Urea excited state v7 Fri Jul 15 10:28:07 2022 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! ! Vibrational state v7 (originally assigned as vib4) ! 1: 19 1 19 18 0 18 211113.8364 -0.0796 0.050 2: 20 1 20 19 0 19 221941.4766 -0.0972 0.050 3: 21 1 21 20 0 20 232768.7882 -0.0864 0.050 4: 22 1 22 21 0 21 243595.6996 -0.1013 0.050 5: 23 1 23 22 0 22 254422.2411 -0.0941 0.050 6: 24 1 24 23 0 23 265248.3578 -0.1022 0.050 7: 28 1 28 27 0 27 308548.5042 -0.0109 0.050 8: 30 1 30 29 0 29 330195.5368 -0.0946 0.050 9: 31 1 31 30 0 30 341018.2902 -0.1104 0.050 10: 32 1 32 31 0 31 351840.5064 -0.1142 0.050 11: 33 1 33 32 0 32 362662.1299 -0.1440 0.050 12: 34 1 34 33 0 33 373483.2242 -0.1189 0.050 13: 35 1 35 34 0 34 384303.7510 -0.0595 0.050 14: 36 1 36 35 0 35 395123.5626 -0.0962 0.050 15/ 38 1 38 37 0 37 416761.2574 -0.1710 0.050 16: 39 1 39 38 0 38 427579.1881 -0.1265 0.050 17: 40 1 40 39 0 39 438396.4549 -0.0570 0.050 18: 42 1 42 41 0 41 460028.8387 0.0689 0.050 19: 43 1 43 42 0 42 470843.7143 -0.0810 0.050 20: 44 1 44 43 0 43 481657.9652 -0.0969 0.050 21: 45 1 45 44 0 44 492471.4995 -0.0532 0.050 ! 22: 19 2 18 18 1 17 221796.4761 0.0170 0.050 23: 20 2 19 19 1 18 232623.7281 0.0538 0.050 24: 21 2 20 20 1 19 243450.5719 0.0534 0.050 25: 22 2 21 21 1 20 254277.0459 0.0718 0.050 26: 23 2 22 22 1 21 265103.0776 0.0545 0.050 27: 29 2 28 28 1 27 330049.8426 0.0529 0.050 28: 30 2 29 29 1 28 340872.5653 0.0665 0.050 29: 31 2 30 30 1 29 351694.7545 0.0940 0.050 30: 32 2 31 31 1 30 362516.3152 0.0579 0.050 31: 33 2 32 32 1 31 373337.3935 0.1217 0.050 32: 34 2 33 33 1 32 384157.7393 0.0529 0.050 33: 35 2 34 34 1 33 394977.5428 0.0592 0.050 34/ 36 2 35 35 1 34 405796.9579 0.3118 0.050 35: 37 2 36 36 1 35 416615.2006 0.0446 0.050 36: 38 2 37 37 1 36 427433.1316 0.1353 0.050 37: 39 2 38 38 1 37 438250.2774 0.1281 0.050 38/ 40 2 39 39 1 38 449066.7962 0.1987 0.050 ! ! lowest frequency lines diverge ! 39: 19 3 17 18 2 16 232473.3282 -4.008 UNFITTD 232477.3370 40: 20 3 18 19 2 17 243302.4141 -1.536 UNFITTD 243303.9502 41: 21 3 19 20 2 18 254129.4426 -0.742 UNFITTD 254130.1855 42/ 22 3 20 21 2 19 264955.6812 -0.3420 0.050 43: 27 3 25 26 2 24 319078.7237 0.1368 0.050 44: 28 3 26 27 2 25 329901.7252 0.0788 0.050 45: 29 3 27 28 2 26 340724.3249 0.1455 0.050 46: 30 3 28 29 2 27 351546.2308 0.0626 0.050 47: 31 3 29 30 2 28 362367.7156 0.1206 0.050 48: 32 3 30 31 2 29 373188.5385 0.0963 0.050 49: 33 3 31 32 2 30 384008.7593 0.0672 0.050 50: 34 3 32 33 2 31 394828.4497 0.1226 0.050 51: 35 3 33 34 2 32 405647.3508 0.0214 0.050 52: 36 3 34 35 2 33 416465.7900 0.1083 0.050 53: 37 3 35 36 2 34 427283.4446 0.0782 0.050 54/ 38 3 36 37 2 35 438100.5224 0.1566 0.050 55: 39 3 37 38 2 36 448916.7665 0.1040 0.050 56: 40 3 38 39 2 37 459732.3632 0.1243 0.050 57/ 41 3 39 40 2 38 470547.2526 0.1751 0.050 58/ 42 3 40 41 2 39 481361.4938 0.3329 0.050 ! ! 200GHz region looks perturbed ! 59: 27 4 24 26 3 23 329751.8746 -0.0130 0.050 60: 28 4 25 27 3 24 340574.1870 0.0755 0.050 61: 29 4 26 28 3 25 351395.8714 0.0735 0.050 62: 30 4 27 29 3 26 362217.0749 0.1465 0.050 63: 31 4 28 30 3 27 373037.5617 0.0772 0.050 64: 32 4 29 31 3 28 383857.4490 0.0010 0.050 65: 33 4 30 32 3 29 394676.8408 0.0400 0.050 66: 34 4 31 33 3 30 405495.5471 0.0221 0.050 67: 35 4 32 34 3 31 416313.6849 0.0822 0.050 68: 36 4 33 35 3 32 427130.9828 -0.0331 0.050 69: 37 4 34 36 3 33 437947.7154 -0.0318 0.050 70/ 38 4 35 37 3 34 448763.5899 -0.1886 0.050 71: 39 4 36 38 3 35 459578.9697 -0.1227 0.050 72: 40 4 37 39 3 36 470393.6026 -0.0685 0.050 73: 41 4 38 40 3 37 481207.4795 -0.0176 0.050 74: 42 4 39 41 3 38 492020.5871 0.0345 0.050 ! 75: 26 5 22 25 4 21 329600.6179 -0.719 UNFITTD 329601.3375 76/ 27 5 23 26 4 22 340422.7550 -0.3275 0.050 77/ 28 5 24 27 4 23 351244.1436 -0.1627 0.050 78: 29 5 25 28 4 24 362065.0191 0.0312 0.050 79: 32 5 28 31 4 27 394523.6143 0.0371 0.050 80: 33 5 29 32 4 28 405341.9556 0.0650 0.050 81: 34 5 30 33 4 29 416159.4507 -0.1134 0.050 82: 35 5 31 34 4 30 426976.5214 -0.0579 0.050 83/ 37 5 33 36 4 32 448608.4081 -0.1535 0.050 84/ 38 5 34 37 4 33 459423.2370 -0.2552 0.050 85/ 39 5 35 38 4 34 470237.5397 -0.1521 0.050 86/ 40 5 36 39 4 35 481050.8332 -0.3093 0.050 87/ 41 5 37 40 4 36 491863.4213 -0.4051 0.050 ! 88: 26 6 21 25 5 20 340269.5597 -2.539 UNFITTD 340272.0996 89: 27 6 22 26 5 21 351091.4424 -1.193 UNFITTD 351092.6355 90/ 28 6 23 27 5 22 361912.1804 -0.4814 0.050 91: 29 6 24 28 5 23 372732.0775 -0.0749 0.050 92: 30 6 25 29 5 24 383551.1993 0.1163 0.050 93/ 31 6 26 30 5 25 394369.6258 0.1953 0.050 94: 32 6 27 31 5 26 405187.1813 0.0082 0.050 95/ 33 6 28 32 5 27 416004.5243 0.2346 0.050 96: 34 6 29 33 5 28 426820.6998 -0.0600 0.050 97: 35 6 30 34 5 29 437636.5847 0.0208 0.050 98/ 36 6 31 35 5 30 448451.5007 -0.1812 0.050 99/ 37 6 32 36 5 31 459265.7449 -0.3503 0.050 ! 100: 28 7 22 27 6 21 372578.0831 -1.626 UNFITTD 372579.7096 101/ 29 7 23 28 6 22 383397.3111 -0.4694 0.050 102: 30 7 24 29 6 23 394215.4387 0.1281 0.050 103/ 33 7 27 32 6 26 426664.8159 0.4418 0.050 104/ 34 7 28 33 6 27 437479.9427 0.4732 0.050 105/ 35 7 29 34 6 28 448294.0601 0.1630 0.050 106: 36 7 30 35 6 29 459107.6763 0.0412 0.050 107/ 37 7 31 36 6 30 469920.5110 -0.1518 0.050 108/ 38 7 32 37 6 31 480732.6875 -0.2724 0.050 109: 39 7 33 38 6 32 491543.9633 -0.543 UNFITTD 491544.5065 ! 110: 29 8 22 28 7 21 394060.7281 -1.754 UNFITTD 394062.4821 111: 30 8 23 29 7 22 404878.3043 -0.0403 0.050 112: 31 8 24 30 7 23 415694.4275 0.754 UNFITTD 415693.6726 113: 32 8 25 31 7 24 426509.5218 1.091 UNFITTD 426508.4298 114: 33 8 26 32 7 25 437323.7731 1.188 UNFITTD 437322.5842 115: 34 8 27 33 7 26 448137.1883 1.082 UNFITTD 448136.1063 116: 35 8 28 34 7 27 458950.0380 1.068 UNFITTD 458948.9692 117/ 37 8 30 36 7 29 480572.9695 0.3523 0.050 118: 38 8 31 37 7 30 491383.4798 0.1242 0.050 -------------------------------------------------------------------------------------========= 14 Lines rejected from fit PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 11054.7(20) 1 20000 B /MHz 10479.3(18) 2 30000 C /MHz 5415.57463(51) 3 200 DelJ /kHz 9.8165(67) 4 1100 DelJK /kHz -16.854(15) 5 2000 DelK /kHz 7.7652(83) 6 40100 delJ /kHz [ 0.] 7 41000 delK /kHz [ 0.] 8 300 HJ /Hz [ 0.] 9 1200 HJK /Hz [ 0.] 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 = -0.001646 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.167501 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 3.35003 3.35003 distinct frequency lines in fit: 104 distinct parameters of fit: 6 lines rejected from fit: 14 (ERRTST = 1.00E+01) upper state lower state overall limits of quantum number 1: 19 45 18 44 18 45 limits of quantum number 2: 1 8 0 7 0 8 limits of quantum number 3: 18 45 17 44 17 45 frequency range: 211113 492471 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 11054.7(69) 1 20000 B /MHz 10479.4(62) 2 30000 C /MHz 5415.5746(18) 3 200 DelJ /kHz 9.817(23) 4 1100 DelJK /kHz -16.854(51) 5 2000 DelK /kHz 7.765(29) 6 40100 delJ /kHz [ 0.] 7 41000 delK /kHz [ 0.] 8 300 HJ /Hz [ 0.] 9 1200 HJK /Hz [ 0.] 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 B C -DelJ -DelJK -DelK A 1.0000 B -1.0000 1.0000 C 0.3033 -0.3071 1.0000 -DelJ -0.7171 0.7145 0.1394 1.0000 -DelJK 0.7617 -0.7596 -0.0697 -0.9943 1.0000 -DelK -0.7961 0.7946 -0.0073 0.9783 -0.9948 1.0000 Mean value of |C.ij|, i.ne.j = 0.6225 Mean value of C.ij, i.ne.j = -0.1303 Worst correlations, with absolute value greater than 0.9950: 20000 B <-> 10000 A -0.999987 Worst fitted lines (obs-calc/error): 90: -9.6 104: 9.5 101: -9.4 103: 8.8 87: -8.1 117: 7.0 99: -7.0 42: -6.8 58: 6.7 76: -6.5 34: 6.2 86: -6.2 108: -5.4 84: -5.1 95: 4.7 38: 4.0 93: 3.9 70: -3.8 98: -3.6 57: 3.5 15: -3.4 105: 3.3 77: -3.3 54: 3.1 83: -3.1 85: -3.0 107: -3.0 62: 2.9 45: 2.9 11: -2.9 43: 2.7 36: 2.7 102: 2.6 37: 2.6 16: -2.5 56: 2.5 118: 2.5 71: -2.5 50: 2.5 31: 2.4 47: 2.4 12: -2.4 92: 2.3 10: -2.3 81: -2.3 9: -2.2 52: 2.2 55: 2.1 6: -2.0 4: -2.0 90/ 28 6 23 27 5 22 361912.1804 -0.4814 0.050 104/ 34 7 28 33 6 27 437479.9427 0.4732 0.050 101/ 29 7 23 28 6 22 383397.3111 -0.4694 0.050 103/ 33 7 27 32 6 26 426664.8159 0.4418 0.050 87/ 41 5 37 40 4 36 491863.4213 -0.4051 0.050 117/ 37 8 30 36 7 29 480572.9695 0.3523 0.050 99/ 37 6 32 36 5 31 459265.7449 -0.3503 0.050 42/ 22 3 20 21 2 19 264955.6812 -0.3420 0.050 58/ 42 3 40 41 2 39 481361.4938 0.3329 0.050 76/ 27 5 23 26 4 22 340422.7550 -0.3275 0.050 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM