Pgopher 10.0.505 13 Feb 2017 20:43 32 bit (Delphi 18.5/18) Mixture: 2MI_h2o18_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: IMD Jmax 20 Concentration 1 AsymmetricMolecule: 2methim_H2O18_A_state nNuclei 2 Colour Blue 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: Ground Initial True EigenSearch True LimitSearch True AutoQConverge True UsePopParams False AsymmetricTop: v=0 Symmetry A Kmin all Kmax all A 4219.86917543417 Float B 1629.8925374822 Float C 1184.78892075313 Float DJK 0.00781498224794248 Float DJ 0.000235435644816966 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 AsymmetricTopNucleus: N1 Spin 1 AsNext False MaxDJ -0.5 CHIzz 1.3901010748543 Float CHIxxmyy 3.92318312640318 Float Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available AsymmetricTopNucleus: N2 Spin 1 AsNext False MaxDJ -0.5 CHIzz -3.11650771239852 Float CHIxxmyy -0.67 Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available TransitionMoments: CartesianTransitionMoment: Axis a Strength 6.3 Symbolic Matrix Elements not available for CartesianTransitionMoment: Axis b CartesianTransitionMoment: 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 14675.5037937222 Fmax 21323.21434129 Ymax 2516.07705031726 Temperature 2 Gaussian 0.03 SMargin -1 OThreshold 1E-6 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 2methim_H2O18_A_state for the Ground manifold F'S' #' F"S" #" Observed Calculated Obs-Calc StdDev 4 A 6 3 A 6 7744.9060 7744.9125 -0.0065 1.00000 5.4770 0.0000 : qR1,2(2)4,4,3,3 : 2methim_H2O18_A_state v=0 3 1 3 4 4 - v=0 2 1 2 3 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 1: 3 A 14 2 A 12 7745.1780 7745.1905 -0.0125 1.00000 4.5698 0.0000 : qR1,2(2)4,3,3,2 : 2methim_H2O18 v=0 3 1 3 4 3 - v=0 2 1 2 3 2 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_300k : 2: 3 A 12 2 A 10 8238.1640 8238.1504 0.0136 1.00000 4.6431 0.0000 : qR0,2(2)4,3,3,2 : 2methim_H2O18_A_state v=0 3 0 3 4 3 - v=0 2 0 2 3 2 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 3: 3 A 11 2 A 9 8238.3480 8238.3619 -0.0139 1.00000 5.6478 0.0000 : qR0,2(2)2,3,1,2 : 2methim_H2O18 v=0 3 0 3 2 3 - v=0 2 0 2 1 2 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_360k : 4: 5 A 1 4 A 1 8238.3480 8238.3555 -0.0075 1.00000 9.0411 0.0000 : qR0,2(2)4,5,3,4 : 2methim_H2O18 v=0 3 0 3 4 5 - v=0 2 0 2 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_360k : 5: 3 A 10 2 A 8 8238.5210 8238.5295 -0.0085 1.00000 4.4526 0.0000 : qR0,2(2)3,3,2,2 : 2methim_H2O18 v=0 3 0 3 3 3 - v=0 2 0 2 2 2 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_360k : 6: 4 A 5 3 A 5 8238.5210 8238.5280 -0.0070 1.00000 6.8105 0.0000 : qR0,2(2)3,4,2,3 : 2methim_H2O18 v=0 3 0 3 3 4 - v=0 2 0 2 2 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_360k : 7: 5 A 6 4 A 8 8443.9490 8443.9548 -0.0058 1.00000 3.9617 0.0000 : qR2,1(2)4,5,3,4 : 2methim_H2O18_A_state v=0 3 2 2 4 5 - v=0 2 2 1 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 8: 4 A 15 3 A 16 8444.3580 8444.3664 -0.0084 1.00000 1.4353 0.0000 : qR2,1(2)4,4,2,3 : 2methim_H2O18_A_state v=0 3 2 2 4 4 - v=0 2 2 1 2 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 9: 4 A 16 3 A 16 8444.3580 8444.3665 -0.0085 1.00000 1.5747 0.0000 : qR2,1(2)3,4,2,3 : 2methim_H2O18_A_state v=0 3 2 2 3 4 - v=0 2 2 1 2 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 10: 5 A 3 4 A 3 9076.6690 9076.6397 0.0293 1.00000 8.1368 0.0000 : qR1,1(2)4,5,3,4 : 2methim_H2O18 v=0 3 1 2 4 5 - v=0 2 1 1 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_300k : 11: 4 A 11 3 A 9 9076.6690 9076.6606 0.0084 1.00000 5.0430 0.0000 : qR1,1(2)3,4,3,3 : 2methim_H2O18 v=0 3 1 2 3 4 - v=0 2 1 1 3 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_300k : 12: 4 A 12 3 A 10 10771.8180 10771.8485 -0.0305 1.00000 6.8241 0.0000 : qR0,3(3)4,4,3,3 : 2methim_H2O18_A_state v=0 4 0 4 4 4 - v=0 3 0 3 3 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 13: 4 A 25 3 A 27 11217.1930 11217.1727 0.0203 1.00000 3.1132 0.0000 : qR2,2(3)4,4,3,3 : 2methim_H2O18 v=0 4 2 3 4 4 - v=0 3 2 2 3 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_360k : 14: 6 A 4 5 A 6 11217.4640 11217.4294 0.0346 1.00000 6.8788 0.0000 : qR2,2(3)5,6,4,5 : 2methim_H2O18 v=0 4 2 3 5 6 - v=0 3 2 2 4 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 15: 5 A 13 4 A 16 11217.6430 11217.6368 0.0062 1.00000 2.9943 0.0000 : qR2,2(3)4,5,3,4 : 2methim_H2O18_A_state v=0 4 2 3 4 5 - v=0 3 2 2 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 16: 5 A 13 4 A 15 11217.6430 11217.6369 0.0061 1.00000 2.5570 0.0000 : qR2,2(3)4,5,4,4 : 2methim_H2O18_A_state v=0 4 2 3 4 5 - v=0 3 2 2 4 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 17: 5 A 10 4 A 10 12031.0170 12031.0094 0.0076 1.00000 8.2852 0.0000 : qR1,2(3)5,5,4,4 : 2methim_H2O18 v=0 4 1 3 5 5 - v=0 3 1 2 4 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_360k : 18: 2 A 35 1 A 23 12031.0170 12031.0365 -0.0195 1.00000 3.2074 0.0000 : qR1,2(3)3,2,2,1 : 2methim_H2O18 v=0 4 1 3 3 2 - v=0 3 1 2 2 1 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_360k : 19: 5 A 11 4 A 11 12031.1750 12031.1975 -0.0225 1.00000 8.7449 0.0000 : qR1,2(3)4,5,3,4 : 2methim_H2O18_A_state v=0 4 1 3 4 5 - v=0 3 1 2 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 20: 3 A 40 2 A 34 12767.5220 12767.4993 0.0227 1.00000 4.6655 0.0000 : qR1,4(4)4,3,3,2 : 2methim_H2O18 v=0 5 1 5 4 3 - v=0 4 1 4 3 2 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 21: 7 A 2 6 A 2 12767.5220 12767.4958 0.0262 1.00000 11.452 0.0000 : qR1,4(4)6,7,5,6 : 2methim_H2O18 v=0 5 1 5 6 7 - v=0 4 1 4 5 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 22: 5 A 20 4 A 20 12767.5220 12767.5002 0.0218 1.00000 8.3440 0.0000 : qR1,4(4)6,5,5,4 : 2methim_H2O18 v=0 5 1 5 6 5 - v=0 4 1 4 5 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 23: 5 A 18 4 A 14 13188.6250 13188.6339 -0.0089 1.00000 8.2012 0.0000 : qR0,4(4)6,5,5,4 : 2methim_H2O18 v=0 5 0 5 6 5 - v=0 4 0 4 5 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 24: 4 A 31 3 A 23 13188.6250 13188.6347 -0.0097 1.00000 6.7083 0.0000 : qR0,4(4)4,4,3,3 : 2methim_H2O18 v=0 5 0 5 4 4 - v=0 4 0 4 3 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 25: 7 A 1 6 A 1 13188.6250 13188.6686 -0.0436 1.00000 12.383 0.0000 : qR0,4(4)6,7,5,6 : 2methim_H2O18 v=0 5 0 5 6 7 - v=0 4 0 4 5 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 26: 6 A 6 5 A 4 13188.6250 13188.6306 -0.0056 1.00000 10.368 0.0000 : qR0,4(4)6,6,5,5 : 2methim_H2O18 v=0 5 0 5 6 6 - v=0 4 0 4 5 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 27: 6 A 12 5 A 12 13956.0990 13956.0544 0.0446 1.00000 6.9882 0.0000 : qR2,3(4)6,6,5,5 : 2methim_H2O18_A_state v=0 5 2 4 6 6 - v=0 4 2 3 5 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 28: 7 A 4 6 A 4 13956.2990 13956.2791 0.0199 1.00000 8.3635 0.0000 : qR2,3(4)6,7,5,6 : 2methim_H2O18 v=0 5 2 4 6 7 - v=0 4 2 3 5 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 29: 5 A 28 4 A 26 13956.2990 13956.2666 0.0324 1.00000 6.0207 0.0000 : qR2,3(4)4,5,3,4 : 2methim_H2O18 v=0 5 2 4 4 5 - v=0 4 2 3 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 30: 6 A 13 5 A 13 13956.4610 13956.4152 0.0458 1.00000 7.0201 0.0000 : qR2,3(4)5,6,4,5 : 2methim_H2O18_A_state v=0 5 2 4 5 6 - v=0 4 2 3 4 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 31: 5 A 43 4 A 45 14215.6000 14215.6643 -0.0643 1.00000 2.4504 0.0000 : qR3,2(4)5,5,4,4 : 2methim_H2O18_A_state v=0 5 3 3 5 5 - v=0 4 3 2 4 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 32: 4 A 55 3 A 49 14216.3110 14216.3061 0.0049 1.00000 2.2914 0.0000 : qR3,2(4)5,4,4,3 : 2methim_H2O18_A_state v=0 5 3 3 5 4 - v=0 4 3 2 4 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 33: 7 A 13 6 A 15 14295.8390 14295.8899 -0.0509 1.00000 4.6343 0.0000 : qR3,1(4)6,7,5,6 : 2methim_H2O18_A_state v=0 5 3 2 6 7 - v=0 4 3 1 5 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 34: 5 A 48 4 A 47 14295.8390 14295.8863 -0.0473 1.00000 2.5748 0.0000 : qR3,1(4)4,5,3,4 : 2methim_H2O18_A_state v=0 5 3 2 4 5 - v=0 4 3 1 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 35: 4 A 49 3 A 37 14838.7650 14838.7853 -0.0203 1.00000 4.7677 0.0000 : qR2,2(4)4,4,3,3 : 2methim_H2O18 v=0 5 2 3 4 4 - v=0 4 2 2 3 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 36: 6 A 16 5 A 14 14838.7650 14838.7841 -0.0191 1.00000 7.0564 0.0000 : qR2,2(4)6,6,5,5 : 2methim_H2O18 v=0 5 2 3 6 6 - v=0 4 2 2 5 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 37: 7 A 5 6 A 5 14838.9850 14838.9875 -0.0025 1.00000 8.6923 0.0000 : qR2,2(4)6,7,5,6 : 2methim_H2O18 v=0 5 2 3 6 7 - v=0 4 2 2 5 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 38: 5 A 36 4 A 30 14838.9850 14839.0095 -0.0245 1.00000 6.0513 0.0000 : qR2,2(4)6,5,5,4 : 2methim_H2O18 v=0 5 2 3 6 5 - v=0 4 2 2 5 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 39: 3 A 53 2 A 37 14838.9850 14839.0041 -0.0191 1.00000 3.5413 0.0000 : qR2,2(4)4,3,3,2 : 2methim_H2O18 v=0 5 2 3 4 3 - v=0 4 2 2 3 2 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 40: 5 A 35 4 A 29 14838.9850 14838.9846 0.0004 1.00000 6.0868 0.0000 : qR2,2(4)4,5,3,4 : 2methim_H2O18 v=0 5 2 3 4 5 - v=0 4 2 2 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 41: 5 A 26 4 A 24 14913.1120 14913.1137 -0.0017 1.00000 8.1630 0.0000 : qR1,3(4)6,5,5,4 : 2methim_H2O18 v=0 5 1 4 6 5 - v=0 4 1 3 5 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 42: 5 A 25 4 A 23 14913.1120 14913.1126 -0.0006 1.00000 8.2495 0.0000 : qR1,3(4)4,5,3,4 : 2methim_H2O18 v=0 5 1 4 4 5 - v=0 4 1 3 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 43: 6 A 11 5 A 11 14913.2500 14913.2342 0.0158 1.00000 9.8510 0.0000 : qR1,3(4)5,6,4,5 : 2methim_H2O18_A_state v=0 5 1 4 5 6 - v=0 4 1 3 4 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 44: 6 A 23 5 A 21 15227.3500 15227.3136 0.0364 1.00000 8.1467 0.0000 : qR1,5(5)6,6,5,5 : 2methim_H2O18 v=0 6 1 6 6 6 - v=0 5 1 5 5 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 45: 6 A 22 5 A 20 15227.3500 15227.3559 -0.0059 1.00000 8.6245 0.0000 : qR1,5(5)7,6,6,5 : 2methim_H2O18 v=0 6 1 6 7 6 - v=0 5 1 5 6 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 46: 5 A 39 4 A 33 15227.3500 15227.3227 0.0273 1.00000 6.8756 0.0000 : qR1,5(5)5,5,4,4 : 2methim_H2O18 v=0 6 1 6 5 5 - v=0 5 1 5 4 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 47: 8 A 2 7 A 2 15227.3500 15227.3487 0.0013 1.00000 11.379 0.0000 : qR1,5(5)7,8,6,7 : 2methim_H2O18 v=0 6 1 6 7 8 - v=0 5 1 5 6 7 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 48: 4 A 52 3 A 40 15227.3500 15227.3487 0.0013 1.00000 5.5375 0.0000 : qR1,5(5)5,4,4,3 : 2methim_H2O18 v=0 6 1 6 5 4 - v=0 5 1 5 4 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 49: 8 A 1 7 A 1 15535.5590 15535.5867 -0.0277 1.00000 11.897 0.0000 : qR0,5(5)7,8,6,7 : 2methim_H2O18 v=0 6 0 6 7 8 - v=0 5 0 5 6 7 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 50: 6 A 20 5 A 18 15535.5590 15535.5768 -0.0178 1.00000 8.3091 0.0000 : qR0,5(5)6,6,6,5 : 2methim_H2O18 v=0 6 0 6 6 6 - v=0 5 0 5 6 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 51: 6 A 31 5 A 27 16653.1930 16653.1185 0.0745 1.00000 6.0706 0.0000 : qR2,4(5)6,6,5,5 : 2methim_H2O18 v=0 6 2 5 6 6 - v=0 5 2 4 5 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 52: 8 A 10 7 A 12 17079.9750 17079.9343 0.0407 1.00000 5.1463 0.0000 : qR3,3(5)7,8,6,7 : 2methim_H2O18 v=0 6 3 4 7 8 - v=0 5 3 3 6 7 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_360k : 53: 4 A 66 3 A 54 17079.9750 17079.9579 0.0171 1.00000 2.5043 0.0000 : qR3,3(5)5,4,4,3 : 2methim_H2O18 v=0 6 3 4 5 4 - v=0 5 3 3 4 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_360k : 54: 8 A 8 7 A 8 17658.4600 17658.4360 0.0240 1.00000 8.9096 0.0000 : qR1,6(6)8,8,7,7 : 2methim_H2O18 v=0 7 1 7 8 8 - v=0 6 1 6 7 7 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 55: 7 A 23 6 A 23 17658.4600 17658.4533 0.0067 1.00000 7.6102 0.0000 : qR1,6(6)7,7,6,6 : 2methim_H2O18 v=0 7 1 7 7 7 - v=0 6 1 6 6 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 56: 9 A 2 8 A 2 17658.4600 17658.4727 -0.0127 1.00000 10.136 0.0000 : qR1,6(6)8,9,7,8 : 2methim_H2O18 v=0 7 1 7 8 9 - v=0 6 1 6 7 8 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 57: 5 A 58 4 A 52 17658.4600 17658.4721 -0.0121 1.00000 5.5401 0.0000 : qR1,6(6)6,5,5,4 : 2methim_H2O18 v=0 7 1 7 6 5 - v=0 6 1 6 5 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 58: 7 A 22 6 A 22 17658.4600 17658.4801 -0.0201 1.00000 7.9246 0.0000 : qR1,6(6)8,7,7,6 : 2methim_H2O18 v=0 7 1 7 8 7 - v=0 6 1 6 7 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 59: 6 A 41 5 A 39 17658.4600 17658.4562 0.0038 1.00000 6.6061 0.0000 : qR1,6(6)6,6,5,5 : 2methim_H2O18 v=0 7 1 7 6 6 - v=0 6 1 6 5 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 60: 4 A 53 3 A 47 17692.6720 17692.6728 -0.0008 1.00000 5.3035 0.0000 : qR1,4(5)5,4,4,3 : 2methim_H2O18 v=0 6 1 5 5 4 - v=0 5 1 4 4 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 61: 7 A 10 6 A 10 17692.6720 17692.6727 -0.0007 1.00000 9.3268 0.0000 : qR1,4(5)7,7,6,6 : 2methim_H2O18 v=0 6 1 5 7 7 - v=0 5 1 4 6 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 62: 5 A 41 4 A 39 17692.6720 17692.6515 0.0205 1.00000 6.6223 0.0000 : qR1,4(5)5,5,4,4 : 2methim_H2O18 v=0 6 1 5 5 5 - v=0 5 1 4 4 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 63: 9 A 1 8 A 1 17860.4500 17860.4823 -0.0323 1.00000 10.386 0.0000 : qR0,6(6)8,9,7,8 : 2methim_H2O18 v=0 7 0 7 8 9 - v=0 6 0 6 7 8 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_240k : 64: 8 A 7 7 A 7 17860.5670 17860.5968 -0.0298 1.00000 9.1232 0.0000 : qR0,6(6)7,8,6,7 : 2methim_H2O18_A_state v=0 7 0 7 7 8 - v=0 6 0 6 6 7 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 65: SVD fit: 65 Observations, 8 Parameters (scaled) Initial Average Error: 0.0265259444429425 Predicted New Error: 0.0265259444423247 Parameters: # Old New Std Dev Change/Std Sens Summary Name 1 4219.86917543417 4219.86917511196 .04399018 0.0000 .002583 4219.869(44) v=0 A 2 1629.89253748220 1629.89253747968 .00134111 0.0000 7.61e-5 1629.8925(13) v=0 B 3 1184.78892075313 1184.78892076112 .00179645 0.0000 4.74e-5 1184.7889(18) v=0 C 4 .00781498224794248 .00781498263118991 .00017700 0.0000 9.20e-6 7.81(18)e-3 v=0 DJK 5 .000235435644816966 .000235435657411886 1.7816e-5 0.0000 4.77e-7 2.35(18)e-4 v=0 DJ 6 1.39010107485430 1.39009887559013 .06702129 0.0000 .006073 1.390(67) N1 CHIzz 7 3.92318312640318 3.92317369956919 .25834166 0.0000 .023786 3.92(26) N1 CHIxxmyy 8 -3.11650771239852 -3.11650992679058 .10109839 0.0000 .009240 -3.12(10) N2 CHIzz Correlation Matrix Determinant = 0.020, Largest off-diagonal element = 0.831 at 5,3 = v=0 DJ, v=0 C 1 2 3 4 5 6 7 8 1 1.000 2 0.163 1.000 3 -0.446 0.021 1.000 4 -0.313 0.522 0.063 1.000 5 -0.010 0.188 0.831 -0.210 1.000 6 -0.068 -0.033 -0.201 0.101 -0.252 1.000 7 0.258 0.066 -0.054 0.040 0.020 0.137 1.000 8 -0.079 0.042 -0.009 -0.108 0.023 0.256 -0.203 1.000