H35Cl...14N 14N, I,I1,F coupling Wed Jun 01 07:59:58 2011 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 1 2 1 2 0 2 1 2 3480.8272 -0.0033 0.002 2: 1 2 2 4 0 2 2 4 3481.2189 -0.0018 0.002 3: 1 2 1 3 0 2 1 3 3481.8143 -0.0026 0.002 4: 1 2 1 1 0 2 1 1 3482.5576 -0.0013 0.002 -0.0037 0.50 5: 1 2 1 1 0 2 1 2 3482.5576 -0.0060 0.002 -0.0037 0.50 6: 1 3 2 3 0 2 2 2 3492.3857 0.0011 0.002 7: 1 3 2 4 0 2 2 3 3493.0222 0.0031 0.002 8: 1 3 1 2 0 2 1 1 3493.0486 -0.0025 0.002 9: 1 3 1 4 0 2 1 3 3493.4804 0.0003 0.002 10: 1 3 2 5 0 2 2 4 3494.1624 0.0024 0.002 11: 1 3 0 3 0 2 0 2 3494.4110 -0.0006 0.002 12: 1 3 1 3 0 2 1 2 3494.4635 -0.0004 0.002 13: 1 3 2 1 0 2 2 1 3494.6012 -0.0011 0.002 14: 1 1 1 1 0 2 1 1 3503.3633 0.0042 0.002 0.0019 0.50 15: 1 1 1 1 0 2 1 2 3503.3633 -0.0004 0.002 0.0019 0.50 16: 1 1 1 2 0 2 1 3 3503.4810 -0.0014 0.002 17: 1 1 2 3 0 2 2 4 3503.6844 -0.0006 0.002 ! 18: 2 2 1 1 1 1 1 1 6970.2285 -0.0030 0.002 19: 2 2 1 2 1 1 1 2 6970.2947 -0.0036 0.002 20: 2 3 1 3 1 3 1 3 6970.9211 0.0116 0.002 -0.0007 0.50 21: 2 3 0 3 1 3 0 3 6970.9211 -0.0130 0.002 -0.0007 0.50 22: 2 3 2 1 1 3 2 1 6971.0067 0.0004 0.002 23: 2 3 2 5 1 3 2 5 6971.1017 0.0043 0.002 24: 2 3 2 1 1 3 2 2 6971.1602 0.0020 0.002 25: 2 3 2 4 1 3 2 4 6971.5206 0.0013 0.002 26: 2 3 2 3 1 3 2 3 6971.8643 0.0001 0.002 27: 2 3 2 5 1 3 2 4 6972.2378 0.0031 0.002 28: 2 4 1 3 1 1 1 2 6973.0746 0.0012 0.002 29: 2 4 2 3 1 1 2 2 6974.0906 0.0008 0.002 30: 2 4 0 4 1 1 2 3 6974.5848 0.0028 0.002 31: 2 4 2 2 1 1 0 1 6974.8302 0.0016 0.002 32: 2 2 2 2 1 3 2 1 6978.8723 -0.0004 0.002 33: 2 2 2 2 1 3 0 3 6979.0612 -0.0021 0.002 34: 2 2 2 1 1 3 2 2 6979.1815 -0.0005 0.002 35: 2 2 2 4 1 3 0 3 6979.2894 -0.0057 0.002 36: 2 4 2 4 1 3 0 3 6980.9883 0.0015 0.002 37: 2 2 2 3 1 3 2 3 6981.4196 -0.0006 0.002 38: 2 3 2 3 1 2 2 2 6981.7950 0.0019 0.002 39: 2 1 2 2 1 1 2 3 6982.2441 -0.0003 0.002 40: 2 1 1 2 1 1 1 2 6982.2723 -0.0052 0.002 41: 2 3 1 4 1 2 1 3 6983.1306 0.0001 0.002 42: 2 4 2 4 1 3 2 3 6983.0093 0.0020 0.002 43: 2 4 2 3 1 3 2 2 6983.0850 0.0013 0.002 44: 2 3 0 3 1 2 2 3 6982.9380 -0.0003 0.002 45: 2 4 2 5 1 3 2 4 6983.2847 0.0029 0.002 46: 2 4 1 3 1 3 1 2 6983.5024 -0.0002 0.002 47: 2 4 0 4 1 3 0 3 6983.8573 -0.0004 0.002 48: 2 3 2 2 1 2 0 2 6984.4566 0.0011 0.002 49: 2 3 1 3 1 2 1 2 6984.5418 -0.0010 0.002 50: 2 3 0 3 1 2 0 2 6984.8460 0.0004 0.002 51: 2 4 2 3 1 3 2 3 6985.1435 0.0006 0.002 52: 2 4 0 4 1 3 2 4 6985.2437 -0.0006 0.002 53: 2 3 2 1 1 2 2 1 6985.2799 0.0000 0.002 54: 2 2 2 2 1 2 2 3 6991.0677 0.0001 0.005 55: 2 2 2 1 1 2 2 2 6991.1660 -0.0041 0.005 56: 2 2 1 2 1 2 1 1 6991.2187 -0.0010 0.002 57: 2 2 2 4 1 2 2 3 6991.3014 0.0020 0.002 58: 2 2 0 2 1 2 2 3 6991.5825 -0.0006 0.002 59: 2 2 1 3 1 2 1 3 6991.8387 -0.0013 0.002 60: 2 2 1 2 1 2 1 3 6991.9630 -0.0009 0.002 61: 2 2 2 4 1 2 2 4 6992.4862 0.0026 0.002 62: 2 2 2 3 1 2 2 4 6992.5892 0.0010 0.002 63: 2 2 1 1 1 2 1 2 6992.7654 0.0005 0.002 64: 2 2 1 3 1 2 1 2 6992.8268 -0.0021 0.002 65: 2 2 1 2 1 2 1 2 6992.9514 -0.0014 0.002 66: 2 2 2 2 1 2 0 2 6992.9749 0.0001 0.002 67: 2 2 0 2 1 2 0 2 6993.4911 0.0007 0.002 ! 68: 3 4 2 2 2 4 2 2 10461.0380 -0.0001 0.002 69: 3 4 0 4 2 4 0 4 10461.0887 0.0034 0.002 70: 3 4 2 6 2 4 2 6 10461.4273 0.0015 0.002 71: 3 4 1 3 2 4 1 3 10461.5532 -0.0019 0.002 72: 3 4 2 5 2 4 2 5 10461.6162 -0.0004 0.002 73: 3 4 1 5 2 4 1 5 10461.6639 -0.0024 0.002 74: 3 4 2 4 2 4 2 4 10461.8660 -0.0008 0.002 75: 3 4 2 2 2 4 2 3 10462.1340 -0.0004 0.002 76: 3 2 2 3 2 1 2 3 10469.7980 -0.0002 0.002 77: 3 3 2 3 2 2 2 3 10469.8370 0.0019 0.002 78: 3 2 1 3 2 1 1 2 10470.4805 -0.0023 0.002 79: 3 3 1 4 2 2 1 3 10470.5596 -0.0025 0.002 80: 3 3 2 4 2 2 2 3 10470.1005 0.0016 0.002 81: 3 2 2 4 2 1 2 3 10471.0197 0.0030 0.002 82: 3 3 2 5 2 2 2 4 10471.0900 0.0030 0.002 83: 3 2 1 2 2 1 1 2 10471.4130 -0.0034 0.005 84: 3 3 0 3 2 2 2 2 10471.5050 0.0024 0.002 85: 3 5 1 4 2 4 1 4 10472.0514 -0.0041 0.002 86: 3 5 2 6 2 4 2 6 10472.1612 0.0011 0.002 87: 3 5 2 5 2 4 2 5 10472.5391 0.0002 0.002 88: 3 2 1 3 2 2 1 3 10482.5837 -0.0022 0.002 89: 3 4 2 5 2 3 2 5 10472.6653 0.0015 0.002 90: 3 4 1 5 2 3 1 4 10473.5190 -0.0014 0.005 91: 3 5 1 4 2 4 1 3 10473.5640 -0.0031 0.005 92: 3 5 1 6 2 4 1 5 10473.5930 -0.0037 0.005 93: 3 5 1 5 2 4 1 4 10473.7230 -0.0027 0.005 94: 3 5 2 7 2 4 2 6 10473.7617 0.0034 0.002 95: 3 4 2 6 2 3 2 5 10473.9433 0.0024 0.002 96: 3 4 2 2 2 3 2 1 10474.0601 0.0001 0.002 97: 3 5 2 3 2 4 2 3 10474.6767 0.0009 0.002 98: 3 4 2 2 2 3 2 2 10474.7124 -0.0004 0.002 99: 3 5 1 5 2 4 1 5 10474.9901 -0.0016 0.002 100: 3 5 0 5 2 4 2 5 10475.5831 0.0000 0.002 101: 3 5 2 4 2 4 2 4 10475.5280 0.0001 0.002 102: 3 2 2 2 2 2 0 2 10481.4590 0.0006 0.005 103: 3 2 2 3 2 2 0 2 10481.6030 -0.0016 0.005 104: 3 2 2 2 2 2 2 3 10481.6390 0.0015 0.005 105: 3 2 1 1 2 2 1 2 10481.7160 0.0013 0.005 106: 3 2 2 3 2 2 2 3 10481.7850 0.0011 0.005 107: 3 2 1 3 2 2 1 3 10482.5830 -0.0029 0.005 108: 3 2 2 4 2 2 2 4 10483.1090 0.0022 0.002 109: 3 2 1 2 2 2 1 2 10483.3918 -0.0038 0.002 110: 3 2 2 1 2 2 0 2 10483.7180 -0.0029 0.005 111: 3 2 0 2 2 2 2 3 10483.7470 -0.0045 0.005 ! 112: 4 3 2 3 3 2 2 2 13961.5087 -0.0006 0.002 113: 4 4 2 4 3 3 2 3 13961.6276 -0.0008 0.002 114: 4 4 2 6 3 3 2 5 13962.3371 0.0009 0.002 0.0008 0.50 115: 4 3 2 5 3 2 2 4 13962.3371 0.0007 0.002 0.0008 0.50 116: 4 4 0 4 3 3 0 3 13962.3835 -0.0028 0.002 117: 4 5 2 5 3 4 2 4 13963.2319 -0.0005 0.002 118: 4 6 2 5 3 5 2 4 13963.3871 0.0006 0.002 119: 4 6 2 8 3 5 2 7 13963.6049 0.0019 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT: 20000 B /MHz 1745.662380(91) 1 -30000 C /MHz 1745.662380(91) = 1.00000 * 1 200 DJ /kHz 8.3226(48) 2 110010000 Cl:X_a*3/2 /MHz -72.2636(21) 3 220010000 N1:X_a*3/2 /MHz -6.659(21) 4 330010000 N2:X_a*3/2 /MHz -6.927(21) 5 MICROWAVE AVG = -0.000228 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.002112 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.95702 0.95702 distinct frequency lines in fit: 115 distinct parameters of fit: 5 for standard parameter errors previous errors are multiplied by: 0.978529 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: 20000 B /MHz 1745.662380(89) 1 -30000 C /MHz 1745.662380(89) = 1.00000 * 1 200 DJ /kHz 8.3226(46) 2 110010000 Cl:X_a*3/2 /MHz -72.2636(20) 3 220010000 N1:X_a*3/2 /MHz -6.659(21) 4 330010000 N2:X_a*3/2 /MHz -6.927(20) 5 CORRELATION COEFFICIENTS, C.ij: B -DJ Cl:X_a*3 N1:X_a*3 N2:X_a*3 B 1.0000 -DJ -0.8951 1.0000 Cl:X_a*3/2 -0.0504 -0.0092 1.0000 N1:X_a*3/2 0.0288 -0.0283 0.0453 1.0000 N2:X_a*3/2 -0.0098 0.0133 -0.0733 -0.9879 1.0000 Mean value of |C.ij|, i.ne.j = 0.2141 Mean value of C.ij, i.ne.j = -0.1967 Worst fitting lines (obs-calc/error): 35: -2.9 40: -2.6 23: 2.1 85: -2.1 109: -1.9 4: -1.8 19: -1.8 94: 1.7 69: 1.7 1: -1.6 27: 1.5 7: 1.5 18: -1.5 82: 1.5 81: 1.5 45: 1.4 30: 1.4 116: -1.4 3: -1.3 61: 1.3 79: -1.2 8: -1.2 73: -1.2 84: 1.2 95: 1.2 10: 1.2 78: -1.1 88: -1.1 108: 1.1 33: -1.0 64: -1.0 42: 1.0 57: 1.0 24: 1.0 119: 0.9 71: -0.9 38: 0.9 77: 0.9 14: 0.9 111: -0.9 2: -0.9 55: -0.8 99: -0.8 31: 0.8 80: 0.8 70: 0.8 89: 0.8 36: 0.8 92: -0.7 16: -0.7 35: 2 2 2 4 1 3 0 3 6979.2894 -0.0057 0.002 40: 2 1 1 2 1 1 1 2 6982.2723 -0.0052 0.002 23: 2 3 2 5 1 3 2 5 6971.1017 0.0043 0.002 85: 3 5 1 4 2 4 1 4 10472.0514 -0.0041 0.002 109: 3 2 1 2 2 2 1 2 10483.3918 -0.0038 0.002 4: 1 2 1 1 0 2 1 1 3482.5576 -0.0013 0.002 -0.0037 0.50 19: 2 2 1 2 1 1 1 2 6970.2947 -0.0036 0.002 94: 3 5 2 7 2 4 2 6 10473.7617 0.0034 0.002 69: 3 4 0 4 2 4 0 4 10461.0887 0.0034 0.002 1: 1 2 1 2 0 2 1 2 3480.8272 -0.0033 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM