1,2-dichlorobenzene : 13C2 Mon Mar 30 18:45:30 2020 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! 1: 2 1 1 2 2 1 1 0 0 1 5102.1586 0.0044 0.005 2: 2 1 1 3 3 1 1 0 1 2 5106.9206 0.0000 0.005 3: 2 1 1 2 4 1 1 0 2 3 5114.6760 -0.0006 0.005 4: 2 1 1 0 2 1 1 0 2 2 5116.9594 -0.0018 0.005 5: 2 1 1 3 5 1 1 0 3 4 5119.1739 -0.0030 0.005 6: 2 1 1 0 2 1 1 0 2 1 5127.3458 0.0024 0.005 ! 7: 3 0 3 3 4 2 0 2 3 3 5819.0674 -0.0004 0.005 8: 3 0 3 1 4 2 0 2 1 3 5819.4104 -0.0048 0.005 9: 3 0 3 3 6 2 0 2 3 5 5822.2922 -0.0063 0.005 10: 3 0 3 3 5 2 0 2 3 4 5822.3289 0.0101 0.005 ! 11: 3 1 3 3 3 2 1 2 3 2 5669.7771 -0.0040 0.005 12: 3 1 3 3 4 2 1 2 3 3 5671.6768 -0.0046 0.005 13: 3 1 3 0 3 2 1 2 2 2 5672.9978 -0.0042 0.005 14: 3 1 3 1 2 2 1 2 1 1 5674.3032 -0.0033 0.005 15: 3 1 3 1 4 2 1 2 1 3 5674.6359 -0.0068 0.005 16: 3 1 3 2 5 2 1 2 2 4 5675.4343 0.0071 0.005 17: 3 1 3 1 3 2 1 2 1 2 5677.4152 0.0115 0.005 ! 18: 5 0 5 1 6 4 0 4 1 5 9038.5577 0.0076 0.005 19: 5 0 5 3 4 4 0 4 3 3 9037.4372 -0.0106 0.005 20: 5 0 5 3 6 4 0 4 3 5 9038.2442 0.0016 0.005 0.0001 0.53 21: 5 0 5 0 5 4 0 4 0 4 9038.2442 -0.0015 0.005 0.0001 0.47 22: 5 0 5 2 3 4 0 4 2 2 9038.8367 -0.0003 0.005 -0.0095 0.29 23: 5 0 5 2 7 4 0 4 2 6 9038.8367 -0.0132 0.005 -0.0095 0.71 24: 5 0 5 1 4 4 0 4 1 3 9038.0551 0.0038 0.005 25: 5 0 5 1 5 4 0 4 1 4 9039.4085 -0.0023 0.005 26: 5 0 5 2 5 4 0 4 2 4 9039.4395 0.0045 0.005 27: 5 0 5 3 8 4 0 4 3 7 9039.8612 -0.0038 0.005 ! 28: 5 1 4 3 8 4 1 3 3 7 10819.4337 0.0014 0.005 ! 29: 5 1 5 1 6 4 1 4 1 5 9028.0572 -0.0013 0.005 30: 5 1 5 2 6 4 1 4 2 5 9028.3431 0.0062 0.005 0.0014 0.45 31: 5 1 5 2 7 4 1 4 2 6 9028.3431 -0.0025 0.005 0.0014 0.55 32: 5 1 5 3 7 4 1 4 3 6 9029.0252 0.0068 0.005 33: 5 1 5 3 8 4 1 4 3 7 9029.4147 0.0016 0.005 34: 5 1 5 3 3 4 1 4 3 2 9026.5219 0.0049 0.005 35: 5 1 5 3 5 4 1 4 3 4 9026.5643 -0.0047 0.005 36: 5 1 5 1 5 4 1 4 1 4 9028.9642 -0.0076 0.005 37: 5 1 5 3 4 4 1 4 3 3 9026.9722 -0.0023 0.005 38: 5 1 5 1 4 4 1 4 1 3 9027.5035 0.0000 0.005 39: 5 1 5 3 6 4 1 4 3 5 9027.6514 -0.0078 0.005 ! 40: 6 0 6 2 7 5 0 5 2 6 10676.1278 0.0011 0.005 -0.0021 0.46 41: 6 0 6 2 8 5 0 5 2 7 10676.1278 -0.0049 0.005 -0.0021 0.54 42: 6 0 6 3 4 5 0 5 3 3 10674.8403 -0.0026 0.005 43: 6 0 6 3 6 5 0 5 3 5 10674.9894 0.0015 0.005 44: 6 0 6 3 9 5 0 5 3 8 10676.9295 0.0046 0.005 ! 45: 6 1 6 0 6 5 1 5 0 5 10673.4396 0.0065 0.005 46: 6 1 6 3 7 5 1 5 3 6 10673.5291 0.0057 0.005 47: 6 1 6 2 4 5 1 5 2 3 10673.9027 0.0055 0.005 0.0004 0.17 48: 6 1 6 2 5 5 1 5 2 4 10673.9027 0.0032 0.005 0.0004 0.20 49: 6 1 6 2 7 5 1 5 2 6 10673.9027 0.0006 0.005 0.0004 0.29 50: 6 1 6 2 8 5 1 5 2 7 10673.9027 -0.0039 0.005 0.0004 0.34 51: 6 1 6 3 9 5 1 5 3 8 10674.7127 0.0032 0.005 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 1926.6217(33) 1 20000 B /MHz 1431.20742(68) 2 30000 C /MHz 821.06128(18) 3 200 DJ /kHz [ 0.0424646] 4 1100 DJK /kHz [-0.022716] 5 2000 DK /kHz [ 0.461967] 6 40100 dJ /kHz [ 0.0145364] 7 41000 dK /kHz [ 0.020514] 8 110010000 chi.aa*3/2 /MHz [-61.6038599999999] 9 110040000 chi(b-c)/4 /MHz [-6.11865] 10 110610000 chi.ab /MHz [-51.66157] 11 220010000 chi.aa*3/2 /MHz [-61.73904] 12 220040000 chi(b-c)/4 /MHz [-6.096119] 13 220610000 chi.ab /MHz [51.61841] 14 MICROWAVE AVG = -0.000115 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.005171 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.03413 1.03413 distinct frequency lines in fit: 44 distinct parameters of fit: 3 upper state lower state overall limits of quantum number 1: 2 6 1 5 1 6 limits of quantum number 2: 0 1 0 1 0 1 limits of quantum number 3: 1 6 0 5 0 6 limits of quantum number 4: 0 3 0 3 0 3 limits of quantum number 5: 2 9 1 8 1 9 frequency range: 5102 10819 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 1926.6217(35) 1 20000 B /MHz 1431.20742(73) 2 30000 C /MHz 821.06129(20) 3 200 DJ /kHz [ 0.0424646] 4 1100 DJK /kHz [-0.022716] 5 2000 DK /kHz [ 0.461967] 6 40100 dJ /kHz [ 0.0145364] 7 41000 dK /kHz [ 0.020514] 8 110010000 chi.aa*3/2 /MHz [-61.6038599999999] 9 110040000 chi(b-c)/4 /MHz [-6.11865] 10 110610000 chi.ab /MHz [-51.66157] 11 220010000 chi.aa*3/2 /MHz [-61.73904] 12 220040000 chi(b-c)/4 /MHz [-6.096119] 13 220610000 chi.ab /MHz [51.61841] 14 CORRELATION COEFFICIENTS, C.ij: A B C A 1.0000 B -0.0287 1.0000 C -0.7930 -0.2957 1.0000 Mean value of |C.ij|, i.ne.j = 0.3725 Mean value of C.ij, i.ne.j = -0.3725 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 17: 2.3 19: -2.1 10: 2.0 22: -1.9 39: -1.6 36: -1.5 18: 1.5 16: 1.4 15: -1.4 32: 1.4 45: 1.3 9: -1.3 46: 1.1 34: 1.0 8: -1.0 35: -0.9 12: -0.9 44: 0.9 26: 0.9 1: 0.9 13: -0.8 11: -0.8 27: -0.8 24: 0.8 14: -0.7 51: 0.6 5: -0.6 42: -0.5 6: 0.5 37: -0.5 25: -0.5 40: -0.4 4: -0.4 33: 0.3 43: 0.3 30: 0.3 28: 0.3 29: -0.3 3: -0.1 7: -0.1 47: 0.1 20: 0.0 50: 0.0 49: 0.0 48: 0.0 41: 0.0 38: 0.0 31: 0.0 23: 0.0 21: 0.0 17: 3 1 3 1 3 2 1 2 1 2 5677.4152 0.0115 0.005 19: 5 0 5 3 4 4 0 4 3 3 9037.4372 -0.0106 0.005 10: 3 0 3 3 5 2 0 2 3 4 5822.3289 0.0101 0.005 22: 5 0 5 2 3 4 0 4 2 2 9038.8367 -0.0003 0.005 -0.0095 0.29 39: 5 1 5 3 6 4 1 4 3 5 9027.6514 -0.0078 0.005 36: 5 1 5 1 5 4 1 4 1 4 9028.9642 -0.0076 0.005 18: 5 0 5 1 6 4 0 4 1 5 9038.5577 0.0076 0.005 16: 3 1 3 2 5 2 1 2 2 4 5675.4343 0.0071 0.005 15: 3 1 3 1 4 2 1 2 1 3 5674.6359 -0.0068 0.005 32: 5 1 5 3 7 4 1 4 3 6 9029.0252 0.0068 0.005 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM