(H2O)2...H35Cl: S substate Thu May 14 15:08:29 2015 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! ! a-type transitions ! 1: 1 0 1 2 0 0 0 2 5382.9977 0.0057 0.002 2/ 1 0 1 3 0 0 0 2 5386.5032 0.0082 0.002 3: 1 0 1 1 0 0 0 2 5389.2693 -0.0011 0.002 ! 4: 2 1 2 3 1 1 1 3 9756.1481 0.0004 0.002 5: 2 1 2 2 1 1 1 1 9758.3553 0.0004 0.002 6: 2 1 2 3 1 1 1 2 9759.2938 0.0015 0.002 7/ 2 1 2 4 1 1 1 3 9762.7891 -0.0069 0.002 8: 2 1 2 2 1 1 1 2 9764.0504 0.0022 0.002 9: 2 1 2 1 1 1 1 1 9765.0015 0.0002 0.002 ! 10: 2 0 2 3 1 0 1 3 10586.4448 -0.0049 0.002 11: 2 0 2 2 1 0 1 1 10586.9545 0.0020 0.002 12: 2 0 2 3 1 0 1 2 10589.9484 -0.0042 0.002 13: 2 0 2 4 1 0 1 3 10591.0229 0.0015 0.002 14: 2 0 2 1 1 0 1 1 10591.5215 -0.0055 0.002 15: 2 0 2 2 1 0 1 2 10593.2319 0.0009 0.002 16: 2 0 2 1 1 0 1 2 10597.7965 -0.0090 0.005 ! 17: 2 1 1 1 1 1 0 2 11772.7230 0.0016 0.005 18: 2 1 1 2 1 1 0 2 11775.8768 -0.0003 0.002 19: 2 1 1 3 1 1 0 2 11778.1349 0.0014 0.002 20: 2 1 1 4 1 1 0 3 11781.6243 0.0046 0.002 21: 2 1 1 1 1 1 0 1 11784.6926 -0.0012 0.002 22: 2 1 1 3 1 1 0 3 11784.7772 -0.0027 0.002 23: 2 1 1 2 1 1 0 1 11787.8477 -0.0019 0.002 ! 24: 3 1 3 3 2 1 2 2 14535.8878 -0.0018 0.002 25/ 3 1 3 5 2 1 2 4 14538.1386 -0.0063 0.002 26: 3 1 3 4 2 1 2 3 14537.0098 0.0019 0.002 27: 3 1 3 2 2 1 2 1 14537.1212 0.0009 0.002 28: 3 1 3 3 2 1 2 3 14540.6441 -0.0015 0.002 29: 3 1 3 2 2 1 2 2 14543.7709 0.0042 0.002 ! 30: 3 0 3 4 2 0 2 4 15462.8833 -0.0017 0.002 31: 3 0 3 3 2 0 2 2 15466.9888 0.0035 0.002 32: 3 0 3 4 2 0 2 3 15467.4577 0.0010 0.002 33: 3 0 3 2 2 0 2 1 15468.4212 -0.0011 0.002 34: 3 0 3 5 2 0 2 4 15468.8925 0.0016 0.002 35: 3 0 3 3 2 0 2 3 15470.2657 0.0022 0.002 36: 3 0 3 2 2 0 2 2 15472.9996 0.0026 0.002 ! 37: 3 2 2 4 2 2 1 3 16153.9840 -0.0015 0.005 38: 3 2 2 3 2 2 1 2 16156.5240 0.0001 0.005 39: 3 2 2 5 2 2 1 4 16157.4990 0.0058 0.005 ! 40: 3 2 1 3 2 2 0 3 16841.9328 -0.0039 0.002 41: 3 2 1 4 2 2 0 3 16843.1145 0.0003 0.002 42: 3 2 1 5 2 2 0 4 16845.1821 0.0054 0.002 43: 3 2 1 2 2 2 0 1 16847.2623 -0.0011 0.002 ! 44: 3 1 2 3 2 1 1 3 17544.0030 -0.0012 0.002 45: 3 1 2 2 2 1 1 2 17544.3765 -0.0037 0.002 46: 3 1 2 4 2 1 1 3 17544.8922 0.0014 0.002 47/ 3 1 2 5 2 1 1 4 17546.1603 0.0066 0.002 48: 3 1 2 3 2 1 1 2 17546.2582 -0.0022 0.002 49: 3 1 2 2 2 1 1 1 17547.5332 -0.0028 0.002 ! ! b-type transitions ! 50: 1 1 1 2 0 0 0 2 9059.6341 -0.0014 0.002 51: 1 1 1 3 0 0 0 2 9062.7776 -0.0025 0.002 52: 1 1 1 1 0 0 0 2 9065.3295 0.0006 0.002 ! 53: 2 1 2 3 1 0 1 2 13435.9397 0.0038 0.002 54: 2 1 2 4 1 0 1 3 13439.0830 0.0017 0.002 55: 2 1 2 2 1 0 1 2 13440.6920 0.0002 0.002 ! 56: 3 1 3 4 2 0 2 3 17382.9896 -0.0014 0.002 57: 3 1 3 3 2 0 2 2 17383.3515 0.0009 0.002 58: 3 1 3 5 2 0 2 4 17386.2022 -0.0026 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 6874.2681(11) 1 20000 B /MHz 3197.9262(12) 2 30000 C /MHz 2187.9087(11) 3 200 DJ /kHz 9.891(32) 4 1100 DJK /kHz -1.14(22) 5 2000 DK /kHz [46.9] 6 40100 deltaJ /kHz 3.321(17) 7 41000 deltaK /kHz 19.99(47) 8 110010000 (3/2)X_a /MHz -20.9508(31) 9 110040000 X(b-c)/4 /MHz -9.8085(12) 10 110610000 chi_ab /MHz -35.29(30) 11 MICROWAVE AVG = 0.000021 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.003367 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.54818 1.54818 distinct frequency lines in fit: 58 distinct parameters of fit: 10 for standard parameter errors previous errors are multiplied by: 1.701825 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 6874.2681(19) 1 20000 B /MHz 3197.9263(20) 2 30000 C /MHz 2187.9088(18) 3 200 DJ /kHz 9.891(54) 4 1100 DJK /kHz -1.15(38) 5 2000 DK /kHz [46.9] 6 40100 deltaJ /kHz 3.322(30) 7 41000 deltaK /kHz 19.99(79) 8 110010000 (3/2)X_a /MHz -20.9508(52) 9 110040000 X(b-c)/4 /MHz -9.8085(21) 10 110610000 chi_ab /MHz -35.30(51) 11 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 1100 DJK /kHz -1.15(38) 5 33.7 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A B C -DJ -DJK -deltaJ -deltaK (3/2)X_a A 1.0000 B -0.0089 1.0000 C -0.0026 -0.9415 1.0000 -DJ 0.3418 -0.8580 0.7401 1.0000 -DJK -0.4007 0.8169 -0.8226 -0.9193 1.0000 -deltaJ -0.4736 -0.6084 0.5837 0.2128 -0.1615 1.0000 -deltaK 0.3401 -0.8725 0.8759 0.9141 -0.9644 0.1922 1.0000 (3/2)X_a 0.0209 0.0045 0.0048 -0.0142 0.0098 0.0262 -0.0130 1.0000 X(b-c)/4 0.0795 0.0536 -0.0506 0.0224 -0.0458 -0.1778 0.0344 0.0375 chi_ab 0.1666 0.3234 -0.2928 -0.1891 0.1974 -0.3381 -0.2231 -0.0295 X(b-c)/4 chi_ab X(b-c)/4 1.0000 chi_ab -0.0634 1.0000 Mean value of |C.ij|, i.ne.j = 0.3216 Mean value of C.ij, i.ne.j = -0.0550 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 2: 4.1 7: -3.4 47: 3.3 25: -3.1 1: 2.9 14: -2.8 42: 2.7 10: -2.4 20: 2.3 12: -2.1 29: 2.1 40: -1.9 53: 1.9 45: -1.9 16: -1.8 31: 1.8 49: -1.4 22: -1.4 58: -1.3 36: 1.3 51: -1.2 39: 1.2 48: -1.1 35: 1.1 8: 1.1 11: 1.0 26: 0.9 23: -0.9 24: -0.9 30: -0.8 54: 0.8 34: 0.8 6: 0.8 28: -0.8 13: 0.8 50: -0.7 56: -0.7 46: 0.7 19: 0.7 21: -0.6 44: -0.6 43: -0.6 3: -0.6 33: -0.6 32: 0.5 57: 0.4 15: 0.4 27: 0.4 17: 0.3 37: -0.3 2/ 1 0 1 3 0 0 0 2 5386.5032 0.0082 0.002 7/ 2 1 2 4 1 1 1 3 9762.7891 -0.0069 0.002 47/ 3 1 2 5 2 1 1 4 17546.1603 0.0066 0.002 25/ 3 1 3 5 2 1 2 4 14538.1386 -0.0063 0.002 1: 1 0 1 2 0 0 0 2 5382.9977 0.0057 0.002 14: 2 0 2 1 1 0 1 1 10591.5215 -0.0055 0.002 42: 3 2 1 5 2 2 0 4 16845.1821 0.0054 0.002 10: 2 0 2 3 1 0 1 3 10586.4448 -0.0049 0.002 20: 2 1 1 4 1 1 0 3 11781.6243 0.0046 0.002 12: 2 0 2 3 1 0 1 2 10589.9484 -0.0042 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM