(H2O)2...H(79Br): W Fri Oct 27 09:18:41 2017 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! 1: 2 1 2 4 1 1 1 3 6840.1611 0.0025 0.002 ! 2: 2 0 2 2 1 0 1 2 7272.5898 0.0018 0.002 3: 2 0 2 4 1 0 1 3 7297.8513 -0.0022 0.002 ! 4/ 2 1 1 4 1 1 0 3 7816.4512 0.0067 0.002 5: 2 1 1 3 1 1 0 2 7858.0821 -0.0021 0.002 ! 6: 3 1 3 5 2 1 2 4 10251.1358 -0.0028 0.002 7: 3 1 3 4 2 1 2 3 10261.8612 0.0033 0.002 8: 3 1 3 3 2 1 2 2 10269.6928 0.0038 0.002 ! 9: 3 0 3 5 2 0 2 4 10861.4632 -0.0009 0.002 10: 3 0 3 4 2 0 2 3 10865.3177 0.0000 0.002 11: 3 0 3 3 2 0 2 2 10872.9920 0.0052 0.005 ! 12: 3 2 1 5 2 2 0 4 11136.2858 0.0001 0.002 13: 3 2 1 4 2 2 0 3 11173.2147 0.0031 0.002 ! 14: 3 1 2 5 2 1 1 4 11707.8708 -0.0040 0.002 ! 15: 4 1 4 6 3 1 3 5 13634.2094 -0.0048 0.002 16/ 4 1 4 5 3 1 3 4 13639.1144 -0.0061 0.002 17: 4 1 4 4 3 1 3 3 13644.9394 0.0001 0.002 ! 18: 4 0 4 6 3 0 3 5 14325.6133 0.0017 0.002 19: 4 0 4 5 3 0 3 4 14330.9340 0.0007 0.002 20: 4 0 4 4 3 0 3 3 14334.4818 -0.0019 0.002 ! 21: 4 2 3 6 3 2 2 5 14646.7551 0.0016 0.002 22: 4 2 3 5 3 2 2 4 14658.1280 -0.0014 0.002 23: 4 2 2 6 3 2 1 5 14989.1318 -0.0039 0.002 24: 4 2 2 5 3 2 1 4 14999.9580 0.0022 0.002 25: 4 2 2 4 3 2 1 3 14996.0106 0.0003 0.002 ! 26: 4 1 3 6 3 1 2 5 15566.3177 0.0005 0.002 27: 4 1 3 5 3 1 2 4 15573.4145 0.0018 0.002 28: 4 1 3 4 3 1 2 3 15570.4550 -0.0032 0.002 ! 29: 5 1 5 7 4 1 4 6 16987.8157 -0.0018 0.002 30: 5 1 5 5 4 1 4 4 16994.2576 0.0015 0.002 ! 31: 5 0 5 7 4 0 4 6 17677.5642 0.0008 0.002 32: 5 0 5 6 4 0 4 5 17683.5327 0.0044 0.002 ! 33: 1 1 1 1 0 0 0 2 8351.3445 -0.0034 0.002 34/ 1 1 1 3 0 0 0 2 8359.7645 0.0071 0.002 35: 1 1 1 2 0 0 0 2 8372.4564 -0.0041 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 6770.086(16) 1 20000 B /MHz 2077.0681(14) 2 30000 C /MHz 1591.8807(12) 3 200 DJ /kHz 4.115(11) 4 1100 DJK /kHz 7.82(10) 5 2000 DK /kHz -48.(16) 6 40100 delJ /kHz 1.0255(69) 7 41000 delK /kHz 11.32(54) 8 110010000 chi.aa*3/2 /MHz 243.0972(91) 9 110040000 chi(b-c)/4 /MHz 64.4317(33) 10 110610000 chi.ab /MHz -287.437(86) 11 10010000 M.aa {+IMJ /MHz [ 0.] 12 10020000 M.bb {+IMJ /MHz 0.00250(40) 13 -10030000 M.cc /MHz 0.00250(40) = 1.00000 * 13 MICROWAVE AVG = 0.000201 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.003244 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.57112 1.57112 distinct frequency lines in fit: 35 distinct parameters of fit: 12 upper state lower state overall limits of quantum number 1: 1 5 0 4 0 5 limits of quantum number 2: 0 2 0 2 0 2 limits of quantum number 3: 1 5 0 4 0 5 limits of quantum number 4: 1 7 2 6 1 7 frequency range: 6840 17683 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 6770.086(31) 1 20000 B /MHz 2077.0681(28) 2 30000 C /MHz 1591.8808(23) 3 200 DJ /kHz 4.116(23) 4 1100 DJK /kHz 7.82(21) 5 2000 DK /kHz -49.(31) 6 40100 delJ /kHz 1.026(13) 7 41000 delK /kHz 11.3(10) 8 110010000 chi.aa*3/2 /MHz 243.097(17) 9 110040000 chi(b-c)/4 /MHz 64.4317(63) 10 110610000 chi.ab /MHz -287.44(16) 11 10010000 M.aa {+IMJ /MHz [ 0.] 12 10020000 M.bb {+IMJ /MHz 0.00250(77) 13 -10030000 M.cc /MHz 0.00250(77) = 1.00000 * 13 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 2000 DK /kHz -49.(31) 6 63.3 10020000 M.bb {+IMJ /MHz 0.00250(77) 13 31.0 -10030000 M.cc /MHz 0.00250(77) = 1.00000 * 13 31.0 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A B C -DJ -DJK -DK -delJ -delK A 1.0000 B 0.6467 1.0000 C -0.6196 -0.9595 1.0000 -DJ 0.1918 -0.5659 0.5045 1.0000 -DJK -0.6466 -0.0250 -0.0636 -0.6809 1.0000 -DK -0.9971 -0.6386 0.6097 -0.1988 0.6539 1.0000 -delJ 0.0238 -0.4795 0.3975 0.5278 -0.1713 -0.0407 1.0000 -delK -0.6905 -0.9298 0.9516 0.4794 -0.0183 0.6877 0.1712 1.0000 chi.aa*3/2 -0.0971 -0.2779 0.2734 0.2284 -0.1806 0.0910 0.1798 0.2445 chi(b-c)/4 -0.0877 -0.2166 0.2005 0.1595 -0.0599 0.0951 0.1246 0.1915 chi.ab 0.7859 0.7505 -0.7410 -0.1528 -0.2304 -0.7794 -0.0458 -0.7995 M.bb {+IMJ -0.3952 -0.4804 0.4061 0.1949 0.0819 0.3997 0.1436 0.4459 chi.aa*3 chi(b-c) chi.ab M.bb {+I chi.aa*3/2 1.0000 chi(b-c)/4 0.4373 1.0000 chi.ab -0.3011 -0.2078 1.0000 M.bb {+IMJ 0.3161 0.1725 -0.4708 1.0000 Mean value of |C.ij|, i.ne.j = 0.3791 Mean value of C.ij, i.ne.j = -0.0224 Worst correlations, with absolute value greater than 0.9950: 2000 -DK <-> 10000 A -0.997127 Worst fitted lines (obs-calc/error): 34: 3.6 4: 3.4 16: -3.1 15: -2.4 32: 2.2 35: -2.1 14: -2.0 23: -1.9 8: 1.9 33: -1.7 7: 1.6 28: -1.6 13: 1.5 6: -1.4 1: 1.2 24: 1.1 3: -1.1 5: -1.0 11: 1.0 20: -0.9 27: 0.9 2: 0.9 29: -0.9 18: 0.8 21: 0.8 30: 0.8 22: -0.7 9: -0.4 31: 0.4 19: 0.3 26: 0.2 25: 0.1 17: 0.1 12: 0.1 10: 0.0 34/ 1 1 1 3 0 0 0 2 8359.7645 0.0071 0.002 4/ 2 1 1 4 1 1 0 3 7816.4512 0.0067 0.002 16/ 4 1 4 5 3 1 3 4 13639.1144 -0.0061 0.002 15: 4 1 4 6 3 1 3 5 13634.2094 -0.0048 0.002 32: 5 0 5 6 4 0 4 5 17683.5327 0.0044 0.002 35: 1 1 1 2 0 0 0 2 8372.4564 -0.0041 0.002 14: 3 1 2 5 2 1 1 4 11707.8708 -0.0040 0.002 23: 4 2 2 6 3 2 1 5 14989.1318 -0.0039 0.002 8: 3 1 3 3 2 1 2 2 10269.6928 0.0038 0.002 33: 1 1 1 1 0 0 0 2 8351.3445 -0.0034 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM