Urea excited state v8 Fri Jul 15 10:33:37 2022 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! ! Vibrational state v8 ! 1: 19 1 19 18 0 18 211041.8428 -0.0331 0.050 2: 20 1 20 19 0 19 221865.3036 -0.0870 0.050 3: 22 1 22 21 0 21 243511.3161 -0.0315 0.050 4: 23 1 23 22 0 22 254333.7327 -0.0225 0.050 5: 24 1 24 23 0 23 265155.7138 -0.0455 0.050 6: 29 1 29 28 0 28 319259.1507 0.0267 0.050 7: 31 1 31 30 0 30 340896.9650 -0.0776 0.050 8: 32 1 32 31 0 31 351715.2948 0.0959 0.050 9: 33 1 33 32 0 32 362532.7605 -0.0361 0.050 10: 34 1 34 33 0 33 373349.7739 -0.0451 0.050 11: 35 1 35 34 0 34 384166.2560 0.0072 0.050 12: 36 1 36 35 0 35 394982.0637 -0.0050 0.050 13: 38 1 38 37 0 37 416611.8106 0.0000 0.050 14: 39 1 39 38 0 38 427425.8078 0.1093 0.050 15/ 40 1 40 39 0 39 438238.5468 -0.3610 0.050 16: 42 1 42 41 0 41 459863.2369 0.0138 0.050 17: 43 1 43 42 0 42 470674.3849 0.0901 0.050 18: 44 1 44 43 0 43 481484.6093 -0.0103 0.050 ! 19: 18 2 17 17 1 16 210915.7574 -0.0222 0.050 20: 19 2 18 18 1 17 221739.1614 -0.0310 0.050 21: 21 2 20 20 1 19 243384.9434 -0.0296 0.050 22: 22 2 21 21 1 20 254207.2595 -0.0442 0.050 23: 23 2 22 22 1 21 265029.1993 -0.0382 0.050 24: 27 2 26 26 1 25 308312.7123 0.0633 0.050 25: 28 2 27 27 1 26 319132.3843 0.0506 0.050 26/ 31 2 30 30 1 29 351588.5728 0.2656 0.050 27: 33 2 32 32 1 31 373222.8518 -0.0320 0.050 28: 34 2 33 33 1 32 384039.2944 -0.0047 0.050 29: 35 2 34 34 1 33 394855.1335 0.0240 0.050 30: 36 2 35 35 1 34 405670.2560 -0.0420 0.050 31: 37 2 36 36 1 35 416484.7455 -0.1021 0.050 32: 38 2 37 37 1 36 427298.7556 0.0144 0.050 33: 39 2 38 38 1 37 438111.9459 -0.0159 0.050 34/ 40 2 39 39 1 38 448924.7114 0.2189 0.050 ! ! resonance at J"=31,32 ! 35: 17 3 15 16 2 14 210789.4845 -0.0216 0.050 36: 19 3 17 18 2 16 232435.2530 -0.0140 0.050 37/ 22 3 20 21 2 19 264901.6645 0.2683 0.050 38: 26 3 24 25 2 23 308184.0150 0.0893 0.050 39: 28 3 26 27 2 25 329822.4083 -0.0098 0.050 40: 29 3 27 28 2 26 340640.8280 -0.0791 0.050 41: 30 3 28 29 2 27 351458.8539 -0.0133 0.050 42: 31 3 29 30 2 28 362276.3148 0.0336 0.050 43: 34 3 32 33 2 31 394725.0334 -0.0368 0.050 44: 35 3 33 34 2 32 405540.2192 0.0942 0.050 45: 36 3 34 35 2 33 416354.5010 -0.0455 0.050 46: 37 3 35 36 2 34 427168.2762 -0.0422 0.050 47: 38 3 36 37 2 35 437981.4889 0.0656 0.050 ! 48: 17 4 14 16 3 13 221487.8069 -0.0144 0.050 49: 18 4 15 17 3 14 232309.6196 -0.0140 0.050 50: 19 4 16 18 3 15 243131.2409 -0.0135 0.050 51: 20 4 17 19 3 16 253952.6181 -0.0060 0.050 52: 21 4 18 20 3 17 264773.6484 -0.0472 0.050 53: 27 4 24 26 3 23 329692.0669 0.0485 0.050 54: 28 4 25 27 3 24 340510.1749 0.0259 0.050 55: 29 4 26 28 3 25 351327.7630 -0.0044 0.050 56: 30 4 27 29 3 26 362144.8643 0.0103 0.050 57: 31 4 28 30 3 27 372961.3863 -0.0034 0.050 58: 32 4 29 31 3 28 383777.4502 0.0941 0.050 59/ 36 4 33 35 3 32 427035.0071 -0.1566 0.050 60: 37 4 34 36 3 33 437847.9154 -0.0973 0.050 61: 38 4 35 37 3 34 448660.1363 -0.0493 0.050 62: 39 4 36 38 3 35 459471.6005 -0.0647 0.050 63: 40 4 37 39 3 36 470282.4645 0.0301 0.050 64: 41 4 38 40 3 37 481092.6152 0.1391 0.050 65: 42 4 39 41 3 38 491902.4062 0.632 UNFITTD 491901.7733 ! 66: 15 5 11 14 4 10 210551.8233 -0.0206 0.050 67: 16 5 12 15 4 11 221370.3968 0.0017 0.050 68: 17 5 13 16 4 12 232189.7625 0.1249 0.050 69: 18 5 14 17 4 13 243009.2559 0.0249 0.050 70: 19 5 15 18 4 14 253828.9506 -0.0015 0.050 71: 20 5 16 19 4 15 264648.6381 -0.0095 0.050 72: 26 5 22 25 4 21 329561.6161 -0.0139 0.050 73: 27 5 23 26 4 22 340379.1259 -0.0010 0.050 74: 28 5 24 27 4 23 351196.0824 -0.0693 0.050 75: 29 5 25 28 4 24 362012.7228 0.0442 0.050 76: 30 5 26 29 4 25 372828.6629 -0.0203 0.050 77: 31 5 27 30 4 26 383644.1245 -0.0187 0.050 78: 32 5 28 31 4 27 394459.1837 0.1467 0.050 79/ 33 5 29 32 4 28 405273.6160 0.2721 0.050 80: 38 5 34 37 4 33 459335.3869 -0.0100 0.050 81: 39 5 35 38 4 34 470145.7622 -0.0194 0.050 82: 40 5 36 39 4 35 480955.3208 -0.1282 0.050 83: 41 5 37 40 4 36 491764.3109 -0.0709 0.050 ! 84: 14 6 9 13 5 8 210468.0477 -0.0655 0.050 85: 15 6 10 14 5 9 221274.6550 -0.0663 0.050 86: 16 6 11 15 5 10 232085.8657 0.0291 0.050 87: 17 6 12 16 5 11 242899.6138 0.0187 0.050 88: 18 6 13 17 5 12 253714.9462 -0.0021 0.050 89: 19 6 14 18 5 13 264531.2623 0.0047 0.050 90: 27 6 22 26 5 21 351065.6030 -0.0279 0.050 91: 28 6 23 27 5 22 361881.2231 -0.0076 0.050 92: 29 6 24 28 5 23 372696.4337 0.0581 0.050 93: 30 6 25 29 5 24 383510.9828 -0.0484 0.050 94: 32 6 27 31 5 26 405138.7597 0.0023 0.050 95: 33 6 28 32 5 27 415951.8021 0.0278 0.050 ! 96: 13 6 7 12 7 6 210477.9420 -0.1462 0.050 97: 13 7 7 12 6 6 210517.3506 0.0081 0.050 98: 14 6 8 13 7 7 221247.9471 -0.1117 0.050 99: 14 7 8 13 6 7 221252.3968 -0.0753 0.050 100: 15 6 9 14 7 8 232030.0529 0.1733 0.050 -0.0478 0.50 101: 15 7 9 14 6 8 232030.0529 -0.2688 0.050 -0.0478 0.50 102: 16 6 10 15 7 9 242824.0992 -0.0012 0.050 103: 17 6 11 16 7 10 253626.1822 -0.0072 0.050 104: 18 6 12 17 7 11 264433.1802 0.0828 0.050 105: 27 7 21 26 6 20 361752.2000 -0.520 UNFITTD 361752.7205 106: 28 7 22 27 6 21 372566.3542 -0.0908 0.050 107: 29 7 23 28 6 22 383379.8072 -0.0020 0.050 108: 30 7 24 29 6 23 394192.7038 -0.0554 0.050 109: 31 7 25 30 6 24 405005.3304 0.0816 0.050 110: 32 7 26 31 6 25 415817.1869 -0.0513 0.050 111: 33 7 27 32 6 26 426628.6439 -0.0484 0.050 112: 34 7 28 33 6 27 437439.5704 -0.0089 0.050 ! 113: 15 8 8 14 7 7 242864.4076 -0.0132 0.050 114: 16 8 9 15 7 8 253610.6874 0.0058 0.050 115: 17 7 10 16 8 9 264385.8661 0.0813 0.050 0.0094 0.50 116: 17 8 10 16 7 9 264385.8661 -0.0625 0.050 0.0094 0.50 117: 23 8 16 22 7 15 329198.5109 0.0901 0.050 118: 24 8 17 23 7 16 340008.7448 -0.0024 0.050 119: 25 8 18 24 7 17 350819.5122 -0.1088 0.050 120/ 29 8 22 28 7 21 394064.0177 -0.2211 0.050 121: 30 8 23 29 7 22 404874.9776 -0.0100 0.050 122: 31 8 24 30 7 23 415685.4160 0.0234 0.050 123: 32 8 25 31 7 24 426495.3625 -0.0279 0.050 124: 33 8 26 32 7 25 437304.8383 -0.0895 0.050 125: 34 8 27 33 7 26 448113.9126 -0.0460 0.050 126: 35 8 28 34 7 27 458922.4850 0.0427 0.050 127/ 38 8 31 37 7 30 491344.5601 0.2914 0.050 ! 128: 22 9 14 21 8 13 329110.9967 0.0583 0.050 129: 23 9 15 22 8 14 339912.6219 0.1293 0.050 130: 25 9 17 24 8 16 361521.9137 -0.0565 0.050 131/ 26 9 18 25 8 17 372328.4044 -0.1729 0.050 132: 33 9 25 32 8 24 447981.5491 0.0155 0.050 133: 34 9 26 33 8 25 458788.2202 -0.0653 0.050 134: 35 9 27 34 8 26 469594.5663 -0.0142 0.050 ! 135: 21 10 12 20 9 11 329077.9112 0.0702 0.050 136: 22 10 13 21 9 12 339858.0067 0.0937 0.050 137: 23 10 14 22 9 13 350646.0980 0.1483 0.050 138: 24 10 15 23 9 14 361439.5008 0.1449 0.050 139: 25 10 16 24 9 15 372236.5748 0.1250 0.050 140: 26 10 17 25 9 16 383036.0196 -0.0786 0.050 141: 32 10 23 31 9 22 447855.6895 -0.0720 0.050 142: 33 10 24 32 9 23 458659.7510 -0.1191 0.050 143: 34 10 25 33 9 24 469463.7073 -0.0670 0.050 144: 35 10 26 34 9 25 480267.4633 0.0862 0.050 145: 36 10 27 35 9 26 491070.6121 0.0147 0.050 -------------------------------------------------------------------------------------========= 2 Lines rejected from fit PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A_8 /MHz 11238.764(40) 1 20000 B /MHz 10328.766(39) 2 30000 C /MHz 5413.47951(89) 3 200 DelJ /kHz 9.8970(26) 4 1100 DelJK /kHz -17.1063(51) 5 2000 DelK /kHz 7.9284(33) 6 40100 delJ /kHz [ 0.] 7 41000 delK /kHz [ 0.] 8 300 HJ /Hz 0.01730(96) 9 1200 HJK /Hz -0.0172(11) 10 2100 HKJ /Hz [ 0.] 11 3000 HK /Hz [ 0.] 12 40200 hJ /Hz [ 0.] 13 41100 hJK /Hz [ 0.] 14 42000 hK /Hz [ 0.] 15 MICROWAVE AVG = -0.000765 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.087388 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.74777 1.74777 distinct frequency lines in fit: 141 distinct parameters of fit: 8 lines rejected from fit: 2 (ERRTST = 1.00E+01) upper state lower state overall limits of quantum number 1: 13 44 12 43 12 44 limits of quantum number 2: 1 10 0 9 0 10 limits of quantum number 3: 7 44 6 43 6 44 frequency range: 210468 491764 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A_8 /MHz 11238.764(72) 1 20000 B /MHz 10328.766(70) 2 30000 C /MHz 5413.4795(16) 3 200 DelJ /kHz 9.8971(47) 4 1100 DelJK /kHz -17.1063(92) 5 2000 DelK /kHz 7.9284(59) 6 40100 delJ /kHz [ 0.] 7 41000 delK /kHz [ 0.] 8 300 HJ /Hz 0.0173(17) 9 1200 HJK /Hz -0.0172(19) 10 2100 HKJ /Hz [ 0.] 11 3000 HK /Hz [ 0.] 12 40200 hJ /Hz [ 0.] 13 41100 hJK /Hz [ 0.] 14 42000 hK /Hz [ 0.] 15 CORRELATION COEFFICIENTS, C.ij: A_8 B C -DelJ -DelJK -DelK HJ HJK A_8 1.0000 B -0.9950 1.0000 C 0.4334 -0.4863 1.0000 -DelJ 0.4126 -0.4814 0.4481 1.0000 -DelJK -0.0841 0.1385 -0.4143 -0.8295 1.0000 -DelK -0.3084 0.2924 0.0550 0.3789 -0.8166 1.0000 HJ -0.5102 0.5537 -0.1833 -0.5192 -0.0305 0.5546 1.0000 HJK 0.5378 -0.5872 0.3365 0.5462 -0.0172 -0.5413 -0.9831 1.0000 Mean value of |C.ij|, i.ne.j = 0.4455 Mean value of C.ij, i.ne.j = -0.1107 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 15: -7.2 127: 5.8 79: 5.4 37: 5.4 26: 5.3 120: -4.4 34: 4.4 131: -3.5 59: -3.1 137: 3.0 78: 2.9 96: -2.9 138: 2.9 64: 2.8 129: 2.6 82: -2.6 139: 2.5 68: 2.5 142: -2.4 98: -2.2 14: 2.2 119: -2.2 31: -2.0 60: -1.9 8: 1.9 44: 1.9 58: 1.9 136: 1.9 106: -1.8 117: 1.8 17: 1.8 124: -1.8 38: 1.8 2: -1.7 144: 1.7 104: 1.7 109: 1.6 40: -1.6 140: -1.6 7: -1.6 99: -1.5 141: -1.4 83: -1.4 135: 1.4 74: -1.4 143: -1.3 85: -1.3 47: 1.3 84: -1.3 133: -1.3 15/ 40 1 40 39 0 39 438238.5468 -0.3610 0.050 127/ 38 8 31 37 7 30 491344.5601 0.2914 0.050 79/ 33 5 29 32 4 28 405273.6160 0.2721 0.050 37/ 22 3 20 21 2 19 264901.6645 0.2683 0.050 26/ 31 2 30 30 1 29 351588.5728 0.2656 0.050 120/ 29 8 22 28 7 21 394064.0177 -0.2211 0.050 34/ 40 2 39 39 1 38 448924.7114 0.2189 0.050 131/ 26 9 18 25 8 17 372328.4044 -0.1729 0.050 59/ 36 4 33 35 3 32 427035.0071 -0.1566 0.050 137: 23 10 14 22 9 13 350646.0980 0.1483 0.050 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM