(H2O...DOH)...H79Br: S Fri Oct 06 11:04:08 2017 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! 1: 2 0 2 4 1 0 1 3 7157.9014 -0.0005 0.002 2: 2 0 2 3 1 0 1 2 7162.4576 -0.0002 0.002 3: 2 0 2 1 1 0 1 1 7163.0136 -0.0006 0.002 ! 4: 2 1 1 4 1 1 0 3 7655.7990 0.0048 0.002 5: 2 1 1 3 1 1 0 2 7698.6665 -0.0015 0.002 ! 6: 1 1 1 1 0 0 0 2 8304.9961 0.0021 0.002 7: 1 1 1 3 0 0 0 2 8312.4090 -0.0029 0.002 8: 1 1 1 2 0 0 0 2 8323.8381 0.0006 0.002 ! 9: 3 1 3 5 2 1 2 4 10065.4878 -0.0016 0.002 10: 3 1 3 4 2 1 2 3 10076.4588 -0.0014 0.002 11: 3 1 3 3 2 1 2 2 10084.1614 0.0053 0.002 ! 12: 3 0 3 5 2 0 2 4 10658.1411 -0.0004 0.002 13: 3 0 3 4 2 0 2 3 10661.6859 -0.0007 0.002 14: 3 0 3 3 2 0 2 2 10669.6703 -0.0012 0.002 ! 15: 3 1 2 5 2 1 1 4 11468.9847 -0.0055 0.002 16: 3 1 2 4 2 1 1 3 11479.8803 0.0000 0.002 17: 3 1 2 3 2 1 1 2 11472.1622 0.0036 0.002 ! 18: 4 1 4 6 3 1 3 5 13389.4886 -0.0006 0.002 19: 4 1 4 5 3 1 3 4 13394.4916 0.0015 0.002 20: 4 1 4 4 3 1 3 3 13400.2729 -0.0031 0.002 ! 21: 4 0 4 6 3 0 3 5 14065.6690 -0.0034 0.002 22: 4 0 4 5 3 0 3 4 14070.6950 0.0029 0.002 23: 4 0 4 4 3 0 3 3 14074.4350 0.0033 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 6749.2307(15) 1 20000 B /MHz 2032.5292(10) 2 30000 C /MHz 1565.13268(68) 3 200 DJ /kHz 3.846(15) 4 1100 DJK /kHz 8.58(20) 5 2000 DK /kHz [-59.] 6 40100 delJ /kHz 0.946(20) 7 41000 delK /kHz [12.] 8 110010000 chi.aa*3/2 /MHz 250.111(13) 9 110040000 chi(b-c)/4 /MHz 63.0699(36) 10 110610000 chi.ab /MHz -285.201(71) 11 10010000 M.aa {+IMJ /MHz [ 0.] 12 10020000 M.bb {+IMJ /MHz [ 0.] 13 -10030000 M.cc /MHz [ 0.] = 1.00000 * 13 MICROWAVE AVG = 0.000016 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.002669 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.33451 1.33451 distinct frequency lines in fit: 23 distinct parameters of fit: 9 upper state lower state overall limits of quantum number 1: 1 4 0 3 0 4 limits of quantum number 2: 0 1 0 1 0 1 limits of quantum number 3: 1 4 0 3 0 4 limits of quantum number 4: 1 6 1 5 1 6 frequency range: 7157 14074 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 6749.2307(27) 1 20000 B /MHz 2032.5293(18) 2 30000 C /MHz 1565.1327(11) 3 200 DJ /kHz 3.846(26) 4 1100 DJK /kHz 8.58(35) 5 2000 DK /kHz [-59.] 6 40100 delJ /kHz 0.946(35) 7 41000 delK /kHz [12.] 8 110010000 chi.aa*3/2 /MHz 250.111(22) 9 110040000 chi(b-c)/4 /MHz 63.0699(61) 10 110610000 chi.ab /MHz -285.20(12) 11 10010000 M.aa {+IMJ /MHz [ 0.] 12 10020000 M.bb {+IMJ /MHz [ 0.] 13 -10030000 M.cc /MHz [ 0.] = 1.00000 * 13 CORRELATION COEFFICIENTS, C.ij: A B C -DJ -DJK -delJ chi.aa*3 chi(b-c) A 1.0000 B 0.5980 1.0000 C -0.5549 -0.7390 1.0000 -DJ -0.3216 -0.7328 0.1542 1.0000 -DJK -0.4668 -0.6669 0.3832 0.4229 1.0000 -delJ -0.5884 -0.9605 0.7863 0.6944 0.6236 1.0000 chi.aa*3/2 -0.0552 -0.1723 0.1118 0.1372 -0.0394 0.1394 1.0000 chi(b-c)/4 0.0248 -0.1726 0.0848 0.1568 0.0358 0.1490 0.5278 1.0000 chi.ab 0.4304 0.5103 -0.2258 -0.5153 -0.3133 -0.4430 -0.0300 -0.1318 chi.ab chi.ab 1.0000 Mean value of |C.ij|, i.ne.j = 0.3639 Mean value of C.ij, i.ne.j = -0.0322 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 15: -2.8 11: 2.6 4: 2.4 17: 1.8 21: -1.7 23: 1.6 20: -1.5 22: 1.4 7: -1.4 6: 1.0 9: -0.8 19: 0.8 5: -0.8 10: -0.7 14: -0.6 13: -0.3 18: -0.3 8: 0.3 3: -0.3 1: -0.2 12: -0.2 2: -0.1 16: 0.0 15: 3 1 2 5 2 1 1 4 11468.9847 -0.0055 0.002 11: 3 1 3 3 2 1 2 2 10084.1614 0.0053 0.002 4: 2 1 1 4 1 1 0 3 7655.7990 0.0048 0.002 17: 3 1 2 3 2 1 1 2 11472.1622 0.0036 0.002 21: 4 0 4 6 3 0 3 5 14065.6690 -0.0034 0.002 23: 4 0 4 4 3 0 3 3 14074.4350 0.0033 0.002 20: 4 1 4 4 3 1 3 3 13400.2729 -0.0031 0.002 22: 4 0 4 5 3 0 3 4 14070.6950 0.0029 0.002 7: 1 1 1 3 0 0 0 2 8312.4090 -0.0029 0.002 6: 1 1 1 1 0 0 0 2 8304.9961 0.0021 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM