(H2O)2...H37Cl: weaker = 37W Thu May 14 15:01:52 2015 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1/ 1 0 1 2 0 0 0 2 5260.8325 0.0084 0.002 2: 1 0 1 3 0 0 0 2 5263.6697 0.0035 0.002 3: 1 0 1 1 0 0 0 2 5265.9213 0.0000 0.002 ! 4: 2 1 2 3 1 1 1 3 9554.6173 -0.0011 0.002 5: 2 1 2 2 1 1 1 1 9556.4232 -0.0021 0.002 6: 2 1 2 3 1 1 1 2 9557.0164 -0.0010 0.002 7: 2 1 2 4 1 1 1 3 9559.8597 -0.0004 0.002 8: 2 1 2 2 1 1 1 2 9560.7681 0.0014 0.002 9: 2 1 2 1 1 1 1 1 9561.6698 0.0043 0.002 ! 10: 2 0 2 2 1 0 1 1 10359.2509 -0.0056 0.002 11: 2 0 2 3 1 0 1 2 10361.7546 0.0051 0.002 12: 2 0 2 4 1 0 1 3 10362.5368 -0.0033 0.002 13: 2 0 2 1 1 0 1 1 10362.8864 -0.0054 0.002 ! 14: 2 1 1 2 1 1 0 2 11488.9064 -0.0038 0.002 15: 2 1 1 3 1 1 0 2 11490.6361 0.0049 0.002 16: 2 1 1 4 1 1 0 3 11493.4651 0.0037 0.002 17: 2 1 1 1 1 1 0 1 11495.9417 -0.0009 0.002 18: 2 1 1 3 1 1 0 3 11495.8673 -0.0040 0.002 19: 2 1 1 2 1 1 0 1 11498.3481 -0.0011 0.002 ! 20: 3 1 3 4 2 1 2 3 14242.7067 0.0016 0.002 21: 3 1 3 5 2 1 2 4 14243.4549 -0.0025 0.002 ! 22: 3 0 3 3 2 0 2 2 15160.8852 0.0044 0.002 23: 3 0 3 4 2 0 2 3 15161.2805 -0.0051 0.002 24: 3 0 3 5 2 0 2 4 15162.3625 0.0031 0.002 ! 25: 3 1 2 4 2 1 1 3 17125.4975 0.0016 0.002 26: 3 1 2 5 2 1 1 4 17126.4890 -0.0009 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 6870.263(33) 1 20000 B /MHz 3115.2236(38) 2 30000 C /MHz 2147.9132(29) 3 200 DJ /kHz 9.595(63) 4 1100 DJK /kHz [-1.11] 5 2000 DK /kHz [45.1] 6 40100 deltaJ /kHz 2.944(27) 7 41000 deltaK /kHz 22.0(15) 8 110010000 (3/2)X_a /MHz -17.0060(46) 9 110040000 X(b-c)/4 /MHz -7.6515(18) 10 110610000 chi_ab /MHz -29.73(21) 11 MICROWAVE AVG = 0.000185 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.003676 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.83781 1.83781 distinct frequency lines in fit: 26 distinct parameters of fit: 9 for standard parameter errors previous errors are multiplied by: 2.272808 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 6870.263(75) 1 20000 B /MHz 3115.2236(86) 2 30000 C /MHz 2147.9133(67) 3 200 DJ /kHz 9.60(14) 4 1100 DJK /kHz [-1.11] 5 2000 DK /kHz [45.1] 6 40100 deltaJ /kHz 2.944(62) 7 41000 deltaK /kHz 22.1(34) 8 110010000 (3/2)X_a /MHz -17.006(10) 9 110040000 X(b-c)/4 /MHz -7.6516(41) 10 110610000 chi_ab /MHz -29.74(48) 11 CORRELATION COEFFICIENTS, C.ij: A B C -DJ -deltaJ -deltaK (3/2)X_a X(b-c)/4 A 1.0000 B -0.8771 1.0000 C 0.8892 -0.9885 1.0000 -DJ 0.7461 -0.9390 0.8858 1.0000 -deltaJ 0.4742 -0.5943 0.6223 0.4145 1.0000 -deltaK 0.8997 -0.9838 0.9755 0.9359 0.4649 1.0000 (3/2)X_a -0.0296 -0.0177 0.0110 0.0544 -0.0737 0.0296 1.0000 X(b-c)/4 -0.0323 0.0873 -0.0899 -0.0606 -0.1656 -0.0506 0.0017 1.0000 chi_ab -0.4098 0.3202 -0.3527 -0.1496 -0.4816 -0.2886 0.1577 0.0016 chi_ab chi_ab 1.0000 Mean value of |C.ij|, i.ne.j = 0.4044 Mean value of C.ij, i.ne.j = 0.0385 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 1: 4.2 10: -2.8 13: -2.7 11: 2.6 23: -2.6 15: 2.4 22: 2.2 9: 2.1 18: -2.0 14: -1.9 16: 1.9 2: 1.8 12: -1.6 24: 1.5 21: -1.2 5: -1.0 20: 0.8 25: 0.8 8: 0.7 4: -0.6 19: -0.6 6: -0.5 26: -0.4 17: -0.4 7: -0.2 3: 0.0 1/ 1 0 1 2 0 0 0 2 5260.8325 0.0084 0.002 10: 2 0 2 2 1 0 1 1 10359.2509 -0.0056 0.002 13: 2 0 2 1 1 0 1 1 10362.8864 -0.0054 0.002 11: 2 0 2 3 1 0 1 2 10361.7546 0.0051 0.002 23: 3 0 3 4 2 0 2 3 15161.2805 -0.0051 0.002 15: 2 1 1 3 1 1 0 2 11490.6361 0.0049 0.002 22: 3 0 3 3 2 0 2 2 15160.8852 0.0044 0.002 9: 2 1 2 1 1 1 1 1 9561.6698 0.0043 0.002 18: 2 1 1 3 1 1 0 3 11495.8673 -0.0040 0.002 14: 2 1 1 2 1 1 0 2 11488.9064 -0.0038 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM