9.252270E-07   -6.282394E-07   1.7957804E-06   -1.337168E-06 
    -2.578885E-06   -2.387454E-08   9.1787491E-07   -9.414686E-07   -1.133867E-06   -1.268035E-06 
    -4.019376E-06   -1.464299E-06   5.0087864E-06   -2.648837E-06   4.0654031E-07   -1.612596E-06 
    -1.507823E-06   -8.037789E-07   -6.236612E-07   2.3879104E-06   4.3202428E-07   3.4973717E-07 
    1.5996395E-06   -1.446673E-07   2.6044182E-06   1.2636709E-06   -1.827786E-07   2.1779525E-06 
    8.9917728E-07   -6.495383E-07   1.9356235E-06   2.5751806E-06   -6.653056E-07   1.7909787E-06 
    2.2388087E-06   -3.189593E-07   6.4431814E-07   2.2549287E-06   -4.670209E-06   4.1089271E-06 
    2.5667281E-06   -5.702681E-07   5.7000395E-08   2.4473524E-06   3.2418271E-06   -6.144211E-07 
    6.7555393E-06   7.8170991E-06   -1.187099E-05   -1.910383E-06   -1.162724E-05   -1.841182E-05 
    -1.095790E-05   -4.768188E-06   2.3403581E-06   3.1590127E-07   9.1648022E-07   4.8427350E-07 
    1.3960680E-06   -1.225953E-06   -2.762460E-06   6.6810697E-07   -2.970501E-06   -6.523710E-07 
    2.3345863E-06   2.7986482E-07   -2.336424E-06   8.3024053E-07   1.9020317E-06   -2.010782E-06 
    -5.569668E-06   -1.895346E-06   1.2625256E-06   5.1893069E-07   5.4120842E-07   -4.956852E-06 
    3.3136042E-06   -2.729216E-06   1.9296986E-06   3.4187923E-06   -2.479511E-06   2.8167523E-07 
    4.7284376E-07   1.3004936E-06   -2.296087E-06   1.0386586E-06   4.8081415E-07   -1.944869E-06 
    -1.309870E-06   -1.049067E-06   -1.511766E-06   1.0342187E-06   8.2146111E-07   1.7410207E-06 
    5.6636809E-07   2.8206515E-06   1.8061827E-06   -1.663723E-06   1.9094370E-06   1.1171244E-06 
    -1.733616E-06   1.7685398E-06   -6.312842E-07   -1.939060E-06   2.0678410E-06   -1.533455E-06 
    2.7727397E-06   1.0275717E-06   7.3593064E-07   -3.481710E-07   2.4388021E-06   -2.496666E-08 
    -3.219656E-09   2.4144860E-06   8.9030326E-07   -7.637488E-07   3.6296213E-07   -7.519246E-07 
    -2.357066E-06   -3.871212E-06   2.0455422E-06   -5.084298E-06   -7.765083E-07   -3.248571E-08 
    -3.671396E-06   5.2024815E-06   -2.175810E-06   -4.219368E-07   -3.212127E-07   -1.250449E-06 
    -8.045908E-07   7.4802770E-07   3.9250212E-07   1.2284218E-06   -1.047917E-06   -9.366912E-08 
    6.0400677E-07   1.5034206E-06   1.8433435E-06   2.9522935E-06   -1.902551E-06   2.4960809E-06 
    -4.326116E-07   3.5105814E-06   8.3806188E-08   4.9349356E-07   -2.615633E-06   2.8198423E-06 
    -4.061051E-07   3.2812467E-06   3.8689173E-06   -8.167455E-08   6.9969161E-06   -5.303308E-06 
    8.2443910E-07   6.2649020E-07   1.4983107E-06   6.2870210E-06   8.3147026E-07   6.8776145E-07 
END
PROP VALUE GRAD_INFO 10 BEGIN
    7.0013021E-05   2.4112859E-05   7.1456740E-06   1.9541370E-05   4.1255568E-06   24.0000000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE HOMO_N =       148.0000000 
PROP STRING INITIAL_KEYWORDS 3 BEGIN
   "OPT"
   "WB97X-D"
   "6-31G*"
END
PROP STRING INPUT_STRUCT_HASH1 = "de2a7066e3a3cfa74a8d4487fbafc9d3"
PROP VALUE LOW_ATOMCLASS 37 BEGIN
    56.0000000000       0.0000000       0.0000000       0.0000000       0.0000000   40.0000000000 
        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       0.0000000 
        0.0000000 
END
PROP VALUE LOW_BONDCLASS_C_C 18 BEGIN
    41.0000000000   30.0000000000   11.0000000000       0.0000000       0.0000000       0.0000000 
    59.9013385331   87.7358393869   28.1355811539   52.3818286602   70.9881325841   33.7600567715 
   102.3216570550  156.2300935628  250.3697184936   19.3591362572   13.3568282278    9.2412883358 
END
PROP VALUE LOW_BONDCLASS_C_H 18 BEGIN
    56.0000000000   56.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
    61.2854937242   67.0706314476   51.1709423156   51.3390229720   47.0882794020   61.1134638269 
    43.2096538092   39.6687471782   36.4344998048   46.7588539280   42.7276849731   39.0445062798 
END
PROP VALUE:ATOMPAIR LOW_BONDORDER 177  3 BEGIN
    1   2    1.0804084140 
    1   3  0.037435652801 
    1   5  0.056994912083 
    1   6    1.0542762630 
    1  17  0.047400800608 
    1  41    0.9057515248 
    1  42    0.9072427053 
    2   3    1.0820881741 
    2   4  0.032566738402 
    2   6  0.036208917407 
    2  43    0.9175879213 
    2  44    0.9151002160 
    3   4    1.0226252402 
    3   5  0.034746879199 
    3  18  0.043548534424 
    3  19  0.036614017079 
    3  45    0.9113919936 
    3  46    0.9131845386 
    4   5    0.9797894145 
    4   6  0.055835016622 
    4   7  0.042117705564 
    4  18    1.0417114916 
    4  19    1.0418458678 
    5   6    1.8174547780 
    5   7    1.0753649365 
    5   8  0.064455058120 
    5  17  0.059032412527 
    5  18  0.037498510583 
    5  19  0.039205814256 
    6   7  0.062225634222 
    6   8  0.047639079444 
    6  17    1.0829665728 
    7   8    1.8571514180 
    7   9  0.061148192035 
    7  10  0.088866473907 
    7  47    0.8820075161 
    7  48  0.029433291269 
    8   9    1.1458579362 
    8  10  0.073952974178 
    8  15  0.042145787167 
    8  47  0.029670648976 
    8  48    0.8870761303 
    9  10    1.7494693830 
    9  11  0.060152259005 
    9  12  0.085253154464 
    9  15    1.0833612507 
    9  49  0.030944419548 
   10  11    1.1995903483 
   10  12  0.068942415943 
   10  15  0.055055502726 
   10  49    0.8859612912 
   11  12    1.7964204775 
   11  13  0.059853069389 
   11  14  0.083743156354 
   11  50    0.8850703025 
   11  51  0.028540108756 
   12  13    1.1675286264 
   12  14  0.073642961058 
   12  16  0.043046707439 
   12  50  0.028467698148 
   12  51    0.8879885579 
   13  14    1.7259700383 
   13  16    1.0830624466 
   13  36  0.083829414992 
   13  37  0.060047683673 
   13  52  0.029908575937 
   14  16  0.053940119625 
   14  36  0.067858319985 
   14  37    1.2135936214 
   14  52    0.8865554055 
   15  53    0.9289240192 
   15  54    0.9317130022 
   15  55    0.9287420619 
   16  56    0.9289325366 
   16  57    0.9316632347 
   16  58    0.9290340708 
   17  59    0.9322100965 
   17  60    0.9281760980 
   17  61    0.9317959911 
   18  19  0.039774323122 
   18  62    0.9358961314 
   18  63    0.9400426137 
   18  64    0.9367633574 
   19  65    0.9357559315 
   19  66    0.9389179915 
   19  67    0.9382972455 
   20  21    1.0803752758 
   20  22  0.037518311970 
   20  24  0.056989285129 
   20  25    1.0542673615 
   20  38  0.047461306971 
   20  68    0.9072482877 
   20  69    0.9057379223 
   21  22    1.0821280455 
   21  23  0.032514328822 
   21  25  0.036179705606 
   21  70    0.9150542231 
   21  71    0.9175917407 
   22  23    1.0226030510 
   22  24  0.034757466961 
   22  39  0.043469085919 
   22  40  0.036647520365 
   22  72    0.9131704219 
   22  73    0.9113947653 
   23  24    0.9797421217 
   23  25  0.055830081016 
   23  26  0.042094665990 
   23  39    1.0417572005 
   23  40    1.0419145267 
   24  25    1.8171749403 
   24  26    1.0758041443 
   24  27  0.064505701145 
   24  38  0.058985075709 
   24  39  0.037466386147 
   24  40  0.039216472575 
   25  26  0.062212781170 
   25  27  0.047951378009 
   25  38    1.0828300249 
   26  27    1.8569593708 
   26  28  0.061142165092 
   26  29  0.088879439144 
   26  74    0.8820760526 
   26  75  0.029445312250 
   27  28    1.1458593517 
   27  29  0.074106913607 
   27  34  0.042114224737 
   27  74  0.029702492328 
   27  75    0.8869537953 
   28  29    1.7494992139 
   28  30  0.060109380957 
   28  31  0.085233797662 
   28  34    1.0834325730 
   28  76  0.030971627387 
   29  30    1.1995008646 
   29  31  0.069087645011 
   29  34  0.055103801335 
   29  76    0.8858254714 
   30  31    1.7964602830 
   30  32  0.059822785917 
   30  33  0.083752593789 
   30  77    0.8852617764 
   30  78  0.028546167360 
   31  32    1.1674866624 
   31  33  0.073793553816 
   31  35  0.043045964254 
   31  77  0.028494963878 
   31  78    0.8878630067 
   32  33    1.7260301127 
   32  35    1.0831886739 
   32  36  0.059994235378 
   32  37  0.083819662971 
   32  79  0.029923917628 
   33  35  0.053971092031 
   33  36    1.2135144799 
   33  37  0.068028989527 
   33  79    0.8864066907 
   34  80    0.9287216241 
   34  81    0.9318252113 
   34  82    0.9289944192 
   35  83    0.9290294562 
   35  84    0.9318026897 
   35  85    0.9289458656 
   36  37    1.7807636832 
   36  86    0.8878784771 
   36  87  0.027723833219 
   37  86  0.027739715636 
   37  87    0.8876400564 
   38  88    0.9322133329 
   38  89    0.9317539010 
   38  90    0.9282077223 
   39  40  0.039802211333 
   39  91    0.9367487140 
   39  92    0.9400712535 
   39  93    0.9359342024 
   40  94    0.9381980705 
   40  95    0.9388957087 
   40  96    0.9357956279 
END
PROP STRING:TAGGED LOW_WHATOMTYPES 3  2 BEGIN
 "C2"   "22"
 "C3"   "18"
 "H"   "56"
END
PROP STRING:TAGGED LOW_WHBONDTYPES 6  2 BEGIN
 "C2_C2_d"   "11"
 "C2_C2_s"   "10"
 "C2_C3_s"   "10"
 "C2_H_s"   "14"
 "C3_C3_s"   "10"
 "C3_H_s"   "42"
END
PROP VALUE LogP_GC =       10.68160000 
PROP STRING MOLABS 712 BEGIN
   " A "
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END
PROP VALUE MOMENT_I 3 BEGIN
     1630.5728570   50343.8454327   50793.3881073 
END
PROP VALUE MOMENT_I_cm 3 BEGIN
   0.010338484495   0.00033485031   0.00033188674 
END
PROP VALUE MO_ENERGY 712 BEGIN
   -10.3111252470  -10.3110274890  -10.3077167930  -10.3075863500  -10.3041961100  -10.3041574360 
   -10.3026758530  -10.3018957600  -10.2995208930  -10.2994719110  -10.2993772040  -10.2993422390 
   -10.2987183250  -10.2986683800  -10.2964376340  -10.2963401970  -10.2954714930  -10.2954551890 
   -10.2936904180  -10.2935602790  -10.2934506470  -10.2934391260  -10.2919420510  -10.2918188330 
   -10.2917366110  -10.2916798950  -10.2893892720  -10.2893557920  -10.2884714580  -10.2884302260 
   -10.2847790910  -10.2847334110  -10.2826697240  -10.2826244220  -10.2797649870  -10.2797603780 
   -10.2796651410  -10.2796393870  -10.2749837180  -10.2749661590   -0.9492633258   -0.9492028948 
    -0.9385524982   -0.9330370096   -0.9229697363   -0.9169763519   -0.8913901499   -0.8819618482 
    -0.8816583749   -0.8757476882   -0.8687697596   -0.8526909878   -0.8418259068   -0.8193109599 
    -0.8170118889   -0.8019380284   -0.7863692014   -0.7853150151   -0.7760258277   -0.7744874795 
    -0.7742642118   -0.7704916387   -0.7654077999   -0.7643184132   -0.7614047115   -0.7270201434 
    -0.7073035931   -0.6921894354   -0.6776024774   -0.6628810748   -0.6535643847   -0.6485470244 
    -0.6377465440   -0.6364580975   -0.6269039368   -0.6221149837   -0.6129662325   -0.6007881597 
    -0.5843822272   -0.5842062135   -0.5720455946   -0.5649857904   -0.5601093575   -0.5568108802 
    -0.5484070090   -0.5443969516   -0.5354345286   -0.5350318774   -0.5289856904   -0.5282553122 
    -0.5221307083   -0.5149920691   -0.5071738773   -0.5068221601   -0.5064800928   -0.5057786346 
    -0.5039196685   -0.5028709409   -0.5021160732   -0.5020177423   -0.5005361880   -0.5004949436 
    -0.4799387811   -0.4783975081   -0.4769977186   -0.4767679770   -0.4742687917   -0.4727666184 
    -0.4706429924   -0.4704538362   -0.4674909545   -0.4631278920   -0.4586629616   -0.4582613699 
    -0.4526176406   -0.4452732166   -0.4450717100   -0.4450454983   -0.4431335672   -0.4411456965 
    -0.4358096417   -0.4280172753   -0.4256931378   -0.4254900785   -0.4242829720   -0.4230167649 
    -0.4207720110   -0.4180213066   -0.4179390834   -0.4167770988   -0.4122869490   -0.4113854219 
    -0.4093549730   -0.4044485474   -0.3918229890   -0.3916344909   -0.3866324473   -0.3843514799 
    -0.3748022774   -0.3674086225   -0.3640221157   -0.3598674328   -0.3423061175   -0.3157336726 
    -0.3016309482   -0.2854171112   -0.2590061275   -0.2284014911 -0.018458482026  0.022353226544 
   0.059746360473  0.094413613415    0.1114319442    0.1261225259    0.1487092759    0.1629489376 
     0.1641622281    0.1658313017    0.1675689525    0.1722127892    0.1772665036    0.1800375901 
     0.1856340114    0.1891129803    0.1901586875    0.1915828941    0.1917362364    0.1931468627 
     0.1950024389    0.1979065255    0.2058515467    0.2060433414    0.2110916809    0.2112656090 
     0.2185002960    0.2186682270    0.2236125277    0.2263130415    0.2270174960    0.2341762155 
     0.2342559903    0.2382936422    0.2383632104    0.2433469027    0.2437418167    0.2468832128 
     0.2480816397    0.2487649896    0.2596598143    0.2627996466    0.2628820557    0.2632845158 
     0.2664807728    0.2684752437    0.2686142632    0.2711220502    0.2721169002    0.2746323845 
     0.2752606622    0.2768058170    0.2785194715    0.2824307647    0.2851240247    0.2872681561 
     0.2906426373    0.2929752111    0.2949587550    0.2988094667    0.2989919653    0.2998007521 
     0.3029187390    0.3074437403    0.3099522545    0.3103157820    0.3118843444    0.3160060644 
     0.3211521025    0.3247306337    0.3251080023    0.3269438747    0.3288729238    0.3294489698 
     0.3354984220    0.3381531456    0.3406976533    0.3435661644    0.3449084665    0.3528432451 
     0.3532389246    0.3634444549    0.3638208181    0.3676310885    0.3678127487    0.3722833459 
     0.3738882862    0.3889097798    0.4087877602    0.4156211299    0.4314111879    0.4395044442 
     0.4463669726    0.4567454914    0.4667386532    0.4753881876    0.4843647429    0.4846391412 
     0.5004484010    0.5010931033    0.5263872891    0.5267689532    0.5326286540    0.5419996085 
     0.5464919945    0.5551919521    0.5709984733    0.5738480625    0.5828761402    0.5853933976 
     0.5888691519    0.5921027343    0.5957050146    0.6005377951    0.6014498293    0.6016375375 
     0.6074738420    0.6090937020    0.6155269023    0.6160487740    0.6215020750    0.6248361673 
     0.6279895428    0.6331967759    0.6390319608    0.6397956162    0.6400316688    0.6403330032 
     0.6410617007    0.6516040787    0.6603658965    0.6616324332    0.6637770060    0.6680947293 
     0.6683267761    0.6707829139    0.6762033311    0.6770682603    0.6796821650    0.6840958393 
     0.6873063670    0.6962468222    0.6996211965    0.7041070997    0.7061921857    0.7098245191 
     0.7145234193    0.7156015893    0.7180575224    0.7270758504    0.7276569185    0.7302784827 
     0.7348395401    0.7363146105    0.7417810950    0.7437224422    0.7443894237    0.7462366695 
     0.7518130982    0.7536779511    0.7607486731    0.7681489745    0.7713839998    0.7717772930 
     0.7723869214    0.7866429686    0.7966689282    0.7981182781    0.8017194087    0.8054140531 
     0.8074695897    0.8115603415    0.8144904039    0.8218964949    0.8237625190    0.8245891532 
     0.8308521461    0.8375292982    0.8389636684    0.8392889712    0.8510531336    0.8534475772 
     0.8561618182    0.8579063279    0.8604741190    0.8677429416    0.8696737107    0.8698985055 
     0.8827145214    0.8877279276    0.8946437082    0.8958365467    0.9010572256    0.9012567021 
     0.9172519585    0.9172643259    0.9252052289    0.9257507873    0.9274468637    0.9275564814 
     0.9312556542    0.9330852248    0.9336713543    0.9387295183    0.9388381957    0.9453678965 
     0.9455767769    0.9555463986    0.9646788623    0.9647775467    0.9744481549    0.9757899816 
     0.9767744675    0.9781857507    0.9842731993    0.9849026523    0.9870178754    0.9880395845 
     0.9894224849    0.9902718983    0.9969196517    0.9977709742    0.9987927923    1.0036040449 
     1.0040298090    1.0078479910    1.0086797657    1.0113671463    1.0164038293    1.0180083687 
     1.0245086680    1.0257285498    1.0268571361    1.0274449579    1.0281292178    1.0331545321 
     1.0348925501    1.0351795100    1.0384327480    1.0422891844    1.0487934084    1.0491336214 
     1.0536034161    1.0540423564    1.0543638153    1.0564136266    1.0626628324    1.0690066916 
     1.0737033094    1.0756412082    1.0808915201    1.0829254286    1.0853340922    1.0874111349 
     1.0919975928    1.0925784809    1.1022041730    1.1081283319    1.1092924276    1.1118025836 
     1.1160178175    1.1220331119    1.1262822250    1.1323673224    1.1464961714    1.1514611732 
     1.1556939290    1.1558932390    1.1663356271    1.1694724387    1.1702817782    1.1708000741 
     1.1855151994    1.1867040771    1.1919834323    1.1920897753    1.2122640416    1.2151837507 
     1.2199541626    1.2202975778    1.2284436294    1.2328410931    1.2518938730    1.2614983663 
     1.2680264128    1.2827996776    1.2848402957    1.3052914981    1.3344529626    1.3401703218 
     1.3433753523    1.3451820545    1.3541840396    1.3570391185    1.3925603116    1.3944167250 
     1.3967248215    1.3971148225    1.3999104036    1.4015554118    1.4068151462    1.4074575413 
     1.4249633552    1.4261524323    1.4335268607    1.4362134385    1.4421203543    1.4497348048 
     1.4637535202    1.4715358058    1.4797093237    1.4833369304    1.4917435176    1.4951549726 
     1.5082746939    1.5335449314    1.5345356531    1.5504191436    1.5543964689    1.5557592001 
     1.5578184842    1.5623263419    1.5629668135    1.5663363835    1.6013469444    1.6049307999 
     1.6319963858    1.6337215670    1.6455560585    1.6514474522    1.6559490291    1.6585351514 
     1.6708595697    1.6736753139    1.6857061178    1.6866279068    1.7097293224    1.7106501608 
     1.7177601343    1.7187483895    1.7200417745    1.7232760162    1.7457716990    1.7649553367 
     1.7653382996    1.7819917174    1.7820116515    1.8098626230    1.8098804616    1.8167648373 
     1.8170572187    1.8535773993    1.8539497650    1.8735835399    1.8785315567    1.9014358190 
     1.9015637332    1.9085792825    1.9086226555    1.9101032050    1.9128529521    1.9140416331 
     1.9195817248    1.9257448673    1.9287481791    1.9408120875    1.9409321785    1.9443783049 
     1.9450829153    1.9550249557    1.9552749034    1.9711071377    1.9737055144    1.9749627451 
     1.9881461163    1.9944959601    1.9951049212    1.9994314388    2.0073010220    2.0239002639 
     2.0265806950    2.0314778830    2.0353461001    2.0400917233    2.0408947481    2.0486029637 
     2.0602559126    2.0647677909    2.0655061378    2.0718433674    2.0744933616    2.0764203368 
     2.0788727718    2.0846048384    2.0935520635    2.0963192861    2.0985723752    2.1038652842 
     2.1039938728    2.1062775852    2.1185983863    2.1192267744    2.1410147858    2.1428113577 
     2.1466750794    2.1493353493    2.1529360146    2.1552089937    2.1702086939    2.1732267943 
     2.1905155921    2.1941016754    2.2064390990    2.2212916543    2.2225079296    2.2263359177 
     2.2278092403    2.2455293628    2.2523961896    2.2542276297    2.2644636638    2.2651800475 
     2.2731794121    2.2791900121    2.3068430694    2.3111958605    2.3125090440    2.3183380746 
     2.3185811320    2.3310917321    2.3333973864    2.3374310717    2.3390867210    2.3417273031 
     2.3471607761    2.3476833434    2.3498662871    2.3653806775    2.3696738847    2.3703298503 
     2.3709649453    2.3775344127    2.3801516756    2.3874437406    2.3917321663    2.3925655787 
     2.3958324136    2.4027305124    2.4069401420    2.4075317325    2.4243172809    2.4342957573 
     2.4347773584    2.4363599091    2.4543942227    2.4693107602    2.4744010953    2.4839664967 
     2.4889545498    2.5042372408    2.5066624579    2.5235961847    2.5336664950    2.5381150815 
     2.5415055979    2.5459553831    2.5465515275    2.5554863137    2.5652999713    2.5705374658 
     2.5720598629    2.5750607164    2.5770967984    2.5782322857    2.5896936719    2.5922941372 
     2.5965233733    2.6238777685    2.6247056616    2.6325663461    2.6367895591    2.6421579678 
     2.6469127964    2.6494501881    2.6542113498    2.6638754888    2.6663281672    2.6869410084 
     2.6890566299    2.6939023499    2.7608757681    2.7609675253    2.8010353721    2.8043675390 
     2.8246531036    2.8287345505    2.8347337803    2.8347625274    2.8616175288    2.8667879767 
     2.8980097445    2.9013668476    2.9400771961    2.9403448669    2.9787126261    2.9820354762 
     3.0012943179    3.0020244162    3.0193697587    3.0301923802    3.0459395245    3.0466709767 
     3.1106513128    3.1198032580    3.1417731010    3.1541832720    3.1793633842    3.2081729892 
     3.2268104797    3.2676151219    3.2927356535    3.3011210132    3.3061827058    3.3110795890 
     4.1941122650    4.2002600507    4.2060446067    4.2139596974    4.2342473314    4.2426246860 
     4.2430116425    4.2487383472    4.2720725767    4.2859190361    4.2961854996    4.2963412875 
     4.3354752857    4.3408979954    4.3565379135    4.3567446260    4.3594441702    4.3595745436 
     4.3707336600    4.4046929076    4.4048149118    4.4172507596    4.4281937425    4.4367254143 
     4.4422269730    4.4750083715    4.4948235989    4.5227232577    4.5296839181    4.5372799372 
     4.6104776115    4.6115781000    4.6681766055    4.6952736126    4.7236001877    4.7400811320 
     4.7583376151    4.7633364989    4.8533754005    4.8536076603 
END
PROP VALUE:BYATOM MULCHARGES 96 BEGIN
    -0.3582425901   -0.3139247379   -0.3041489984  0.008415604745  0.067230680647  0.081703608730 
    -0.2333344004   -0.1595023442    0.1478558406   -0.2185539845   -0.1533033217   -0.1938641723 
     0.1520967405   -0.2254416333   -0.5779005337   -0.5793135839   -0.5572851369   -0.5023595205 
    -0.4869005766   -0.3583030507   -0.3139171665   -0.3040292141  0.008274206102  0.067234755743 
   0.081654539299   -0.2328340513   -0.1598065620    0.1481372106   -0.2189196589   -0.1531042226 
    -0.1939917670    0.1523292811   -0.2257957527   -0.5778704736   -0.5791977392   -0.1487597770 
    -0.1492333694   -0.5573940378   -0.5024145271   -0.4868954194    0.1625796482    0.1611246247 
     0.1558661442    0.1568125437    0.1492830211    0.1483711970    0.1535310781    0.1538012419 
     0.1489420553    0.1503498716    0.1510392652    0.1501231990    0.1823079598    0.1760360333 
     0.1801729440    0.1828030012    0.1776306013    0.1833132212    0.1677616281    0.1837074029 
     0.1638544211    0.1585229985    0.1632767929    0.1602751530    0.1674189172    0.1528825348 
     0.1611212967    0.1611391649    0.1625787956    0.1568023438    0.1558505822    0.1483141253 
     0.1492557615    0.1533393279    0.1536814663    0.1488070132    0.1504127004    0.1509767385 
     0.1500136841    0.1801577403    0.1759601582    0.1822672012    0.1833036437    0.1775586232 
     0.1827676190    0.1533360265    0.1532249954    0.1677914031    0.1638564802    0.1837677097 
     0.1602643171    0.1632927750    0.1585817902    0.1611357892    0.1528700812    0.1673929740 
END
MULLIKEN
        -0.35824259     -0.31392474     -0.30414900    0.0084156047     0.067230681     0.081703609
        -0.23333440     -0.15950234      0.14785584     -0.21855398     -0.15330332     -0.19386417
         0.15209674     -0.22544163     -0.57790053     -0.57931358     -0.55728514     -0.50235952
        -0.48690058     -0.35830305     -0.31391717     -0.30402921    0.0082742061     0.067234756
        0.081654539     -0.23283405     -0.15980656      0.14813721     -0.21891966     -0.15310422
        -0.19399177      0.15232928     -0.22579575     -0.57787047     -0.57919774     -0.14875978
        -0.14923337     -0.55739404     -0.50241453     -0.48689542      0.16257965      0.16112462
         0.15586614      0.15681254      0.14928302      0.14837120      0.15353108      0.15380124
         0.14894206      0.15034987      0.15103927      0.15012320      0.18230796      0.17603603
         0.18017294      0.18280300      0.17763060      0.18331322      0.16776163      0.18370740
         0.16385442      0.15852300      0.16327679      0.16027515      0.16741892      0.15288253
         0.16112130      0.16113916      0.16257880      0.15680234      0.15585058      0.14831413
         0.14925576      0.15333933      0.15368147      0.14880701      0.15041270      0.15097674
         0.15001368      0.18015774      0.17596016      0.18226720      0.18330364      0.17755862
         0.18276762      0.15333603      0.15322500      0.16779140      0.16385648      0.18376771
         0.16026432      0.16329278      0.15858179      0.16113579      0.15287008      0.16739297
PROP VALUE MULL_ATOMCLASS 37 BEGIN
    56.0000000000       0.0000000       0.0000000       0.0000000       0.0000000   40.0000000000 
        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       0.0000000 
        0.0000000 
END
PROP VALUE MULL_BONDCLASS_C_C 18 BEGIN
    41.0000000000   30.0000000000    9.0000000000       0.0000000    2.0000000000       0.0000000 
    59.9013385331   87.7358393869   28.1355811539   49.9266886195   65.2019773537   35.7135569562 
    91.6073160706  137.6033118574  218.1927624099   19.3591362572   13.3568282278    9.2412883358 
END
PROP VALUE MULL_BONDCLASS_C_H 18 BEGIN
    56.0000000000   56.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
    61.2854937242   67.0706314476   51.1709423156   52.2981954796   48.8451802494   59.9688808067 
    45.6239421078   42.6186531379   39.8145857429   46.7588539280   42.7276849731   39.0445062798 
END
PROP VALUE:ATOMPAIR MULL_BONDORDER 115  3 BEGIN
    1   2    1.0006701704 
    1   6    0.9775914725 
    1  41    0.9272997820 
    1  42    0.9359413903 
    2   3    0.9974096236 
    2  43    0.9424817195 
    2  44    0.9390391243 
    3   4    0.9810464430 
    3  45    0.9396548013 
    3  46    0.9384253077 
    4   5    0.9605222980 
    4  18    0.9855062968 
    4  19    0.9848733059 
    5   6    1.8805008703 
    5   7    1.0075888374 
    6   8  0.039173724420 
    6  17    0.9899259168 
    7   8    1.7834816274 
    7  10  0.084073416487 
    7  47    0.9113758768 
    8   9    1.0917002942 
    8  10  0.042046660218 
    8  48    0.9271742253 
    9  10    1.7066205160 
    9  12  0.077513603304 
    9  15    1.0087436018 
   10  11    1.1097070581 
   10  12  0.034047515562 
   10  49    0.9275272703 
   11  12    1.7229731279 
   11  14  0.076643182081 
   11  50    0.9146551855 
   12  13    1.1101585560 
   12  14  0.043244550101 
   12  51    0.9281179923 
   13  14    1.6840969443 
   13  16    1.0093763960 
   13  36  0.076162150640 
   14  36  0.030399280924 
   14  37    1.1209374075 
   14  52    0.9274560586 
   15  53    0.9304704649 
   15  54    0.9362923974 
   15  55    0.9306234124 
   16  56    0.9304501233 
   16  57    0.9357963900 
   16  58    0.9302515897 
   17  59    0.9359892036 
   17  60    0.9332507790 
   17  61    0.9414982184 
   18  62    0.9406942685 
   18  63    0.9461735700 
   18  64    0.9448077980 
   19  65    0.9396813544 
   19  66    0.9452592872 
   19  67    0.9444594814 
   20  21    1.0007043656 
   20  25    0.9775708942 
   20  68    0.9359338059 
   20  69    0.9272841543 
   21  22    0.9973481389 
   21  70    0.9389909255 
   21  71    0.9424854401 
   22  23    0.9810284534 
   22  72    0.9384337731 
   22  73    0.9396649144 
   23  24    0.9605335705 
   23  39    0.9855186426 
   23  40    0.9848881924 
   24  25    1.8801019711 
   24  26    1.0080917772 
   25  27  0.039450561027 
   25  38    0.9898193749 
   26  27    1.7831502041 
   26  29  0.084067396337 
   26  74    0.9114548532 
   27  28    1.0916207933 
   27  29  0.042363878863 
   27  75    0.9271596481 
   28  29    1.7064735836 
   28  31  0.077478031818 
   28  34    1.0087055986 
   29  30    1.1096250189 
   29  31  0.034380188841 
   29  76    0.9275237730 
   30  31    1.7226956779 
   30  33  0.076639945607 
   30  77    0.9148176800 
   31  32    1.1100152492 
   31  33  0.043587675870 
   31  78    0.9280981238 
   32  33    1.6840549048 
   32  35    1.0093578245 
   32  37  0.076141627106 
   33  36    1.1208543122 
   33  37  0.030823612674 
   33  79    0.9274294328 
   34  80    0.9306701669 
   34  81    0.9364274151 
   34  82    0.9305031052 
   35  83    0.9302499175 
   35  84    0.9359739632 
   35  85    0.9305155066 
   36  37    1.7010993075 
   36  86    0.9240208499 
   37  87    0.9238975583 
   38  88    0.9359463413 
   38  89    0.9415336248 
   38  90    0.9332854629 
   39  91    0.9447991748 
   39  92    0.9461710475 
   39  93    0.9406879080 
   40  94    0.9443837683 
   40  95    0.9452555361 
   40  96    0.9397505367 
END
PROP STRING:TAGGED MULL_WHATOMTYPES 4  2 BEGIN
 "C2"   "18"
 "C3"   "18"
 "Cx"   "4"
 "H"   "56"
END
PROP STRING:TAGGED MULL_WHBONDTYPES 10  2 BEGIN
 "C2_C2_d"   "9"
 "C2_C2_s"   "6"
 "C2_C3_s"   "8"
 "C2_Cx_s"   "4"
 "C2_H_s"   "12"
 "C3_C3_s"   "10"
 "C3_Cx_s"   "2"
 "C3_H_s"   "42"
 "Cx_Cx_a"   "2"
 "Cx_H_s"   "2"
END
PROP VALUE MX_DELANG =       2.587977363 
PROP STRING MX_DELANG_NAME = "C25-C27-H27"
PROP VALUE MX_DELBND =    -0.01827522011 
PROP STRING MX_DELBND_NAME = "C37-C27"
PROP VALUE MX_DELBNH =   -0.003741964952 
PROP STRING MX_DELBNH_NAME = "C24-H24a"
PROP VALUE MX_DELBNX =    -0.01827522011 
PROP STRING MX_DELBNX_NAME = "C37-C27"
PROP VALUE MX_DELDIH =      -12.46201891 
PROP STRING MX_DELDIH_NAME = "C40-C38-C28-C26"
PROP VALUE:BYATOM NATCHARGES 96 BEGIN
    -0.4884042039   -0.4643254678   -0.4640739284 -0.068443931637 -0.062794719992  0.006835980243 
    -0.2274522326   -0.2304722553 -0.025790029754   -0.2294388592   -0.2394880045   -0.2185584763 
  -0.026481087144   -0.2301983988   -0.7169629907   -0.7178951063   -0.7112506491   -0.6874340372 
    -0.6837256203   -0.4884047812   -0.4643550690   -0.4640306642 -0.068482518196 -0.062766174102 
   0.006881963245   -0.2275432315   -0.2303443894 -0.025983867746   -0.2293006082   -0.2397687128 
    -0.2183210023 -0.026752500087   -0.2299582043   -0.7169208907   -0.7178787383   -0.2269490743 
    -0.2267164606   -0.7113464516   -0.6874610816   -0.6837317373    0.2447136296    0.2483397941 
     0.2464851858    0.2344685136    0.2374758070    0.2432379330    0.2304643868    0.2352202104 
     0.2299928088    0.2261997783    0.2294329308    0.2302319495    0.2508254001    0.2422006426 
     0.2491561110    0.2506562994    0.2435535160    0.2509075353    0.2422635972    0.2538207644 
     0.2391891768    0.2355374251    0.2397177203    0.2400736270    0.2439737592    0.2327248416 
     0.2363214146    0.2483304645    0.2447184998    0.2344711001    0.2464768908    0.2431908067 
     0.2374861760    0.2304094148    0.2351000869    0.2298525506    0.2263320317    0.2293277272 
     0.2300863203    0.2491687623    0.2422151072    0.2507878052    0.2508957063    0.2436100617 
     0.2506624451    0.2263409271    0.2261406077    0.2423013975    0.2391907664    0.2538390719 
     0.2400869838    0.2397276527    0.2355648253    0.2363001766    0.2327141375    0.2439749174 
END
NPA
        -0.48840420     -0.46432547     -0.46407393    -0.068443932    -0.062794720    0.0068359802
        -0.22745223     -0.23047226    -0.025790030     -0.22943886     -0.23948800     -0.21855848
       -0.026481087     -0.23019840     -0.71696299     -0.71789511     -0.71125065     -0.68743404
        -0.68372562     -0.48840478     -0.46435507     -0.46403066    -0.068482518    -0.062766174
       0.0068819632     -0.22754323     -0.23034439    -0.025983868     -0.22930061     -0.23976871
        -0.21832100    -0.026752500     -0.22995820     -0.71692089     -0.71787874     -0.22694907
        -0.22671646     -0.71134645     -0.68746108     -0.68373174      0.24471363      0.24833979
         0.24648519      0.23446851      0.23747581      0.24323793      0.23046439      0.23522021
         0.22999281      0.22619978      0.22943293      0.23023195      0.25082540      0.24220064
         0.24915611      0.25065630      0.24355352      0.25090754      0.24226360      0.25382076
         0.23918918      0.23553743      0.23971772      0.24007363      0.24397376      0.23272484
         0.23632141      0.24833046      0.24471850      0.23447110      0.24647689      0.24319081
         0.23748618      0.23040941      0.23510009      0.22985255      0.22633203      0.22932773
         0.23008632      0.24916876      0.24221511      0.25078781      0.25089571      0.24361006
         0.25066245      0.22634093      0.22614061      0.24230140      0.23919077      0.25383907
         0.24008698      0.23972765      0.23556483      0.23630018      0.23271414      0.24397492
PROP VALUE NUMBASISFN =       712.0000000 
PROP VALUE NUMELECTRONS =       296.0000000 
PROP STRING:STATIC OPTAT 1 BEGIN
   "WB97X-D/6-31G(d)"
END
PROP VALUE:STATIC OPTENERGY =      -1557.410709 
PROP VALUE:STATIC ORIGINAL_ATOM_COUNT =       96.00000000 
PROP VALUE:BYATOM:STATIC ORIGINAL_COORDS 96  3 BEGIN
    -1.2698364540    3.1631672690  -12.7328679000    0.1080999390    3.5294982750  -13.2682842920 
     0.9115630700    2.2733067200  -13.5651028400    1.1235851110    1.3968119380  -12.3011480070 
    -0.1815978660    1.2666994070  -11.4860534690   -1.2660572810    2.0494789610  -11.7083394890 
    -0.1771593840    0.2438922730  -10.4428678200   -0.1906836980    0.5330974100   -9.1301532460 
    -0.1708499190   -0.4256592070   -8.0217409590   -0.1834480050  0.059368535000   -6.7613771340 
    -0.1696873590   -0.6949581150   -5.5219400710   -0.1827254600   -0.1014489760   -4.3155270320 
    -0.1719154570   -0.7701250250   -3.0091555560   -0.1864690670   0.00027186100   -1.8997756050 
    -0.1389645060   -1.8912704180   -8.3791532180   -0.1454858980   -2.2791274910   -3.0042443660 
    -2.5921455120    1.9078890700  -10.9978384420    1.6452781040  0.028225212000  -12.7975767040 
     2.2156129810    2.0372825730  -11.4145370080   -1.1980850700   -3.1948613910   12.7357656040 
     0.1895422760   -3.5171593350   13.2744679860    0.9531128950   -2.2360363270   13.5699986410 
     1.1402301220   -1.3560850100   12.3045212700   -0.1668197880   -1.2682718130   11.4867277520 
    -1.2269148460   -2.0837977810   11.7087808390   -0.1920035960   -0.2479795740   10.4413834580 
    -0.1944762500   -0.5399582070    9.1292082820   -0.2012166270    0.4170173650    8.0190858000 
    -0.1969004920 -0.070236803000    6.7595109500   -0.2022427940    0.6823977670    5.5189876080 
    -0.1954878680  0.087433401000    4.3132348730   -0.2003377060    0.7550705430    3.0062677360 
    -0.1908746480 -0.016159567000    1.8973955610   -0.2134282940    1.8835519640    8.3740429650 
    -0.2156365920    2.2642672470    3.0002453520   -0.1945352100    0.4216886530    0.5150213100 
    -0.1813503640   -0.4381185040   -0.5175721020   -2.5554311240   -1.9848832310   10.9956116740 
     1.6182998670  0.029073806000   12.7989470900    2.2532887300   -1.9642299480   11.4213045210 
    -1.9112890730    2.8574104770  -13.5693828080   -1.7198898680    4.0645516750  -12.2990350040 
    -0.0009781940    4.1282088570  -14.1800133730    0.6368721110    4.1595032060  -12.5437691220 
     0.3822067970    1.6965381500  -14.3364483550    1.8778369310    2.5545250060  -14.0026835560 
    -0.1322261840   -0.7815955900  -10.7973876150   -0.2160555870    1.5868168190   -8.8500500460 
    -0.2067867970    1.1414807520   -6.6253458730   -0.1484900130   -1.7757382540   -5.5915935380 
    -0.2037488090    0.9881631300   -4.2827959300   -0.2047562120    1.0840607770   -2.0223716160 
    -1.0208155450   -2.1605169990   -8.9713527640   -0.1305975030   -2.5569644060   -7.5139067450 
     0.7599118590   -2.1241073010   -8.9611176900   -1.0288933310   -2.6795432690   -3.5141992300 
    -0.1384328260   -2.7175155420   -2.0044113330    0.7521949440   -2.6483409010   -3.5128241550 
    -2.7520807960    2.7596273410  -10.3287579910   -2.6806610760    0.9911393870  -10.4094960760 
    -3.4080135290    1.8866951620  -11.7289368490    1.9678233220   -0.6145622750  -11.9708129740 
     0.8740767470   -0.5102024070  -13.3606940950    2.5115769650    0.1549232640  -13.4577835960 
     2.4932369100    1.3826582150  -10.5802328400    3.1286567890    2.2290765100  -11.9899338720 
     1.8865314640    2.9898690350  -10.9851650890   -1.6191801090   -4.1106930510   12.3031236650 
    -1.8502559310   -2.9073267660   13.5704523370    0.7389510650   -4.1320008580   12.5522853710 
   0.097372752000   -4.1170229740   14.1873045290    1.9268181510   -2.4862217340   14.0099426270 
     0.4046822930   -1.6743161900   14.3391212120   -0.1787207770    0.7791002360   10.7938911020 
    -0.1874741940   -1.5944623480    8.8510272830   -0.1880773620   -1.1527652410    6.6251439010 
    -0.2120139110    1.7634243230    5.5872756930   -0.1854123110   -1.0023576210    4.2815798680 
    -0.1794291970   -1.0999672330    2.0205670470    0.6773452210    2.1439797110    8.9567737770 
    -0.2237918030    2.5478159340    7.5077283440   -1.1037010590    2.1274381960    8.9646296330 
     0.6701452660    2.6585095320    3.5109074240   -0.2179972800    2.7020750610    2.0001468730 
    -1.1111410500    2.6404580730    3.5075372960   -0.2090283630    1.4877918610    0.3138849950 
    -0.1667960970   -1.5042641220   -0.3166807900   -2.6876382420   -2.8425646030   10.3280729670 
    -3.3729173160   -1.9874811520   11.7252041940   -2.6712343770   -1.0725420420   10.4051610390 
     2.4867828670 -0.069312406000   13.4611070890    0.8296666300    0.5445627230   13.3593820210 
     1.9224545950    0.6797723490   11.9714019610    1.9547622150   -2.9275026970   10.9934493170 
     3.1707704000   -2.1263163010   11.9987718790    2.5120024660   -1.3030950050   10.5860554680 
END
PROP STRING ORIGINAL_CRCS_HESS = "c09df5de"
PROP VALUE OVALITY =       1.883946071 
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 96  10 BEGIN
    -0.5252794560    0.5841754405   -0.2805570514   -0.1798455175 -0.011445809936  0.003560750883 
   0.007885059053  0.012208685271  0.008826858435 -0.024568686906 
    -0.2342537255   -0.5162442049   -0.8378491200    0.7249754271  0.013905515744 -0.010200725650 
  -0.003704790094 -0.033058170086  0.034337971629  0.015988259202 
    -0.4453229889 -0.021446665933    0.8103370002    0.5336569787 -0.013719776602  0.011868677315 
   0.001851099288 -0.013324608417 -0.031313343247   0.00085962967 
     1.5973779081   -0.4774200569   -0.1565666467    0.6033646934 -0.010445921119  0.005567369551 
   0.004878551568 -0.022957423790  0.008864033231  0.017598960582 
    -0.2184913066   -1.6893166684   -0.4813184320    2.1733991484  0.019298987446 -0.001220974191 
  -0.018078013255 -0.075472414798  0.015890625070  0.060321491235 
   0.053632762981   -1.8655971871    1.4198705543   -0.1735952630  0.011891513801  0.006663428020 
  -0.018554941821  0.005248489828 -0.050582926389  0.064198099308 
    -0.1362587622   -0.1256174476    1.6715851997    0.8373788181  0.021418850438 -0.012933334655 
  -0.008485515782 -0.036962758669 -0.059797271367   -0.0009898894 
    -0.3426668344   -0.1118677334   -0.9601903414    1.6715669723   0.00017599795 -0.007262844240 
   0.007086846290 -0.062787431458  0.035749182417  0.007232829078 
   0.081107508992   -0.0004169123   -0.6407365930    0.3224652302 -0.005981704770  0.005012451040 
    0.00096925373 -0.011425886805  0.022291073223 -0.001616809908 
    -0.4195521404 -0.014027944989   -0.5581631306    0.5499156152 -0.009584337765  0.008070808834 
   0.001513528930 -0.019747873271  0.020779461854   -0.0003207071 
    -0.1168847628 -0.017263507430    1.2593475223   -0.6486584993  0.002796304109 -0.004494858937 
   0.001698554828  0.023984731127 -0.046373599500   0.00056921980 
    -0.2259020285  0.019188946433   -0.7795448757    0.9260624022  0.006571486800 -0.008132587478 
   0.001561100678 -0.034205885730  0.028575461864   0.00051196004 
   0.054303816975 -0.035991307656    0.3075389121  0.098845694637 -0.002751733906   0.00065109737 
   0.002100636532 -0.003676785934 -0.011343778158   0.00023836230 
    -0.3219057532 -0.001851628198   -0.7470513753    1.1341543272 -0.002653270395   0.00075030460 
   0.001902965792 -0.042144422025  0.027553499685  0.001161997645 
    -0.6555594859  0.014527509482    0.5903688095  0.046724618305 -0.004459240456 -0.005179780863 
   0.009639021319 -0.001028170089 -0.022718542008   0.00036396098 
    -0.4926528291  0.009868688439    0.9442702249   -0.3347371054   -0.0001884632 -0.011005246388 
   0.011193709583  0.012303154160 -0.034609606229  0.001799461320 
    -0.7858460980    0.2053101547 -0.025695455880  0.075345646007 -0.021021034214 -0.016096512970 
   0.037117547184 -0.003038036392 -0.004124386535 -0.009080629432 
    -0.8884597506  0.076141725597   -0.1676329284  0.050413234944 -0.011127652941  0.006185085810 
   0.004942567131 -0.003311389579  0.010624060859 -0.001971625618 
    -1.0576495152    0.4406356169 -0.040997107508    0.3251240149  0.007721480646  0.017194371358 
  -0.024915852004 -0.009818737276  0.004108501262 -0.018192284480 
    -0.4824570212    0.5311964572    0.4195586115    0.1212405662 -0.010429627847  0.002124601604 
   0.008305026243 -0.009570255087 -0.014010799985 -0.021320807543 
    -0.2288332303   -0.5588158283    0.8164979299   -0.6952294493  0.009661231793 -0.005505721397 
  -0.004155510396  0.031118934318 -0.033158777580  0.017770707294 
    -0.4898204007  0.079975101060   -0.8620503309   -0.4936977857 -0.009571254745  0.007049206187 
   0.002522048558  0.013158388719  0.032525048531 -0.002740970860 
     1.6460632054   -0.3304714479 -0.084422125843   -0.7578429058 -0.010341471788  0.006221719310 
   0.004119752478  0.028241097699   0.00060330004  0.012162496054 
    -0.2871768641   -1.3896174657    0.4693410023   -1.9151041495  0.018105665320 -0.003369504607 
  -0.014736160713  0.066919539152 -0.015762988644  0.049621818986 
   0.075884739153   -1.8119886982   -1.1730204673 -0.086279752484  0.005521409089  0.008673114247 
  -0.014194523335  0.004327956883  0.042316610704  0.063370062495 
    -0.1465398209   -0.1060594155   -1.6135277109   -0.6323346299  0.016910650579 -0.009591717543 
  -0.007318933035  0.028687837740  0.058393966369   -0.0005410027 
    -0.3379831825   -0.1017249634    0.9109358900   -1.4230499457   4.0737118E-05 -0.006776752660 
   0.006736015543  0.053420398656 -0.034100965184  0.006134231231 
   0.057363230539 -0.006110601443    0.4111606094   -0.1243172245 -0.005278840383  0.004576830052 
    0.00070201033  0.004167122732 -0.014147197066 -0.001117520096 
    -0.3850514856 -0.042010123713    0.6475252205   -0.5249824792 -0.008029547904  0.006910617972 
   0.001118929931  0.019178321479 -0.023806673915   0.00058125642 
    -0.1703451055  0.048611051157   -1.1398162176    0.7996004226  0.001599022277 -0.004404595846 
   0.002805573568 -0.029192033141  0.042288535392 -0.001540625059 
    -0.1705671443 -0.023833137532    0.9947600056   -0.7860259919  0.007177027850 -0.008173428962 
    0.00099640111  0.028986520657 -0.036781565270  0.001711530476 
  -0.010237967446 -0.023111096809   -0.3112259657 -0.060566515845 -0.003405792495   0.00067943343 
   0.002726359067  0.002209754143  0.011852552873   -0.0001158997 
    -0.3095017919 -0.015110303221    0.8428822631   -0.9338924617 -0.002922332302   0.00076076922 
   0.002161563083  0.034193571312 -0.031185390945  0.001234932433 
    -0.5956613615  0.049526263712   -0.6791059044  0.036580083342 -0.003569196605 -0.006701558311 
   0.010270754916 -0.001916530200  0.025682911715   -0.0009034060 
    -0.4658143705  0.055977812249   -0.9607858687    0.3475861734   -0.0008541168 -0.011011248655 
   0.011865365488 -0.012692335220  0.035323637544   0.00030438170 
    -0.2584818536  0.004640955587   -0.7685823797    0.6137010272 -0.004966310705   0.00086168256 
   0.004104628143 -0.022588765814  0.028478525721   -7.433801E-05 
    -0.2425902050 -0.004654475398    0.7816458631   -0.4255256240 -0.004345204127   6.4538663E-06 
   0.004338750260  0.015385617621 -0.029003036697   -0.0001422366 
    -0.7887001621    0.2284780056  0.008760347825   -0.1598423251 -0.012641726771 -0.008779626207 
   0.021421352978  0.005751544314  0.004254964246 -0.009422207592 
    -0.8507132372  0.062322756736  0.085367911809 -0.025439916645 -0.008789458427  0.003389650413 
   0.005399808013  0.002383477090 -0.006701897955 -0.001890953665 
    -1.1078065572    0.5404951082  0.036125641342   -0.3915810757  0.014153298540  0.011922817294 
  -0.026076115834  0.013405172819 -0.004227830427 -0.022190706948 
     0.1590404728       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1872518193       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1954071101       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1169401377       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1599568347       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1301965439       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2652880660       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1956169319       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2027007863       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2114621958       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2058322436       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2196918058       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2048696100       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2062211521       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1936642299       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1817725371       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2155127949       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1809304229       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1750141113       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2067987974       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1983281384       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1689870880       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1829237488       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1852560659       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1894211046       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1935410972       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2037507869       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1884534695       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1553462384       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1166727924       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1938343505       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1303472105       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1678268029       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2522166287       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1949364946       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2051774251       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2048811803       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2153756258       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2226114935       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1809299200       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2063343209       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1935148681       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1753482267       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2107029874       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1777683282       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2092671734       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2055003745       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1686075364       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2024376135       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2047028859       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1787652633       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1771890723       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1666829830       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.2027300029       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1944787360       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
     0.1902173891       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE Q1_CHARGES 456 BEGIN
     0.4251203045   -0.8188036597   -0.3733737151    0.3516508798 -0.049041030321    0.1345027748 
    -0.1145145136    0.4707633631    0.3450277516   -0.8966116111   -0.5209783417    0.8240111414 
    -1.0585907555    0.7641135602    0.6500157283   -0.7834812438    0.2936754825   -1.5774432113 
     0.9283311845    0.2460927299   -0.2401016821   -0.1926155567    1.0229146724   -0.8213830158 
     0.7405464878   -0.7873157961   -0.8556764336    0.2765862417   -0.3922311416    0.8039532352 
    -0.5323750373    0.5906939008    0.1098494297    0.3453832900    0.9133829058   -0.4752235913 
     0.2265849312   -0.7573036215    0.4258114680    0.7505742326   -1.8110371230    2.2466285562 
    -0.6423886993    0.5693615561    2.4105971089   -2.9014517003 -0.008799277982   -2.8423497576 
     0.5545088784    2.2064391519   -2.1385364873    2.4463537102    1.7968670165   -1.6186358812 
    -0.4523029430  0.005458281815    0.3542807763   -0.1519284937   -2.2277288240    2.0398056073 
  -0.014704090172    0.5220904484    1.8331569916   -2.1772419853    0.7371642935   -0.9710033061 
    -1.8335910166    0.4264628544   -0.4225195325    1.7639265805 -0.096911148383  0.032765263716 
    -1.2460265793    0.9974976343    1.9945525835   -1.8874025415   -0.4024661892   -2.0005283504 
     1.6630422608    0.6028102321   -0.1014947803 -0.030442143118   -0.7118500502    0.8524200629 
     0.4093518490   -0.3689986542    0.1799566545   -0.5887081140    0.6648813793   -0.2240086948 
    -0.1954461460   -0.1264785860   -0.5942796340    0.7099646640    0.6346156642   -0.6814628274 
  -0.028401105884   -0.7890533129    0.7177444963 -0.066755352765  0.001445948252  0.044939335717 
     1.4151149709   -1.5494522942   -0.7517775651    0.7709534572   -0.4176521299    1.2853450886 
    -1.3305628688    0.4147612945    0.1074833385  0.009996767214   -1.0438283890    0.7968455655 
     1.0843894730   -1.0910994365   -0.1175740419   -1.1990382798    1.1351590396  0.091763935031 
  -0.094404803451  0.036985564589    0.3750332602   -0.3481081308    0.1469779976 -0.084123827166 
    -0.2693136401    0.1435833893   -0.1414737716    0.2891477785 -0.043860411667 -0.086460695624 
    -0.9013233442    0.8553650393    1.3180583940   -1.3354462316   -0.2817019259   -1.3493380864 
     1.2420160062    0.2607855026 -0.085339182714   -0.1581294557    0.5431978521   -0.8045261846 
     0.1228479747 -0.016869671749   -0.4988680925    0.3322705356   -0.4741729374    0.3840296764 
   0.006531887349   -0.1095544224    0.9293351186   -1.3004681388   -0.3049375870    0.4840395810 
    -0.4306226218    0.7892516758   -0.9549549037    0.3987265818   -0.1309220481   -0.5489598677 
    -0.4179982027   -0.1398219360    0.4636123121    0.2975592703   -0.3792855443    0.1116741763 
   0.071283906099   -0.1129881640   -0.1173510218   -0.3323192280   -0.1120329665  0.091485377386 
   0.002432363861 -0.053777675360  0.007565328012   -0.3141303972    0.2039867236   -0.2643182545 
     0.4679098387   -0.4849422478    0.1164153612    0.1013522879  0.015905756587   -0.8419042817 
    -0.5524419037 -0.028809801290    0.4890020028   -0.3401365279    0.4078629994   -0.7670282700 
     0.5007216569   -0.5487111845  0.085705208312  0.019496524246   -0.8798469002    0.4337748481 
     0.2686763213 -0.003108224663   -0.6194371789    0.8165458622    0.8052429305   -0.9840703370 
    -0.7725315275    0.6271711620    0.2669965752    0.8391217970   -1.5507100331    0.3428375193 
  -0.070510952001   -0.2675340960   -0.9609238607    1.0348423108   -0.7080276989    0.6697336356 
     0.7514460063   -0.3559197468    0.3641285980   -0.9470545971   -0.3535338349    0.4246968946 
   0.087705827042    0.3940012105   -0.6700130971    1.0996196777    0.9282104817    0.4535808638 
    -0.5739866492   -0.1442181688   -1.4728639573    1.8648566663    0.5148986276   -0.6552007906 
    -2.5424518187    2.1204097310    1.8442529766    0.5853887748   -2.4887302452 -0.057736828423 
    -2.1279168120    2.2815760966   -1.2836345558    1.5154136643   -0.2443650198 -0.090665180413 
     2.0515295582   -1.8778787571   -0.4654685857    0.3172943307 -0.023530044281    0.4170334291 
    -2.0527952756    1.7893970062   -0.7318249421    0.5247611066    1.5913891362   -0.5595719038 
     0.5448957203   -1.6462940534   -0.1015979151  0.035331787957    0.9426116880   -1.1778597073 
    -1.6032550168    1.7029415868    0.4391420527    1.4789393480   -1.7750865800   -0.2791504267 
  -0.095706869473 -0.023685181075    0.5677136313   -0.4428178438   -0.1407136937    0.1695661588 
    -0.2005513581    0.3669876204   -0.3139349437    0.1705057098   -0.2087116587 -0.068358579363 
     0.8095802440   -0.7163356621   -0.6463655399    0.5960542917   -0.1129637353    0.7505524098 
    -0.8476206921  0.059117436302  0.065644832535 -0.059495340850   -1.4061280827    1.2634687337 
     0.9645883425   -0.9285326350    0.1973498048   -1.3176489444    1.3399835827   -0.2895753987 
   0.061734713696  0.082038061499    1.0492601283   -1.2859718602   -0.9289764350    0.9195529407 
    -0.1301430624    1.1737534666   -1.2714901569    0.1596750594 -0.091099924990  0.004816597630 
    -0.3504160086    0.3653912425 -0.038873031976    0.1045844428    0.2581019264   -0.1782643739 
     0.1802528579   -0.2647316953 -0.070424458299 -0.063983857317    0.9673687502   -1.0104857718 
    -1.1076123025    1.0992160954  0.047983959531    1.1615357174   -1.2692403697 -0.063859554814 
  -0.026462769560   -0.1825610341   -0.9281492079    0.6414850373  0.097840692000  0.036179831729 
     0.3665218365   -0.5547749823    0.4713664722   -0.5171072373  0.059321478578   -0.1740154064 
    -1.3152954069    0.9488414604    0.5117035997   -0.3111257398    0.3800608687   -0.9445814048 
     0.8406423792   -0.4613661991 -0.079873857568 -0.094944293806   -0.9160306255    0.8856681846 
     0.7475626560   -0.6975437397  0.082278037996   -0.9737836961    0.9248874790   -0.1367019985 
  -0.090203783736 -0.065782269870    0.8912306036   -0.9393541704   -0.4773153233    0.5365743366 
    -0.2802254538    0.8033896869   -0.8469711590    0.2260673278  0.011385824223   -0.4831516203 
  -0.079447099738   -0.2965906377 -0.004753855041    0.3772934935 -0.067496973146    0.1246200493 
   0.068977516694   -0.4395368600   -0.1104086422   -0.2744634093 -0.017399675586 -0.065594569887 
  -0.015473827669 -0.017695592853   -0.2028510004    0.1166294183   -0.2211629180 -0.042293019569 
     0.6527253356   -0.5214094579  0.018337506576  0.057692488240   -0.9155874986  0.049755924094 
    -0.3542472945    0.6279883772 -0.027602980543   -0.6954589574    0.1590404728    0.1872518193 
     0.1954071101    0.1169401377    0.1599568347    0.1301965439    0.2652880660    0.1956169319 
     0.2027007863    0.2114621958    0.2058322436    0.2196918058    0.2048696100    0.2062211521 
     0.1936642299    0.1817725371    0.2155127949    0.1809304229    0.1750141113    0.2067987974 
     0.1983281384    0.1689870880    0.1829237488    0.1852560659    0.1894211046    0.1935410972 
     0.2037507869    0.1884534695    0.1553462384    0.1166727924    0.1938343505    0.1303472105 
     0.1678268029    0.2522166287    0.1949364946    0.2051774251    0.2048811803    0.2153756258 
     0.2226114935    0.1809299200    0.2063343209    0.1935148681    0.1753482267    0.2107029874 
     0.1777683282    0.2092671734    0.2055003745    0.1686075364    0.2024376135    0.2047028859 
     0.1787652633    0.1771890723    0.1666829830    0.2027300029    0.1944787360    0.1902173891 
END
PROP VALUE Q1_COORDS 456  3 BEGIN
    -1.5120107000    6.3772086000  -24.0041295000   -1.7120107000    6.3772086000  -24.0041295000 
    -1.6120107000    6.4772086000  -24.0041295000   -1.6120107000    6.2772086000  -24.0041295000 
    -1.6120107000    6.3772086000  -23.9041295000   -1.6120107000    6.3772086000  -24.1041295000 
    -1.6697457269    6.3194735731  -24.0618645269   -1.5542756731    6.4349436269  -24.0618645269 
    -1.5542756731    6.3194735731  -23.9463944731   -1.6697457269    6.4349436269  -23.9463944731 
     1.1319443000    6.6180954000  -25.1179448000    0.9319443000    6.6180954000  -25.1179448000 
     1.0319443000    6.7180954000  -25.1179448000    1.0319443000    6.5180954000  -25.1179448000 
     1.0319443000    6.6180954000  -25.0179448000    1.0319443000    6.6180954000  -25.2179448000 
     0.9742092731    6.5603603731  -25.1756798269    1.0896793269    6.6758304269  -25.1756798269 
     1.0896793269    6.5603603731  -25.0602097731    0.9742092731    6.6758304269  -25.0602097731 
     2.1301909000    3.9994233000  -25.7722362000    1.9301909000    3.9994233000  -25.7722362000 
     2.0301909000    4.0994233000  -25.7722362000    2.0301909000    3.8994233000  -25.7722362000 
     2.0301909000    3.9994233000  -25.6722362000    2.0301909000    3.9994233000  -25.8722362000 
     1.9724558731    3.9416882731  -25.8299712269    2.0879259269    4.0571583269  -25.8299712269 
     2.0879259269    3.9416882731  -25.7145011731    1.9724558731    4.0571583269  -25.7145011731 
     2.3629469000    2.2767108000  -23.4391918000    2.1629469000    2.2767108000  -23.4391918000 
     2.2629469000    2.3767108000  -23.4391918000    2.2629469000    2.1767108000  -23.4391918000 
     2.2629469000    2.2767108000  -23.3391918000    2.2629469000    2.2767108000  -23.5391918000 
     2.2052118731    2.2189757731  -23.4969268269    2.3206819269    2.3344458269  -23.4969268269 
     2.3206819269    2.2189757731  -23.3814567731    2.2052118731    2.3344458269  -23.3814567731 
   0.014312500000    2.4952469000  -21.7440020000   -0.1856875000    2.4952469000  -21.7440020000 
  -0.085687500000    2.5952469000  -21.7440020000 -0.085687500000    2.3952469000  -21.7440020000 
  -0.085687500000    2.4952469000  -21.6440020000 -0.085687500000    2.4952469000  -21.8440020000 
    -0.1434225269    2.4375118731  -21.8017370269 -0.027952473081    2.5529819269  -21.8017370269 
  -0.027952473081    2.4375118731  -21.6862669731   -0.1434225269    2.5529819269  -21.6862669731 
    -1.7406936000    4.3170594000  -22.0372015000   -1.9406936000    4.3170594000  -22.0372015000 
    -1.8406936000    4.4170594000  -22.0372015000   -1.8406936000    4.2170594000  -22.0372015000 
    -1.8406936000    4.3170594000  -21.9372015000   -1.8406936000    4.3170594000  -22.1372015000 
    -1.8984286269    4.2593243731  -22.0949365269   -1.7829585731    4.3747944269  -22.0949365269 
    -1.7829585731    4.2593243731  -21.9794664731   -1.8984286269    4.3747944269  -21.9794664731 
    -0.1519224000    0.5912771000  -19.7041018000   -0.3519224000    0.5912771000  -19.7041018000 
    -0.2519224000    0.6912771000  -19.7041018000   -0.2519224000    0.4912771000  -19.7041018000 
    -0.2519224000    0.5912771000  -19.6041018000   -0.2519224000    0.5912771000  -19.8041018000 
    -0.3096574269    0.5335420731  -19.7618368269   -0.1941873731    0.6490121269  -19.7618368269 
    -0.1941873731    0.5335420731  -19.6463667731   -0.3096574269    0.6490121269  -19.6463667731 
    -0.3462677000    1.1553815000  -17.2372993000   -0.5462677000    1.1553815000  -17.2372993000 
    -0.4462677000    1.2553815000  -17.2372993000   -0.4462677000    1.0553815000  -17.2372993000 
    -0.4462677000    1.1553815000  -17.1372993000   -0.4462677000    1.1553815000  -17.3372993000 
    -0.5040027269    1.0976464731  -17.2950343269   -0.3885326731    1.2131165269  -17.2950343269 
    -0.3885326731    1.0976464731  -17.1795642731   -0.5040027269    1.2131165269  -17.1795642731 
    -0.4452679000   -0.6569963000  -15.1531710000   -0.6452679000   -0.6569963000  -15.1531710000 
    -0.5452679000   -0.5569963000  -15.1531710000   -0.5452679000   -0.7569963000  -15.1531710000 
    -0.5452679000   -0.6569963000  -15.0531710000   -0.5452679000   -0.6569963000  -15.2531710000 
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    -0.9439844000   -4.9787219000   -3.8025022000    0.8545609000   -4.8887749000   -6.6142291000 
    -4.1557655000    6.0573762000  -19.1603152000   -4.6576139000    2.7641715000  -19.4671755000 
    -5.8415984000    4.8949325000  -21.7787391000    3.1271438000   -1.7546157000  -22.8775845000 
     0.8579779000   -1.1534930000  -25.2782803000    4.1038195000   -0.5149096000  -25.8135438000 
     4.7688771000    1.8134379000  -20.1942301000    6.3385167000    2.7395824000  -23.0113082000 
     4.5398847000    4.9670630000  -21.2591768000   -1.9867718000   -8.3016488000   23.0580316000 
    -2.8569982000   -6.1809703000   25.4414402000    2.4795120000   -7.5217020000   23.6964429000 
     1.1756161000   -7.8889437000   26.7326956000    3.9312453000   -4.0883860000   26.7052483000 
     0.7489345000   -3.1945616000   27.1160716000   -0.1745672000    1.3546057000   20.2931409000 
    -0.4310120000   -3.1417688000   16.6792480000   -0.6732520000   -2.2658448000   12.5334469000 
    -0.8616631000    3.2673508000   10.5803431000   -0.8387077000   -1.9474218000    8.0725366000 
    -0.9155009000   -2.0673943000    3.8358087000    1.1325940000    3.9312340000   16.8862159000 
    -0.7068933000    4.6630167000   14.1975328000   -2.1938737000    3.8771823000   17.0835797000 
     0.6315789000    5.0233844000    6.6444448000   -1.1838105000    5.0488178000    3.8413352000 
    -2.6980731000    4.9222030000    6.8123468000   -1.0509608000    2.8582223000    0.6361410000 
    -0.9307855000   -2.7785135000   -0.6160903000   -3.9740976000   -6.1984501000   19.0702561000 
    -5.7159634000   -5.1356631000   21.6943981000   -4.5958639000   -2.9310213000   19.4209124000 
     4.0171652000    0.5590804000   25.8640120000    0.7572326000    1.1008418000   25.3093307000 
     3.0249689000    1.7994979000   22.9337853000    4.6610407000   -4.8578712000   21.2565819000 
     6.3751452000   -2.5930422000   23.0454831000    4.7994843000   -1.6881419000   20.2249944000 
END
PROP VALUE Q1_LINDEPS =       242.0000000 
PROP VALUE Q1_POINTS =       456.0000000 
PROP VALUE Q1_PRMS =       1.607598061 
PROP VALUE Q1_RMS =       1.948200897 
PROP VALUE QC0_TIME 1  2 BEGIN
    23718.9000000    2044.0424221 
END
PROP STRING QCBUILDTAG = "Mar 29 2024"
PROP VALUE QC_ENERGY_LIST 1 BEGIN
    -1557.4107090 
END
PROP VALUE QC_OPTCYCLES =       27.00000000 
PROP VALUE QM_DIPOLE 3 BEGIN
  -0.082051108058 -0.003600889812 -0.019467827983 
END
PROP VALUE QM_OCTPOLE 10 BEGIN
   131.0353361220   -7.9407123232  -20.6642280315    3.1845609353   -1.8658227520 -188.7629840948 
   260.1887562588   57.7276479728   22.5300507834    4.7561513879 
END
PROP VALUE QM_QUADPOLE 6 BEGIN
   -51.4582529086   17.8926402771   33.5656126315   -1.2445757524   -0.1544136902   -0.6197407712 
END
PROP VALUE Q_MINUS_MUL =     -0.5793135839 
PROP VALUE Q_MINUS_NAO =     -0.7178951063 
PROP VALUE Q_PLUS_MUL =      0.1837677097 
PROP VALUE Q_PLUS_NAO =      0.2538390719 
PROP VALUE SCF0_TIME 1  2 BEGIN
   480.8040070000   36.3659369946 
END
PROP VALUE SCF_CTIME =       480.8040070 
PROP VALUE SCF_ITERS =       6.000000000 
PROP VALUE SCF_WTIME =       36.36593699 
PROP VALUE SYM_ORD =       1.000000000 
PROP STRING SYM_STRING = "C1"
PROP VALUE TOTAL_MASS =       536.4382000 
PROP VALUE TOT_ELECTRONEG =      0.1234299866 
PROP VALUE TOT_HARDNESS =      0.1049715045 
PROP VALUE WEIGHT =       536.8880000 
PROP VALUE WEIGHT_ISO =       536.4382000 
PROP VALUE drvTime 1  2 BEGIN
   299.0500000000   26.3498511314 
END
PROP VALUE TOTAL_WALL_TIME =       34.2440
