(H2O)2...H37Cl: Stronger = 37S Thu May 14 14:55:58 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 5260.5059 0.0083 0.002 2/ 1 0 1 3 0 0 0 2 5263.3441 0.0080 0.002 3: 1 0 1 1 0 0 0 2 5265.5872 -0.0018 0.002 ! 4/ 2 1 2 3 1 1 1 3 9554.6690 -0.0090 0.002 5: 2 1 2 2 1 1 1 1 9556.4834 0.0008 0.002 6: 2 1 2 3 1 1 1 2 9557.0840 0.0008 0.002 7/ 2 1 2 4 1 1 1 3 9559.9296 0.0073 0.002 8: 2 1 2 2 1 1 1 2 9560.8363 0.0023 0.002 9: 2 1 2 1 1 1 1 1 9561.7243 -0.0010 0.002 ! 10: 2 0 2 3 1 0 1 3 10358.4601 -0.0045 0.002 11: 2 0 2 2 1 0 1 1 10358.8113 -0.0024 0.002 12: 2 0 2 3 1 0 1 2 10361.3043 0.0010 0.002 13: 2 0 2 4 1 0 1 3 10362.0941 -0.0008 0.002 14: 2 0 2 1 1 0 1 1 10362.4460 -0.0004 0.002 15: 2 0 2 2 1 0 1 2 10363.9010 -0.0042 0.002 ! 16: 2 1 1 2 1 1 0 2 11487.5192 -0.0025 0.002 17: 2 1 1 3 1 1 0 2 11489.2489 0.0022 0.002 18/ 2 1 1 4 1 1 0 3 11492.0819 0.0081 0.002 19: 2 1 1 1 1 1 0 1 11494.5514 -0.0013 0.002 20: 2 1 1 3 1 1 0 3 11494.4849 -0.0045 0.002 21: 2 1 1 2 1 1 0 1 11496.9616 -0.0035 0.002 ! 22: 3 1 3 4 2 1 2 3 14242.9217 0.0013 0.002 23: 3 1 3 5 2 1 2 4 14243.6851 -0.0025 0.002 ! 24: 3 0 3 3 2 0 2 2 15160.6885 0.0009 0.002 25: 3 0 3 4 2 0 2 3 15161.0955 0.0042 0.002 26: 3 0 3 2 2 0 2 1 15161.7613 -0.0032 0.002 27: 3 0 3 5 2 0 2 4 15162.1662 0.0004 0.002 28: 3 0 3 3 2 0 2 3 15163.2950 0.0053 0.005 ! 29: 3 1 2 4 2 1 1 3 17123.5659 0.0028 0.002 30/ 3 1 2 5 2 1 1 4 17124.5636 0.0069 0.002 31/ 3 1 2 3 2 1 1 2 17124.6146 -0.0089 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 6869.291(32) 1 20000 B /MHz 3114.7073(36) 2 30000 C /MHz 2148.1006(28) 3 200 DJ /kHz 9.721(58) 4 1100 DJK /kHz [-1.11] 5 2000 DK /kHz [45.1] 6 40100 deltaJ /kHz 3.150(26) 7 41000 deltaK /kHz 25.6(14) 8 110010000 (3/2)X_a /MHz -16.9866(42) 9 110040000 X(b-c)/4 /MHz -7.6598(18) 10 110610000 chi_ab /MHz -29.15(22) 11 MICROWAVE AVG = 0.000334 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.004561 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 2.23726 2.23726 distinct frequency lines in fit: 31 distinct parameters of fit: 9 for standard parameter errors previous errors are multiplied by: 2.655743 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 6869.291(84) 1 20000 B /MHz 3114.7073(95) 2 30000 C /MHz 2148.1006(75) 3 200 DJ /kHz 9.72(15) 4 1100 DJK /kHz [-1.11] 5 2000 DK /kHz [45.1] 6 40100 deltaJ /kHz 3.150(70) 7 41000 deltaK /kHz 25.6(38) 8 110010000 (3/2)X_a /MHz -16.987(11) 9 110040000 X(b-c)/4 /MHz -7.6599(47) 10 110610000 chi_ab /MHz -29.15(59) 11 CORRELATION COEFFICIENTS, C.ij: A B C -DJ -deltaJ -deltaK (3/2)X_a X(b-c)/4 A 1.0000 B -0.8882 1.0000 C 0.8957 -0.9895 1.0000 -DJ 0.7660 -0.9388 0.8902 1.0000 -deltaJ 0.5419 -0.6505 0.6752 0.4568 1.0000 -deltaK 0.9091 -0.9832 0.9759 0.9392 0.5252 1.0000 (3/2)X_a -0.0213 -0.0163 0.0135 0.0420 -0.0615 0.0278 1.0000 X(b-c)/4 -0.0116 0.0664 -0.0735 -0.0290 -0.1453 -0.0318 -0.0121 1.0000 chi_ab -0.4668 0.3862 -0.4070 -0.2266 -0.5020 -0.3555 0.1126 0.0040 chi_ab chi_ab 1.0000 Mean value of |C.ij|, i.ne.j = 0.4177 Mean value of C.ij, i.ne.j = 0.0394 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 4: -4.5 31: -4.5 1: 4.2 18: 4.0 2: 4.0 7: 3.6 30: 3.4 10: -2.2 20: -2.2 25: 2.1 15: -2.1 21: -1.8 26: -1.6 29: 1.4 16: -1.2 23: -1.2 11: -1.2 8: 1.1 17: 1.1 28: 1.1 3: -0.9 22: 0.6 19: -0.6 12: 0.5 9: -0.5 24: 0.4 6: 0.4 5: 0.4 13: -0.4 27: 0.2 14: -0.2 4/ 2 1 2 3 1 1 1 3 9554.6690 -0.0090 0.002 31/ 3 1 2 3 2 1 1 2 17124.6146 -0.0089 0.002 1/ 1 0 1 2 0 0 0 2 5260.5059 0.0083 0.002 18/ 2 1 1 4 1 1 0 3 11492.0819 0.0081 0.002 2/ 1 0 1 3 0 0 0 2 5263.3441 0.0080 0.002 7/ 2 1 2 4 1 1 1 3 9559.9296 0.0073 0.002 30/ 3 1 2 5 2 1 1 4 17124.5636 0.0069 0.002 10: 2 0 2 3 1 0 1 3 10358.4601 -0.0045 0.002 20: 2 1 1 3 1 1 0 3 11494.4849 -0.0045 0.002 25: 3 0 3 4 2 0 2 3 15161.0955 0.0042 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM