program ERHAM V16g 12 jun 2006 *** date and time: 11 nov 2006 20:57: 1 -------------------------------------------------------------------------------- Dimethylallene Demaison et al, JMSp 40, 445-460 (1971) 68, 97-113 (1977) -------------------------------------------------------------------------------- * CYCLE 4 * J' Ka' Kc' J" Ka" Kc" obs obs-calc error qq' N 1. 2 0 2 1 0 1 12369.5800 0.0036 0.0500 1 1 2. 2 1 2 1 1 1 11532.6400 0.0137 0.0500 1 2 3. 2 1 1 1 1 0 13481.9800 0.0048 0.0500 1 3 4. 3 0 3 2 0 2 18227.2500 0.0049 0.0500 1 1 5. 3 1 3 2 1 2 17218.1900 0.0331 0.0500 1 2 6. 3 1 2 2 1 1 20129.8400 -0.0052 0.0500 1 3 7. 3 2 2 2 2 1 18760.7300 -0.0111 0.0500 1 4 8. 3 2 1 2 2 0 19294.4500 -0.0217 0.0500 1 5 9. 4 0 4 3 0 3 23775.9700 0.0123 0.0500 1 1 10. 4 1 4 3 1 3 22822.8200 0.0133 0.0500 1 2 11. 4 1 3 3 1 2 26648.5400 0.0079 0.0500 1 3 12. 4 2 3 3 2 2 24906.6300 0.0062 0.0500 1 4 13. 4 2 2 3 2 1 26144.3200 -0.0259 0.0500 1 5 14. 4 3 2 3 3 1 25256.3400 -0.0111 0.0500 1 6 15. 4 3 1 3 3 0 25329.0500 0.0214 0.0500 1 7 16. 5 0 5 4 0 4 29081.6400 0.0152 0.0500 1 1 17. 5 1 5 4 1 4 28342.7600 0.0337 0.0500 1 2 18. 5 1 4 4 1 3 32968.0600 0.0163 0.0500 1 3 19. 5 2 4 4 2 3 30962.2700 0.0273 0.0500 1 4 20. 5 2 3 4 2 2 33141.5100 -0.0330 0.0500 1 5 21. 5 3 3 4 3 2 31625.7500 0.0081 0.0500 1 6 22. 5 3 2 4 3 1 31873.5700 -0.0076 0.0500 1 7 23. 5 4 2 4 4 1 31572.0600 -0.0053 0.0500 00 8 24. 5 4 2 4 4 1 31573.0700 0.0751 0.0500 1 25. 5 4 2 4 4 1 31573.7300 0.0033 0.0500 11 26. 5 4 2 4 4 1 31572.0600 0.1205 0.0500 12 27.E 5 4 2 4 4 0 0.0000 -31569.3957 0.0000--excl 9 28.E 5 4 2 4 4 0 31564.2900 -2.4135 0.0000--excl 29. 5 4 1 4 4 0 31579.2500 -0.0454 0.0500 00 30. 5 4 1 4 4 0 31578.1300 -0.1097 0.0500 1 31. 5 4 1 4 4 0 31577.3000 -0.0819 0.0500 11 32. 5 4 1 4 4 0 31579.2500 0.0810 0.0500 12 33.E 5 4 1 4 4 1 31581.8900 0.0510 0.0000--excl 8 34.E 5 4 1 4 4 1 31586.6600 2.2549 0.0000--excl 35. 6 1 6 5 1 5 33786.3000 -0.0016 0.0500 1 2 36. 6 2 5 5 2 4 36909.9900 0.0158 0.0500 1 4 37. 6 1 5 6 1 6 19508.7900 0.0414 0.0500 1 2 38. 4 2 3 4 0 4 22350.3200 0.0420 0.0500 1 1 39. 5 2 4 5 0 5 24230.9000 0.0042 0.0500 1 40. 6 2 5 6 0 6 26863.9800 0.0116 0.0500 1 41. 7 3 5 7 1 6 34178.1700 -0.0364 0.0500 1 3 42. 8 3 6 8 1 7 34628.9400 -0.0429 0.0500 1 43. 9 3 7 9 1 8 36050.0500 -0.0592 0.0500 1 44. 8 1 7 7 3 4 13673.5700 -0.0361 0.0500 1 7 45. 10 2 8 9 4 5 16034.3400 -0.0432 0.0500 1 9 46. 11 2 9 10 4 6 22236.9400 -0.0207 0.0500 1 47. 12 2 10 11 4 7 26376.3900 -0.0157 0.0500 1 48. 13 3 10 12 5 7 22092.6400 0.0018 0.0500 1 11 49. 14 3 11 13 5 8 30037.6200 0.0139 0.0500 1 50. 15 3 12 14 5 9 35993.9400 0.0138 0.0500 1 51.E 18 5 13 17 7 10 19138.7500 0.1389 0.0000--excl 15 52.E 22 6 16 21 8 13 34174.9100 0.2674 0.0000--excl 17 53. 28 9 19 28 9 20 6248.8800 -0.0238 0.0500 1 18 54. 35 10 25 35 10 26 28229.7800 -0.0521 0.0500 1 20 55. 8 2 6 8 2 7 16594.3900 0.0159 0.0500 1 4 56. 11 3 8 11 3 9 17579.8320 -0.0082 0.0500 00 6 57. 11 3 8 11 3 9 17579.4940 -0.0131 0.0500 1 58. 11 3 8 11 3 9 17579.1590 -0.0152 0.0500 11 59. 11 3 8 11 3 9 17579.1590 -0.0150 0.0500 12 60. 13 3 10 13 3 11 30562.7750 -0.0110 0.0500 00 61. 13 3 10 13 3 11 30562.3070 0.0016 0.0500 1 62. 13 3 10 13 3 11 30561.8450 0.0199 0.0500 11 63. 13 3 10 13 3 11 30561.8450 0.0204 0.0500 12 64. 14 4 10 14 4 11 17548.3450 -0.0227 0.0500 00 8 65. 14 4 10 14 4 11 17547.9400 -0.0160 0.0500 1 66. 14 4 10 14 4 11 17547.5440 -0.0004 0.0500 11 67. 14 4 10 14 4 11 17547.5440 -0.0001 0.0500 12 68. 16 4 12 16 4 13 31373.6830 -0.0142 0.0500 00 69. 16 4 12 16 4 13 31373.1070 0.0038 0.0500 1 70. 16 4 12 16 4 13 31372.5180 0.0085 0.0500 11 71. 16 4 12 16 4 13 31372.5180 0.0089 0.0500 12 72. 17 5 12 17 5 13 16751.8900 -0.0291 0.0500 00 10 73. 17 5 12 17 5 13 16751.4190 -0.0228 0.0500 1 74. 17 5 12 17 5 13 16750.9430 -0.0218 0.0500 11 75. 17 5 12 17 5 13 16750.9430 -0.0213 0.0500 12 76. 18 5 13 18 5 14 23474.2940 -0.0062 0.0500 00 77. 18 5 13 18 5 14 23473.6920 -0.0113 0.0500 1 78. 18 5 13 18 5 14 23473.1060 -0.0006 0.0500 11 79. 18 5 13 18 5 14 23473.1060 -0.0003 0.0500 12 80. 20 6 14 20 6 15 15420.1740 -0.0242 0.0500 00 12 81. 20 6 14 20 6 15 15419.6610 -0.0141 0.0500 1 82. 20 6 14 20 6 15 15419.1580 0.0055 0.0500 11 83. 20 6 14 20 6 15 15419.1580 0.0063 0.0500 12 84. 21 6 15 21 6 16 22108.7490 -0.0015 0.0500 00 85. 21 6 15 21 6 16 22108.0890 0.0063 0.0500 1 86. 21 6 15 21 6 16 22107.4380 0.0229 0.0500 11 87. 21 6 15 21 6 16 22107.4380 0.0232 0.0500 12 88. 23 7 16 23 7 17 13763.3680 -0.0148 0.0500 00 14 89. 23 7 16 23 7 17 13762.8370 -0.0012 0.0500 1 90. 23 7 16 23 7 17 13762.2860 -0.0081 0.0500 11 91. 23 7 16 23 7 17 13762.2860 -0.0069 0.0500 12 92. 24 7 17 24 7 18 20219.4750 -0.0199 0.0500 00 93. 24 7 17 24 7 18 20218.7750 -0.0052 0.0500 1 94. 24 7 17 24 7 18 20218.0630 -0.0028 0.0500 11 95. 24 7 17 24 7 18 20218.0630 -0.0023 0.0500 12 96. 25 7 18 25 7 19 28028.7930 -0.0073 0.0500 00 97. 25 7 18 25 7 19 28027.9290 0.0036 0.0500 1 98. 25 7 18 25 7 19 28027.0650 0.0143 0.0500 11 99. 25 7 18 25 7 19 28027.0650 0.0145 0.0500 12 100. 27 8 19 27 8 20 18009.0880 -0.0012 0.0500 00 16 101. 27 8 19 27 8 20 18008.3620 0.0057 0.0500 1 102. 27 8 19 27 8 20 18007.6800 0.0562 0.0500 11 103. 27 8 19 27 8 20 18007.6800 0.0569 0.0500 12 104. 28 8 20 28 8 21 25595.3410 -0.0131 0.0500 00 105. 28 8 20 28 8 21 25594.4270 -0.0046 0.0500 1 106. 28 8 20 28 8 21 25593.5150 0.0058 0.0500 11 107. 28 8 20 28 8 21 25593.5150 0.0061 0.0500 12 108. 31 9 22 31 9 23 22828.8330 -0.0014 0.0500 00 18 109. 31 9 22 31 9 23 22827.9130 0.0158 0.0500 1 110. 31 9 22 31 9 23 22826.9720 0.0118 0.0500 11 111. 31 9 22 31 9 23 22826.9720 0.0122 0.0500 12 112. 34 10 24 34 10 25 19919.4720 0.0125 0.0500 00 20 113. 34 10 24 34 10 25 19918.5400 -0.0020 0.0500 1 114. 34 10 24 34 10 25 19917.6340 0.0092 0.0500 11 115. 34 10 24 34 10 25 19917.6340 0.0096 0.0500 12 116. 37 11 26 37 11 27 17034.8420 -0.0046 0.0500 00 22 117. 37 11 26 37 11 27 17033.9690 -0.0117 0.0500 1 118. 37 11 26 37 11 27 17033.1130 -0.0020 0.0500 11 119. 37 11 26 37 11 27 17033.1130 -0.0015 0.0500 12 120. 2 0 2 1 0 1 12365.6900 0.0564 0.0500 00 1 121. 2 0 2 1 0 1 12366.0300 -0.0196 0.0500 1 122. 2 0 2 1 0 1 12366.4400 -0.0440 0.0500 11 123. 2 0 2 1 0 1 12366.4400 -0.0073 0.0500 12 124. 2 1 1 1 1 0 13478.9500 -0.0016 0.0500 00 3 125. 2 1 1 1 1 0 13479.6400 0.0148 0.0500 1 126. 2 1 1 1 1 0 13480.3300 0.1549 0.0500 11 127. 2 1 1 1 1 0 13480.3300 -0.0932 0.0500 12 128. 3 0 3 2 0 2 18220.3700 0.0292 0.0500 00 1 129. 3 0 3 2 0 2 18220.8000 -0.0396 0.0500 1 130. 3 0 3 2 0 2 18221.3100 -0.0383 0.0500 11 131. 3 0 3 2 0 2 18221.3100 -0.0185 0.0500 12 132. 3 1 3 2 1 2 17212.0200 0.0425 0.0500 00 2 133. 3 1 3 2 1 2 17212.3100 -0.0069 0.0500 1 134. 3 1 3 2 1 2 17212.6200 -0.0699 0.0500 11 135. 3 1 3 2 1 2 17212.6200 -0.0029 0.0500 12 136. 3 1 2 2 1 1 20124.9900 0.0099 0.0500 00 3 137. 3 1 2 2 1 1 20126.0000 -0.0089 0.0500 1 138. 3 1 2 2 1 1 20126.9800 -0.0346 0.0500 11 139. 3 1 2 2 1 1 20126.9800 -0.0811 0.0500 12 140. 4 0 4 3 0 3 23765.6200 0.0734 0.0500 00 1 141. 4 0 4 3 0 3 23766.0200 -0.0078 0.0500 1 142. 4 0 4 3 0 3 23766.5100 0.0022 0.0500 11 143. 4 0 4 3 0 3 23766.5100 -0.0002 0.0500 12 144. 4 1 4 3 1 3 22814.1900 0.0022 0.0500 00 2 145. 4 1 4 3 1 3 22814.5600 -0.0153 0.0500 1 146. 4 1 4 3 1 3 22814.9300 -0.0486 0.0500 11 147. 4 1 4 3 1 3 22814.9300 -0.0171 0.0500 12 148. 5 0 5 4 0 4 29067.9500 0.0367 0.0500 00 1 149. 5 0 5 4 0 4 29068.3300 -0.0044 0.0500 1 150. 5 0 5 4 0 4 29068.7500 0.0014 0.0500 11 151. 5 0 5 4 0 4 29068.7500 -0.0123 0.0500 12 152. 5 1 5 4 1 4 28331.5200 0.0079 0.0500 00 2 153. 5 1 5 4 1 4 28331.9100 -0.0155 0.0500 1 154. 5 1 5 4 1 4 28332.3300 -0.0178 0.0500 11 155. 5 1 5 4 1 4 28332.3300 -0.0002 0.0500 12 156. 5 1 4 4 1 3 32957.6800 0.0058 0.0500 00 3 157. 5 1 4 4 1 3 32959.1200 -0.0038 0.0500 1 158. 5 1 4 4 1 3 32960.5700 -0.0320 0.0500 11 159. 5 1 4 4 1 3 32960.5700 0.0245 0.0500 12 160. 5 2 4 4 2 3 30952.5900 0.0758 0.0500 00 4 161. 5 2 4 4 2 3 30953.6100 -0.0612 0.0500 1 162.E 5 2 4 4 2 3 30954.7100 -0.3011 0.0000--excl 163. 5 2 4 4 2 3 30954.7100 0.0647 0.0500 12 164. 6 0 6 5 0 5 34260.6200 0.0439 0.0500 00 1 165. 6 0 6 5 0 5 34260.9700 0.0166 0.0500 1 166. 6 0 6 5 0 5 34261.3200 -0.0039 0.0500 11 167. 6 0 6 5 0 5 34261.3200 -0.0177 0.0500 12 168. 9 2 7 9 2 8 22378.8800 -0.0206 0.0500 00 4 169. 9 2 7 9 2 8 22385.3500 -0.0037 0.0500 1 170. 9 2 7 9 2 8 22391.7700 -0.1125 0.0500 11 171. 9 2 7 9 2 8 22391.7700 0.0365 0.0500 12 172. 10 2 8 10 2 9 28537.1500 -0.0046 0.0500 00 173. 10 2 8 10 2 9 28544.7500 -0.0082 0.0500 1 174. 10 2 8 10 2 9 28552.4100 -0.0423 0.0500 11 175. 10 2 8 10 2 9 28552.4100 0.1361 0.0500 12 176. 17 5 12 17 5 13 16863.4900 -0.0125 0.0500 00 10 177. 17 5 12 17 5 13 16873.5500 0.0088 0.0500 1 178. 17 5 12 17 5 13 16883.6200 -0.0657 0.0500 11 179. 17 5 12 17 5 13 16883.6200 0.1380 0.0500 12 180. 18 5 13 18 5 14 23606.2700 -0.0118 0.0500 00 181. 18 5 13 18 5 14 23618.7300 0.0133 0.0500 1 182. 18 5 13 18 5 14 23631.1300 -0.0891 0.0500 11 183. 18 5 13 18 5 14 23631.1300 0.0377 0.0500 12 184. 19 5 14 19 5 15 31251.6100 -0.0131 0.0500 00 185. 19 5 14 19 5 15 31266.2100 0.0347 0.0500 1 186. 19 5 14 19 5 15 31280.7200 -0.0926 0.0500 11 187. 19 5 14 19 5 15 31280.7200 0.0701 0.0500 12 Maximum (obs-calc)/err: line 126 = 3.09890 Lines fitted = 180 MICROWAVE RMS = 0.037859 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 0.757186 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 126: 3.1 179: 2.8 175: 2.7 26: 2.4 170: -2.2 30: -2.2 127: -1.9 186: -1.9 182: -1.8 31: -1.6 139: -1.6 32: 1.6 160: 1.5 24: 1.5 140: 1.5 187: 1.4 134: -1.4 178: -1.3 163: 1.3 161: -1.2 43: -1.2 103: 1.1 120: 1.1 102: 1.1 54: -1.0 146: -1.0 29: -0.9 122: -0.9 164: 0.9 45: -0.9 42: -0.9 132: 0.9 174: -0.8 38: 0.8 37: 0.8 129: -0.8 130: -0.8 183: 0.8 148: 0.7 171: 0.7 41: -0.7 44: -0.7 185: 0.7 138: -0.7 17: 0.7 5: 0.7 20: -0.7 158: -0.6 128: 0.6 72: -0.6 17 SINGULAR VALUES USED OUT OF 17, STANDARD DEVIATION = 0.79569207D+00 180 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 35.817347350E-03 544.1839E-06 RHO1 0.03581(54) RHO2 35.817347350E-03 2 BETA1 35.319534020E+00 150.6671E-03 BETA1 /deg 35.31(15) BETA2 35.319534020E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 8.263975668E+03 2.8305E-03 A /MHz 8263.9756(28) 1 4 B 3.614187282E+03 1.2901E-03 B /MHz 3614.1872(12) 1 5 C 2.639487459E+03 962.6981E-06 C /MHz 2639.48745(96) 1 6 DELTA J 475.724387944E-03 8.2004E-03 DELTA J /kHz 0.4757(82) 1 7 DELTA JK 10.325039123E+00 72.1651E-03 DELTA JK /kHz 10.325(72) 1 8 DELTA K -1.688076794E+00 303.7160E-03 DELTA K /kHz -1.68(30) 1 9 DDELTA J 153.586092456E-03 2.0190E-03 DDELTA J /kHz 0.1535(20) 1 10 DDELTA K 6.053476805E+00 37.0853E-03 DDELTA K /kHz 6.053(37) 1 PHI J 0.000000000E+00 1 PHI JK 0.000000000E+00 1 PHI KJ 0.000000000E+00 1 PHI K 0.000000000E+00 1 PPHI J 0.000000000E+00 1 PPHI JK 0.000000000E+00 1 PPHI K 0.000000000E+00 1 11 1 0 1 0 0 0 -4.158188973E+00 113.1907E-03 eps_10 /MHz -4.15(11) 2 12 A 8.251463767E+03 62.8856E-03 A /MHz 8251.463(62) 2 13 B 3.613873569E+03 2.0985E-03 B /MHz 3613.8735(20) 2 14 C 2.638384502E+03 1.9310E-03 C /MHz 2638.3845(19) 2 6 DELTA J 475.724387944E-03 8.2004E-03 DELTA J /kHz 0.4757(82) 2 15 DELTA JK 10.728624358E+00 323.8947E-03 DELTA JK /kHz 10.72(32) 2 8 DELTA K -1.688076794E+00 303.7160E-03 DELTA K /kHz -1.68(30) 2 16 DDELTA J 149.610569595E-03 6.9810E-03 DDELTA J /kHz 0.1496(69) 2 10 DDELTA K 6.053476805E+00 37.0853E-03 DDELTA K /kHz 6.053(37) 2 PHI J 0.000000000E+00 2 PHI JK 0.000000000E+00 2 PHI KJ 0.000000000E+00 2 PHI K 0.000000000E+00 2 PPHI J 0.000000000E+00 2 PPHI JK 0.000000000E+00 2 PPHI K 0.000000000E+00 2 17 1 0 1 0 0 0 85.843998790E+00 2.6804E+00 eps_10 /MHz 85.8(26) CORRELATION MATRIX PAR 1 2 3 4 5 6 7 8 9 10 11 12 1 100000 2 15201 100000 3 -1490 2241 100000 4 -1991 -761 65650 100000 5 -1006 -876 39484 87922 100000 6 -1261 -1712 1001 55382 45729 100000 7 -491 -58 47160 64899 43099 13829 100000 8 74 -226 -39240 -55163 -41571 1218 -96761 100000 9 -194 597 46516 52095 33877 -13291 92259 -89889 100000 10 -1168 -1944 -13612 7029 -2152 75534 -34143 45120 -63761 100000 11 91765 41207 -94 -1545 -939 -1435 -443 -10 -158 -1266 100000 12 -9011 -6494 -1466 -1779 -1047 -488 -3365 3477 -2578 443 -9707 100000 13 -2725 -4580 1529 12129 9891 18191 6015 -3377 843 12123 -3637 88628 14 5784 3007 1458 11365 9429 16851 5715 -3271 1090 10795 5924 -90331 15 -4747 -2965 5165 8946 6483 3929 12826 -12679 10365 -1729 -4967 97114 16 -1778 -964 5283 6065 5143 -4642 13170 -14168 14305 -11434 -1844 94225 17 -95318 -44208 670 2038 1180 1667 463 3 -6 1654 -95761 10147 PAR 13 14 15 16 17 13 100000 14 -67658 100000 15 90421 -88575 100000 16 89359 -88589 98630 100000 17 3891 -6147 5196 1891 100000 negative AA(I,I) I = 14 DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.4037623 0.0533283 3.4037623 0.0533283 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2915059 0.0498792 3.2915059 0.0498792 -0.1122564 0.0034571 ANGLES (A,1) 58.3181564 0.1427452 (B,1) 31.6818436 0.1427452 (C,1) 90.0000000 0.0000000 (A,2) 58.3181564 0.1427452 (B,2) 31.6818436 0.1427452 (C,2) 90.0000000 0.0000000 ALPHAQ1 0.0000000 0.0000000 ALPHAQ2 0.0000000 0.0000000 OMEGA 0.0000000 0.0000000 F-NUMBERS (F1,F2,F') (MHz) 153719.17 2323.87 153719.17 2323.87 5242.57 11.62 F-NUMBERS (F1,F2,F') (CM-1) 5.1275197 0.0775161 5.1275197 0.0775161 0.1748734 0.0003877 TORSIONAL ENERGY DIFFERENCES (MHz) 12.4679 0.3396 24.9359 0.6791 24.9359 0.6791 -257.3637 8.0413 -514.7275 16.0826 -514.7275 16.0826 --------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------