Pgopher 10.0.505 13 Feb 2017 20:43 32 bit (Delphi 18.5/18) Mixture: 2-MI_h2o_CNC_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-water2 nNuclei 2 Colour Purple 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 4238.32651720813 Float B 1733.76664328167 Float C 1240.3151348134 Float DJK 0.00745242425502153 Float DJ 0.00018915323134639 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 1.31194461258823 Float CHIxxmyy 4.11252457818984 Float Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available AsymmetricTopNucleus: N2 Spin 1 AsNext False MaxDJ -0.5 CHIzz -3.28161005781448 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 9608.12909975284 Fmax 9627.58890024716 Ymax 410.997611379939 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-water2 for the Ground manifold F'S' #' F"S" #" Observed Calculated Obs-Calc StdDev 5 A 2 4 A 2 8143.2250 8143.2194 0.0056 1.00000 7.5573 0.0000 : qR1,2(2)4,5,3,4 : 2methim-water2 v=0 3 1 3 4 5 - v=0 2 1 2 3 4 : 2methylimidazole_HDO_1064_900k_HRW : 1: 3 A 14 2 A 12 8143.2250 8143.1982 0.0268 1.00000 4.7452 0.0000 : qR1,2(2)4,3,3,2 : 2methim-water2 v=0 3 1 3 4 3 - v=0 2 1 2 3 2 : 2methylimidazole_HDO_1064_900k_HRW : 2: 3 A 12 2 A 10 8665.5500 8665.5324 0.0176 1.00000 4.7954 0.0000 : qR0,2(2)4,3,3,2 : 2methim-water2 v=0 3 0 3 4 3 - v=0 2 0 2 3 2 : 2methylimidazole_HDO_1064_900k_HRW : 3: 4 A 4 3 A 4 8665.6750 8665.6805 -0.0055 1.00000 6.9236 0.0000 : qR0,2(2)4,4,3,3 : 2methim-water2 v=0 3 0 3 4 4 - v=0 2 0 2 3 3 : 2methylimidazole_HDO_1064_900k_HRW : 4: 2 A 17 1 A 11 8665.6750 8665.6598 0.0152 1.00000 3.0056 0.0000 : qR0,2(2)2,2,1,1 : 2methim-water2 v=0 3 0 3 2 2 - v=0 2 0 2 1 1 : 2methylimidazole_HDO_1064_900k_HRW : 5: 5 A 1 4 A 1 8665.7440 8665.7429 0.0011 1.00000 9.3299 0.0000 : qR0,2(2)4,5,3,4 : 2methim-water2 v=0 3 0 3 4 5 - v=0 2 0 2 3 4 : 2methylimidazole_HDO_1064_900k_HRW : 6: 3 A 11 2 A 9 8665.7440 8665.7492 -0.0052 1.00000 5.8210 0.0000 : qR0,2(2)2,3,1,2 : 2methim-water2 v=0 3 0 3 2 3 - v=0 2 0 2 1 2 : 2methylimidazole_HDO_1064_900k_HRW : 7: 4 A 5 3 A 5 8665.9350 8665.9375 -0.0025 1.00000 7.0292 0.0000 : qR0,2(2)3,4,2,3 : 2methim-water2 v=0 3 0 3 3 4 - v=0 2 0 2 2 3 : 2methylimidazole_HDO_1064_900k_HRW : 8: 3 A 10 2 A 8 8665.9350 8665.9245 0.0105 1.00000 4.5949 0.0000 : qR0,2(2)3,3,2,2 : 2methim-water2 v=0 3 0 3 3 3 - v=0 2 0 2 2 2 : 2methylimidazole_HDO_1064_900k_HRW : 9: 4 A 16 3 A 16 8922.5730 8922.5780 -0.0050 1.00000 1.7814 0.0000 : qR2,1(2)3,4,2,3 : v=0 3 2 2 3 4 - v=0 2 2 1 2 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 10: 4 A 15 3 A 16 8922.5730 8922.5753 -0.0023 1.00000 1.3653 0.0000 : qR2,1(2)4,4,2,3 : v=0 3 2 2 4 4 - v=0 2 2 1 2 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 11: 5 A 7 4 A 9 9178.7120 9178.6922 0.0198 1.00000 4.2421 0.0000 : qR2,0(2)4,5,3,4 : v=0 3 2 1 4 5 - v=0 2 2 0 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 12: 3 A 30 2 A 25 9178.7120 9178.7061 0.0059 1.00000 1.4702 0.0000 : qR2,0(2)2,3,1,2 : v=0 3 2 1 2 3 - v=0 2 2 0 1 2 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 13: 4 A 17 3 A 18 9178.9030 9178.9084 -0.0054 1.00000 3.0502 0.0000 : qR2,0(2)3,4,2,3 : v=0 3 2 1 3 4 - v=0 2 2 0 2 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 14: 2 A 28 1 A 16 9617.8590 9617.9004 -0.0414 1.00000 1.7868 0.0000 : qR1,1(2)3,2,1,1 : 2methim-water2 v=0 3 1 2 3 2 - v=0 2 1 1 1 1 : 2methylimidazole_HDO_1064_900k_HRW : 15: 4 A 10 3 A 8 9617.8590 9617.8755 -0.0165 1.00000 4.3898 0.0000 : qR1,1(2)4,4,2,3 : 2methim-water2 v=0 3 1 2 4 4 - v=0 2 1 1 2 3 : 2methylimidazole_HDO_1064_900k_HRW : 16: 3 A 21 2 A 16 9617.8590 9617.8723 -0.0133 1.00000 1.7811 0.0000 : qR1,1(2)2,3,1,2 : 2methim-water2 v=0 3 1 2 2 3 - v=0 2 1 1 1 2 : 2methylimidazole_HDO_1064_900k_HRW : 17: 3 A 21 2 A 15 9617.9750 9617.9793 -0.0043 1.00000 2.9468 0.0000 : qR1,1(2)2,3,3,2 : 2methim-water2 v=0 3 1 2 2 3 - v=0 2 1 1 3 2 : 2methylimidazole_HDO_1064_900k_HRW : 18: 5 A 3 4 A 3 9618.0610 9618.0388 0.0222 1.00000 8.4643 0.0000 : qR1,1(2)4,5,3,4 : 2methim-water2 v=0 3 1 2 4 5 - v=0 2 1 1 3 4 : 2methylimidazole_HDO_1064_900k_HRW : 19: 4 A 11 3 A 9 9618.0610 9618.0441 0.0169 1.00000 5.2937 0.0000 : qR1,1(2)3,4,3,3 : 2methim-water2 v=0 3 1 2 3 4 - v=0 2 1 1 3 3 : 2methylimidazole_HDO_1064_900k_HRW : 20: 4 A 21 3 A 15 10792.3090 10792.3421 -0.0331 1.00000 6.2210 0.0000 : qR1,3(3)4,4,3,3 : 2methim-water2 v=0 4 1 4 4 4 - v=0 3 1 3 3 3 : 2methylimidazole_HDO_1064_900k_HRW : 21: 3 A 31 2 A 19 10792.3090 10792.3348 -0.0258 1.00000 4.6522 0.0000 : qR1,3(3)3,3,2,2 : 2methim-water2 v=0 4 1 4 3 3 - v=0 3 1 3 2 2 : 2methylimidazole_HDO_1064_900k_HRW : 22: 4 A 20 3 A 14 10792.4290 10792.4312 -0.0022 1.00000 7.1225 0.0000 : qR1,3(3)5,4,4,3 : 2methim-water2 v=0 4 1 4 5 4 - v=0 3 1 3 4 3 : 2methylimidazole_HDO_1064_900k_HRW : 23: 2 A 34 1 A 18 10792.4290 10792.4509 -0.0219 1.00000 3.0585 0.0000 : qR1,3(3)3,2,2,1 : 2methim-water2 v=0 4 1 4 3 2 - v=0 3 1 3 2 1 : 2methylimidazole_HDO_1064_900k_HRW : 24: 6 A 2 5 A 2 10792.4290 10792.4350 -0.0060 1.00000 10.308 0.0000 : qR1,3(3)5,6,4,5 : 2methim-water2 v=0 4 1 4 5 6 - v=0 3 1 3 4 5 : 2methylimidazole_HDO_1064_900k_HRW : 25: 3 A 23 2 A 17 11296.9750 11296.9500 0.0250 1.00000 5.2900 0.0000 : qR0,3(3)3,3,2,2 : 2methim-water2 v=0 4 0 4 3 3 - v=0 3 0 3 2 2 : 2methylimidazole_HDO_1064_900k_HRW : 26: 5 A 4 4 A 4 11296.9750 11296.9583 0.0167 1.00000 9.3337 0.0000 : qR0,3(3)5,5,4,4 : 2methim-water2 v=0 4 0 4 5 5 - v=0 3 0 3 4 4 : 2methylimidazole_HDO_1064_900k_HRW : 27: 4 A 13 3 A 11 11297.0500 11297.0232 0.0268 1.00000 7.8655 0.0000 : qR0,3(3)3,4,2,3 : 2methim-water2 v=0 4 0 4 3 4 - v=0 3 0 3 2 3 : 2methylimidazole_HDO_1064_900k_HRW : 28: 3 A 24 2 A 18 11297.1190 11297.1340 -0.0150 1.00000 5.2433 0.0000 : qR0,3(3)4,3,3,2 : 2methim-water2 v=0 4 0 4 4 3 - v=0 3 0 3 3 2 : 2methylimidazole_HDO_1064_900k_HRW : 29: 5 A 5 4 A 5 11297.2100 11297.2100 -0.0000 1.00000 9.3673 0.0000 : qR0,3(3)4,5,3,4 : 2methim-water2 v=0 4 0 4 4 5 - v=0 3 0 3 3 4 : 2methylimidazole_HDO_1064_900k_HRW : 30: 4 A 26 3 A 25 11844.5580 11844.5258 0.0322 1.00000 2.6702 0.0000 : qR2,2(3)3,4,2,3 : v=0 4 2 3 3 4 - v=0 3 2 2 2 3 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 31: 6 A 4 5 A 6 11844.5580 11844.5539 0.0041 1.00000 7.0932 0.0000 : qR2,2(3)5,6,4,5 : v=0 4 2 3 5 6 - v=0 3 2 2 4 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 32: 6 A 12 5 A 19 12012.7750 12012.7818 -0.0068 1.00000 3.0145 0.0000 : qR3,1(3)5,6,4,5 : v=0 4 3 2 5 6 - v=0 3 3 1 4 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 33: 5 A 27 4 A 33 12013.1210 12013.1052 0.0158 1.00000 2.4294 0.0000 : qR3,1(3)4,5,3,4 : v=0 4 3 2 4 5 - v=0 3 3 1 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 34: 6 A 13 5 A 20 12045.8240 12045.8361 -0.0121 1.00000 3.0212 0.0000 : qR3,0(3)5,6,4,5 : v=0 4 3 1 5 6 - v=0 3 3 0 4 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 35: 5 A 29 4 A 35 12046.1470 12046.1363 0.0107 1.00000 2.4331 0.0000 : qR3,0(3)4,5,3,4 : v=0 4 3 1 4 5 - v=0 3 3 0 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 36: 4 A 22 3 A 20 12733.1750 12733.1649 0.0101 1.00000 6.7534 0.0000 : qR1,2(3)4,4,3,3 : 2methim-water2 v=0 4 1 3 4 4 - v=0 3 1 2 3 3 : 2methylimidazole_HDO_1064_900k_HRW : 37: 4 A 23 3 A 21 12733.1750 12733.1711 0.0039 1.00000 7.1433 0.0000 : qR1,2(3)3,4,2,3 : 2methim-water2 v=0 4 1 3 3 4 - v=0 3 1 2 2 3 : 2methylimidazole_HDO_1064_900k_HRW : 38: 4 A 24 3 A 22 12733.1750 12733.1885 -0.0135 1.00000 7.0245 0.0000 : qR1,2(3)5,4,4,3 : 2methim-water2 v=0 4 1 3 5 4 - v=0 3 1 2 4 3 : 2methylimidazole_HDO_1064_900k_HRW : 39: 7 A 1 6 A 1 13802.4200 13802.4483 -0.0283 1.00000 12.391 0.0000 : qR0,4(4)6,7,5,6 : 2methim-water2 v=0 5 0 5 6 7 - v=0 4 0 4 5 6 : 2methylimidazole_HDO_1064_900k_HRW : 40: 6 A 6 5 A 4 13802.4200 13802.4107 0.0093 1.00000 10.373 0.0000 : qR0,4(4)6,6,5,5 : 2methim-water2 v=0 5 0 5 6 6 - v=0 4 0 4 5 5 : 2methylimidazole_HDO_1064_900k_HRW : 41: 4 A 31 3 A 23 13802.4200 13802.4179 0.0021 1.00000 6.7120 0.0000 : qR0,4(4)4,4,3,3 : 2methim-water2 v=0 5 0 5 4 4 - v=0 4 0 4 3 3 : 2methylimidazole_HDO_1064_900k_HRW : 42: 5 A 18 4 A 14 13802.4200 13802.4127 0.0073 1.00000 8.2510 0.0000 : qR0,4(4)6,5,5,4 : 2methim-water2 v=0 5 0 5 6 5 - v=0 4 0 4 5 4 : 2methylimidazole_HDO_1064_900k_HRW : 43: 3 A 39 2 A 29 13802.4200 13802.4084 0.0116 1.00000 5.0474 0.0000 : qR0,4(4)4,3,3,2 : 2methim-water2 v=0 5 0 5 4 3 - v=0 4 0 4 3 2 : 2methylimidazole_HDO_1064_900k_HRW : 44: 6 A 7 5 A 5 13802.6300 13802.6385 -0.0085 1.00000 10.380 0.0000 : qR0,4(4)5,6,4,5 : 2methim-water2 v=0 5 0 5 5 6 - v=0 4 0 4 4 5 : 2methylimidazole_HDO_1064_900k_HRW : 45: 7 A 12 6 A 12 15044.0720 15044.0791 -0.0071 1.00000 4.7178 0.0000 : qR3,2(4)6,7,5,6 : v=0 5 3 3 6 7 - v=0 4 3 2 5 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 46: 5 A 44 4 A 42 15044.0720 15044.0623 0.0097 1.00000 2.3837 0.0000 : qR3,2(4)4,5,3,4 : v=0 5 3 3 4 5 - v=0 4 3 2 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 47: 7 A 13 6 A 13 15156.7950 15156.8067 -0.0117 1.00000 4.7432 0.0000 : qR3,1(4)6,7,5,6 : v=0 5 3 2 6 7 - v=0 4 3 1 5 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 48: 5 A 48 4 A 45 15156.7950 15156.8082 -0.0132 1.00000 2.6435 0.0000 : qR3,1(4)4,5,3,4 : v=0 5 3 2 4 5 - v=0 4 3 1 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 49: 5 A 25 4 A 23 15754.4010 15754.4030 -0.0020 1.00000 8.2650 0.0000 : qR1,3(4)4,5,3,4 : v=0 5 1 4 4 5 - v=0 4 1 3 3 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 50: 5 A 26 4 A 24 15754.4010 15754.4069 -0.0059 1.00000 8.1704 0.0000 : qR1,3(4)6,5,5,4 : v=0 5 1 4 6 5 - v=0 4 1 3 5 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 51: 7 A 3 6 A 3 15754.4010 15754.4314 -0.0304 1.00000 11.708 0.0000 : qR1,3(4)6,7,5,6 : v=0 5 1 4 6 7 - v=0 4 1 3 5 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 52: 6 A 11 5 A 11 15754.5380 15754.5435 -0.0055 1.00000 9.8570 0.0000 : qR1,3(4)5,6,4,5 : v=0 5 1 4 5 6 - v=0 4 1 3 4 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 53: 8 A 2 7 A 2 15969.0230 15969.0144 0.0086 1.00000 11.296 0.0000 : qR1,5(5)7,8,6,7 : 2methim-water2 v=0 6 1 6 7 8 - v=0 5 1 5 6 7 : 2methylimidazole_HDO_1064_900k_HRW : 54: 4 A 52 3 A 46 15969.0230 15969.0131 0.0099 1.00000 5.4968 0.0000 : qR1,5(5)5,4,4,3 : 2methim-water2 v=0 6 1 6 5 4 - v=0 5 1 5 4 3 : 2methylimidazole_HDO_1064_900k_HRW : 55: 6 A 22 5 A 22 15969.0230 15969.0226 0.0004 1.00000 8.5798 0.0000 : qR1,5(5)7,6,6,5 : 2methim-water2 v=0 6 1 6 7 6 - v=0 5 1 5 6 5 : 2methylimidazole_HDO_1064_900k_HRW : 56: 4 A 51 3 A 39 16244.7580 16244.7766 -0.0186 1.00000 5.7031 0.0000 : qR0,5(5)5,4,4,3 : 2methim-water2 v=0 6 0 6 5 4 - v=0 5 0 5 4 3 : 2methylimidazole_HDO_1064_900k_HRW : 57: 5 A 37 4 A 31 16244.7580 16244.7752 -0.0172 1.00000 7.0855 0.0000 : qR0,5(5)5,5,4,4 : 2methim-water2 v=0 6 0 6 5 5 - v=0 5 0 5 4 4 : 2methylimidazole_HDO_1064_900k_HRW : 58: 7 A 6 6 A 6 16244.7580 16244.7661 -0.0081 1.00000 10.094 0.0000 : qR0,5(5)7,7,6,6 : 2methim-water2 v=0 6 0 6 7 7 - v=0 5 0 5 6 6 : 2methylimidazole_HDO_1064_900k_HRW : 59: 7 A 7 6 A 7 16244.9250 16244.9501 -0.0251 1.00000 10.092 0.0000 : qR0,5(5)6,7,5,6 : 2methim-water2 v=0 6 0 6 6 7 - v=0 5 0 5 5 6 : 2methylimidazole_HDO_1064_900k_HRW : 60: 7 A 14 6 A 14 17550.5750 17550.5512 0.0238 1.00000 7.1747 0.0000 : qR2,4(5)7,7,6,6 : 2methim-water2 v=0 6 2 5 7 7 - v=0 5 2 4 6 6 : 2methylimidazole_HDO_1064_900k_HRW : 61: 5 A 49 4 A 47 17550.5750 17550.5431 0.0319 1.00000 5.0527 0.0000 : qR2,4(5)5,5,4,4 : 2methim-water2 v=0 6 2 5 5 5 - v=0 5 2 4 4 4 : 2methylimidazole_HDO_1064_900k_HRW : 62: 8 A 4 7 A 4 17550.7130 17550.6938 0.0192 1.00000 8.3409 0.0000 : qR2,4(5)7,8,6,7 : 2methim-water2 v=0 6 2 5 7 8 - v=0 5 2 4 6 7 : 2methylimidazole_HDO_1064_900k_HRW : 63: 4 A 58 3 A 52 17550.7130 17550.6870 0.0260 1.00000 4.0589 0.0000 : qR2,4(5)5,4,4,3 : 2methim-water2 v=0 6 2 5 5 4 - v=0 5 2 4 4 3 : 2methylimidazole_HDO_1064_900k_HRW : 64: 6 A 32 5 A 32 17550.7130 17550.6878 0.0252 1.00000 6.2933 0.0000 : qR2,4(5)5,6,4,5 : 2methim-water2 v=0 6 2 5 5 6 - v=0 5 2 4 4 5 : 2methylimidazole_HDO_1064_900k_HRW : 65: 6 A 33 5 A 33 17550.7130 17550.6949 0.0181 1.00000 6.1209 0.0000 : qR2,4(5)7,6,6,5 : 2methim-water2 v=0 6 2 5 7 6 - v=0 5 2 4 6 5 : 2methylimidazole_HDO_1064_900k_HRW : 66: 5 A 50 4 A 48 17550.8000 17550.8074 -0.0074 1.00000 5.0328 0.0000 : qR2,4(5)6,5,5,4 : 2methim-water2 v=0 6 2 5 6 5 - v=0 5 2 4 5 4 : 2methylimidazole_HDO_1064_900k_HRW : 67: 7 A 15 6 A 15 17550.8000 17550.8062 -0.0062 1.00000 7.1913 0.0000 : qR2,4(5)6,7,5,6 : 2methim-water2 v=0 6 2 5 6 7 - v=0 5 2 4 5 6 : 2methylimidazole_HDO_1064_900k_HRW : 68: 7 A 24 6 A 27 18071.8900 18071.8995 -0.0095 1.00000 4.1364 0.0000 : qR3,3(5)7,7,6,6 : v=0 6 3 4 7 7 - v=0 5 3 3 6 6 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 69: 5 A 59 4 A 54 18071.8900 18071.8832 0.0068 1.00000 2.9166 0.0000 : qR3,3(5)5,5,4,4 : v=0 6 3 4 5 5 - v=0 5 3 3 4 4 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 70: 8 A 10 7 A 12 18072.1590 18072.1890 -0.0300 1.00000 5.1461 0.0000 : qR3,3(5)7,8,6,7 : v=0 6 3 4 7 8 - v=0 5 3 3 6 7 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 71: 6 A 44 5 A 44 18072.1590 18072.1724 -0.0134 1.00000 3.6884 0.0000 : qR3,3(5)5,6,4,5 : v=0 6 3 4 5 6 - v=0 5 3 3 4 5 : 2methylimid_cu_1_1_H2O18_7bar_ar_19072021_510k : 72: SVD fit: 72 Observations, 8 Parameters (scaled) Initial Average Error: 0.0176568625739138 Predicted New Error: 0.0176568625739028 Parameters: # Old New Std Dev Change/Std Sens Summary Name 1 4238.32651720813 4238.32651715507 .04050211 0.0000 .001695 4238.327(41) v=0 A 2 1733.76664328167 1733.76664328346 .00109819 0.0000 5.65e-5 1733.7666(11) v=0 B 3 1240.31513481340 1240.31513481319 .00122228 0.0000 3.71e-5 1240.3151(12) v=0 C 4 .00745242425502153 .00745242500421879 .00015167 0.0000 5.26e-6 7.45(15)e-3 v=0 DJK 5 .000189153231346390 .000189153191571217 1.6189e-5 0.0000 4.28e-7 1.89(16)e-4 v=0 DJ 6 1.31194461258823 1.31194453178789 .03565543 0.0000 .003099 1.312(36) N1 CHIzz 7 4.11252457818984 4.11252496972283 .10173955 0.0000 .008852 4.11(10) N1 CHIxxmyy 8 -3.28161005781448 -3.28161066063788 .07826220 0.0000 .005914 -3.282(78) N2 CHIzz Correlation Matrix Determinant = 0.006, Largest off-diagonal element = -0.645 at 5,4 = v=0 DJ, v=0 DJK 1 2 3 4 5 6 7 8 1 1.000 2 -0.034 1.000 3 -0.541 -0.106 1.000 4 -0.627 0.426 0.024 1.000 5 0.325 0.046 0.522 -0.645 1.000 6 -0.084 -0.002 -0.052 0.037 -0.119 1.000 7 0.029 0.016 -0.164 0.180 -0.218 0.296 1.000 8 -0.140 0.131 0.270 -0.193 0.294 0.315 -0.360 1.000