Pgopher 10.0.505 13 Feb 2017 20:43 32 bit (Delphi 18.5/18) Mixture: 1MI_HOD_final.pgo Units MHz PrintLevel Detail Precision 4 BasisOrder boDefault QuantumNumberFormat J FitCycles 1 FitDetails False AutoReplot True AllowComplex False NoLineList False ShowEstUnc False ShowDerivatives False SVDlimit 5 ShowSubBasis False AllowZeroI False ScaledParameters True FixTransitionPhase False OldHyperfineOrder False SVDThresh 1E-6 ScaleChanges 1 SmallE 5.99584916E-14 Species: 1methylimidazole Jmax 5 Species: 1methylimidazole_water Jmax 10 Concentration 1 AsymmetricMolecule: 1methylimidazole_water 1methylimidazole_HOD nNuclei 2 Colour Red JAdjustSym False BlockMatrix True PointGroup C1 Representation Ir SReduction True eeWt 1 eoWt 1 oeWt 1 ooWt 1 C2zAxis a C2xAxis c PseudoC2v False FakeSym False PhaseAdjust False Abundance 1 AssumedOrigin 1E99 AsymmetricManifold: 1methylimidazole_water Ground Initial True EigenSearch True LimitSearch True AutoQConverge True UsePopParams False AsymmetricTop: 1methylimidazole_water v=0 Symmetry A Kmin all Kmax all A 4981.73112811243 Float B 1351.41736430746 Float C 1070.20497665073 Float DJK -0.0120700911933875 Float DJ 0.0020669804414476 Float deltaJ -0.000821 = K^2 = sqrt((N*(N+1)+(-K+1)*(K-2))*(N*(N+1)-K*(K-1)))/4 = (N*(N+1)-K^2)/2 = sqrt((N*(N+1)+(-K-1)*(K+2))*(N*(N+1)-K*(K+1)))/4 = (-sqrt((N*(N+1)+(-K+1)*(K-2))*(N*(N+1)-K*(K-1))))/4 = (N*(N+1)-K^2)/2 = (-sqrt((N*(N+1)+(-K-1)*(K+2))*(N*(N+1)-K*(K+1))))/4 = -N*(N+1)*K^2 = -N^2*(N+1)^2 = N*(N+1)*sqrt((N*(N+1)+(-K+1)*(K-2))*(N*(N+1)-K*(K-1))) = N*(N+1)*sqrt((N*(N+1)+(-K-1)*(K+2))*(N*(N+1)-K*(K+1))) AsymmetricTopNucleus: 1methylimidazole_water N1 Spin 1 AsNext False MaxDJ -0.5 CHIzz 1.63513817717465 Float CHIxxmyy 3.69 Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available AsymmetricTopNucleus: 1methylimidazole_water N3 Spin 1 AsNext False MaxDJ -0.5 CHIzz -3.93729990023435 Float Matrix elements for CHIzz not available TransitionMoments: 1methylimidazole_water CartesianTransitionMoment: 1methylimidazole_water Axis a Strength 4 Symbolic Matrix Elements not available for CartesianTransitionMoment: 1methylimidazole_water Axis b CartesianTransitionMoment: 1methylimidazole_water Axis c Species: Argon Jmax 5 Concentration 1 Simulation: Simulation Intensity factor:0.333333333333333 (1 from Spol) IntensityUnits Arbitrary LifeModel lmNone PlotUnits MHz nDF 2000 WidthMult 6 AutoMin True AutoMax True ShowSum False ShowParts True ShowFortrat False UseUpper False ShowSymmetry True ShowDeltaJ False ScaleMarkSize True UseSymmetry False UseStateNumber False FortratQno J Fmin -2275.64875604276 Fmax 38938.395154863 Ymax 1081.54662021332 Temperature 2 Gaussian 0.03 SMargin -1 OThreshold 3.16227766016838E-9 Tvib -1 MinI 0.01 Tspin -1 PlotSplit 0.5 Fundamental Constants from CODATA 2014: h=6.62607004E-34 k=1.38064852E-23 NA=6.022140857E23 e=1.6021766208E-19 me=9.10938356E-31 Residuals before fit for 1methylimidazole_HOD for the Ground manifold F'S' #' F"S" #" Observed Calculated Obs-Calc StdDev 3 A 12 2 A 10 7201.8630 7201.8698 -0.0068 1.00000 1.7413 0.0000 : qR0,2(2)4,3,3,2 : 1methylimidazole_HOD v=0 3 0 3 4 3 - v=0 2 0 2 3 2 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 1: 4 A 4 3 A 4 7202.0710 7202.0906 -0.0196 1.00000 2.4722 0.0000 : qR0,2(2)4,4,3,3 : 1methylimidazole_HOD v=0 3 0 3 4 4 - v=0 2 0 2 3 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 2: 5 A 1 4 A 1 7202.1430 7202.1504 -0.0074 1.00000 3.3443 0.0000 : qR0,2(2)4,5,3,4 : 1methylimidazole_HOD v=0 3 0 3 4 5 - v=0 2 0 2 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 3: 4 A 5 3 A 5 7202.2300 7202.2545 -0.0245 1.00000 2.5303 0.0000 : qR0,2(2)3,4,2,3 : 1methylimidazole_HOD v=0 3 0 3 3 4 - v=0 2 0 2 2 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 4: 6 A 2 5 A 2 9094.0620 9094.0344 0.0276 1.00000 3.7239 0.0000 : qR1,3(3)5,6,4,5 : 1methylimidazole_HOD v=0 4 1 4 5 6 - v=0 3 1 3 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 5: 6 A 1 5 A 1 9531.8000 9531.8004 -0.0004 1.00000 4.4320 0.0000 : qR0,3(3)5,6,4,5 : 1methylimidazole_HOD v=0 4 0 4 5 6 - v=0 3 0 3 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 6: 5 A 5 4 A 5 9531.8920 9531.9102 -0.0182 1.00000 3.5748 0.0000 : qR0,3(3)4,5,3,4 : 1methylimidazole_HOD v=0 4 0 4 4 5 - v=0 3 0 3 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 7: 7 A 1 6 A 1 11806.9250 11806.9243 0.0007 1.00000 5.0089 0.0000 : qR0,4(4)6,7,5,6 : 1methylimidazole_HOD v=0 5 0 5 6 7 - v=0 4 0 4 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 8: 6 A 5 5 A 5 11807.0460 11807.0428 0.0032 1.00000 4.2025 0.0000 : qR0,4(4)5,6,4,5 : 1methylimidazole_HOD v=0 5 0 5 5 6 - v=0 4 0 4 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 9: 7 A 3 6 A 3 12735.2190 12735.2334 -0.0144 1.00000 4.5380 0.0000 : qR1,3(4)6,7,5,6 : 1methylimidazole_HOD v=0 5 1 4 6 7 - v=0 4 1 3 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 10: 7 A 7 6 A 6 13574.1500 13574.1260 0.0240 1.00000 3.9177 0.0000 : qR1,5(5)7,7,6,6 : 1methylimidazole_HOD v=0 6 1 6 7 7 - v=0 5 1 5 6 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 11: 8 A 2 7 A 2 13574.2150 13574.1814 0.0336 1.00000 4.5495 0.0000 : qR1,5(5)7,8,6,7 : 1methylimidazole_HOD v=0 6 1 6 7 8 - v=0 5 1 5 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 12: 8 A 1 7 A 1 14025.6750 14025.6721 0.0029 1.00000 5.0182 0.0000 : qR0,5(5)7,8,6,7 : 1methylimidazole_HOD v=0 6 0 6 7 8 - v=0 5 0 5 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 13: 8 A 7 7 A 9 14959.7930 14959.8110 -0.0180 1.00000 3.2286 0.0000 : qR2,3(5)7,8,6,7 : 1methylimidazole_HOD v=0 6 2 4 7 8 - v=0 5 2 3 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 14: 8 A 3 7 A 3 15229.8000 15229.7520 0.0480 1.00000 4.5254 0.0000 : qR1,4(5)7,8,6,7 : 1methylimidazole_HOD v=0 6 1 5 7 8 - v=0 5 1 4 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 15: 9 A 2 8 A 2 15791.7600 15791.7915 -0.0315 1.00000 4.2415 0.0000 : qR1,6(6)8,9,7,8 : 1methylimidazole_HOD v=0 7 1 7 8 9 - v=0 6 1 6 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 16: 9 A 1 8 A 1 16195.5080 16195.5268 -0.0188 1.00000 4.5570 0.0000 : qR0,6(6)8,9,7,8 : 1methylimidazole_HOD v=0 7 0 7 8 9 - v=0 6 0 6 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 17: SVD fit: 17 Observations, 7 Parameters (scaled) Initial Average Error: 0.0284166317766596 Predicted New Error: 0.0284166317703009 Parameters: # Old New Std Dev Change/Std Sens Summary Name 1 4981.73112811243 4981.73112865888 .38450833 0.0000 .006704 4981.73(38) 1methylimidazole_water v=0 A 2 1351.41736430746 1351.41736444526 .00407679 0.0000 .000100 1351.4174(41) 1methylimidazole_water v=0 B 3 1070.20497665073 1070.20497681957 .00403066 0.0000 5.86e-5 1070.2050(40) 1methylimidazole_water v=0 C 4 -.0120700911933874 -.0120701380039874 .00256168 0.0000 3.04e-5 -0.0121(26) 1methylimidazole_water v=0 DJK 5 .00206698044144760 .00206698252476041 6.4893e-5 0.0000 5.74e-7 2.0670(649)e-3 1methylimidazole_water v=0 DJ 6 1.63513817717465 1.63521754295428 1.1893224 0.0001 .031583 1.6(12) 1methylimidazole_water N1 CHIzz 7 -3.93729990023435 -3.93725588799646 .81534047 0.0001 .027418 -3.94(82) 1methylimidazole_water N3 CHIzz Correlation Matrix Determinant = 0.000, Largest off-diagonal element = -0.856 at 5,4 = 1methylimidazole_water v=0 DJ, 1methylimidazole_water v=0 DJK 1 2 3 4 5 6 7 1 1.000 2 -0.377 1.000 3 -0.116 0.223 1.000 4 -0.852 0.391 -0.241 1.000 5 0.664 -0.054 0.620 -0.856 1.000 6 -0.039 0.539 0.616 -0.206 0.424 1.000 7 0.054 0.423 0.488 -0.273 0.403 0.794 1.000