Pgopher 10.0.505 13 Feb 2017 20:43 32 bit (Delphi 18.5/18) Mixture: 1MI_h2o_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_H2O_eqq_fixed 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 5016.64702532914 Float B 1409.92454142884 Float C 1107.29327182828 Float DJK -0.0192362124534858 Float DJ 0.00239345735748213 Float deltaJ -0.000821000422876696 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 1.10236119843205 Float CHIxxmyy 3.69080273391008 Float Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available AsymmetricTopNucleus: 1methylimidazole_water N3 Spin 1 AsNext False MaxDJ -0.5 CHIzz -3.69388716668699 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 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 5666.80624598609 Fmax 8506.23593220691 Ymax 821.602789676021 Temperature 2 Gaussian 0.02 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_H2O_eqq_fixed for the Ground manifold F'S' #' F"S" #" Observed Calculated Obs-Calc StdDev 4 A 6 3 A 6 7086.2830 7086.2737 0.0093 1.00000 2.0181 0.0000 : qR1,2(2)4,4,3,3 : 1methylimidazole_H2O_eqq_fixed v=0 3 1 3 4 4 - v=0 2 1 2 3 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 1: 5 A 2 4 A 2 7086.6250 7086.6171 0.0079 1.00000 2.6925 0.0000 : qR1,2(2)4,5,3,4 : 1methylimidazole_H2O_eqq_fixed v=0 3 1 3 4 5 - v=0 2 1 2 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 2: 4 A 7 3 A 7 7086.7560 7086.7626 -0.0066 1.00000 2.0101 0.0000 : qR1,2(2)3,4,2,3 : 1methylimidazole_H2O_eqq_fixed v=0 3 1 3 3 4 - v=0 2 1 2 2 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 3: 3 A 12 2 A 10 7478.6060 7478.5990 0.0070 1.00000 1.7925 0.0000 : qR0,2(2)4,3,3,2 : 1methylimidazole_H2O_eqq_fixed v=0 3 0 3 4 3 - v=0 2 0 2 3 2 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 4: 4 A 4 3 A 4 7478.8000 7478.7887 0.0113 1.00000 2.5386 0.0000 : qR0,2(2)4,4,3,3 : 1methylimidazole_H2O_eqq_fixed v=0 3 0 3 4 4 - v=0 2 0 2 3 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 5: 5 A 1 4 A 1 7478.8610 7478.8482 0.0128 1.00000 3.4365 0.0000 : qR0,2(2)4,5,3,4 : 1methylimidazole_H2O_eqq_fixed v=0 3 0 3 4 5 - v=0 2 0 2 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 6: 4 A 5 3 A 5 7478.9500 7478.9466 0.0034 1.00000 2.5985 0.0000 : qR0,2(2)3,4,2,3 : 1methylimidazole_H2O_eqq_fixed v=0 3 0 3 3 4 - v=0 2 0 2 2 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 7: 4 A 19 3 A 20 7550.8670 7550.8856 -0.0186 1.00000 .92750 0.0000 : qR2,1(2)4,4,3,3 : 1methylimidazole_H2O_eqq_fixed v=0 3 2 2 4 4 - v=0 2 2 1 3 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 8: 3 A 28 2 A 25 7551.0050 7551.0278 -0.0228 1.00000 .65164 0.0000 : qR2,1(2)3,3,2,2 : 1methylimidazole_H2O_eqq_fixed v=0 3 2 2 3 3 - v=0 2 2 1 2 2 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 9: 5 A 8 4 A 10 7551.9980 7552.0418 -0.0438 1.00000 1.3465 0.0000 : qR2,1(2)4,5,3,4 : 1methylimidazole_H2O_eqq_fixed v=0 3 2 2 4 5 - v=0 2 2 1 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 10: 4 A 18 3 A 19 7552.3670 7552.3652 0.0018 1.00000 1.0059 0.0000 : qR2,1(2)3,4,2,3 : 1methylimidazole_H2O_eqq_fixed v=0 3 2 2 3 4 - v=0 2 2 1 2 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 11: 4 A 21 3 A 22 7623.4500 7623.4696 -0.0196 1.00000 .97657 0.0000 : qR2,0(2)4,4,3,3 : 1methylimidazole_H2O_eqq_fixed v=0 3 2 1 4 4 - v=0 2 2 0 3 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 12: 5 A 9 4 A 11 7624.6000 7624.6194 -0.0194 1.00000 1.3579 0.0000 : qR2,0(2)4,5,3,4 : 1methylimidazole_H2O_eqq_fixed v=0 3 2 1 4 5 - v=0 2 2 0 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 13: 4 A 20 3 A 21 7624.8770 7624.8667 0.0103 1.00000 .96699 0.0000 : qR2,0(2)3,4,2,3 : 1methylimidazole_H2O_eqq_fixed v=0 3 2 1 3 4 - v=0 2 2 0 2 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 14: 3 A 16 2 A 14 7993.4000 7993.3981 0.0019 1.00000 1.4964 0.0000 : qR1,1(2)3,3,2,2 : 1methylimidazole_H2O_eqq_fixed v=0 3 1 2 3 3 - v=0 2 1 1 2 2 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 15: 4 A 8 3 A 8 7993.4780 7993.4338 0.0442 1.00000 1.9372 0.0000 : qR1,1(2)4,4,3,3 : 1methylimidazole_H2O_eqq_fixed v=0 3 1 2 4 4 - v=0 2 1 1 3 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 16: 5 A 3 4 A 3 7993.6730 7993.6830 -0.0100 1.00000 2.9402 0.0000 : qR1,1(2)4,5,3,4 : 1methylimidazole_H2O_eqq_fixed v=0 3 1 2 4 5 - v=0 2 1 1 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 17: 5 A 6 4 A 6 9428.7120 9428.7124 -0.0004 1.00000 3.0523 0.0000 : qR1,3(3)5,5,4,4 : 1methylimidazole_H2O_eqq_fixed v=0 4 1 4 5 5 - v=0 3 1 3 4 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 18: 4 A 17 3 A 15 9428.7890 9428.7681 0.0209 1.00000 2.3030 0.0000 : qR1,3(3)5,4,4,3 : 1methylimidazole_H2O_eqq_fixed v=0 4 1 4 5 4 - v=0 3 1 3 4 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 19: 6 A 2 5 A 2 9428.8750 9428.8706 0.0044 1.00000 3.8001 0.0000 : qR1,3(3)5,6,4,5 : 1methylimidazole_H2O_eqq_fixed v=0 4 1 4 5 6 - v=0 3 1 3 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 20: 5 A 7 4 A 7 9428.9580 9428.9590 -0.0010 1.00000 3.0528 0.0000 : qR1,3(3)4,5,3,4 : 1methylimidazole_H2O_eqq_fixed v=0 4 1 4 4 5 - v=0 3 1 3 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 21: 5 A 5 4 A 5 9889.7890 9889.7888 0.0002 1.00000 3.6425 0.0000 : qR0,3(3)4,5,3,4 : 1methylimidazole_H2O_eqq_fixed v=0 4 0 4 4 5 - v=0 3 0 3 3 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 22: 5 A 18 4 A 19 10054.2610 10054.2620 -0.0010 1.00000 1.8200 0.0000 : qR2,2(3)5,5,4,4 : 1methylimidazole_H2O_eqq_fixed v=0 4 2 3 5 5 - v=0 3 2 2 4 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 23: 4 A 29 3 A 28 10054.4100 10054.3935 0.0165 1.00000 1.4596 0.0000 : qR2,2(3)4,4,3,3 : 1methylimidazole_H2O_eqq_fixed v=0 4 2 3 4 4 - v=0 3 2 2 3 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 24: 6 A 8 5 A 8 10054.7450 10054.7613 -0.0163 1.00000 2.4032 0.0000 : qR2,2(3)5,6,4,5 : 1methylimidazole_H2O_eqq_fixed v=0 4 2 3 5 6 - v=0 3 2 2 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 25: 3 A 38 2 A 32 10055.0250 10055.0431 -0.0181 1.00000 1.0585 0.0000 : qR2,2(3)4,3,3,2 : 1methylimidazole_H2O_eqq_fixed v=0 4 2 3 4 3 - v=0 3 2 2 3 2 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 26: 5 A 20 4 A 21 10232.8460 10232.8381 0.0079 1.00000 1.8350 0.0000 : qR2,1(3)5,5,4,4 : 1methylimidazole_H2O_eqq_fixed v=0 4 2 2 5 5 - v=0 3 2 1 4 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 27: 5 A 10 4 A 8 10634.7500 10634.7437 0.0063 1.00000 3.1571 0.0000 : qR1,2(3)5,5,4,4 : 1methylimidazole_H2O_eqq_fixed v=0 4 1 3 5 5 - v=0 3 1 2 4 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 28: 4 A 23 3 A 17 10634.8350 10634.8432 -0.0082 1.00000 2.6332 0.0000 : qR1,2(3)3,4,2,3 : 1methylimidazole_H2O_eqq_fixed v=0 4 1 3 3 4 - v=0 3 1 2 2 3 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 29: 7 A 2 6 A 2 11756.0650 11756.0366 0.0284 1.00000 4.4432 0.0000 : qR1,4(4)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 5 1 5 6 7 - v=0 4 1 4 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 30: 7 A 1 6 A 1 12238.5890 12238.5918 -0.0028 1.00000 5.0484 0.0000 : qR0,4(4)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 5 0 5 6 7 - v=0 4 0 4 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 31: 6 A 5 5 A 5 12238.7000 12238.7132 -0.0132 1.00000 4.2367 0.0000 : qR0,4(4)5,6,4,5 : 1methylimidazole_H2O_eqq_fixed v=0 5 0 5 5 6 - v=0 4 0 4 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 32: 6 A 15 5 A 18 12544.9320 12544.9289 0.0031 1.00000 2.5259 0.0000 : qR2,3(4)6,6,5,5 : 1methylimidazole_H2O_eqq_fixed v=0 5 2 4 6 6 - v=0 4 2 3 5 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 34: 5 A 29 4 A 29 12545.0300 12545.0235 0.0065 1.00000 2.0369 0.0000 : qR2,3(4)5,5,4,4 : 1methylimidazole_H2O_eqq_fixed v=0 5 2 4 5 5 - v=0 4 2 3 4 4 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 35: 7 A 6 6 A 8 12545.1810 12545.1928 -0.0118 1.00000 3.0250 0.0000 : qR2,3(4)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 5 2 4 6 7 - v=0 4 2 3 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 36: 6 A 16 5 A 19 12545.2620 12545.2896 -0.0276 1.00000 2.5408 0.0000 : qR2,3(4)5,6,4,5 : 1methylimidazole_H2O_eqq_fixed v=0 5 2 4 5 6 - v=0 4 2 3 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 37: 6 A 37 5 A 38 12641.9380 12641.9324 0.0056 1.00000 1.2284 0.0000 : qR3,2(4)6,6,5,5 : 1methylimidazole_H2O_eqq_fixed v=0 5 3 3 6 6 - v=0 4 3 2 5 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 38: 7 A 22 6 A 22 12642.5060 12642.4956 0.0104 1.00000 1.4775 0.0000 : qR3,2(4)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 5 3 3 6 7 - v=0 4 3 2 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 39: 6 A 38 5 A 37 12642.6340 12642.6436 -0.0096 1.00000 1.2400 0.0000 : qR3,2(4)5,6,4,5 : 1methylimidazole_H2O_eqq_fixed v=0 5 3 3 5 6 - v=0 4 3 2 4 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 40: 7 A 23 6 A 23 12656.8630 12656.8572 0.0058 1.00000 1.4783 0.0000 : qR3,1(4)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 5 3 2 6 7 - v=0 4 3 1 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 41: 6 A 20 5 A 20 12891.0610 12891.0764 -0.0154 1.00000 2.5596 0.0000 : qR2,2(4)6,6,5,5 : 1methylimidazole_H2O_eqq_fixed v=0 5 2 3 6 6 - v=0 4 2 2 5 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 42: 7 A 9 6 A 9 12891.3360 12891.3345 0.0015 1.00000 3.0781 0.0000 : qR2,2(4)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 5 2 3 6 7 - v=0 4 2 2 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 43: 6 A 10 5 A 10 13253.9500 13253.9528 -0.0028 1.00000 3.7966 0.0000 : qR1,3(4)6,6,5,5 : 1methylimidazole_H2O_eqq_fixed v=0 5 1 4 6 6 - v=0 4 1 3 5 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 44: 7 A 3 6 A 3 13254.0360 13254.0270 0.0090 1.00000 4.5777 0.0000 : qR1,3(4)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 5 1 4 6 7 - v=0 4 1 3 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 45: 8 A 2 7 A 2 14066.5750 14066.5925 -0.0175 1.00000 4.5491 0.0000 : qR1,5(5)7,8,6,7 : 1methylimidazole_H2O_eqq_fixed v=0 6 1 6 7 8 - v=0 5 1 5 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 46: 8 A 1 7 A 1 14525.3160 14525.3165 -0.0005 1.00000 4.9970 0.0000 : qR0,5(5)7,8,6,7 : 1methylimidazole_H2O_eqq_fixed v=0 6 0 6 7 8 - v=0 5 0 5 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 47: 7 A 5 6 A 5 14525.4000 14525.4409 -0.0409 1.00000 4.3075 0.0000 : qR0,5(5)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 6 0 6 6 7 - v=0 5 0 5 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 48: 7 A 12 6 A 15 15020.2350 15020.2015 0.0335 1.00000 2.7271 0.0000 : qR2,4(5)7,7,6,6 : 1methylimidazole_H2O_eqq_fixed v=0 6 2 5 7 7 - v=0 5 2 4 6 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 49: 8 A 4 7 A 6 15020.3790 15020.3593 0.0197 1.00000 3.1719 0.0000 : qR2,4(5)7,8,6,7 : 1methylimidazole_H2O_eqq_fixed v=0 6 2 5 7 8 - v=0 5 2 4 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 50: 7 A 13 6 A 16 15020.4770 15020.4305 0.0465 1.00000 2.7363 0.0000 : qR2,4(5)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 6 2 5 6 7 - v=0 5 2 4 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 51: 7 A 32 6 A 39 15223.0250 15223.0163 0.0087 1.00000 1.4642 0.0000 : qR3,2(5)7,7,6,6 : 1methylimidazole_H2O_eqq_fixed v=0 6 3 3 7 7 - v=0 5 3 2 6 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 52: 8 A 15 7 A 23 15223.3250 15223.3470 -0.0220 1.00000 1.7189 0.0000 : qR3,2(5)7,8,6,7 : 1methylimidazole_H2O_eqq_fixed v=0 6 3 3 7 8 - v=0 5 3 2 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 53: 7 A 33 6 A 40 15223.4000 15223.4123 -0.0123 1.00000 1.4786 0.0000 : qR3,2(5)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 6 3 3 6 7 - v=0 5 3 2 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 54: 6 A 32 5 A 34 15595.2950 15595.3226 -0.0276 1.00000 2.3317 0.0000 : qR2,3(5)6,6,5,5 : 1methylimidazole_H2O_eqq_fixed v=0 6 2 4 6 6 - v=0 5 2 3 5 5 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 55: 7 A 17 6 A 20 15595.3670 15595.3679 -0.0009 1.00000 2.7650 0.0000 : qR2,3(5)7,7,6,6 : 1methylimidazole_H2O_eqq_fixed v=0 6 2 4 7 7 - v=0 5 2 3 6 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 56: 8 A 7 7 A 9 15595.5190 15595.5191 -0.0001 1.00000 3.2256 0.0000 : qR2,3(5)7,8,6,7 : 1methylimidazole_H2O_eqq_fixed v=0 6 2 4 7 8 - v=0 5 2 3 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 57: 7 A 10 6 A 10 15842.9890 15842.9988 -0.0098 1.00000 3.8527 0.0000 : qR1,4(5)7,7,6,6 : 1methylimidazole_H2O_eqq_fixed v=0 6 1 5 7 7 - v=0 5 1 4 6 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 58: 8 A 3 7 A 3 15843.0670 15843.0462 0.0208 1.00000 4.5015 0.0000 : qR1,4(5)7,8,6,7 : 1methylimidazole_H2O_eqq_fixed v=0 6 1 5 7 8 - v=0 5 1 4 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 59: 7 A 11 6 A 11 15843.1490 15843.0984 0.0506 1.00000 3.8942 0.0000 : qR1,4(5)6,7,5,6 : 1methylimidazole_H2O_eqq_fixed v=0 6 1 5 6 7 - v=0 5 1 4 5 6 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 60: 9 A 2 8 A 2 16360.2430 16360.1980 0.0450 1.00000 4.1866 0.0000 : qR1,6(6)8,9,7,8 : 1methylimidazole_H2O_eqq_fixed v=0 7 1 7 8 9 - v=0 6 1 6 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 61: 9 A 1 8 A 1 16760.6250 16760.6341 -0.0091 1.00000 4.4778 0.0000 : qR0,6(6)8,9,7,8 : 1methylimidazole_H2O_eqq_fixed v=0 7 0 7 8 9 - v=0 6 0 6 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 62: 8 A 6 7 A 5 16760.7000 16760.7522 -0.0522 1.00000 3.9360 0.0000 : qR0,6(6)7,8,6,7 : 1methylimidazole_H2O_eqq_fixed v=0 7 0 7 7 8 - v=0 6 0 6 6 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 63: 9 A 4 8 A 4 17477.5130 17477.4947 0.0183 1.00000 2.9215 0.0000 : qR2,5(6)8,9,7,8 : 1methylimidazole_H2O_eqq_fixed v=0 7 2 6 8 9 - v=0 6 2 5 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 64: 8 A 27 7 A 30 17730.9000 17730.8816 0.0184 1.00000 1.4592 0.0000 : qR3,4(6)8,8,7,7 : 1methylimidazole_H2O_eqq_fixed v=0 7 3 5 8 8 - v=0 6 3 4 7 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 65: 9 A 5 8 A 7 18331.5120 18331.5467 -0.0347 1.00000 2.9554 0.0000 : qR2,4(6)8,9,7,8 : 1methylimidazole_H2O_eqq_fixed v=0 7 2 5 8 9 - v=0 6 2 4 7 8 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 66: 8 A 10 7 A 10 18392.3440 18392.3550 -0.0110 1.00000 3.4570 0.0000 : qR1,5(6)8,8,7,7 : 1methylimidazole_H2O_eqq_fixed v=0 7 1 6 8 8 - v=0 6 1 5 7 7 : 1_methylimidazole_reservoir_2bar_ar_1140k_hrw - Overlays : 67: SVD fit: 66 Observations, 9 Parameters (scaled) Initial Average Error: 0.0218903210266878 Predicted New Error: 0.0218903210266807 Parameters: # Old New Std Dev Change/Std Sens Summary Name 1 5016.64702532914 5016.64702536202 .08268264 0.0000 .004551 5016.647(83) 1methylimidazole_water v=0 A 2 1409.92454142884 1409.92454143162 .00262978 0.0000 4.76e-5 1409.9245(26) 1methylimidazole_water v=0 B 3 1107.29327182828 1107.29327182546 .00226632 0.0000 4.47e-5 1107.2933(23) 1methylimidazole_water v=0 C 4 -.0192362124534858 -.0192362124001947 .00011861 0.0000 5.69e-6 -0.01924(12) 1methylimidazole_water v=0 DJK 5 .00239345735748213 .00239345735581510 1.1769e-5 0.0000 3.66e-7 2.393(12)e-3 1methylimidazole_water v=0 DJ 6 -.00082100042287670 -.00082100044248186 1.6343e-5 0.0000 4.91e-7 -8.21(16)e-4 1methylimidazole_water v=0 deltaJ 7 1.10236119843205 1.10236144314976 .05348751 0.0000 .004524 1.102(53) 1methylimidazole_water N1 CHIzz 8 3.69080273391008 3.69080225266421 .26079298 0.0000 .021497 3.69(26) 1methylimidazole_water N1 CHIxxmyy 9 -3.69388716668699 -3.69388700212111 .04346697 0.0000 .003627 -3.694(43) 1methylimidazole_water N3 CHIzz Correlation Matrix Determinant = 0.002, Largest off-diagonal element = -0.864 at 6,2 = 1methylimidazole_water v=0 deltaJ, 1methylimidazole_water v=0 B 1 2 3 4 5 6 7 8 9 1 1.000 2 0.280 1.000 3 -0.363 -0.776 1.000 4 -0.424 0.175 0.058 1.000 5 0.249 0.425 0.089 -0.188 1.000 6 -0.057 -0.864 0.827 -0.096 -0.182 1.000 7 -0.061 -0.105 0.029 0.067 -0.158 0.066 1.000 8 -0.183 -0.303 0.226 -0.050 -0.122 0.212 0.209 1.000 9 -0.007 -0.167 0.029 0.045 -0.217 0.106 0.252 -0.045 1.000