(H2O)7...H35Cl ionic Fri Aug 23 23:17:26 2024 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! 1: 3 1 3 5 2 1 2 4 4198.7963 0.0004 0.010 2: 3 1 3 4 2 1 2 3 4198.9147 -0.0029 0.010 3: 3 1 3 3 2 1 2 2 4198.9877 -0.0128 0.010 ! 4: 3 0 3 2 2 0 2 2 4243.2079 -0.0069 0.010 5: 3 0 3 3 2 0 2 3 4243.4579 0.0032 0.010 6: 3 0 3 5 2 0 2 4 4243.6168 -0.0051 0.010 7: 3 0 3 4 2 0 2 3 4243.7293 0.0041 0.010 8: 3 0 3 4 2 0 2 4 4244.1963 -0.0054 0.010 ! 9: 3 1 2 5 2 1 1 4 4343.6073 0.0098 0.010 10: 3 1 2 3 2 1 1 2 4343.6143 -0.0103 0.010 11: 3 1 2 4 2 1 1 3 4343.7264 0.0009 0.010 ! 12: 3 2 1 4 2 1 1 4 4849.7609 0.0111 0.010 13: 3 2 1 3 2 1 1 2 4849.8791 -0.0019 0.010 14: 3 2 1 2 2 1 1 1 4849.8903 -0.0062 0.010 15: 3 2 1 4 2 1 1 3 4849.9166 0.0014 0.010 16: 3 2 1 5 2 1 1 4 4849.9333 0.0029 0.010 17: 3 2 1 3 2 1 1 3 4850.0103 0.0108 0.010 18: 3 2 1 2 2 1 1 2 4850.0666 0.0046 0.010 ! 19: 3 2 2 4 2 1 2 3 4953.5000 0.0079 0.010 ! 20: 3 3 0 5 2 2 0 4 5281.1955 -0.0009 0.010 ! 21: 3 3 1 3 2 2 1 2 5288.7599 0.0033 0.010 22: 3 3 1 4 2 2 1 3 5288.7940 -0.0044 0.010 23: 3 3 1 2 2 2 1 1 5288.8817 0.0040 0.010 24: 3 3 1 5 2 2 1 4 5288.9211 0.0009 0.010 ! 25: 4 1 4 6 3 1 3 5 5590.3035 -0.0016 0.010 26: 4 1 4 3 3 1 3 2 5590.3585 -0.0024 0.010 27: 4 1 4 5 3 1 3 4 5590.3762 0.0027 0.010 28: 4 1 4 4 3 1 3 3 5590.4335 0.0044 0.010 29: 4 1 4 5 3 1 3 5 5591.0585 -0.0011 0.010 ! 30: 4 0 4 3 3 0 3 3 5627.6212 -0.0051 0.010 31: 4 0 4 4 3 0 3 4 5628.0360 -0.0028 0.010 32: 4 0 4 6 3 0 3 5 5628.1670 -0.0081 0.010 33: 4 0 4 3 3 0 3 2 5628.2085 0.0021 0.010 34: 4 0 4 5 3 0 3 4 5628.2713 -0.0069 0.010 35: 4 0 4 4 3 0 3 3 5628.3175 0.0082 0.010 36: 4 0 4 5 3 0 3 5 5628.8518 -0.0062 0.010 ! 37: 4 2 3 3 3 2 2 2 5695.4074 -0.0010 0.010 38: 4 2 3 6 3 2 2 5 5695.4817 0.0107 0.010 39: 4 2 3 4 3 2 2 3 5695.5828 -0.0037 0.010 40: 4 2 3 5 3 2 2 4 5695.6512 0.0022 0.010 ! 41: 4 3 1 6 3 3 0 5 5722.8944 0.0011 0.010 ! 42: 4 2 2 6 3 2 1 5 5769.5168 -0.0065 0.010 43: 4 2 2 5 3 2 1 4 5769.6038 0.0050 0.010 ! 44: 4 1 3 3 3 1 2 2 5778.8222 0.0020 0.010 45: 4 1 3 6 3 1 2 5 5778.8513 -0.0041 0.010 46: 4 1 3 4 3 1 2 3 5778.9118 0.0035 0.010 47: 4 1 3 5 3 1 2 4 5778.9517 0.0081 0.010 ! 48: 4 2 2 5 3 1 2 4 6275.7877 -0.0007 0.010 49: 4 2 2 4 3 1 2 3 6275.8020 -0.0057 0.010 50: 4 2 2 6 3 1 2 5 6275.8554 -0.0008 0.010 51: 4 2 2 3 3 1 2 2 6275.8752 -0.0004 0.010 ! 52: 4 2 3 5 3 1 3 4 6450.2178 -0.0056 0.010 53: 4 2 3 4 3 1 3 3 6450.4819 0.0007 0.010 ! 54: 4 3 1 5 3 2 1 4 6694.2652 -0.0094 0.010 55: 4 3 1 6 3 2 1 5 6694.3152 0.0051 0.010 ! 56: 4 3 2 5 3 2 2 4 6729.1347 -0.0048 0.010 57: 4 3 2 4 3 2 2 3 6729.2065 0.0004 0.010 58: 4 3 2 6 3 2 2 5 6729.3282 -0.0011 0.010 59: 4 3 2 3 3 2 2 2 6729.4056 0.0096 0.010 ! 60: 5 1 5 4 4 1 4 4 6976.4219 -0.0053 0.010 61: 5 1 5 5 4 1 4 5 6976.9790 0.0121 0.010 62: 5 1 5 7 4 1 4 6 6977.1395 -0.0044 0.010 63: 5 1 5 4 4 1 4 3 6977.1799 -0.0018 0.010 64: 5 1 5 6 4 1 4 5 6977.1966 0.0028 0.010 65: 5 1 5 5 4 1 4 4 6977.2299 -0.0015 0.010 66: 5 1 5 6 4 1 4 6 6977.9479 -0.0004 0.010 ! 67: 5 0 5 5 4 0 4 5 7002.5670 0.0010 0.010 68: 5 0 5 7 4 0 4 6 7002.6959 -0.0030 0.010 69: 5 0 5 6 4 0 4 5 7002.7790 -0.0030 0.010 70: 5 0 5 5 4 0 4 4 7002.8183 0.0128 0.010 ! 71: 5 2 4 4 4 2 3 4 7108.3926 -0.0190 0.010 72: 5 2 4 4 4 2 3 3 7108.5969 0.0072 0.010 73: 5 2 4 7 4 2 3 6 7108.6052 -0.0027 0.010 74: 5 2 4 5 4 2 3 4 7108.7026 0.0049 0.010 75: 5 2 4 6 4 2 3 5 7108.7177 0.0017 0.010 76: 5 2 4 6 4 2 3 6 7108.8768 -0.0172 0.010 ! 77: 4 4 0 4 3 3 0 3 7113.0677 -0.0021 0.010 78: 4 4 0 5 3 3 0 4 7113.1052 -0.0079 0.010 79: 4 4 0 6 3 3 0 5 7113.1655 0.0017 0.010 ! 80: 4 4 1 6 3 3 1 5 7114.0728 0.0091 0.010 ! 81: 5 3 3 4 4 3 2 3 7148.8001 0.0075 0.010 82: 5 3 3 7 4 3 2 6 7148.8554 0.0032 0.010 83: 5 3 3 5 4 3 2 4 7148.9636 0.0062 0.010 84: 5 3 3 6 4 3 2 5 7149.0154 -0.0014 0.010 ! 85: 5 3 2 4 4 3 1 3 7168.2227 0.0044 0.010 86: 5 3 2 7 4 3 1 6 7168.2663 -0.0021 0.010 87: 5 3 2 5 4 3 1 4 7168.3430 -0.0005 0.010 88: 5 3 2 6 4 3 1 5 7168.3974 0.0037 0.010 ! 89: 5 1 4 4 4 1 3 3 7200.6740 0.0072 0.010 90: 5 1 4 7 4 1 3 6 7200.6932 0.0047 0.010 91: 5 1 4 5 4 1 3 4 7200.7609 0.0049 0.010 92: 5 1 4 6 4 1 3 5 7200.7807 0.0029 0.010 ! 93: 5 2 3 4 4 2 2 3 7233.0328 -0.0047 0.010 94: 5 2 3 7 4 2 2 6 7233.0523 -0.0001 0.010 95: 5 2 3 5 4 2 2 4 7233.0711 0.0062 0.010 96: 5 2 3 6 4 2 2 5 7233.0857 0.0059 0.010 ! 97: 5 2 3 6 4 1 3 5 7729.9138 -0.0108 0.010 98: 5 2 3 5 4 1 3 4 7729.9651 0.0007 0.010 99: 5 2 3 7 4 1 3 6 7730.0490 -0.0042 0.010 ! 100: 5 1 4 7 4 0 4 6 7734.5089 -0.0088 0.010 101: 5 1 4 4 4 0 4 3 7734.7192 0.0013 0.010 ! 102: 5 2 4 6 4 1 4 5 7968.5616 -0.0043 0.010 103: 5 2 4 5 4 1 4 4 7968.7563 0.0065 0.010 104: 5 2 4 7 4 1 4 6 7969.0322 -0.0020 0.010 105: 5 2 4 4 4 1 4 3 7969.2172 -0.0010 0.010 ! 106: 5 3 3 7 4 2 3 6 8182.7053 -0.0053 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 914.2113(11) 1 20000 B /MHz 737.0900(11) 2 30000 C /MHz 688.50270(68) 3 200 DeltaJ /kHz 0.148(15) 4 1100 DeltaJK /kHz -0.417(68) 5 2000 DeltaK /kHz 0.503(82) 6 40100 deltaJ /kHz -0.030(11) 7 41000 deltaK /kHz 0.69(13) 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 2.394(25) 13 110040000 (Xb-Xc)/4 /MHz 0.7302(72) 14 110610000 chiab /MHz [ 0.] 15 110410000 chiac /MHz [ 2.8] 16 110210000 chibc /MHz [ 0.] 17 MICROWAVE AVG = 0.000011 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.005989 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.59891 0.59891 distinct frequency lines in fit: 106 distinct parameters of fit: 10 upper state lower state overall limits of quantum number 1: 3 5 2 4 2 5 limits of quantum number 2: 0 4 0 3 0 4 limits of quantum number 3: 0 5 0 4 0 5 limits of quantum number 4: 2 7 1 6 1 7 frequency range: 4198 8182 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 914.21130(68) 1 20000 B /MHz 737.09006(66) 2 30000 C /MHz 688.50270(43) 3 200 DeltaJ /kHz 0.1480(96) 4 1100 DeltaJK /kHz -0.417(43) 5 2000 DeltaK /kHz 0.503(52) 6 40100 deltaJ /kHz -0.0305(67) 7 41000 deltaK /kHz 0.693(79) 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 2.395(15) 13 110040000 (Xb-Xc)/4 /MHz 0.7302(45) 14 110610000 chiab /MHz [ 0.] 15 110410000 chiac /MHz [ 2.8] 16 110210000 chibc /MHz [ 0.] 17 ------------------------------------------------------------------------------------------ Worst fitted parameters, with greater than 20% uncertainty: % 40100 deltaJ /kHz -0.0305(67) 7 21.9 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A B C -DeltaJ -DeltaJK -DeltaK -deltaJ -deltaK A 1.0000 B -0.2175 1.0000 C 0.1388 -0.1870 1.0000 -DeltaJ 0.1177 -0.6334 -0.3836 1.0000 -DeltaJK -0.2772 -0.0051 0.1299 -0.5691 1.0000 -DeltaK -0.4022 0.2896 -0.1336 0.2394 -0.6883 1.0000 -deltaJ 0.2366 -0.7524 0.6029 0.1367 0.1356 -0.2897 1.0000 -deltaK -0.0791 0.0742 -0.0450 0.4353 -0.6119 0.4852 -0.3835 1.0000 1.5*Xaa -0.0199 0.0384 -0.0430 0.0091 -0.0183 0.0317 -0.0343 0.0034 (Xb-Xc)/4 0.0624 -0.0531 0.0544 -0.0206 0.0532 -0.0946 0.0139 0.0131 1.5*Xaa (Xb-Xc)/ 1.5*Xaa 1.0000 (Xb-Xc)/4 -0.5278 1.0000 Mean value of |C.ij|, i.ne.j = 0.2172 Mean value of C.ij, i.ne.j = -0.0704 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 71: -1.9 76: -1.7 70: 1.3 3: -1.3 61: 1.2 12: 1.1 17: 1.1 97: -1.1 38: 1.1 10: -1.0 9: 1.0 59: 1.0 54: -0.9 80: 0.9 100: -0.9 35: 0.8 47: 0.8 32: -0.8 19: 0.8 78: -0.8 81: 0.8 72: 0.7 89: 0.7 34: -0.7 4: -0.7 42: -0.6 103: 0.6 95: 0.6 36: -0.6 83: 0.6 14: -0.6 96: 0.6 49: -0.6 52: -0.6 8: -0.5 106: -0.5 60: -0.5 55: 0.5 30: -0.5 6: -0.5 43: 0.5 74: 0.5 91: 0.5 56: -0.5 90: 0.5 93: -0.5 18: 0.5 22: -0.4 62: -0.4 28: 0.4 71: 5 2 4 4 4 2 3 4 7108.3926 -0.0190 0.010 76: 5 2 4 6 4 2 3 6 7108.8768 -0.0172 0.010 70: 5 0 5 5 4 0 4 4 7002.8183 0.0128 0.010 3: 3 1 3 3 2 1 2 2 4198.9877 -0.0128 0.010 61: 5 1 5 5 4 1 4 5 6976.9790 0.0121 0.010 12: 3 2 1 4 2 1 1 4 4849.7609 0.0111 0.010 17: 3 2 1 3 2 1 1 3 4850.0103 0.0108 0.010 97: 5 2 3 6 4 1 3 5 7729.9138 -0.0108 0.010 38: 4 2 3 6 3 2 2 5 5695.4817 0.0107 0.010 10: 3 1 2 3 2 1 1 2 4343.6143 -0.0103 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM