(H2O)7...H37Cl ionic Fri Aug 23 23:17:29 2024 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 3 1 3 2 2 1 2 2 4135.1640 0.0047 0.010 2: 3 1 3 3 2 1 2 3 4135.3622 -0.0041 0.010 3: 3 1 3 5 2 1 2 4 4135.5162 -0.0093 0.010 4: 3 1 3 2 2 1 2 1 4135.6004 0.0051 0.010 5: 3 1 3 4 2 1 2 3 4135.6123 0.0042 0.010 6: 3 1 3 3 2 1 2 2 4135.6873 0.0099 0.010 ! 7: 3 0 3 5 2 0 2 4 4180.9291 0.0075 0.010 ! 8: 3 1 2 5 2 1 1 4 4275.9632 0.0090 0.010 9: 3 1 2 4 2 1 1 3 4276.0361 -0.0051 0.010 ! 10: 4 1 4 6 3 1 3 5 5506.6830 0.0014 0.010 11: 4 1 4 5 3 1 3 4 5506.7330 0.0024 0.010 12: 4 1 4 4 3 1 3 3 5506.7746 0.0011 0.010 ! 13: 4 0 4 6 3 0 3 5 5546.7027 0.0016 0.010 ! 14: 4 2 3 3 3 2 2 2 5608.0836 -0.0023 0.010 15: 4 2 3 6 3 2 2 5 5608.1211 -0.0064 0.010 16: 4 2 3 4 3 2 2 3 5608.2086 0.0040 0.010 17: 4 2 3 5 3 2 2 4 5608.2502 0.0041 0.010 ! 18: 4 1 3 6 3 1 2 5 5690.2082 0.0019 0.010 19: 4 1 3 4 3 1 2 3 5690.2287 -0.0085 0.010 ! 20: 5 1 5 7 4 1 4 6 6873.4343 -0.0098 0.010 21: 5 1 5 6 4 1 4 5 6873.4766 -0.0050 0.010 22: 5 1 5 5 4 1 4 4 6873.5006 -0.0093 0.010 ! 23: 5 0 5 7 4 0 4 6 6901.8914 0.0059 0.010 24: 5 0 5 4 4 0 4 3 6901.9039 0.0048 0.010 25: 5 0 5 6 4 0 4 5 6901.9645 0.0074 0.010 26: 5 0 5 5 4 0 4 4 6901.9731 0.0026 0.010 ! 27: 5 2 4 4 4 2 3 3 7000.5420 -0.0076 0.010 28: 5 2 4 7 4 2 3 6 7000.5570 -0.0055 0.010 29: 5 2 4 5 4 2 3 4 7000.6185 -0.0056 0.010 30: 5 2 4 6 4 2 3 5 7000.6335 -0.0035 0.010 ! 31: 5 3 3 4 4 3 2 3 7036.9768 0.0079 0.010 32: 5 3 3 7 4 3 2 6 7037.0067 -0.0006 0.010 33: 5 3 3 5 4 3 2 4 7037.0797 0.0064 0.010 34: 5 3 3 6 4 3 2 5 7037.1165 0.0048 0.010 ! 35: 5 3 2 7 4 3 1 6 7053.0798 0.0002 0.010 36: 5 3 2 5 4 3 1 4 7053.1200 -0.0027 0.010 37: 5 3 2 6 4 3 1 5 7053.1488 -0.0052 0.010 ! 38: 5 1 4 7 4 1 3 6 7092.7535 0.0008 0.010 39: 5 1 4 5 4 1 3 4 7092.7926 -0.0065 0.010 40: 5 1 4 6 4 1 3 5 7092.8176 -0.0023 0.010 ! 41: 5 2 3 4 4 2 2 3 7115.8552 -0.0039 0.010 42: 5 2 3 5 4 2 2 4 7115.8677 0.0039 0.010 43: 5 2 3 7 4 2 2 6 7115.8715 0.0033 0.010 44: 5 2 3 6 4 2 2 5 7115.8792 0.0065 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 914.131(15) 1 20000 B /MHz 725.31829(57) 2 30000 C /MHz 678.24695(56) 3 200 DeltaJ /kHz [ 0.147952421] 4 1100 DeltaJK /kHz [-0.416739308] 5 2000 DeltaK /kHz [ 0.502899247] 6 40100 deltaJ /kHz [-0.030478745] 7 41000 deltaK /kHz [ 0.692506924] 8 300 PhiJ /Hz [ 0.] 9 1200 PhiJK /Hz [ 0.] 10 2100 PhiKJ /Hz [ 0.] 11 3000 PhiK /Hz [ 0.] 12 110010000 1.5*Xaa /MHz 1.559(65) 13 110040000 (Xb-Xc)/4 /MHz 0.611(21) 14 110610000 chiab /MHz [ 0.] 15 110410000 chiac /MHz [ 2.2] 16 110210000 chibc /MHz [ 0.] 17 MICROWAVE AVG = 0.000199 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.005578 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.55779 0.55779 distinct frequency lines in fit: 44 distinct parameters of fit: 5 upper state lower state overall limits of quantum number 1: 3 5 2 4 2 5 limits of quantum number 2: 0 3 0 3 0 3 limits of quantum number 3: 2 5 1 4 1 5 limits of quantum number 4: 2 7 1 6 1 7 frequency range: 4135 7115 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 914.1316(88) 1 20000 B /MHz 725.31829(34) 2 30000 C /MHz 678.24695(33) 3 200 DeltaJ /kHz [ 0.147952421] 4 1100 DeltaJK /kHz [-0.416739308] 5 2000 DeltaK /kHz [ 0.502899247] 6 40100 deltaJ /kHz [-0.030478745] 7 41000 deltaK /kHz [ 0.692506924] 8 300 PhiJ /Hz [ 0.] 9 1200 PhiJK /Hz [ 0.] 10 2100 PhiKJ /Hz [ 0.] 11 3000 PhiK /Hz [ 0.] 12 110010000 1.5*Xaa /MHz 1.559(39) 13 110040000 (Xb-Xc)/4 /MHz 0.612(13) 14 110610000 chiab /MHz [ 0.] 15 110410000 chiac /MHz [ 2.2] 16 110210000 chibc /MHz [ 0.] 17 CORRELATION COEFFICIENTS, C.ij: A B C 1.5*Xaa (Xb-Xc)/ A 1.0000 B 0.6375 1.0000 C -0.7425 -0.8024 1.0000 1.5*Xaa 0.0293 -0.0282 -0.0055 1.0000 (Xb-Xc)/4 -0.1217 -0.0817 0.1542 -0.5095 1.0000 Mean value of |C.ij|, i.ne.j = 0.3112 Mean value of C.ij, i.ne.j = -0.1470 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 6: 1.0 20: -1.0 22: -0.9 3: -0.9 8: 0.9 19: -0.9 31: 0.8 27: -0.8 7: 0.8 25: 0.7 44: 0.6 39: -0.6 15: -0.6 33: 0.6 23: 0.6 29: -0.6 28: -0.5 37: -0.5 4: 0.5 9: -0.5 21: -0.5 24: 0.5 34: 0.5 1: 0.5 5: 0.4 2: -0.4 17: 0.4 16: 0.4 41: -0.4 42: 0.4 30: -0.3 43: 0.3 36: -0.3 26: 0.3 11: 0.2 40: -0.2 14: -0.2 18: 0.2 13: 0.2 10: 0.1 12: 0.1 38: 0.1 32: -0.1 35: 0.0 6: 3 1 3 3 2 1 2 2 4135.6873 0.0099 0.010 20: 5 1 5 7 4 1 4 6 6873.4343 -0.0098 0.010 22: 5 1 5 5 4 1 4 4 6873.5006 -0.0093 0.010 3: 3 1 3 5 2 1 2 4 4135.5162 -0.0093 0.010 8: 3 1 2 5 2 1 1 4 4275.9632 0.0090 0.010 19: 4 1 3 4 3 1 2 3 5690.2287 -0.0085 0.010 31: 5 3 3 4 4 3 2 3 7036.9768 0.0079 0.010 27: 5 2 4 4 4 2 3 3 7000.5420 -0.0076 0.010 7: 3 0 3 5 2 0 2 4 4180.9291 0.0075 0.010 25: 5 0 5 6 4 0 4 5 6901.9645 0.0074 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM