Pgopher 10.0.505 13 Feb 2017 20:43 32 bit (Delphi 18.5/18) Mixture: 1MI_doh_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_DOH 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 5036.72340417368 Float B 1380.33484517627 Float C 1089.92888533799 Float DJK -0.018374980833437 Float DJ 0.00227055645591 Float deltaJ -0.000807672989813947 Float = 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 1.39668068351894 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 -3.80997044980162 Float CHIxxmyy -0.4 Matrix elements for CHIzz not available Matrix elements for CHIxxmyy 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 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 17169.5928476383 Fmax 18731.9424227167 Ymax 26.6759896948714 Temperature 2 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_DOH for the Ground manifold F'S' #' F"S" #" Observed Calculated Obs-Calc StdDev 5 A 1 4 A 1 7344.4750 7344.4603 0.0147 1.00000 3.3924 0.0000 : qR0,2(2)4,5,3,4 : 1methylimidazole_DOH v=0 3 0 3 4 5 - v=0 2 0 2 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 1: 4 A 5 3 A 5 7344.5500 7344.5611 -0.0111 1.00000 2.5665 0.0000 : qR0,2(2)3,4,2,3 : 1methylimidazole_DOH v=0 3 0 3 3 4 - v=0 2 0 2 2 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 2: 5 A 3 4 A 3 7835.5630 7835.5605 0.0025 1.00000 2.8956 0.0000 : qR1,1(2)4,5,3,4 : 1methylimidazole_DOH v=0 3 1 2 4 5 - v=0 2 1 1 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 3: 4 A 9 3 A 9 7835.6250 7835.6144 0.0106 1.00000 2.1111 0.0000 : qR1,1(2)3,4,2,3 : 1methylimidazole_DOH v=0 3 1 2 3 4 - v=0 2 1 1 2 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 4: 5 A 6 4 A 6 9268.3610 9268.3640 -0.0030 1.00000 3.0205 0.0000 : qR1,3(3)5,5,4,4 : 1methylimidazole_DOH v=0 4 1 4 5 5 - v=0 3 1 3 4 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 5: 4 A 17 3 A 15 9268.4370 9268.4205 0.0165 1.00000 2.2805 0.0000 : qR1,3(3)5,4,4,3 : 1methylimidazole_DOH v=0 4 1 4 5 4 - v=0 3 1 3 4 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 6: 6 A 2 5 A 2 9268.5300 9268.5273 0.0027 1.00000 3.7607 0.0000 : qR1,3(3)5,6,4,5 : 1methylimidazole_DOH v=0 4 1 4 5 6 - v=0 3 1 3 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 7: 5 A 7 4 A 7 9268.6100 9268.6266 -0.0166 1.00000 3.0214 0.0000 : qR1,3(3)4,5,3,4 : 1methylimidazole_DOH v=0 4 1 4 4 5 - v=0 3 1 3 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 8: 5 A 5 4 A 5 9717.6750 9717.6635 0.0115 1.00000 3.6107 0.0000 : qR0,3(3)4,5,3,4 : 1methylimidazole_DOH v=0 4 0 4 4 5 - v=0 3 0 3 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 9: 6 A 3 5 A 3 10426.1650 10426.1984 -0.0334 1.00000 4.0028 0.0000 : qR1,2(3)5,6,4,5 : 1methylimidazole_DOH v=0 4 1 3 5 6 - v=0 3 1 2 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 10: 7 A 2 6 A 2 11558.0960 11558.0984 -0.0024 1.00000 4.4169 0.0000 : qR1,4(4)6,7,5,6 : 1methylimidazole_DOH v=0 5 1 5 6 7 - v=0 4 1 4 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 11: 7 A 1 6 A 1 12033.3630 12033.3570 0.0060 1.00000 5.0326 0.0000 : qR0,4(4)6,7,5,6 : 1methylimidazole_DOH v=0 5 0 5 6 7 - v=0 4 0 4 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 12: 6 A 5 5 A 5 12033.4640 12033.4759 -0.0119 1.00000 4.2223 0.0000 : qR0,4(4)5,6,4,5 : 1methylimidazole_DOH v=0 5 0 5 5 6 - v=0 4 0 4 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 13: 6 A 20 5 A 20 12630.5120 12630.5069 0.0051 1.00000 2.5345 0.0000 : qR2,2(4)6,6,5,5 : 1methylimidazole_DOH v=0 5 2 3 6 6 - v=0 4 2 2 5 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 14: 7 A 9 6 A 9 12630.7790 12630.7734 0.0056 1.00000 3.0475 0.0000 : qR2,2(4)6,7,5,6 : 1methylimidazole_DOH v=0 5 2 3 6 7 - v=0 4 2 2 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 15: 8 A 1 7 A 1 14290.4290 14290.4342 -0.0052 1.00000 5.0111 0.0000 : qR0,5(5)7,8,6,7 : 1methylimidazole_DOH v=0 6 0 6 7 8 - v=0 5 0 5 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 16: 7 A 5 6 A 5 14290.5310 14290.5566 -0.0256 1.00000 4.3190 0.0000 : qR0,5(5)6,7,5,6 : 1methylimidazole_DOH v=0 6 0 6 6 7 - v=0 5 0 5 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 17: 8 A 4 7 A 6 14746.0500 14746.0117 0.0383 1.00000 3.1636 0.0000 : qR2,4(5)7,8,6,7 : 1methylimidazole_DOH v=0 6 2 5 7 8 - v=0 5 2 4 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 18: 8 A 7 7 A 9 15274.5750 15274.5743 0.0007 1.00000 3.2175 0.0000 : qR2,3(5)7,8,6,7 : 1methylimidazole_DOH v=0 6 2 4 7 8 - v=0 5 2 3 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 19: 9 A 2 8 A 2 16090.6140 16090.6073 0.0067 1.00000 4.2103 0.0000 : qR1,6(6)8,9,7,8 : 1methylimidazole_DOH v=0 7 1 7 8 9 - v=0 6 1 6 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 20: 9 A 15 8 A 20 17466.9150 17466.9293 -0.0143 1.00000 1.6662 0.0000 : qR3,3(6)8,9,7,8 : 1methylimidazole_DOH v=0 7 3 4 8 9 - v=0 6 3 3 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 21: 9 A 7 8 A 7 17950.7990 17950.8116 -0.0126 1.00000 2.9712 0.0000 : qR2,4(6)8,9,7,8 : 1methylimidazole_DOH v=0 7 2 5 8 9 - v=0 6 2 4 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 22: 9 A 3 8 A 3 18048.5000 18048.4831 0.0169 1.00000 3.9890 0.0000 : qR1,5(6)8,9,7,8 : 1methylimidazole_DOH v=0 7 1 6 8 9 - v=0 6 1 5 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw : 23: SVD fit: 23 Observations, 8 Parameters (scaled) Initial Average Error: 0.0188933549374742 Predicted New Error: 0.0188933547768029 Parameters: # Old New Std Dev Change/Std Sens Summary Name 1 5036.72340417368 5036.72340634451 .11476261 0.0000 .003921 5036.72(11) 1methylimidazole_water v=0 A 2 1380.33484517627 1380.33484538475 .00319454 0.0001 4.59e-5 1380.3348(32) 1methylimidazole_water v=0 B 3 1089.92888533799 1089.92888541032 .00262571 0.0000 3.94e-5 1089.9289(26) 1methylimidazole_water v=0 C 4 -.0183749808334370 -.0183750013378133 .00025194 -0.0001 7.12e-6 -0.01838(25) 1methylimidazole_water v=0 DJK 5 .00227055645591000 .00227055743755807 1.7071e-5 0.0001 3.24e-7 2.271(17)e-3 1methylimidazole_water v=0 DJ 6 -.00080767298981395 -.00080767315958690 1.8063e-5 0.0000 4.05e-7 -8.08(18)e-4 1methylimidazole_water v=0 deltaJ 7 1.39668068351894 1.39676064270860 .18578821 0.0004 .009295 1.40(19) 1methylimidazole_water N1 CHIzz 8 -3.80997044980162 -3.80985999331997 .25914006 0.0004 .012291 -3.81(26) 1methylimidazole_water N3 CHIzz Correlation Matrix Determinant = 0.002, Largest off-diagonal element = 0.816 at 6,3 = 1methylimidazole_water v=0 deltaJ, 1methylimidazole_water v=0 C 1 2 3 4 5 6 7 8 1 1.000 2 0.400 1.000 3 -0.451 -0.707 1.000 4 -0.482 0.018 0.019 1.000 5 0.284 0.412 0.176 -0.477 1.000 6 -0.189 -0.802 0.816 0.020 -0.105 1.000 7 -0.091 -0.054 0.147 -0.134 0.010 0.085 1.000 8 0.159 0.279 -0.057 -0.141 0.189 -0.121 0.438 1.000