 Spartan Properties Archive 132
    
PROP STRING INITIAL_KEYWORDS 2 BEGIN
   "CONFANAL"
   "MMFF"
END
PROP STRING PREFERENCE_KEYWORDS 1 BEGIN
   "MM:CONF_SELECTION_RULE=2"
END
PROP STRING CALCULATION_PRODNAME = "MacSPARTAN '14"
PROP STRING CALCULATION_VERSION = " 14.112_"
PROP STRING CALCULATION_TARGET = "x86/Darwin"
PROP STRING CALCULATION_CPUTARGET = "P4e"
PROP STRING CALC_MACHINEHOSTNAME = "Patricks-MacBook-Air-2.local"
PROP STRING CALC_START_TIMESTAMP = "Thu Nov 14 10:18:55 2013"
PROP STRING CALC_START_TIMESTAMP2 = "2013-11-14 10:18:55.821"
PROP STRING CALCULATION_EXE_PATH = "/Applications/Spartan 14.app/Contents/SharedSupport/P4e"
PROP STRING CALCULATION_EXE_TIME = "2013-10-23 12:12"
PROP STRING CALCULATION_PATCH_LEVEL = "p1.1.2"
PROP VALUE:STATIC ORIGINAL_ATOM_COUNT =       22.00000000 
PROP VALUE:BYATOM:STATIC ORIGINAL_COORDS 22  3 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000    1.0800000000 
     0.1424890000    1.5496750000    3.0512200000   -1.5202660000   -0.3325460000    3.0512200000 
    -1.2649270000    1.1174370000    3.4927570000   -1.4074150000   -0.4322390000    1.5215390000 
     0.2553400000    1.4499820000    1.5215380000    0.9123300000    0.9783670000    3.5485660000 
    -0.8583630000   -1.0260400000    3.5485660000   -2.0255180000    1.7893430000    3.1233750000 
    -2.1772560000    0.1390690000    1.0241920000   -0.4065630000    2.1434760000    1.0241920000 
     0.7605920000   -0.6719070000    1.4493830000    0.2386740000    2.5957730000    3.3018770000 
    -2.5465110000   -0.5570290000    3.3018780000   -1.2649260000    1.1174360000    4.5727580000 
    -1.5437660260   -1.9151784960    1.1662083830   -0.7752864260   -2.4898854480    1.6957053370 
    -1.4171339890   -2.0450000410  0.085316763000   -2.5364880320   -2.2722447780    1.4632314260 
     1.5951593730    1.7430569210    1.1942901750    1.6492454250    1.6283961010    0.2447157460 
END
PROP VALUE:BYATOM MM_KFORMAL_CHARGE 22 BEGIN
        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 DIPDERIV 66  3 BEGIN
        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       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 
     0.3765523705       0.0000000       0.0000000       0.0000000    0.3765523701       0.0000000 
        0.0000000       0.0000000    0.3765523703       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       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       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 
        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 
    -0.9144843271       0.0000000       0.0000000       0.0000000   -0.9144843281       0.0000000 
        0.0000000       0.0000000   -0.9144843275    0.5379319572       0.0000000       0.0000000 
        0.0000000    0.5379319577       0.0000000       0.0000000       0.0000000    0.5379319577 
END
PROP VALUE MM_ENERGY 20 BEGIN
     6.3003017233    1.0073054346    1.3464566817  0.021395441571       0.0000000   -5.1709762665 
        0.0000000    9.8980725773       0.0000000   -0.4389873722       0.0000000   -0.3629647732 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000 
END
PROP VALUE SOLV_SM50R =      -4.590712666 
PROP VALUE MM_SOLVATION =      -4.590712666 
PROP VALUE SOLV_CORRECTION =      -4.590712666 
PROP VALUE:BYATOM GRADIENT 22  3 BEGIN
    -2.294388E-09   -5.001112E-09   -3.631247E-09   2.3559970E-08   -1.846026E-09   1.2571487E-08 
    -9.446264E-09   -6.486737E-09   2.4953548E-09   2.3825931E-08   -4.702638E-09   -7.873267E-10 
    2.8683638E-09   -5.566968E-10   -5.202847E-09   -2.581622E-08   1.3796753E-08   -1.678056E-08 
    -1.440301E-08   1.7838715E-08   2.0731073E-08   -7.124740E-09   7.0476587E-09   -6.370194E-09 
    -1.301574E-08   9.4433968E-09   -4.377027E-09   4.0700104E-09   -1.809329E-09   4.7237542E-09 
    1.6431090E-08   -1.349214E-08   1.2081747E-08   3.6868489E-09   -8.175943E-09   1.3598087E-09 
    -1.324626E-08   7.4176558E-09   -8.182556E-09   2.6119550E-09   -1.044380E-08   -4.185732E-09 
    -9.199356E-09   -1.739058E-09   3.2172554E-09   7.3936291E-11   1.2876329E-09   7.7348077E-10 
    2.1861845E-08   -7.340499E-09   8.2156704E-09   -1.448690E-08   1.3919119E-08   -1.294272E-08 
    -1.792365E-09   8.8146448E-10   7.4688481E-09   2.6768533E-09   -2.556387E-09   -2.410297E-10 
    8.5465990E-09   -5.633041E-09   -3.888195E-08   6.1183389E-10   -1.848989E-09   2.7944705E-08 
END
PROP VALUE GRAD_INFO 10 BEGIN
    9.4524909E-08   4.0206730E-08   2.0152778E-08   -3.888195E-08   1.1635212E-08   21.0000000000 
   157.0000000000  157.0000000000   11.0000000000       0.0000000 
END
PROP VALUE GNORM =   9.452490884E-08 
PROP VALUE:BYATOM MM_VDWRAD 22 BEGIN
     1.4849242405    1.9688694960    1.9688694960    1.9688694960    1.9688694960    1.9688694960 
     1.9688694960    1.4849242405    1.4849242405    1.4849242405    1.4849242405    1.4849242405 
     1.4849242405    1.4849242405    1.4849242405    1.4849242405    1.9688694960    1.4849242405 
     1.4849242405    1.4849242405    1.7790744214    1.3068992523 
END
PROP VALUE:BYATOM MM_ATOM_TYPES 22 BEGIN
     5.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000 
     1.0000000000    5.0000000000    5.0000000000    5.0000000000    5.0000000000    5.0000000000 
     5.0000000000    5.0000000000    5.0000000000    5.0000000000    1.0000000000    5.0000000000 
     5.0000000000    5.0000000000    6.0000000000   21.0000000000 
END
PROP STRING MMFF94_CLASS = "BASE"
PROP STRING:BYATOM MM_ATOM_TDESC 22 BEGIN
   "HC"
   "CH2R"
   "CH2R"
   "CH2R"
   "CH2R"
   "CHR3"
   "CHR3"
   "HC"
   "HC"
   "HC"
   "HC"
   "HC"
   "HC"
   "HC"
   "HC"
   "HC"
   "CH3R"
   "HC"
   "HC"
   "HC"
   "OR"
   "HOR"
END
PROP VALUE:BYATOM MM_FORMAL_CHARGE 22 BEGIN
        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:BYATOM MM_CHARGE 22 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
     0.2800000000       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   -0.6800000000    0.4000000000 
END
PROP VALUE MM_TOTAL_CHARGE =       0.000000000 
PROP VALUE MM_DIPOLE 4 BEGIN
    -1.6227715804   -0.6890174670   -1.3754079559    2.2360410813 
END
PROP VALUE DIPOLE_VEC 3 BEGIN
    -1.6227715804   -0.6890174670   -1.3754079559 
END
PROP VALUE DIPOLE_MAG =       2.236041081 
PROP VALUE:BYATOM MM_EFIELD 22 BEGIN
   0.066828869185  0.001482993502   0.00059659442  0.020075113345  0.021823726488  0.025951854122 
   0.002815648732  0.033420812686  0.012198036833  0.021747580049  0.017499232765  0.002197261104 
   0.047389397701  0.032650516320  0.009578970625  0.018586452208  0.011671312150  0.007640854113 
   0.008379845390  0.006385321650  0.001084424402  0.002908500723 
END
PROP VALUE:BYATOM MM_EFIELD2 22 BEGIN
     0.7415285410   0.00036515575   5.9095990E-05  0.066913794538  0.079078325902    0.1118243620 
   0.001316305188    0.1854529129  0.024704696752  0.078527455013  0.050843760275   0.00080160973 
     0.3728739338    0.1770026438  0.015234820072  0.057357821112  0.022617209216  0.009693563553 
   0.011659278016  0.006769634238   0.00019525322  0.001404552570 
END
PROP VALUE:BYATOM MM_EENEG 22 BEGIN
     0.3082609866 -0.018270756310 -0.007720680696    0.2442817530   -0.3389314504   -0.1753001699 
     0.5556162611    0.2091328982  0.052112246943   -0.1237778520   -0.1027468951  0.013898028201 
     0.2706898800    0.2026935280  0.051565438845   -0.1174815942    0.2568764727  0.037205153060 
   0.042475012305  0.036672074103   -0.6826212607    0.7898048347 
END
PROP VALUE:BYATOM MM_EQR 22 BEGIN
    30.8260986619    0.9135378155    0.3860340348  -12.2140876494   16.9465725196   17.5300169907 
     2.0578380042   20.9132898212    5.2112246943  -12.3777851974  -10.2746895110    1.3898028201 
    27.0689879954   20.2693528000    5.1565438845  -11.7481594178   -8.5625490887    3.7205153060 
     4.2475012305    3.6672074103    1.0038547951    1.9745120867 
END
PROP VALUE:BYATOM MM_EQR6 22 BEGIN
   0.002163814270   9.4382143E-06   1.3939910E-05   0.00015951957   6.4685529E-05   0.00010741254 
    1.4007048E-05   0.00029171146   0.00041081105   0.00025846301   0.00029329317   8.5622906E-05 
    0.00091495907   0.00021671016   0.00017558214   0.00011365079   8.1993449E-05   0.00021145991 
    0.00017738724   0.00011423917   1.4033282E-05   9.6605638E-05 
END
PROP VALUE:BYATOM MM_EQ2R4 22 BEGIN
     0.8029120117   0.00019691283   0.00063748544    0.2912399438  0.067469346760    0.1044042880 
    0.00033773113    0.1782978869    0.3356504598    0.3223027261    0.3550007141  0.001935161945 
     0.4191134401    0.1682430478    0.1743638715    0.2136015311    0.1731231973    0.1931433882 
     0.1988646144    0.1117838407   0.00074346250  0.001790799071 
END
PROP VALUE MM_SFIELD 10 BEGIN
     0.2874116514       0.0000000       0.0000000       0.0000000       0.0000000  0.084417242755 
        0.0000000  0.001084424402       0.0000000       0.0000000 
END
PROP VALUE MM_SFIELD2 10 BEGIN
     1.7338552229       0.0000000       0.0000000       0.0000000       0.0000000    0.2821742486 
        0.0000000   0.00019525322       0.0000000       0.0000000 
END
PROP VALUE MM_SENEG 10 BEGIN
     1.6705037397       0.0000000       0.0000000       0.0000000       0.0000000    0.5165514295 
        0.0000000   -0.6826212607       0.0000000       0.0000000 
END
PROP VALUE MM_SQR 10 BEGIN
    90.0444025846       0.0000000       0.0000000       0.0000000       0.0000000   17.0573626268 
        0.0000000    1.0038547951       0.0000000       0.0000000 
END
PROP VALUE MM_SQR6 10 BEGIN
   0.005524309986       0.0000000       0.0000000       0.0000000       0.0000000   0.00045099626 
        0.0000000   1.4033282E-05       0.0000000       0.0000000 
END
PROP VALUE MM_SQ2R4 10 BEGIN
     3.4770034934       0.0000000       0.0000000       0.0000000       0.0000000    0.6374089052 
        0.0000000   0.00074346250       0.0000000       0.0000000 
END
PROP VALUE MM_TFIELD 21 BEGIN
   0.084417242755       0.0000000       0.0000000       0.0000000    0.2845031506  0.001084424402 
        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  0.002908500723 
END
PROP VALUE MM_TFIELD2 21 BEGIN
     0.2821742486       0.0000000       0.0000000       0.0000000    1.7324506703   0.00019525322 
        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  0.001404552570 
END
PROP VALUE MM_TENEG 21 BEGIN
     0.5165514295       0.0000000       0.0000000       0.0000000    0.8806989050   -0.6826212607 
        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    0.7898048347 
END
PROP VALUE MM_TQR 21 BEGIN
    17.0573626268       0.0000000       0.0000000       0.0000000   88.0698904979    1.0038547951 
        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    1.9745120867 
END
PROP VALUE MM_TQR6 21 BEGIN
    0.00045099626       0.0000000       0.0000000       0.0000000  0.005427704348   1.4033282E-05 
        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   9.6605638E-05 
END
PROP VALUE MM_TQ2R4 21 BEGIN
     0.6374089052       0.0000000       0.0000000       0.0000000    3.4752126944   0.00074346250 
        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  0.001790799071 
END
PROP VALUE:BYATOM MM_LP_COUNT 22 BEGIN
        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    2.0000000000       0.0000000 
END
PROP VALUE:ATOMPAIR MM_BONDORDER 22  3 BEGIN
    1   2    1.0000000000 
    2   6    1.0000000000 
    2   7    1.0000000000 
    2  13    1.0000000000 
    3   5    1.0000000000 
    3   7    1.0000000000 
    3   8    1.0000000000 
    3  14    1.0000000000 
    4   5    1.0000000000 
    4   6    1.0000000000 
    4   9    1.0000000000 
    4  15    1.0000000000 
    5  10    1.0000000000 
    5  16    1.0000000000 
    6  11    1.0000000000 
    6  17    1.0000000000 
    7  12    1.0000000000 
    7  21    1.0000000000 
   17  18    1.0000000000 
   17  19    1.0000000000 
   17  20    1.0000000000 
   21  22    1.0000000000 
END
PROP VALUE MAX_BOND_CHANGE =       1.659500803 
PROP VALUE MAX_ANGLE_CHANGE =       4.268227910 
PROP VALUE MAX_TORSION_CHANGE =       5.086753577 
PROP VALUE RMS_TORSION_CHANGE =       9.062685220 
PROP VALUE MECH_CPUTIME_1 =     0.06000000000 
PROP VALUE CONF_MINS =       6.000000000 
PROP VALUE CONF_MXITR =       6.000000000 
PROP VALUE CONF_STRUCTS =       6.000000000 
PROP VALUE:STATIC CONF_SELECTED =       1.000000000 
PROP VALUE MECH_CPUTIME_2 =      0.1000000000 
PROP VALUE TOTAL_WALL_TIME =        0.0192
