(H2O)4...H35Cl covalent Fri Aug 23 23:17:01 2024 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 3 1 2 5 3 0 3 5 2146.3055 0.0051 0.010 2: 3 1 2 3 3 0 3 3 2146.7454 0.0088 0.010 3: 3 1 2 4 3 0 3 4 2147.1479 0.0096 0.010 ! 4: 1 1 1 1 0 0 0 2 3408.4635 -0.0005 0.010 5: 1 1 1 3 0 0 0 2 3409.8109 -0.0028 0.010 6: 1 1 1 2 0 0 0 2 3411.2572 -0.0064 0.010 ! 7: 2 1 2 3 1 1 1 2 3567.7067 0.0004 0.010 8: 2 1 2 2 1 1 1 2 3568.8965 0.0019 0.010 9: 2 1 2 4 1 1 1 3 3570.7925 0.0061 0.010 10: 2 1 2 2 1 1 1 1 3571.6930 -0.0012 0.010 11: 2 1 2 1 1 1 1 1 3573.2539 -0.0031 0.010 ! 12: 2 0 2 2 1 0 1 1 3712.8837 -0.0030 0.010 13: 2 0 2 3 1 0 1 3 3713.0843 -0.0021 0.010 14: 2 0 2 1 1 0 1 1 3716.0159 0.0016 0.010 15: 2 0 2 4 1 0 1 3 3716.2075 0.0024 0.010 16: 2 0 2 3 1 0 1 2 3716.2675 0.0092 0.010 17: 2 0 2 2 1 0 1 2 3718.5317 0.0078 0.010 ! 18: 2 1 1 3 1 1 0 2 3882.3012 -0.0030 0.010 19: 2 1 1 2 1 1 0 2 3883.3771 0.0005 0.010 20: 2 1 1 3 1 1 0 3 3884.0154 -0.0064 0.010 21: 2 1 1 4 1 1 0 3 3885.5216 0.0010 0.010 22: 2 1 1 2 1 1 0 1 3886.2157 -0.0003 0.010 23: 2 1 1 1 1 1 0 1 3887.7991 0.0056 0.010 ! 24: 3 0 3 4 2 1 2 3 4144.2293 -0.0023 0.010 25: 3 0 3 5 2 1 2 4 4145.7264 0.0103 0.010 ! 26: 3 2 1 5 3 1 2 5 4466.8115 0.0022 0.010 ! 27: 2 1 2 4 1 0 1 3 5116.2649 -0.0025 0.010 28: 2 1 2 3 1 0 1 2 5117.8172 0.0081 0.010 ! 29: 3 1 3 4 2 1 2 4 5346.0218 0.0058 0.010 30: 3 1 3 3 2 1 2 2 5347.5533 0.0019 0.010 31: 3 1 3 4 2 1 2 3 5347.6454 -0.0007 0.010 32: 3 1 3 5 2 1 2 4 5348.3351 0.0023 0.010 33: 3 1 3 3 2 1 2 3 5348.7417 0.0020 0.010 34: 3 1 3 2 2 1 2 2 5350.0509 0.0016 0.010 ! 35: 3 0 3 4 2 0 2 4 5542.6646 0.0007 0.010 36: 3 0 3 3 2 0 2 2 5544.9871 0.0073 0.010 37: 3 0 3 4 2 0 2 3 5545.7837 0.0012 0.010 0.0033 0.50 38: 3 0 3 5 2 0 2 4 5545.7837 0.0053 0.010 0.0033 0.50 39: 3 0 3 3 2 0 2 3 5547.2415 -0.0038 0.010 40: 3 0 3 2 2 0 2 2 5548.1118 -0.0017 0.010 ! 41: 2 1 1 4 1 0 1 3 5588.3645 -0.0065 0.010 ! 42: 3 2 2 4 2 2 1 3 5588.8900 0.0026 0.010 43: 3 2 2 3 2 2 1 2 5591.1912 -0.0059 0.010 44: 3 2 2 2 2 2 1 1 5594.2397 0.0010 0.010 ! 45: 3 2 1 4 2 2 0 3 5634.1160 0.0001 0.010 46: 3 2 1 3 2 2 0 2 5636.4016 -0.0077 0.010 47: 3 2 1 5 2 2 0 4 5637.2840 -0.0014 0.010 48: 3 2 1 2 2 2 0 1 5639.4763 -0.0075 0.010 ! 49: 3 1 2 4 2 1 1 4 5817.6333 -0.0027 0.010 50: 3 1 2 3 2 1 1 2 5819.1235 -0.0001 0.010 51: 3 1 2 4 2 1 1 3 5819.1349 0.0001 0.010 52: 3 1 2 2 2 1 1 1 5819.8995 -0.0018 0.010 53: 3 1 2 5 2 1 1 4 5819.9144 0.0016 0.010 54: 3 1 2 3 2 1 1 3 5820.1924 -0.0036 0.010 55: 3 1 2 2 2 1 1 2 5821.4779 -0.0008 0.010 ! 56: 4 0 4 4 3 1 3 3 6140.2799 -0.0011 0.010 57: 4 0 4 5 3 1 3 4 6140.2858 -0.0040 0.010 58: 4 0 4 3 3 1 3 2 6140.9228 0.0021 0.010 59: 4 0 4 6 3 1 3 5 6141.0681 0.0009 0.010 ! 60: 3 1 3 2 2 0 2 1 6747.4016 0.0064 0.010 61: 3 1 3 3 2 0 2 2 6748.0195 -0.0053 0.010 62: 3 1 3 5 2 0 2 4 6748.3971 0.0019 0.010 63: 3 1 3 4 2 0 2 3 6749.1863 -0.0105 0.010 64: 3 1 3 3 2 0 2 3 6750.2972 0.0068 0.010 ! 65: 4 1 4 5 3 1 3 5 7115.7406 0.0025 0.010 66: 4 1 4 4 3 1 3 3 7117.9055 -0.0003 0.010 67: 4 1 4 5 3 1 3 4 7118.0549 0.0000 0.010 68: 4 1 4 3 3 1 3 2 7118.1446 0.0052 0.010 69: 4 1 4 6 3 1 3 5 7118.4314 0.0016 0.010 70: 4 1 4 4 3 1 3 4 7119.0015 0.0021 0.010 71: 4 1 4 3 3 1 3 3 7120.6403 0.0030 0.010 ! 72: 4 0 4 5 3 0 3 5 7340.5864 -0.0033 0.010 73: 4 0 4 4 3 0 3 3 7343.3228 -0.0033 0.010 74: 4 0 4 3 3 0 3 2 7343.3288 -0.0010 0.010 75: 4 0 4 6 3 0 3 5 7343.6785 -0.0054 0.010 76: 4 0 4 5 3 0 3 4 7343.7131 0.0088 0.010 77: 4 0 4 4 3 0 3 4 7344.7811 -0.0079 0.010 78: 4 0 4 3 3 0 3 3 7346.4544 -0.0092 0.010 ! 79: 4 2 3 5 3 2 2 4 7444.8453 -0.0006 0.010 80: 4 2 3 4 3 2 2 3 7445.3078 -0.0009 0.010 81: 4 2 3 6 3 2 2 5 7446.1297 0.0023 0.010 82: 4 2 3 3 3 2 2 2 7446.5253 0.0006 0.010 ! 83: 4 2 2 5 3 2 1 4 7555.4428 -0.0026 0.010 84: 4 2 2 4 3 2 1 3 7555.9238 0.0016 0.010 85: 4 2 2 6 3 2 1 5 7556.7494 0.0006 0.010 86: 4 2 2 3 3 2 1 2 7557.1327 0.0015 0.010 ! 87: 3 1 2 5 2 0 2 4 7692.0753 -0.0034 0.010 88: 3 1 2 4 2 0 2 3 7692.9123 -0.0083 0.010 ! 89: 4 1 3 5 3 1 2 5 7742.1786 0.0039 0.010 90: 4 1 3 4 3 1 2 3 7744.2982 0.0002 0.010 91: 4 1 3 5 3 1 2 4 7744.4520 0.0007 0.010 92: 4 1 3 3 3 1 2 2 7744.5887 0.0001 0.010 93: 4 1 3 6 3 1 2 5 7744.7775 0.0023 0.010 94: 4 1 3 4 3 1 2 4 7745.3617 0.0024 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 2556.9470(23) 1 20000 B /MHz 1010.54333(96) 2 30000 C /MHz 853.1673(10) 3 200 DeltaJ /kHz 2.418(24) 4 1100 DeltaJK /kHz -10.20(12) 5 2000 DeltaK /kHz [ 0.] 6 40100 deltaJ /kHz 0.105(20) 7 41000 deltaK /kHz [ 0.] 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 -18.851(14) 13 110040000 (Xb-Xc)/4 /MHz -0.0883(49) 14 110610000 chiab /MHz 26.8(13) 15 110410000 chiac /MHz 27.7(13) 16 110210000 chibc /MHz -19.68(35) 17 MICROWAVE AVG = 0.000256 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.004435 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.44345 0.44345 distinct frequency lines in fit: 93 distinct parameters of fit: 11 upper state lower state overall limits of quantum number 1: 1 4 0 3 0 4 limits of quantum number 2: 0 2 0 2 0 2 limits of quantum number 3: 1 4 0 3 0 4 limits of quantum number 4: 1 6 1 5 1 6 frequency range: 2146 7745 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 2556.9471(11) 1 20000 B /MHz 1010.54333(45) 2 30000 C /MHz 853.16731(49) 3 200 DeltaJ /kHz 2.419(11) 4 1100 DeltaJK /kHz -10.207(56) 5 2000 DeltaK /kHz [ 0.] 6 40100 deltaJ /kHz 0.1054(94) 7 41000 deltaK /kHz [ 0.] 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 -18.8511(66) 13 110040000 (Xb-Xc)/4 /MHz -0.0883(23) 14 110610000 chiab /MHz 26.85(60) 15 110410000 chiac /MHz 27.72(62) 16 110210000 chibc /MHz -19.68(17) 17 CORRELATION COEFFICIENTS, C.ij: A B C -DeltaJ -DeltaJK -deltaJ 1.5*Xaa (Xb-Xc)/ A 1.0000 B 0.2184 1.0000 C -0.0387 -0.2375 1.0000 -DeltaJ 0.0000 -0.5590 -0.5870 1.0000 -DeltaJK -0.5126 -0.0156 -0.0653 -0.1942 1.0000 -deltaJ -0.0577 -0.6895 0.7191 0.0128 -0.1497 1.0000 1.5*Xaa 0.0028 0.0529 0.0754 -0.1125 0.0588 -0.0030 1.0000 (Xb-Xc)/4 0.0415 0.0466 -0.0657 0.0330 -0.0029 -0.0437 0.0010 1.0000 chiab -0.1485 0.0235 -0.2790 0.1970 0.0580 -0.1765 -0.0849 0.0507 chiac 0.0797 -0.0630 -0.0310 0.0970 -0.1043 0.0228 -0.0009 -0.0128 chibc -0.0585 -0.1278 0.1583 -0.0239 -0.0186 0.1329 0.0246 0.0307 chiab chiac chibc chiab 1.0000 chiac -0.8056 1.0000 chibc -0.6271 0.5881 1.0000 Mean value of |C.ij|, i.ne.j = 0.1568 Mean value of C.ij, i.ne.j = -0.0577 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 63: -1.1 25: 1.0 3: 1.0 78: -0.9 16: 0.9 2: 0.9 76: 0.9 88: -0.8 28: 0.8 77: -0.8 17: 0.8 46: -0.8 48: -0.8 36: 0.7 64: 0.7 41: -0.6 20: -0.6 60: 0.6 6: -0.6 9: 0.6 43: -0.6 29: 0.6 23: 0.6 75: -0.5 61: -0.5 68: 0.5 1: 0.5 57: -0.4 89: 0.4 39: -0.4 54: -0.4 87: -0.3 72: -0.3 37: 0.3 73: -0.3 11: -0.3 12: -0.3 18: -0.3 71: 0.3 5: -0.3 49: -0.3 83: -0.3 42: 0.3 27: -0.2 65: 0.2 94: 0.2 15: 0.2 93: 0.2 24: -0.2 81: 0.2 63: 3 1 3 4 2 0 2 3 6749.1863 -0.0105 0.010 25: 3 0 3 5 2 1 2 4 4145.7264 0.0103 0.010 3: 3 1 2 4 3 0 3 4 2147.1479 0.0096 0.010 78: 4 0 4 3 3 0 3 3 7346.4544 -0.0092 0.010 16: 2 0 2 3 1 0 1 2 3716.2675 0.0092 0.010 2: 3 1 2 3 3 0 3 3 2146.7454 0.0088 0.010 76: 4 0 4 5 3 0 3 4 7343.7131 0.0088 0.010 88: 3 1 2 4 2 0 2 3 7692.9123 -0.0083 0.010 28: 2 1 2 3 1 0 1 2 5117.8172 0.0081 0.010 77: 4 0 4 4 3 0 3 4 7344.7811 -0.0079 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM