(H2O)2...H35Cl: S substate Mon Dec 08 09:08:29 2014 -------------------------------------------------------------------------------------========= 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 0.0072 0.002 2/ 1 0 1 3 0 0 0 2 5386.5032 0.0091 0.002 unfitted sr? 3: 1 0 1 1 0 0 0 2 5389.2693 0.0002 0.002 ! 4: 2 1 2 3 1 1 1 3 9756.1481 0.0008 0.002 5: 2 1 2 2 1 1 1 1 9758.3553 0.0012 0.002 6: 2 1 2 3 1 1 1 2 9759.2938 0.0026 0.002 7/ 2 1 2 4 1 1 1 3 9762.7891 -0.0064 0.002 8: 2 1 2 2 1 1 1 2 9764.0504 0.0030 0.002 9: 2 1 2 1 1 1 1 1 9765.0015 0.0012 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 0.0011 0.002 12: 2 0 2 3 1 0 1 2 10589.9484 -0.0048 0.002 13: 2 0 2 4 1 0 1 3 10591.0229 0.0016 0.002 14/ 2 0 2 1 1 0 1 1 10591.5215 -0.0065 0.002 15: 2 0 2 2 1 0 1 2 10593.2319 0.0000 0.002 16: 2 0 2 1 1 0 1 2 10597.7965 -0.0101 0.005 ! 17: 2 1 1 1 1 1 0 2 11772.7230 0.0013 0.005 18: 2 1 1 2 1 1 0 2 11775.8768 -0.0004 0.002 19: 2 1 1 3 1 1 0 2 11778.1349 0.0015 0.002 20: 2 1 1 4 1 1 0 3 11781.6243 0.0047 0.002 21: 2 1 1 1 1 1 0 1 11784.6926 -0.0015 0.002 22: 2 1 1 3 1 1 0 3 11784.7772 -0.0025 0.002 23: 2 1 1 2 1 1 0 1 11787.8477 -0.0020 0.002 ! 24: 3 1 3 3 2 1 2 2 14535.8878 0.0007 0.002 25: 3 1 3 5 2 1 2 4 14538.1386 -0.0030 0.002 26: 3 1 3 4 2 1 2 3 14537.0098 0.0037 0.002 27: 3 1 3 2 2 1 2 1 14537.1212 0.0013 0.002 28: 3 1 3 3 2 1 2 3 14540.6441 0.0008 0.002 29: 3 1 3 2 2 1 2 2 14543.7709 0.0048 0.002 ! 30: 3 0 3 4 2 0 2 4 15462.8833 -0.0048 0.002 31: 3 0 3 3 2 0 2 2 15466.9888 0.0009 0.002 32: 3 0 3 4 2 0 2 3 15467.4577 -0.0020 0.002 33: 3 0 3 2 2 0 2 1 15468.4212 -0.0039 0.002 34: 3 0 3 5 2 0 2 4 15468.8925 -0.0012 0.002 35: 3 0 3 3 2 0 2 3 15470.2657 -0.0008 0.002 36: 3 0 3 2 2 0 2 2 15472.9996 -0.0002 0.002 ! 37: 3 2 2 4 2 2 1 3 16153.9840 -0.0087 0.005 38: 3 2 2 3 2 2 1 2 16156.5240 -0.0090 0.005 39: 3 2 2 5 2 2 1 4 16157.4990 -0.0022 0.005 ! 40: 3 2 1 3 2 2 0 3 16841.9328 -0.0047 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 0.0043 0.002 43: 3 2 1 2 2 2 0 1 16847.2623 -0.0021 0.002 ! 44: 3 1 2 3 2 1 1 3 17544.0030 0.0006 0.002 45: 3 1 2 2 2 1 1 2 17544.3765 -0.0022 0.002 46: 3 1 2 4 2 1 1 3 17544.8922 0.0033 0.002 47/ 3 1 2 5 2 1 1 4 17546.1603 0.0086 0.002 48: 3 1 2 3 2 1 1 2 17546.2582 -0.0002 0.002 49: 3 1 2 2 2 1 1 1 17547.5332 -0.0011 0.002 ! ! b-type transitions ! 50: 1 1 1 2 0 0 0 2 9059.6341 -0.0021 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 0.0000 0.002 ! 53: 2 1 2 3 1 0 1 2 13435.9397 0.0027 0.002 54: 2 1 2 4 1 0 1 3 13439.0830 0.0013 0.002 55: 2 1 2 2 1 0 1 2 13440.6920 -0.0011 0.002 ! 56: 3 1 3 4 2 0 2 3 17382.9896 -0.0001 0.002 57: 3 1 3 3 2 0 2 2 17383.3515 0.0032 0.002 58: 3 1 3 5 2 0 2 4 17386.2022 0.0001 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 6874.1743(11) 1 20000 B /MHz 3197.9119(12) 2 30000 C /MHz 2187.9221(11) 3 200 DJ /kHz 9.889(32) 4 1100 DJK /kHz -1.53(22) 5 2000 DK /kHz [-46.9] 6 40100 deltaJ /kHz 3.346(17) 7 41000 deltaK /kHz 12.84(47) 8 110010000 (3/2)Chi_a /MHz -20.9519(31) 9 110040000 (chi_b-c)/ /MHz -9.8082(12) 10 110610000 chi_ab /MHz -35.93(29) 11 MICROWAVE AVG = -0.000334 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.003862 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.66234 1.66234 distinct frequency lines in fit: 58 distinct parameters of fit: 10 for standard parameter errors previous errors are multiplied by: 1.827314 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 6874.1743(20) 1 20000 B /MHz 3197.9120(22) 2 30000 C /MHz 2187.9221(20) 3 200 DJ /kHz 9.889(58) 4 1100 DJK /kHz -1.54(41) 5 2000 DK /kHz [-46.9] 6 40100 deltaJ /kHz 3.346(32) 7 41000 deltaK /kHz 12.84(85) 8 110010000 (3/2)Chi_a /MHz -20.9520(56) 9 110040000 (chi_b-c)/ /MHz -9.8083(22) 10 110610000 chi_ab /MHz -35.94(54) 11 CORRELATION COEFFICIENTS, C.ij: A B C -DJ -DJK -deltaJ -deltaK (3/2)Chi A 1.0000 B -0.0090 1.0000 C -0.0025 -0.9416 1.0000 -DJ 0.3418 -0.8580 0.7401 1.0000 -DJK -0.4007 0.8170 -0.8227 -0.9193 1.0000 -deltaJ -0.4735 -0.6085 0.5837 0.2129 -0.1617 1.0000 -deltaK 0.3401 -0.8725 0.8760 0.9141 -0.9644 0.1923 1.0000 (3/2)Chi_a 0.0209 0.0044 0.0049 -0.0142 0.0098 0.0262 -0.0130 1.0000 (chi_b-c)/ 0.0795 0.0535 -0.0506 0.0224 -0.0459 -0.1777 0.0344 0.0375 chi_ab 0.1662 0.3238 -0.2932 -0.1894 0.1978 -0.3384 -0.2235 -0.0297 (chi_b-c chi_ab (chi_b-c)/ 1.0000 chi_ab -0.0634 0.0000 Mean value of |C.ij|, i.ne.j = 0.3216 Mean value of C.ij, i.ne.j = -0.0550 Worst fitting lines (obs-calc/error): 2: 4.5 47: 4.3 1: 3.6 14: -3.2 7: -3.2 10: -2.4 30: -2.4 29: 2.4 12: -2.4 20: 2.4 40: -2.4 42: 2.1 16: -2.0 33: -1.9 26: 1.9 38: -1.8 37: -1.7 46: 1.6 57: 1.6 25: -1.5 8: 1.5 53: 1.4 6: 1.3 22: -1.2 51: -1.2 45: -1.1 43: -1.0 50: -1.0 23: -1.0 32: -1.0 13: 0.8 19: 0.8 21: -0.8 27: 0.6 54: 0.6 5: 0.6 9: 0.6 34: -0.6 11: 0.6 49: -0.6 55: -0.6 31: 0.4 39: -0.4 4: 0.4 35: -0.4 28: 0.4 24: 0.3 44: 0.3 17: 0.3 18: -0.2 2/ 1 0 1 3 0 0 0 2 5386.5032 0.0091 0.002 unfitted sr? 47/ 3 1 2 5 2 1 1 4 17546.1603 0.0086 0.002 1/ 1 0 1 2 0 0 0 2 5382.9977 0.0072 0.002 14/ 2 0 2 1 1 0 1 1 10591.5215 -0.0065 0.002 7/ 2 1 2 4 1 1 1 3 9762.7891 -0.0064 0.002 10: 2 0 2 3 1 0 1 3 10586.4448 -0.0049 0.002 30: 3 0 3 4 2 0 2 4 15462.8833 -0.0048 0.002 29: 3 1 3 2 2 1 2 2 14543.7709 0.0048 0.002 12: 2 0 2 3 1 0 1 2 10589.9484 -0.0048 0.002 20: 2 1 1 4 1 1 0 3 11781.6243 0.0047 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM