pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 6 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.013 4149.530 3000.700 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 3.357396302E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 20.219345822E+00 1 1 0 -1 0 0 1 1.000000000E-36 1 1 0 -1 0 2 1 1.000000000E-36 1 1 0 -1 0 0 3 1.000000000E-36 1 1 0 -1 2 0 1 1.000000000E-36 1 1 0 -1 1 0 0 -157.100000000E+00 1 1 0 -1 1 2 0 21.800000000E-03 1 1 0 -1 1 4 0 1.000000000E-36 0 1 0 -1 3 0 0 31.800000000E-03 1 1 0 -1 1 0 2 1.000000000E-36 1 1 0 1 0 0 2 -251.000000000E-03 1 1 0 1 0 2 0 -60.000000000E-03 1 1 0 1 2 0 0 1.000000000E-36 0 1 0 1 0 2 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 0 0 4 1.000000000E-36 1 1 0 1 0 4 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 2 2 2 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 0 2 0 -1 0 0 1 1.000000000E-36 0 2 0 -1 1 0 0 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 31.100000000E-03 1 2 0 1 2 0 0 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 0 0 2 1 1 1 14138.100000 0.0 0.100000 ! Scappini,Mader,Dreizler, Z.Nat. 31a,1398(1976) 0 0 2 2 1 1 19177.180000 0.0 0.100000 0 0 2 1 1 2 8104.880000 0.0 0.100000 0 0 2 3 2 1 8462.100000 0.0 0.100000 0 0 3 4 2 4 21427.390000 0.0 0.100000 0 0 3 2 2 2 19629.370000 0.0 0.100000 0 0 3 1 2 1 20855.020000 0.0 0.100000 0 0 3 2 2 1 24668.630000 0.0 0.100000 0 0 3 1 2 2 15815.780000 0.0 0.100000 0 0 3 3 3 1 10647.760000 0.0 0.100000 0 0 3 7 3 5 32397.110000 0.0 0.100000 0 0 3 6 3 4 33104.740000 0.0 0.100000 0 0 4 6 3 6 28830.240000 0.0 0.000000 # excluded 0 0 4 2 3 2 26026.480000 0.0 0.100000 0 0 4 1 3 1 27226.510000 0.0 0.100000 0 0 4 2 3 1 29840.090000 0.0 0.100000 0 0 4 1 3 2 23412.920000 0.0 0.100000 0 0 4 7 4 5 31501.400000 0.0 0.100000 0 0 4 6 4 4 33480.970000 0.0 0.100000 0 0 5 2 4 2 32328.860000 0.0 0.100000 0 0 5 1 4 1 33303.890000 0.0 0.100000 0 0 5 2 4 1 34942.440000 0.0 0.100000 0 0 5 1 4 2 30690.290000 0.0 0.100000 0 0 26 1 25 1 158880.244000 0.0 0.050000 ! IFPAN MMW, A-state, aR-types 0 0 30 1 29 1 182874.560700 0.0 0.050000 0 0 31 1 30 1 188872.679000 0.0 0.050000 0 0 32 1 31 1 194870.552000 1.0 0.050000 0 0 32 1 31 1 194870.552000 -1.0 0.050000 0 0 35 1 34 1 212862.870300 0.0 0.050000 0 0 37 1 36 1 224856.556400 0.0 0.050000 0 0 46 1 45 1 278814.742500 0.0 0.050000 0 0 49 1 48 1 296795.338400 0.0 0.050000 0 0 52 1 51 1 314772.859440 0.0 0.050000 0 0 53 1 52 1 320764.703800 0.0 0.050000 0 0 25 3 24 3 158613.555800 0.5 0.050000 ! 0 0 25 4 24 4 158613.555800 -0.5 0.050000 0 0 29 3 28 3 182602.705400 0.5 0.050000 0 0 29 4 28 4 182602.705400 -0.5 0.050000 0 0 30 4 29 3 188599.775500 0.5 0.050000 0 0 30 4 29 4 188599.775500 -0.5 0.050000 0 0 31 3 30 3 194596.753300 0.5 0.050000 0 0 31 4 30 4 194596.753300 -0.5 0.050000 0 0 34 3 33 3 212586.635900 0.5 0.050000 0 0 34 3 33 3 212586.635900 -0.5 0.050000 0 0 36 3 35 3 224578.837900 0.0 0.050000 0 0 45 3 44 3 278531.732300 0.0 0.050000 0 0 48 3 47 3 296510.641200 0.0 0.050000 0 0 51 3 50 3 314486.562210 0.0 0.050000 0 0 52 3 51 3 320477.811900 0.0 0.050000 0 0 24 5 23 5 158402.881200 0.0 0.050000 ! 0 0 25 5 24 5 164391.468800 0.0 0.050000 0 0 29 5 28 5 188358.678600 0.5 0.050000 0 0 29 6 28 6 188358.678600 -0.5 0.050000 0 0 30 5 29 5 194352.049000 0.5 0.050000 0 0 30 6 29 6 194352.049000 -0.5 0.050000 0 0 33 5 32 5 212333.381100 0.5 0.050000 0 0 33 6 32 6 212333.381100 -0.5 0.050000 0 0 35 5 34 5 224321.211300 0.5 0.050000 0 0 35 6 34 6 224321.211300 -0.5 0.050000 0 0 44 5 43 5 278260.940300 0.0 0.050000 0 0 47 5 46 5 296236.861500 0.0 0.050000 0 0 50 5 49 5 314210.030840 0.0 0.050000 0 0 51 5 50 5 320200.434300 0.0 0.050000 0 0 24 6 23 6 158397.360100 0.0 0.050000 ! 0 0 25 6 24 6 164388.622000 0.0 0.050000 0 0 23 7 22 7 158442.063400 0.0 0.050000 0 0 24 7 23 7 164361.218600 0.0 0.050000 0 0 28 7 27 7 188205.183100 0.0 0.050000 0 0 29 7 28 7 194184.056900 0.0 0.050000 0 0 34 7 33 7 224109.721400 0.5 0.050000 0 0 34 8 33 8 224109.721400 -0.5 0.050000 0 0 43 8 42 7 278014.685400 0.0 0.050000 0 0 46 7 45 7 295983.791200 0.0 0.050000 0 0 49 7 48 7 313951.343060 0.0 0.050000 0 0 50 7 49 7 319940.150900 0.0 0.050000 0 0 23 8 22 8 158268.969900 0.0 0.050000 ! 0 0 24 8 23 8 164263.679300 0.0 0.050000 0 0 28 8 27 8 188196.755300 0.0 0.050000 0 0 29 8 28 8 194179.623100 0.0 0.050000 0 0 26 9 25 9 182526.000000 0.0 0.050000 0 0 27 9 26 9 188372.195200 0.0 0.050000 0 0 28 9 27 9 194262.528100 0.0 0.050000 0 0 31 9 30 9 212073.850300 0.0 0.050000 0 0 33 9 32 9 224001.864600 0.0 0.050000 0 0 42 9 41 9 277814.546500 0.5 0.050000 0 0 42 10 41 10 277814.546500 -0.5 0.050000 0 0 45 9 44 9 295768.401100 0.5 0.050000 0 0 45 10 44 10 295768.401100 -0.5 0.050000 0 0 23 10 22 10 163934.261800 0.0 0.050000 ! 0 0 27 10 26 10 188159.409900 0.0 0.050000 0 0 28 10 27 10 194140.438600 0.0 0.050000 0 0 31 10 30 10 212052.845100 0.0 0.050000 0 0 33 10 32 10 223995.763500 0.0 0.050000 0 0 21 11 20 11 161471.656440 0.0 0.050000 0 0 26 11 25 11 190252.611400 0.0 0.050000 0 0 27 11 26 11 195636.613000 0.0 0.050000 0 0 30 11 29 11 212522.084900 0.0 0.050000 0 0 32 11 31 11 224193.082700 0.0 0.050000 0 0 41 11 40 11 277700.525500 0.0 0.050000 0 0 44 11 43 11 295620.278900 0.0 0.050000 0 0 48 11 47 11 319529.268200 0.0 0.050000 0 0 44 12 43 12 295620.278900 0.0 0.050000 ! 0 0 48 12 47 12 319529.268200 0.0 0.050000 0 0 22 12 21 12 161428.847300 0.0 0.050000 0 0 26 12 25 12 187712.215000 0.0 0.050000 0 0 27 12 26 12 193923.930100 0.0 0.050000 0 0 30 12 29 12 212103.892800 0.0 0.050000 0 0 32 12 31 12 224048.804200 0.0 0.050000 0 0 25 13 24 13 192464.697500 0.0 0.050000 0 0 29 13 28 13 215313.521000 0.0 0.050000 0 0 31 13 30 13 225813.270300 0.0 0.050000 0 0 40 13 39 13 277760.098900 0.0 0.050000 0 0 43 13 42 13 295595.953900 0.0 0.050000 0 0 22 14 21 14 162511.013600 0.0 0.050000 ! 0 0 31 14 30 14 223954.448200 0.0 0.050000 0 0 40 14 39 14 277743.064800 0.0 0.050000 0 0 43 14 42 14 295593.132500 0.0 0.050000 0 0 24 15 23 15 183328.287100 0.0 0.050000 0 0 25 15 24 15 192272.120700 0.0 0.050000 0 0 29 15 28 15 223451.791600 0.0 0.050000 0 0 39 15 38 15 278313.613500 0.0 0.050000 0 0 42 15 41 15 295838.071700 0.0 0.050000 0 0 46 15 45 15 319501.203200 0.0 0.050000 0 0 22 16 21 16 161913.584000 0.0 0.050000 ! 0 0 26 16 25 16 192643.293200 0.0 0.050000 0 0 28 16 27 16 207507.066500 0.0 0.050000 0 0 29 16 28 16 214697.254000 0.0 0.050000 0 0 42 16 41 16 295776.871300 0.0 0.050000 0 0 46 16 45 16 319495.088500 0.0 0.050000 0 0 22 17 21 17 162348.359800 0.0 0.050000 0 0 25 17 24 17 187319.202400 0.0 0.050000 0 0 28 17 27 17 214479.790800 0.0 0.050000 0 0 29 17 28 17 223513.862600 0.0 0.050000 0 0 37 17 36 17 276003.698500 0.0 0.050000 0 0 41 17 40 17 296997.339700 0.0 0.050000 0 0 42 17 41 17 302614.120060 0.0 0.050000 0 0 43 17 42 17 308322.993280 0.0 0.050000 0 0 44 17 43 17 314097.643180 0.0 0.050000 0 0 45 17 44 17 319918.641200 0.0 0.050000 0 0 26 18 25 18 191934.847600 0.0 0.050000 ! 0 0 26 19 25 19 192534.329870 0.0 0.050000 0 0 28 18 27 18 207490.227400 0.0 0.050000 0 0 29 18 28 18 215213.331400 0.0 0.050000 0 0 36 19 35 19 278803.444990 0.0 0.050000 0 0 38 18 37 18 277958.700400 0.0 0.050000 0 0 39 19 38 19 296520.081100 0.0 0.050000 0 0 41 18 40 18 296135.771500 0.0 0.050000 0 0 43 19 42 19 316341.634790 0.0 0.050000 0 0 44 19 43 19 321626.902200 0.0 0.050000 0 0 45 18 44 18 319803.339200 0.0 0.050000 0 0 25 21 24 21 183199.842700 0.0 0.050000 ! 0 0 25 20 24 20 183169.592050 0.0 0.050000 0 0 29 20 28 20 214210.318300 0.0 0.050000 0 0 29 21 28 21 214655.554160 0.0 0.050000 0 0 36 21 35 21 277021.596100 0.0 0.050000 0 0 41 21 40 21 316275.239630 0.0 0.050000 0 0 42 21 41 21 321941.700000 0.0 0.300000 0 0 43 20 42 20 314200.140160 0.0 0.050000 0 0 26 22 25 22 190001.367800 0.0 0.050000 ! 0 0 26 23 25 23 190006.145600 0.0 0.050000 0 0 29 22 28 22 213035.656100 0.0 0.050000 0 0 29 23 28 23 213082.215500 0.0 0.050000 0 0 37 22 36 22 275771.222500 0.0 0.050000 0 0 26 24 25 24 189354.809540 0.0 0.050000 ! 0 0 29 25 28 25 212107.761100 0.0 0.050000 0 0 22 26 21 26 159166.393760 0.0 0.050000 ! 0 0 26 26 25 26 188860.182200 0.0 0.050000 0 0 40 26 39 26 296826.353130 0.0 0.050000 0 0 42 27 41 27 314352.644840 0.0 0.050000 0 0 43 26 42 26 320782.487710 0.0 0.050000 0 0 43 27 42 27 323233.478550 0.0 0.050000 0 0 22 29 21 29 158931.507100 0.0 0.050000 ! 0 0 31 28 30 28 225887.742830 20.2 0.050000 0 0 31 29 30 29 225887.742830 -20.2 0.050000 0 0 22 31 21 31 158739.222570 0.0 0.050000 ! 0 0 26 31 25 31 188155.401420 0.0 0.050000 0 0 27 31 26 31 195552.658830 0.0 0.050000 0 0 31 31 30 31 225343.016270 0.0 0.050000 0 0 38 30 37 30 278438.354440 0.0 0.050000 0 0 38 31 37 31 278439.807660 0.0 0.050000 0 0 26 33 25 33 187894.398630 0.0 0.050000 ! 0 0 27 33 26 33 195260.879300 0.0 0.050000 0 0 31 33 30 33 224898.948230 0.0 0.050000 0 0 38 32 37 32 277573.218600 22.2 0.050000 0 0 38 33 37 33 277573.218600 -22.2 0.050000 0 0 43 32 42 32 316033.242710 0.0 0.050000 0 0 43 33 42 33 316037.831750 0.0 0.050000 0 0 22 35 21 35 158441.281870 0.0 0.050000 ! 0 0 26 35 25 35 187674.360820 0.0 0.050000 0 0 27 35 26 35 195015.325280 0.0 0.050000 0 0 31 35 30 35 224529.120230 0.0 0.050000 0 0 38 35 37 35 276870.193850 0.0 0.050000 0 0 43 34 42 34 314951.462270 22.3 0.050000 0 0 43 35 42 35 314951.462270 -22.3 0.050000 0 0 44 34 43 34 322654.225220 0.0 0.050000 0 0 44 35 43 35 322655.077890 0.0 0.050000 0 0 22 37 21 37 158322.261300 0.0 0.050000 ! 0 0 26 37 25 37 187485.393880 0.0 0.050000 0 0 27 37 26 37 194805.070470 0.0 0.050000 0 0 31 37 30 37 224215.367910 0.0 0.050000 0 0 38 37 37 37 276285.493500 0.0 0.050000 0 0 43 36 42 36 314069.526110 0.0 0.050000 0 0 44 36 43 36 321698.282980 21.1 0.050000 0 0 44 37 43 37 321698.282980 -21.1 0.050000 0 0 22 38 21 39 158217.253190 0.0 0.050000 ! 0 0 27 39 26 39 194622.165200 0.0 0.050000 0 0 31 39 30 39 223944.959620 0.0 0.050000 0 0 44 39 43 39 320904.005920 0.0 0.050000 0 0 26 41 25 41 187174.787990 0.0 0.050000 ! 0 0 27 41 26 41 194460.592280 0.0 0.050000 0 0 31 41 30 41 223708.448740 0.0 0.050000 0 0 38 41 37 41 275362.760270 0.0 0.050000 0 0 41 41 40 41 297719.101790 0.0 0.050000 0 0 44 40 43 40 320230.518210 0.0 0.050000 0 0 26 42 25 43 187043.779530 0.0 0.050000 ! 0 0 27 42 26 43 194316.053690 0.0 0.050000 0 0 31 42 30 43 223498.758130 0.0 0.050000 0 0 43 43 42 43 312167.769730 0.0 0.050000 0 0 44 42 43 42 319650.079670 0.0 0.050000 0 0 26 45 25 45 186924.632550 0.0 0.050000 ! 0 0 27 45 26 45 194184.922800 0.0 0.050000 0 0 31 45 30 45 223310.408830 0.0 0.050000 0 0 41 45 40 45 296840.113950 0.0 0.050000 0 0 42 45 41 45 304260.029720 0.0 0.050000 0 0 43 45 42 45 311694.006030 0.0 0.050000 0 0 30 46 29 46 215858.474800 0.0 0.050000 ! 0 0 43 47 42 47 311273.586540 0.0 0.050000 0 0 27 49 26 49 193952.467740 0.0 0.050000 ! 0 0 30 49 29 49 215713.605250 0.0 0.050000 0 0 42 49 41 49 303514.474750 0.0 0.050000 0 0 43 49 42 49 310896.604570 0.0 0.050000 0 0 27 50 26 50 193847.158830 0.0 0.050000 ! 0 0 41 50 40 50 295843.553490 0.0 0.050000 0 0 42 51 41 51 303193.961750 0.0 0.050000 0 0 30 52 29 52 215451.713630 0.0 0.050000 0 0 42 52 41 53 302900.153890 0.0 0.050000 0 0 30 54 29 54 215331.093100 0.0 0.050000 ! 0 0 42 55 41 55 302628.232400 0.0 0.050000 0 0 43 55 42 55 309952.560780 0.0 0.050000 0 0 24 6 23 5 158408.650500 0.0 0.050000 ! A-state, bR-types 0 0 25 6 24 5 164394.390900 0.0 0.050000 0 0 24 5 23 6 158391.525200 0.0 0.050000 0 0 25 5 24 6 164385.724800 0.0 0.050000 0 0 23 8 22 7 158656.421150 0.0 0.050000 0 0 24 8 23 7 164477.885000 0.0 0.050000 0 0 28 8 27 7 188214.345500 0.0 0.050000 0 0 29 8 28 7 194188.815200 0.0 0.050000 0 0 32 8 31 7 212136.037900 0.0 0.050000 0 0 24 7 23 8 164146.891500 0.0 0.050000 0 0 28 7 27 8 188187.466200 0.0 0.050000 0 0 29 7 28 8 194174.893300 0.0 0.050000 0 0 32 7 31 8 212134.359400 0.0 0.050000 0 0 20 10 19 9 158571.842270 0.0 0.050000 0 0 22 10 21 9 163974.537500 0.0 0.050000 0 0 27 10 26 9 188646.629600 0.0 0.050000 0 0 28 10 27 9 194414.945800 0.0 0.050000 0 0 31 10 30 9 212098.081800 0.0 0.050000 0 0 33 10 32 9 224008.643300 0.0 0.050000 0 0 27 9 26 10 187884.915800 0.0 0.050000 0 0 28 9 27 10 193988.061600 0.0 0.050000 0 0 31 9 30 10 212028.590500 0.0 0.050000 0 0 33 9 32 10 223988.942200 0.0 0.050000 0 0 12 13 11 10 158401.333400 0.0 0.050000 0 0 16 13 15 10 188658.130800 0.0 0.050000 0 0 18 12 17 11 187122.631990 0.0 0.050000 0 0 21 12 20 11 189138.458440 0.0 0.050000 0 0 22 12 21 11 189095.730850 0.0 0.050000 0 0 23 12 22 11 189333.663410 0.0 0.050000 0 0 25 12 24 11 191994.045010 0.0 0.050000 0 0 26 12 25 11 194757.303190 0.0 0.050000 0 0 30 12 29 11 213100.892320 0.0 0.050000 0 0 32 12 31 11 224379.462600 0.0 0.050000 0 0 41 12 40 11 277701.204700 0.0 0.050000 0 0 24 11 23 12 164287.607950 0.0 0.050000 0 0 30 11 29 12 211524.974910 0.0 0.050000 0 0 41 11 40 12 277699.279100 0.0 0.050000 0 0 15 14 14 13 192468.727210 0.0 0.050000 0 0 17 15 16 12 207011.728800 0.0 0.050000 0 0 18 15 17 12 214359.536400 0.0 0.050000 0 0 19 14 18 13 215978.076260 0.0 0.050000 0 0 23 14 22 13 224233.292060 0.0 0.050000 0 0 24 14 23 13 223727.891610 0.0 0.050000 0 0 30 14 29 13 225461.190780 0.0 0.050000 0 0 40 14 39 13 277780.867300 0.0 0.050000 0 0 43 14 42 13 295599.201100 0.0 0.050000 0 0 28 13 27 14 193422.638830 0.0 0.050000 0 0 40 13 39 14 277722.419600 0.0 0.050000 0 0 43 13 42 14 295589.926100 0.0 0.050000 0 0 9 16 8 15 163396.961500 0.0 0.050000 0 0 13 16 12 15 192032.081900 0.0 0.050000 0 0 13 17 12 14 192033.954370 0.0 0.050000 0 0 13 16 12 15 192032.081900 0.0 0.050000 0 0 16 16 15 15 213192.012700 0.0 0.050000 0 0 39 16 38 15 278740.785800 0.0 0.050000 0 0 42 16 41 15 295916.967900 0.0 0.050000 0 0 42 17 41 18 301286.803460 0.0 0.050000 0 0 46 16 45 15 319508.410300 0.0 0.050000 0 0 39 15 38 16 277582.023500 0.0 0.050000 0 0 42 15 41 16 295698.018300 0.0 0.050000 0 0 29 18 28 17 296713.328980 0.0 0.050000 0 0 30 18 29 17 296052.839910 0.0 0.050000 0 0 45 18 44 17 320074.145800 0.0 0.050000 0 0 14 20 13 19 225607.267670 0.0 0.050000 0 0 24 20 23 19 295646.535850 0.0 0.050000 0 0 28 21 27 18 323099.003060 0.0 0.050000 0 0 12 22 11 21 224429.103990 0.0 0.050000 0 0 22 22 21 21 295660.653170 0.0 0.050000 0 0 25 23 24 20 316481.184880 0.0 0.050000 0 0 26 23 25 20 323317.611520 0.0 0.050000 0 0 26 22 25 21 323254.912120 0.0 0.050000 0 0 23 24 22 23 316099.328230 17.7 0.050000 0 0 23 25 22 22 316099.328230 -17.7 0.050000 0 0 24 24 23 23 323122.902310 17.6 0.050000 0 0 24 25 23 22 323122.902310 -17.6 0.050000 0 0 21 27 20 24 315215.404230 0.0 0.050000 0 0 22 26 21 25 322329.488780 0.0 0.050000 0 0 14 28 13 27 278267.977510 0.0 0.050000 0 0 19 28 18 27 314123.565070 0.0 0.050000 0 0 20 28 19 27 321278.037610 0.0 0.050000 0 0 18 30 17 29 320124.622060 0.0 0.050000 0 0 36 12 36 10 162027.257750 0.0 0.050000 ! A-state, bQ-types 0 0 38 13 38 11 162640.147420 0.0 0.050000 0 0 43 13 43 11 192657.093720 0.0 0.050000 0 0 45 12 45 10 214887.197770 0.0 0.050000 0 0 40 16 40 14 162808.298990 0.0 0.050000 ! 0 0 44 16 44 14 187296.563550 0.0 0.050000 0 0 45 16 45 14 193345.657260 0.0 0.050000 0 0 42 18 42 16 162328.150300 0.0 0.050000 ! 0 0 46 18 46 16 187355.300300 0.0 0.050000 0 0 47 18 47 16 193530.115210 0.0 0.050000 0 0 50 18 50 16 211858.518380 0.0 0.050000 0 0 52 18 52 16 223937.260250 0.0 0.050000 0 0 17 27 17 25 163990.147300 0.0 0.050000 ! 0 0 18 26 18 24 163828.409200 0.0 0.050000 0 0 19 26 19 24 163638.896400 0.0 0.050000 0 0 20 26 20 24 163418.346500 0.0 0.050000 0 0 21 26 21 24 163163.247600 0.0 0.050000 0 0 22 26 22 24 162869.285700 0.0 0.050000 0 0 23 27 23 25 162532.654070 7.4 0.050000 0 0 23 26 23 24 162532.654070 -7.4 0.050000 0 0 24 27 24 25 162148.725410 7.8 0.050000 0 0 24 26 24 24 162148.725410 -7.8 0.050000 0 0 25 27 25 25 161712.413980 8.1 0.050000 0 0 25 26 25 24 161712.413980 -8.1 0.050000 0 0 30 26 30 24 158530.108070 0.0 0.050000 0 0 39 28 39 26 163386.853960 0.0 0.050000 ! 0 0 40 28 40 26 161773.831180 0.0 0.050000 0 0 42 28 42 26 158343.092070 0.0 0.050000 0 0 20 31 20 29 190182.755170 0.0 0.050000 ! 0 0 21 31 21 29 190014.664970 0.0 0.050000 0 0 22 31 22 29 189822.399100 0.0 0.050000 0 0 23 31 23 29 189603.385000 0.0 0.050000 0 0 26 31 26 29 188759.565210 0.0 0.050000 0 0 27 31 27 29 188406.028480 0.0 0.050000 0 0 28 31 28 29 188010.647640 0.0 0.050000 0 0 29 31 29 29 187569.741690 0.0 0.050000 0 0 30 31 30 29 187079.178020 0.0 0.050000 0 0 49 30 49 28 163033.393680 0.0 0.050000 ! 0 0 50 30 50 28 161982.055680 0.0 0.050000 0 0 51 30 51 28 161457.328160 0.0 0.050000 0 0 52 30 52 28 161588.895530 0.0 0.050000 0 0 53 30 53 28 162484.555250 0.0 0.050000 0 0 39 33 39 31 194877.340500 0.0 0.050000 ! 0 0 41 33 41 31 192684.505490 0.0 0.050000 0 0 43 33 43 31 190016.904200 0.0 0.050000 0 0 25 35 25 33 215991.148020 0.0 0.050000 ! 0 0 26 35 26 33 215771.011110 0.0 0.050000 0 0 27 35 27 33 215525.480280 0.0 0.050000 0 0 28 35 28 33 215252.358890 0.0 0.050000 0 0 29 35 29 33 214949.467370 0.0 0.050000 0 0 30 35 30 33 214614.448670 0.0 0.050000 0 0 31 35 31 33 214244.618360 0.0 0.050000 0 0 32 35 32 33 213837.336030 0.0 0.050000 0 0 33 35 33 33 213389.536280 0.0 0.050000 0 0 34 35 34 33 212898.141580 0.0 0.050000 0 0 35 35 35 33 212359.770770 0.0 0.050000 0 0 36 35 36 33 211770.683610 0.0 0.050000 0 0 36 37 36 35 225789.985760 0.0 0.050000 ! 0 0 37 37 37 35 225252.654600 0.0 0.050000 0 0 38 37 38 35 224667.922570 0.0 0.050000 0 0 39 37 39 35 224032.190040 0.0 0.050000 0 0 39 45 39 43 279435.831180 0.0 0.050000 ! 0 0 40 45 40 43 279053.003910 0.0 0.050000 0 0 42 45 42 43 278199.843610 0.0 0.050000 0 0 43 45 43 43 277726.055360 0.0 0.050000 0 0 44 45 44 43 277218.389000 0.0 0.050000 0 0 45 45 45 43 276674.751370 0.0 0.050000 0 0 46 45 46 43 276093.108110 0.0 0.050000 0 0 47 45 47 43 275471.114870 0.0 0.050000 0 0 27 51 27 49 322129.533260 0.0 0.050000 ! 0 0 28 51 28 49 322015.021820 0.0 0.050000 0 0 29 51 29 49 321890.571310 0.0 0.050000 0 0 30 50 30 49 321755.695650 0.0 0.050000 0 0 31 50 31 49 321609.496750 0.0 0.050000 0 0 32 51 32 49 321451.502430 0.0 0.050000 0 0 33 50 33 49 321281.047920 0.0 0.050000 0 0 34 50 34 49 321097.220960 0.0 0.050000 0 0 37 51 37 49 320458.029160 0.0 0.050000 0 0 38 50 38 49 320213.003540 0.0 0.050000 0 0 39 51 39 49 319950.567110 0.0 0.050000 0 0 48 51 48 49 316636.578310 0.0 0.050000 0 0 49 51 49 49 316141.368900 0.0 0.050000 0 0 50 51 50 49 315616.376540 0.0 0.050000 0 0 51 51 51 49 315058.955330 0.0 0.050000 0 0 52 51 52 49 314468.452900 0.0 0.050000 0 0 18 31 17 29 320124.620610 0.0 0.050000 ! A-state, nominal cR-types 1 0 2 1 1 1 14144.280000 0.0 0.100000 ! Scappini,Mader,Dreizler, Z.Nat. 31a,1398(1976) 1 0 2 2 1 1 19163.840000 0.0 0.100000 1 0 2 1 1 2 8212.340000 0.0 0.100000 1 0 2 3 2 1 8592.200000 0.0 0.100000 1 0 3 2 2 2 19663.180000 0.0 0.100000 1 0 3 1 2 1 20870.110000 0.0 0.100000 1 0 3 2 2 1 24682.460000 0.0 0.100000 1 0 3 1 2 2 15850.360000 0.0 0.100000 1 0 3 3 3 1 10788.190000 0.0 0.100000 1 0 4 2 3 2 26049.690000 0.0 0.100000 1 0 4 1 3 1 27248.200000 0.0 0.100000 1 0 4 2 3 1 29862.040000 0.0 0.100000 1 0 4 1 3 2 23435.900000 0.0 0.100000 1 0 5 2 4 2 32349.620000 0.0 0.100000 1 0 5 1 4 1 33326.940000 0.0 0.100000 1 0 5 2 4 1 34963.420000 0.0 0.100000 1 0 5 1 4 2 30713.100000 0.0 0.100000 1 0 26 1 25 1 158894.505700 0.5 0.050000 ! IFPAN MMW, E-state, aR-types 1 0 26 2 25 2 158894.505700 -0.5 0.050000 1 0 30 1 29 1 182888.109500 0.0 0.050000 1 0 31 1 30 1 188886.007500 0.0 0.050000 1 0 32 1 31 1 194883.732800 0.0 0.050000 1 0 35 1 34 1 212875.451600 0.0 0.050000 1 0 37 1 36 1 224868.767300 0.0 0.050000 1 0 46 1 45 1 278825.431900 0.0 0.050000 1 0 49 1 48 1 296805.492600 0.0 0.050000 1 0 53 1 52 1 320774.194000 0.0 0.050000 1 0 25 3 24 3 158664.957700 0.5 0.050000 ! 1 0 25 4 24 4 158664.957700 -0.5 0.050000 1 0 29 3 28 3 182653.091800 0.5 0.050000 1 0 29 4 28 4 182653.091800 -0.5 0.050000 1 0 30 3 29 3 188649.892600 0.5 0.050000 1 0 30 4 29 4 188649.892600 -0.5 0.050000 1 0 31 3 30 3 194646.645100 0.5 0.050000 1 0 31 4 30 4 194646.645100 -0.5 0.050000 1 0 34 3 33 3 212635.851500 0.0 0.050000 1 0 36 3 35 3 224627.584200 0.0 0.050000 1 0 45 3 44 3 278578.737300 0.0 0.050000 1 0 48 3 47 3 296557.181200 0.0 0.050000 1 0 52 3 51 3 320523.772900 0.0 0.050000 1 0 24 5 23 5 158487.994100 0.0 0.050000 ! 1 0 25 5 24 5 164476.140200 0.0 0.050000 1 0 29 5 28 5 188441.441500 0.5 0.050000 1 0 29 6 28 6 188441.441500 -0.5 0.050000 1 0 30 5 29 5 194434.382100 0.5 0.050000 1 0 30 6 29 6 194434.382100 -0.5 0.050000 1 0 33 5 32 5 212414.418800 0.5 0.050000 1 0 33 6 32 6 212414.418800 -0.5 0.050000 1 0 35 5 34 5 224401.433900 0.5 0.050000 1 0 35 6 34 6 224401.433900 -0.5 0.050000 1 0 44 5 43 5 278337.812200 0.0 0.050000 1 0 47 5 46 5 296312.674800 0.0 0.050000 1 0 51 5 50 5 320275.092900 0.0 0.050000 1 0 25 6 24 6 164473.545200 0.0 0.050000 ! 1 0 23 7 22 7 158555.275500 0.0 0.050000 1 0 24 7 23 7 164474.628000 0.0 0.050000 1 0 28 7 27 7 188316.998300 0.0 0.050000 1 0 29 7 28 7 194295.233500 0.0 0.050000 1 0 34 7 33 7 224217.203600 0.0 0.050000 1 0 23 8 22 8 158387.773700 0.0 0.050000 1 0 24 8 23 8 164380.595000 0.0 0.050000 1 0 28 8 27 8 188308.993700 0.0 0.050000 1 0 29 8 28 8 194291.035000 0.0 0.050000 1 0 34 8 33 8 224217.203600 0.0 0.050000 1 0 43 7 42 7 278116.139000 0.5 0.050000 1 0 43 8 42 8 278116.139000 -0.5 0.050000 1 0 46 7 45 7 296083.317000 0.0 0.050000 1 0 50 7 49 7 320037.400800 0.0 0.050000 1 0 26 9 25 9 182658.467400 0.0 0.050000 ! 1 0 27 9 26 9 188505.738900 0.0 0.050000 1 0 28 9 27 9 194396.648300 0.0 0.050000 1 0 31 9 30 9 212206.778900 0.0 0.050000 1 0 33 9 32 9 224133.003000 0.0 0.050000 1 0 23 10 22 10 164094.544200 0.0 0.050000 1 0 27 10 26 10 188301.080100 0.0 0.050000 1 0 28 10 27 10 194279.641400 0.0 0.050000 1 0 31 10 30 10 212186.942800 0.0 0.050000 1 0 33 10 32 10 224127.250500 0.0 0.050000 1 0 42 9 41 9 277936.419300 0.5 0.050000 1 0 42 10 41 10 277936.419300 -0.5 0.050000 1 0 45 9 44 9 295887.176700 0.5 0.050000 1 0 45 10 44 10 295887.176700 -0.5 0.050000 1 0 49 9 48 9 319824.271300 0.0 0.050000 1 0 30 11 29 11 212667.223080 0.0 0.050000 ! 1 0 32 11 31 11 224340.837700 0.0 0.050000 1 0 22 12 21 12 161686.492680 0.0 0.050000 1 0 26 12 25 12 187902.766840 0.0 0.050000 1 0 27 12 26 12 194104.799330 0.0 0.050000 1 0 30 12 29 12 212265.395580 0.0 0.050000 1 0 32 12 31 12 224203.306030 0.0 0.050000 1 0 41 12 40 12 277838.659870 31.2 0.050000 1 0 41 11 40 11 277838.659870 -31.2 0.050000 1 0 44 12 43 12 295754.500630 31.1 0.050000 1 0 44 11 43 11 295754.500630 -31.1 0.050000 1 0 48 11 47 11 319657.949170 30.2 0.050000 1 0 48 12 47 12 319657.949170 -30.2 0.050000 1 0 40 13 39 13 277911.210060 0.0 0.050000 1 0 43 13 42 13 295742.175260 0.0 0.050000 1 0 26 14 25 14 191810.275000 0.0 0.050000 ! 1 0 29 14 28 14 211667.352300 0.0 0.050000 1 0 31 14 30 14 224148.065500 0.0 0.050000 1 0 40 14 39 14 277895.251900 0.0 0.050000 1 0 43 14 42 14 295739.601600 0.0 0.050000 1 0 47 14 46 14 319575.209790 29.8 0.050000 1 0 47 13 46 13 319575.209790 -29.8 0.050000 1 0 25 15 24 15 192648.318020 0.0 0.050000 1 0 29 15 28 15 223684.833890 0.0 0.050000 1 0 39 15 38 15 278464.479000 0.0 0.050000 1 0 42 15 41 15 295990.192500 0.0 0.050000 1 0 46 15 45 15 319647.051500 0.0 0.050000 1 0 22 16 21 16 162479.181630 0.0 0.050000 ! 1 0 26 16 25 16 193177.753700 0.0 0.050000 1 0 29 16 28 16 215015.151520 0.0 0.050000 1 0 39 16 38 16 278175.807720 0.0 0.050000 1 0 42 16 41 16 295932.873710 0.0 0.050000 1 0 46 16 45 16 319641.240500 0.0 0.050000 1 0 37 17 36 17 276104.461250 0.0 0.050000 ! 1 0 41 17 40 17 297128.899170 0.0 0.050000 1 0 44 17 43 17 314241.366760 0.0 0.050000 1 0 45 17 44 17 320062.879220 0.0 0.050000 1 0 22 18 21 18 161403.459820 0.0 0.050000 ! 1 0 26 18 25 18 192600.774870 0.0 0.050000 1 0 29 18 28 18 215821.338280 0.0 0.050000 1 0 30 18 29 18 223340.130260 0.0 0.050000 1 0 38 18 37 18 278167.748810 0.0 0.050000 1 0 41 18 40 18 296309.119560 0.0 0.050000 1 0 44 18 43 18 314057.669950 0.0 0.050000 1 0 45 18 44 18 319954.847160 0.0 0.050000 1 0 39 19 38 19 296628.290250 0.0 0.050000 ! 1 0 43 19 42 19 316432.314100 0.0 0.000000 # excluded 1 0 44 19 43 19 321730.371410 0.0 0.000000 # excluded 1 0 29 20 28 20 214856.162720 0.0 0.050000 ! 1 0 37 20 36 20 275501.097860 0.0 0.050000 1 0 40 20 39 20 295710.862180 0.0 0.050000 1 0 43 20 42 20 314383.278430 0.0 0.050000 1 0 25 21 24 21 183339.392530 0.0 0.050000 1 0 29 21 28 21 214685.415360 0.0 0.000000 # excluded 1 0 25 22 24 22 182771.884250 0.0 0.050000 ! 1 0 29 22 28 22 213490.601780 0.0 0.050000 1 0 37 22 36 22 276229.451310 0.0 0.050000 1 0 25 23 24 23 182531.341940 0.0 0.050000 1 0 26 23 25 23 190136.530250 0.0 0.050000 1 0 29 23 28 23 213223.087550 0.0 0.050000 1 0 26 25 25 25 189456.605030 0.0 0.050000 ! 1 0 29 25 28 25 212232.943330 0.0 0.050000 1 0 37 25 36 25 275356.002600 0.0 0.000000 # excluded 1 0 42 25 41 25 321047.784300 0.0 0.050000 1 0 26 24 25 24 189716.051140 0.0 0.050000 ! 1 0 29 24 28 24 212512.203510 0.0 0.050000 1 0 37 24 36 24 275258.529570 0.0 0.000000 # excluded 1 0 42 24 41 24 314172.439020 0.0 0.050000 1 0 43 24 42 24 321671.129400 0.0 0.050000 1 0 26 27 25 27 188932.920390 0.0 0.050000 ! 1 0 40 27 39 27 297462.036530 0.0 0.000000 # excluded 1 0 40 26 39 26 297485.970920 0.0 0.000000 # excluded 1 0 22 29 21 29 158958.461770 0.0 0.050000 ! 1 0 26 29 25 29 188514.558380 0.0 0.050000 1 0 31 29 30 29 225961.158250 0.0 0.050000 1 0 43 29 42 29 319591.643600 0.0 0.000000 # excluded 1 0 26 28 25 28 188798.236700 0.0 0.050000 1 0 40 28 39 28 295735.208900 0.0 0.050000 1 0 43 28 42 28 319668.073730 0.0 0.050000 1 0 26 31 25 31 188171.299860 0.0 0.050000 ! 1 0 27 31 26 31 195572.471060 0.0 0.050000 1 0 31 31 30 31 225382.618850 0.0 0.050000 1 0 26 30 25 30 188466.553860 0.0 0.050000 1 0 31 30 30 30 225712.843280 0.0 0.050000 1 0 38 30 37 30 278881.515570 0.0 0.050000 1 0 22 32 21 32 158826.656490 0.0 0.050000 ! 1 0 27 32 26 32 195566.483570 0.0 0.050000 1 0 31 32 30 32 225248.439150 0.0 0.050000 1 0 38 32 37 32 277990.647160 0.0 0.050000 1 0 22 33 21 33 158558.169630 0.0 0.050000 1 0 26 33 25 33 187882.745230 0.0 0.050000 1 0 27 33 26 33 195252.223130 0.0 0.050000 1 0 31 33 30 33 224905.793140 0.0 0.050000 1 0 43 33 42 33 316126.756910 0.0 0.050000 1 0 26 34 25 34 187951.357350 0.0 0.050000 ! 1 0 27 34 26 34 195302.879720 0.0 0.050000 1 0 38 34 37 34 277263.205430 0.0 0.050000 1 0 26 35 25 35 187635.416350 0.0 0.050000 1 0 27 35 26 35 194978.419630 0.0 0.050000 1 0 31 35 30 35 224504.045850 0.0 0.050000 1 0 38 35 37 35 276880.832350 0.0 0.050000 1 0 22 37 21 37 158255.684920 0.0 0.050000 ! 1 0 26 37 25 37 187419.641370 0.0 0.050000 1 0 27 37 26 37 194740.566190 0.0 0.050000 1 0 31 37 30 37 224159.116730 0.0 0.050000 1 0 38 37 37 37 276258.920840 0.0 0.050000 1 0 43 37 42 37 314076.074480 0.0 0.050000 1 0 44 37 43 37 321712.646690 0.0 0.050000 1 0 22 36 21 36 158540.547840 0.0 0.050000 1 0 26 36 25 36 187744.297600 0.0 0.050000 1 0 27 36 26 36 195073.953790 0.0 0.050000 1 0 31 36 30 36 224523.356590 0.0 0.050000 1 0 26 39 25 39 187228.363100 0.0 0.050000 ! 1 0 27 39 26 39 194530.175690 0.0 0.050000 1 0 31 39 30 39 223858.038540 0.0 0.050000 1 0 38 39 37 39 275727.373060 0.0 0.050000 1 0 44 39 43 39 320878.211480 0.0 0.050000 1 0 26 41 25 41 187056.483860 0.0 0.050000 ! 1 0 27 41 26 41 194341.800420 0.0 0.050000 1 0 31 41 30 41 223591.549100 0.0 0.050000 1 0 38 41 37 41 275265.457180 0.0 0.050000 1 0 41 41 40 41 297636.668480 0.0 0.050000 1 0 44 41 43 41 320166.512500 0.0 0.050000 1 0 31 40 30 40 223971.616430 0.0 0.050000 1 0 38 40 37 40 275681.007720 0.0 0.050000 1 0 41 40 40 40 298057.236510 0.0 0.050000 1 0 44 40 43 40 320584.829570 0.0 0.050000 1 0 24 5 23 6 158477.192900 0.0 0.050000 ! E-state, bR-types 1 0 25 5 24 6 164470.651000 0.0 0.050000 1 0 24 6 23 5 158493.539600 0.0 0.050000 1 0 25 6 24 5 164479.004700 0.0 0.050000 1 0 23 8 22 7 158760.865100 0.0 0.000000 # excluded 1 0 28 8 27 7 188325.632100 0.0 0.050000 1 0 29 8 28 7 194299.668000 0.0 0.050000 1 0 23 7 22 8 158181.957600 0.0 0.050000 1 0 24 7 23 8 164268.896300 0.0 0.050000 1 0 28 7 27 8 188300.340500 0.0 0.050000 1 0 29 7 28 8 194286.602100 0.0 0.050000 1 0 26 10 25 9 183124.978200 0.0 0.000000 # excluded 1 0 27 10 26 9 188767.541300 0.0 0.000000 # excluded 1 0 28 10 27 9 194541.495300 0.0 0.050000 1 0 31 10 30 9 212229.629400 0.0 0.050000 1 0 33 10 32 9 224139.359000 0.0 0.050000 1 0 23 9 22 10 161728.372400 0.0 0.050000 1 0 27 9 26 10 188039.202600 0.0 0.050000 1 0 28 9 27 10 194134.819600 0.0 0.050000 1 0 31 9 30 10 212164.114800 0.0 0.050000 1 0 33 9 32 10 224120.916400 0.0 0.050000 1 0 25 12 24 11 191929.305400 0.0 0.050000 1 0 26 12 25 11 194748.027000 0.0 0.000000 # excluded 1 0 30 12 29 11 213217.851600 0.0 0.000000 # excluded 1 0 32 12 31 11 224516.869600 0.0 0.050000 1 0 41 12 40 11 277839.664200 0.0 0.050000 1 0 30 11 29 12 211714.413200 0.0 0.050000 1 0 32 11 31 12 224027.157000 0.0 0.050000 1 0 40 14 39 13 277930.351000 0.0 0.050000 1 0 43 14 42 13 295745.115400 0.0 0.050000 1 0 40 13 39 14 277876.157300 0.0 0.050000 1 0 43 13 42 14 295736.638300 0.0 0.050000 1 0 39 16 38 15 278865.674100 0.0 0.050000 1 0 42 16 41 15 296063.582200 0.0 0.050000 1 0 46 16 45 15 319653.599000 0.0 0.050000 1 0 46 15 45 16 319634.637000 0.0 0.050000 1 0 42 15 41 16 295859.572100 0.0 0.050000 1 0 39 15 38 16 277774.738800 0.0 0.050000 1 0 45 18 44 17 320207.432400 0.0 0.050000 1 0 31 5 31 3 163798.321680 0.0 0.050000 ! E-state, bQ-types 1 0 35 5 35 3 186892.645950 0.0 0.050000 1 0 36 5 36 3 192659.960670 0.0 0.050000 1 0 36 12 36 10 162946.072330 0.0 0.050000 ! 1 0 45 12 45 10 215948.079480 0.0 0.050000 1 0 38 13 38 11 163525.979620 0.0 0.050000 1 0 42 13 42 11 187636.475170 0.0 0.050000 1 0 43 13 43 11 193597.368540 0.0 0.050000 1 0 42 14 42 12 187641.681490 0.0 0.050000 ! 1 0 43 14 43 12 193600.188230 0.0 0.050000 1 0 17 26 17 24 164078.823660 0.0 0.050000 ! 1 0 18 26 18 24 163907.647770 0.0 0.050000 1 0 19 26 19 24 163708.019310 0.0 0.050000 1 0 20 26 20 24 163476.159620 0.0 0.050000 1 0 21 26 21 24 163208.857240 0.0 0.050000 1 0 22 26 22 24 162901.986720 0.0 0.050000 1 0 23 26 23 24 162551.352610 0.0 0.050000 1 0 21 27 21 25 163769.327810 0.0 0.050000 1 0 22 27 22 25 163451.429830 0.0 0.050000 1 0 23 27 23 25 163089.395140 0.0 0.050000 1 0 24 27 24 25 162678.705990 0.0 0.050000 1 0 25 27 25 25 162214.398410 0.0 0.050000 1 0 26 27 26 25 161690.522380 0.0 0.050000 1 0 24 30 24 28 189453.197360 0.0 0.050000 ! 1 0 25 30 25 28 189157.226840 0.0 0.050000 1 0 26 30 26 28 188825.634160 0.0 0.050000 1 0 27 30 27 28 188454.786970 0.0 0.050000 1 0 29 30 29 28 187581.691860 0.0 0.050000 1 0 30 30 30 28 187071.634600 0.0 0.050000 1 0 23 31 23 29 190222.227220 0.0 0.050000 1 0 24 31 24 29 189948.246340 0.0 0.050000 1 0 25 31 25 29 189640.998550 0.0 0.050000 1 0 26 31 26 29 189297.660820 0.0 0.050000 1 0 29 31 29 29 188017.012900 0.0 0.050000 1 0 30 31 30 29 187493.886780 0.0 0.050000 1 0 31 31 31 29 186915.301170 0.0 0.050000 1 0 26 34 26 32 215928.055690 0.0 0.050000 ! 1 0 27 34 27 32 215664.489100 0.0 0.050000 1 0 28 34 28 32 215372.668670 0.0 0.050000 1 0 29 34 29 32 215050.602310 0.0 0.050000 1 0 31 34 31 32 214305.199620 0.0 0.050000 1 0 32 34 32 32 213876.700670 0.0 0.050000 1 0 33 34 33 32 213407.249780 0.0 0.050000 1 0 34 34 34 32 212893.670410 0.0 0.050000 1 0 36 34 36 32 211719.985600 0.0 0.050000 1 0 28 35 28 33 215793.391570 0.0 0.050000 1 0 29 35 29 33 215460.418220 0.0 0.050000 1 0 30 35 30 33 215094.318150 0.0 0.050000 1 0 31 35 31 33 214692.593080 0.0 0.050000 1 0 32 35 32 33 214252.397150 0.0 0.050000 1 0 33 35 33 33 213770.819560 0.0 0.050000 1 0 16 17 15 15 213894.258330 0.0 0.050000 ! nominal cR-types 1 0 16 16 15 14 213316.970030 0.0 0.050000 1 0 23 19 22 17 275303.070060 0.0 0.050000 1 0 14 20 13 18 225781.216920 0.0 0.050000 1 0 21 21 20 19 275815.113200 0.0 0.050000 1 0 21 20 20 18 275383.177900 0.0 0.050000 1 0 24 21 23 19 296328.715090 0.0 0.050000 1 0 25 20 24 18 302630.127840 0.0 0.050000 1 0 25 21 24 19 302992.594240 0.0 0.050000 1 0 27 21 26 19 315860.321110 0.0 0.050000 1 0 27 20 26 18 315707.058270 0.0 0.050000 1 0 12 23 11 21 225192.263980 0.0 0.050000 1 0 12 22 11 20 224625.469980 0.0 0.050000 1 0 25 22 24 20 316723.061030 0.0 0.050000 1 0 21 25 20 23 302631.517920 0.0 0.050000 1 0 23 24 22 22 316399.167930 0.0 0.050000 1 0 23 24 22 22 316399.168710 0.0 0.050000 1 0 24 24 23 22 323422.564150 0.0 0.050000 1 0 19 26 18 24 301270.316900 0.0 0.050000 1 0 21 26 20 24 315548.195720 0.0 0.050000 1 0 21 27 20 25 315891.121180 0.0 0.050000 1 0 22 26 21 24 322663.930550 0.0 0.050000 1 0 22 27 21 25 322986.655190 0.0 0.050000 1 0 14 29 13 27 279064.035200 0.0 0.000000 # excluded 1 0 14 28 13 26 278610.610640 0.0 0.000000 # excluded 1 0 20 29 19 27 321980.263770 0.0 0.050000 1 0 20 28 19 26 321644.444080 0.0 0.050000 -1 0 0 0 0 0 0.0 0.0 0.0 /////////////////////////////////////////////////////////////////////////////////////////////// As taken over from LP with minmum corrections: forced gs rho and theta, also all sextics /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 6 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 0 33.213 0 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10193.70 4149.45 3000.685 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 6.000000000E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -100.000000000E+00 1 1 0 -1 0 0 1 -30.000000000E-00 1 1 0 -1 1 0 0 -60.000000000E+00 1 1 0 1 0 0 2 -6.000000000E-00 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 0.840000000E-00 1 1 0 1 0 2 2 1.000000000E-36 0 1 0 1 0 4 0 -30.000000000E-06 1 1 0 1 2 0 0 600.000000000E-03 1 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 4 0 0 30.000000000E-06 1 1 0 1 4 0 2 -8.000000000E-09 1 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 -400.000000000E-03 1 2 0 1 0 2 2 300.000000000E-06 1 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 302 = 34.40043 Lines fitted = 281 MICROWAVE RMS = 0.420661 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 7.496851 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 302: 34.4 328: 31.0 120: 29.7 283: 28.5 286: -23.6 189: 23.0 105: -22.1 282: 19.7 188: 19.1 240: -18.3 313: -17.9 10: 17.7 115: 17.6 187: 17.3 284: 16.6 92: -16.3 254: -15.4 104: -15.3 225: -15.0 239: -14.2 329: 14.1 226: -13.9 260: -13.6 333: -13.3 324: 13.1 224: -13.1 179: 12.6 48: -12.5 325: -12.2 308: 12.1 273: 11.9 9: 11.9 167: 11.7 96: 11.6 314: -11.1 37: -11.1 102: 11.0 237: -10.9 186: 10.9 185: 10.2 252: -10.0 184: 10.0 149: 9.7 108: 9.6 214: -9.6 266: -9.3 250: -9.2 86: 9.2 183: 9.1 182: 8.9 19 SINGULAR VALUES USED OUT OF 19, STANDARD DEVIATION = 0.77639266D+01 281 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR RHO1 40.462000000E-03 RHO2 0.000000000E+00 BETA1 33.213000000E+00 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 1 A 10.193155686E+03 28.4155E-03 A /MHz 10193.155(28) 1 2 B 4.149339614E+03 7.8436E-03 B /MHz 4149.3396(78) 1 3 C 3.000682707E+03 2.0595E-03 C /MHz 3000.6827(20) 1 4 DELTA J 766.674740631E-03 3.2886E-03 DELTA J /kHz 0.7666(32) 1 5 DELTA JK 19.362229742E+00 47.2789E-03 DELTA JK /kHz 19.362(47) 1 DELTA K -6.653000000E+00 1 6 DDELTA J 241.284550548E-03 1.7064E-03 DDELTA J /kHz 0.2412(17) 1 DDELTA K 10.426600000E+00 1 PHI J 413.000000000E-06 1 PHI JK 176.800000000E-03 1 PHI KJ -372.000000000E-03 1 PHI K 254.100000000E-03 1 PPHI J 218.000000000E-06 1 PPHI JK 92.500000000E-03 1 PPHI K 439.000000000E-03 1 7 1 0 1 0 0 0 3.059124358E+03 16.7210E+00 eps_10 /MHz 3059.(16) 1 8 2 0 1 0 0 0 44.084534262E+00 1.6189E+00 eps_20 /MHz 44.0(16) 1 9 1 0-1 0 0 1 16.371691853E+00 876.7055E-03 B010_10 /MHz 16.37(87) 1 10 1 0-1 1 0 0 2.464090096E+00 408.2934E-03 B001_10 /MHz 2.46(40) 1 11 1 0 1 0 0 2 585.636633872E-03 41.0305E-03 B020_10 /kHz 585.(41) 1 1 0 1 0 0 4 1.000000000E-36 1 12 1 0 1 0 2 0 -76.919680252E-03 6.6614E-03 B200_10 /kHz -76.9(66) 1 1 0 1 0 2 2 1.000000000E-36 1 13 1 0 1 0 4 0 -20.920420664E-06 1.0152E-06 B400_10 /Hz -20.9(10) 1 14 1 0 1 2 0 0 -87.530966510E-03 3.9883E-03 B002_10 /kHz -87.5(39) 1 15 1 0 1 2 0 2 49.440189307E-06 37.2439E-06 B022_10 /Hz 49.(37) 1 1 0 1 2 2 0 1.000000000E-36 1 16 1 0 1 4 0 0 9.705081543E-06 645.4659E-09 B004_10 /Hz 9.70(64) 1 17 1 0 1 4 0 2 40.556803767E-09 7.7585E-09 B024_10 /mHz 40.5(77) 1 2 0 1 0 0 2 1.000000000E-36 1 18 2 0 1 0 2 0 -56.896324747E-03 2.9857E-03 B200_20 /kHz -56.8(29) 1 19 2 0 1 0 2 2 -261.280761977E-06 21.4642E-06 B220_20 /Hz -261.(21) /////////////////////////////////////////////////////////////////////////////////////////////// intermediate during straightening out /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 5 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 0 33.213 0 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.30 4149.45 3000.685 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 1 0 1 0 0 0 6.000000000E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -100.000000000E+00 1 1 0 -1 0 0 1 -30.000000000E-00 1 1 0 -1 1 0 0 -60.000000000E+00 1 1 0 1 0 0 2 -6.000000000E-00 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 0.840000000E-00 1 1 0 1 0 2 2 1.000000000E-36 0 1 0 1 0 4 0 -30.000000000E-06 1 1 0 1 2 0 0 600.000000000E-03 1 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 4 0 0 30.000000000E-06 1 1 0 1 4 0 2 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 -400.000000000E-03 1 2 0 1 0 2 2 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 221 = 10.83818 Lines fitted = 216 MICROWAVE RMS = 0.142025 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.529510 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 221: 10.8 278: -8.4 235: 8.1 283: -7.9 279: 7.7 112: -7.7 270: 7.1 111: -7.1 291: 6.5 116: 5.8 292: -5.8 222: 5.6 151: 5.5 252: -5.3 258: 5.2 115: 5.2 110: -5.0 90: 4.8 161: -4.7 160: -4.7 285: 4.3 91: 4.2 82: -4.0 284: -3.9 193: 3.4 218: -3.3 219: -3.2 83: -3.2 267: -3.2 231: 3.1 109: -3.1 67: -2.8 97: -2.8 76: 2.8 246: -2.8 275: 2.8 191: 2.8 142: -2.8 146: 2.8 107: -2.8 114: 2.7 68: -2.7 236: 2.7 10: 2.7 192: 2.7 79: 2.6 220: 2.6 256: 2.5 229: -2.5 293: -2.4 18 SINGULAR VALUES USED OUT OF 18, STANDARD DEVIATION = 0.26419872D+01 216 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR RHO1 40.462000000E-03 RHO2 0.000000000E+00 BETA1 33.213000000E+00 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 1 A 10.193824242E+03 33.5760E-03 A /MHz 10193.824(33) 1 2 B 4.149287253E+03 5.7511E-03 B /MHz 4149.2872(57) 1 3 C 3.000684716E+03 833.7444E-06 C /MHz 3000.68471(83) 1 4 DELTA J 725.960026049E-03 3.8057E-03 DELTA J /kHz 0.7259(38) 1 5 DELTA JK 19.894748882E+00 81.0708E-03 DELTA JK /kHz 19.894(81) 1 DELTA K -6.653000000E+00 1 6 DDELTA J 221.866004628E-03 1.9251E-03 DDELTA J /kHz 0.2218(19) 1 7 DDELTA K 10.291455373E+00 20.3854E-03 DDELTA K /kHz 10.291(20) 1 PHI J 413.000000000E-06 1 PHI JK 176.800000000E-03 1 PHI KJ -372.000000000E-03 1 PHI K 254.100000000E-03 1 PPHI J 218.000000000E-06 1 PPHI JK 92.500000000E-03 1 PPHI K 439.000000000E-03 1 8 1 0 1 0 0 0 2.993670120E+03 16.4937E+00 eps_10 /MHz 2993.(16) 1 9 2 0 1 0 0 0 24.989143619E+00 1.3978E+00 eps_20 /MHz 24.9(13) 1 10 1 0-1 0 0 1 23.165621243E+00 890.0891E-03 B010_10 /MHz 23.16(89) 1 11 1 0-1 1 0 0 -107.565585433E+00 628.4870E-03 B001_10 /MHz -107.56(62) 1 12 1 0 1 0 0 2 460.599606887E-03 38.8464E-03 B020_10 /kHz 460.(38) 1 1 0 1 0 0 4 1.000000000E-36 1 13 1 0 1 0 2 0 -107.740723675E-03 4.9100E-03 B200_10 /kHz -107.7(49) 1 1 0 1 0 2 2 1.000000000E-36 1 14 1 0 1 0 4 0 -9.574410966E-06 505.8740E-09 B400_10 /Hz -9.57(50) 1 15 1 0 1 2 0 0 -113.120507732E-03 3.9807E-03 B002_10 /kHz -113.1(39) 1 16 1 0 1 2 0 2 411.582041199E-06 13.1120E-06 B022_10 /Hz 411.(13) 1 1 0 1 2 2 0 1.000000000E-36 1 17 1 0 1 4 0 0 4.857873806E-06 264.2473E-09 B004_10 /Hz 4.85(26) 1 1 0 1 4 0 2 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 18 2 0 1 0 2 0 -84.542229914E-03 4.0327E-03 B200_20 /kHz -84.5(40) 1 2 0 1 0 2 2 1.000000000E-36 /////////////////////////////////////////////////////////////////////////////////////////////// first release of rho and theta (DK still blocked) /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 5 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10193.75 4149.31 3000.685 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 1 0 1 0 0 0 3.048193880E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 26.747106671E+00 1 1 0 -1 0 0 1 20.470643068E+00 1 1 0 -1 1 0 0 -106.986410043E+00 1 1 0 1 0 0 2 398.104528445E-03 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 -93.639383591E-03 1 1 0 1 0 2 2 1.000000000E-36 0 1 0 1 0 4 0 -8.206241133E-06 1 1 0 1 2 0 0 -99.314944498E-03 1 1 0 1 2 0 2 372.547801887E-06 1 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 4 0 0 4.114451041E-06 1 1 0 1 4 0 2 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 -70.670605572E-03 1 2 0 1 0 2 2 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Lines fitted = 246 MICROWAVE RMS = 0.131703 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.424318 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 298: 14.0 221: 10.7 291: 9.5 278: -8.8 307: 8.6 235: 7.9 246: -7.3 113: -6.6 260: -6.5 283: -6.2 265: 6.2 279: 6.0 252: -5.8 301: -5.5 270: 5.4 222: 5.3 99: 4.8 258: 4.3 305: -3.9 115: -3.9 267: -3.6 284: -3.5 102: -3.4 150: 3.1 261: -3.0 156: 2.9 272: -2.9 10: 2.9 79: 2.8 285: 2.8 37: -2.7 251: -2.6 193: 2.5 220: 2.5 296: 2.5 226: -2.4 310: -2.4 231: 2.4 218: -2.3 236: 2.3 203: -2.3 254: -2.3 134: -2.3 139: -2.2 96: -2.2 92: 2.2 238: -2.2 314: 2.1 86: -2.1 275: 2.1 20 SINGULAR VALUES USED OUT OF 20, STANDARD DEVIATION = 0.25293145D+01 246 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 43.154128620E-03 238.9722E-06 RHO1 0.04315(23) RHO2 0.000000000E+00 2 BETA1 28.846648341E+00 298.7655E-03 BETA1 /deg 28.84(29) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.193547400E+03 27.5953E-03 A /MHz 10193.547(27) 1 4 B 4.149335958E+03 4.1247E-03 B /MHz 4149.3359(41) 1 5 C 3.000683837E+03 786.0781E-06 C /MHz 3000.68383(78) 1 6 DELTA J 721.797181908E-03 2.7444E-03 DELTA J /kHz 0.7217(27) 1 7 DELTA JK 19.942202805E+00 58.1675E-03 DELTA JK /kHz 19.942(58) 1 DELTA K -6.653000000E+00 1 8 DDELTA J 219.818108778E-03 1.3967E-03 DDELTA J /kHz 0.2198(13) 1 9 DDELTA K 10.287067352E+00 16.3522E-03 DDELTA K /kHz 10.287(16) 1 PHI J 413.000000000E-06 1 PHI JK 176.800000000E-03 1 PHI KJ -372.000000000E-03 1 PHI K 254.100000000E-03 1 PPHI J 218.000000000E-06 1 PPHI JK 92.500000000E-03 1 PPHI K 439.000000000E-03 1 10 1 0 1 0 0 0 3.683977793E+03 46.6849E+00 eps_10 /MHz 3683.(46) 1 11 2 0 1 0 0 0 31.123403394E+00 3.0924E+00 eps_20 /MHz 31.1(30) 1 12 1 0-1 0 0 1 -38.302269409E+00 4.6379E+00 B010_10 /MHz -38.3(46) 1 13 1 0-1 1 0 0 -120.836610687E+00 1.0284E+00 B001_10 /MHz -120.8(10) 1 14 1 0 1 0 0 2 -808.816063567E-03 103.4217E-03 B020_10 /kHz -808.(103) 1 1 0 1 0 0 4 1.000000000E-36 1 15 1 0 1 0 2 0 -72.374726536E-03 3.0617E-03 B200_10 /kHz -72.3(30) 1 1 0 1 0 2 2 1.000000000E-36 1 16 1 0 1 0 4 0 -2.006792029E-06 706.3451E-09 B400_10 /Hz -2.00(70) 1 17 1 0 1 2 0 0 -42.011142489E-03 3.9017E-03 B002_10 /kHz -42.0(39) 1 18 1 0 1 2 0 2 21.930440525E-06 30.2793E-06 B022_10 /Hz 21.(30) 1 1 0 1 2 2 0 1.000000000E-36 1 19 1 0 1 4 0 0 1.091508102E-06 352.2137E-09 B004_10 /Hz 1.09(35) 1 1 0 1 4 0 2 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 20 2 0 1 0 2 0 21.511881320E-03 7.3714E-03 B200_20 /kHz 21.5(73) 1 2 0 1 0 2 2 1.000000000E-36 /////////////////////////////////////////////////////////////////////////////////////////////// with cmw data and some cleaning up DK not yet moved but rho and theta good Floating DK leads to a pathological solution /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 10 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10193.75 4149.31 3000.685 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 0 0 3.048193880E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 26.747106671E+00 1 1 0 -1 0 0 1 20.470643068E+00 1 1 0 -1 1 0 0 -106.986410043E+00 1 1 0 -1 1 2 0 1.000000000E-06 1 1 0 1 0 0 2 398.104528445E-03 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 -93.639383591E-03 1 1 0 1 0 2 2 1.000000000E-36 0 1 0 1 0 4 0 -8.206241133E-06 1 1 0 1 2 0 0 -99.314944498E-03 1 1 0 1 2 0 2 1.000000000E-36 0 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 4 0 2 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 -70.670605572E-03 1 2 0 1 0 2 2 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 353 = 24.11989 Lines fitted = 268 MICROWAVE RMS = 0.331617 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 5.459306 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 353: -24.1 286: -23.4 341: -23.1 349: 23.0 275: 21.1 214: -17.5 313: -17.0 292: 16.2 332: 14.3 276: 13.8 325: -13.6 345: -13.1 342: -12.8 310: -11.7 319: -11.1 354: -11.1 277: 10.7 208: 10.5 174: 9.6 298: -9.2 219: -8.3 173: 8.2 331: 8.1 350: 7.9 304: -7.7 223: -7.7 118: 7.3 33: -7.2 284: -7.1 323: 7.0 131: 7.0 333: -6.8 261: 6.8 24: 6.7 124: 6.6 351: 6.6 211: -6.6 190: 6.5 210: -6.4 13: -6.4 225: -6.3 26: 6.1 303: 6.0 187: -6.0 299: 6.0 98: 5.9 25: 5.9 279: 5.8 96: 5.8 71: 5.7 21 SINGULAR VALUES USED OUT OF 21, STANDARD DEVIATION = 0.56866486D+01 268 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 39.865257458E-03 149.7217E-06 RHO1 0.03986(14) RHO2 0.000000000E+00 2 BETA1 33.559746549E+00 322.4558E-03 BETA1 /deg 33.55(32) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.192145211E+03 83.7299E-03 A /MHz 10192.145(83) 1 4 B 4.149519413E+03 9.3828E-03 B /MHz 4149.5194(93) 1 5 C 3.000662441E+03 2.4160E-03 C /MHz 3000.6624(24) 1 6 DELTA J 849.961595661E-03 6.2262E-03 DELTA J /kHz 0.8499(62) 1 7 DELTA JK 17.142385845E+00 171.4683E-03 DELTA JK /kHz 17.14(17) 1 DELTA K -6.653000000E+00 1 8 DDELTA J 290.848648395E-03 3.2146E-03 DDELTA J /kHz 0.2908(32) 1 9 DDELTA K 9.681167035E+00 78.1869E-03 DDELTA K /kHz 9.681(78) 1 PHI J 413.000000000E-06 1 10 PHI JK 205.728574643E-03 17.5331E-03 PHI JK /Hz 0.205(17) 1 11 PHI KJ 76.935850840E-03 255.6780E-03 PHI KJ /Hz 0.07(25) 1 PHI K 254.100000000E-03 1 PPHI J 218.000000000E-06 1 PPHI JK 92.500000000E-03 1 PPHI K 439.000000000E-03 1 12 1 0 1 0 0 0 3.566095076E+03 36.3977E+00 eps_10 /MHz 3566.(36) 1 13 2 0 1 0 0 0 38.180470795E+00 3.7192E+00 eps_20 /MHz 38.1(37) 1 14 1 0-1 0 0 1 -6.814968648E+00 3.1503E+00 B010_10 /MHz -6.8(31) 1 15 1 0-1 1 0 0 -160.503126056E+00 667.0018E-03 B001_10 /MHz -160.50(66) 1 16 1 0-1 1 2 0 88.612326376E-03 1.1613E-03 B201_10 /MHz 0.0886(11) 1 17 1 0 1 0 0 2 -273.154798894E-03 98.8080E-03 B020_10 /kHz -273.(98) 1 1 0 1 0 0 4 1.000000000E-36 1 18 1 0 1 0 2 0 45.885475610E-03 7.7914E-03 B200_10 /kHz 45.8(77) 1 1 0 1 0 2 2 1.000000000E-36 1 19 1 0 1 0 4 0 -4.922843359E-06 350.3800E-09 B400_10 /Hz -4.92(35) 1 20 1 0 1 2 0 0 15.634956595E-03 4.2165E-03 B002_10 /kHz 15.6(42) 1 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 21 2 0 1 0 2 0 23.254843808E-03 2.1950E-03 B200_20 /kHz 23.2(21) 1 2 0 1 0 2 2 1.000000000E-36 /////////////////////////////////////////////////////////////////////////////////////////////// roughly as above but some more cleaning a, one more parameter and better sigma /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 5 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.240 4149.5153 3000.6639 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 0 1 1 0 1 0 0 0 0 0 1 0 1 0 0 0 3.559000000E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 27.500000000E+00 1 1 0 -1 0 0 1 -7.900000000E+00 1 1 0 -1 1 0 0 -160.000000000E+00 1 1 0 -1 1 2 0 90.000000000E-03 1 1 0 1 0 0 2 234.000000000E-03 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 22.000000000E-03 1 1 0 1 0 2 2 -500.000000000E-06 1 1 0 1 0 4 0 -5.500000000E-06 1 1 0 1 2 0 0 -19.900000000E-03 1 1 0 1 2 0 2 1.000000000E-36 0 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 4 0 2 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 20.100000000E-03 1 2 0 1 0 2 2 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 277 = 17.60065 Lines fitted = 269 MICROWAVE RMS = 0.217896 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.987235 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 277: 17.6 356: -15.8 344: -14.5 334: 11.2 278: 9.9 294: 9.4 304: -7.9 279: 6.6 217: 6.6 71: 6.6 273: -6.4 33: -6.3 263: 5.9 289: -5.8 274: -5.6 216: -5.3 347: -5.0 119: 4.6 24: 4.5 193: 4.2 286: -4.1 26: 4.1 60: 4.0 327: -4.0 129: 3.9 333: -3.9 32: -3.8 25: 3.8 153: -3.8 131: -3.8 259: 3.7 352: 3.7 290: -3.6 227: -3.6 125: 3.6 28: 3.6 320: -3.5 13: -3.5 114: -3.4 261: -3.4 180: 3.4 288: -3.3 212: 3.3 164: -3.3 98: 3.3 130: -3.2 300: -3.2 312: -3.2 258: 3.2 176: 3.2 21 SINGULAR VALUES USED OUT OF 21, STANDARD DEVIATION = 0.31111410D+01 269 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 39.915185815E-03 84.8995E-06 RHO1 0.039915(84) RHO2 0.000000000E+00 2 BETA1 34.204419903E+00 191.6414E-03 BETA1 /deg 34.20(19) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.192252923E+03 46.1320E-03 A /MHz 10192.252(46) 1 4 B 4.149503532E+03 4.9977E-03 B /MHz 4149.5035(49) 1 5 C 3.000661070E+03 1.1608E-03 C /MHz 3000.6610(11) 1 6 DELTA J 838.750863841E-03 3.4823E-03 DELTA J /kHz 0.8387(34) 1 7 DELTA JK 17.127155308E+00 78.2537E-03 DELTA JK /kHz 17.127(78) 1 DELTA K -6.653000000E+00 1 8 DDELTA J 285.668603515E-03 1.7642E-03 DDELTA J /kHz 0.2856(17) 1 9 DDELTA K 9.595461758E+00 21.0002E-03 DDELTA K /kHz 9.595(21) 1 PHI J 413.000000000E-06 1 10 PHI JK 215.164523495E-03 6.3470E-03 PHI JK /Hz 0.2151(63) 1 PHI KJ -372.000000000E-03 1 PHI K 254.100000000E-03 1 PPHI J 218.000000000E-06 1 PPHI JK 92.500000000E-03 1 PPHI K 439.000000000E-03 1 11 1 0 1 0 0 0 3.331057897E+03 27.0997E+00 eps_10 /MHz 3331.(27) 1 12 2 0 1 0 0 0 28.463142541E+00 2.3377E+00 eps_20 /MHz 28.4(23) 1 13 1 0-1 0 0 1 7.401379466E+00 2.0938E+00 B010_10 /MHz 7.4(20) 1 14 1 0-1 1 0 0 -156.455236053E+00 561.8528E-03 B001_10 /MHz -156.45(56) 1 15 1 0-1 1 2 0 90.665562536E-03 845.2411E-06 B201_10 /MHz 0.09066(84) 1 16 1 0 1 0 0 2 234.342605856E-03 69.4812E-03 B020_10 /kHz 234.(69) 1 1 0 1 0 0 4 1.000000000E-36 1 17 1 0 1 0 2 0 22.124752932E-03 4.6839E-03 B200_10 /kHz 22.1(46) 1 18 1 0 1 0 2 2 -493.964973872E-06 37.3860E-06 B220_10 /Hz -493.(37) 1 19 1 0 1 0 4 0 -5.598288407E-06 208.7393E-09 B400_10 /Hz -5.59(20) 1 20 1 0 1 2 0 0 -19.946982045E-03 3.5562E-03 B002_10 /kHz -19.9(35) 1 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 21 2 0 1 0 2 0 -22.111803878E-03 3.5230E-03 B200_20 /kHz -22.1(35) 1 2 0 1 0 2 2 1.000000000E-36 /////////////////////////////////////////////////////////////////////////////////////////////// new parameter suite with more odd constants /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 6 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.52 4149.37 3000.696 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 0 1 1 0 1 0 0 0 0 0 1 0 1 0 0 0 3.577000000E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 43.500000000E+00 1 1 0 -1 0 0 1 -15.900000000E+00 1 1 0 -1 1 0 0 -155.000000000E+00 1 1 0 -1 3 0 0 35.000000000E-03 1 1 0 -1 1 2 0 58.000000000E-03 1 1 0 -1 1 0 2 1.000000000E-36 0 1 0 1 0 0 2 -251.000000000E-03 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 -60.000000000E-03 1 1 0 1 0 2 2 -102.000000000E-06 1 1 0 1 0 4 0 -1.020000000E-06 1 1 0 1 2 0 0 -39.000000000E-03 1 1 0 1 2 0 2 1.000000000E-36 0 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 4 0 2 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 7.600000000E-03 1 2 0 1 0 2 2 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 312 = 12.34750 Lines fitted = 288 MICROWAVE RMS = 0.198525 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.560668 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 312: 12.3 296: 11.5 131: 8.5 297: 7.7 166: -7.3 159: 7.2 362: -7.2 234: -7.2 281: 7.0 198: 6.9 156: -6.2 322: -6.1 235: 6.0 306: 6.0 215: 5.3 129: 5.0 319: -4.9 228: 4.8 118: 4.5 226: -4.4 164: 4.2 130: 4.2 162: -4.2 144: 4.0 82: -3.9 124: 3.9 190: -3.8 94: -3.8 205: 3.8 13: -3.7 314: -3.7 193: -3.7 93: -3.7 231: -3.7 151: 3.7 224: -3.5 282: 3.5 33: -3.5 161: 3.5 104: -3.5 105: -3.4 365: -3.4 222: -3.2 199: 3.2 201: 3.2 200: 3.1 370: 3.1 145: 3.0 286: -2.9 253: 2.9 22 SINGULAR VALUES USED OUT OF 22, STANDARD DEVIATION = 0.26644571D+01 288 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 40.484184168E-03 140.0716E-06 RHO1 0.04048(14) RHO2 0.000000000E+00 2 BETA1 31.351578966E+00 234.5228E-03 BETA1 /deg 31.35(23) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.192515250E+03 35.7469E-03 A /MHz 10192.515(35) 1 4 B 4.149376487E+03 5.8308E-03 B /MHz 4149.3764(58) 1 5 C 3.000695605E+03 1.3310E-03 C /MHz 3000.6956(13) 1 6 DELTA J 762.313669050E-03 4.5032E-03 DELTA J /kHz 0.7623(45) 1 7 DELTA JK 18.377290442E+00 80.4287E-03 DELTA JK /kHz 18.377(80) 1 DELTA K -6.653000000E+00 1 8 DDELTA J 242.287852168E-03 2.4419E-03 DDELTA J /kHz 0.2422(24) 1 9 DDELTA K 9.661681624E+00 28.7604E-03 DDELTA K /kHz 9.661(28) 1 PHI J 413.000000000E-06 1 10 PHI JK 155.074440584E-03 5.0342E-03 PHI JK /Hz 0.1550(50) 1 PHI KJ -372.000000000E-03 1 PHI K 254.100000000E-03 1 PPHI J 218.000000000E-06 1 PPHI JK 92.500000000E-03 1 PPHI K 439.000000000E-03 1 11 1 0 1 0 0 0 3.577414617E+03 23.3220E+00 eps_10 /MHz 3577.(23) 1 12 2 0 1 0 0 0 43.552996581E+00 2.5908E+00 eps_20 /MHz 43.5(25) 1 13 1 0-1 0 0 1 -15.841384627E+00 2.3548E+00 B010_10 /MHz -15.8(23) 1 14 1 0-1 1 0 0 -155.944493605E+00 458.2621E-03 B001_10 /MHz -155.94(45) 1 1 0-1 1 0 2 1.000000000E-36 1 15 1 0-1 1 2 0 58.013468653E-03 962.2010E-06 B201_10 /MHz 0.05801(96) 1 16 1 0-1 3 0 0 34.805973486E-03 948.2810E-06 B003_10 /MHz 0.03480(94) 1 17 1 0 1 0 0 2 -251.091119973E-03 47.4745E-03 B020_10 /kHz -251.(47) 1 1 0 1 0 0 4 1.000000000E-36 1 18 1 0 1 0 2 0 -60.378237042E-03 5.2357E-03 B200_10 /kHz -60.3(52) 1 19 1 0 1 0 2 2 -102.340979401E-06 29.5476E-06 B220_10 /Hz -102.(29) 1 20 1 0 1 0 4 0 -998.617332648E-09 234.7256E-09 B400_10 /Hz -0.99(23) 1 21 1 0 1 2 0 0 -38.965819275E-03 2.9495E-03 B002_10 /kHz -38.9(29) 1 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 22 2 0 1 0 2 0 7.466356558E-03 3.3075E-03 B200_20 /kHz 7.4(33) 1 2 0 1 0 2 2 1.000000000E-36 /////////////////////////////////////////////////////////////////////////////////////////////// with rho,theta and DK - sensible numbers but control of E-state still poor /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 6 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.52 4149.37 3000.696 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 0 1 0 0 0 3.577000000E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 43.500000000E+00 1 1 0 -1 0 0 1 1.000000000E-36 0 1 0 -1 1 0 0 -155.000000000E+00 1 1 0 -1 3 0 0 35.000000000E-03 1 1 0 -1 1 2 0 58.000000000E-03 1 1 0 -1 1 0 2 1.000000000E-36 0 1 0 1 0 0 2 -251.000000000E-03 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 -60.000000000E-03 1 1 0 1 0 2 2 -102.000000000E-06 1 1 0 1 0 4 0 -1.020000000E-06 1 1 0 1 2 0 0 -39.000000000E-03 1 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 4 0 2 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 7.600000000E-03 1 2 0 1 0 2 2 1.000000000E-36 0 0 0 0 0 0 0 0. 0 Maximum (obs-calc)/err: line 473 = 14.19912 Lines fitted = 372 MICROWAVE RMS = 0.178742 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.988042 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 473: -14.2 392: -13.7 364: 11.8 374: 10.5 380: 10.1 467: 9.2 33: -9.2 185: -8.8 349: 8.7 188: 8.5 187: 8.4 477: -8.3 472: -8.3 293: -8.2 365: 7.9 387: -7.9 186: 7.8 180: -7.2 71: 6.2 32: -6.2 468: 5.7 60: 5.7 469: 5.6 251: 5.5 181: 5.3 183: 5.1 382: -5.1 166: 5.1 257: 5.0 350: 4.9 227: -4.9 131: 4.9 252: -4.7 292: -4.7 261: 4.7 475: 4.6 250: -4.5 233: -4.3 236: 4.2 358: 4.1 59: 4.1 31: -4.1 246: -4.1 35: 3.9 182: 3.9 61: 3.9 41: 3.8 37: 3.8 247: -3.7 13: -3.7 24 SINGULAR VALUES USED OUT OF 24, STANDARD DEVIATION = 0.30893602D+01 372 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 38.422051586E-03 102.4979E-06 RHO1 0.03842(10) RHO2 0.000000000E+00 2 BETA1 33.213642941E+00 53.6683E-03 BETA1 /deg 33.213(53) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.192038296E+03 9.3626E-03 A /MHz 10192.0382(93) 1 4 B 4.149422541E+03 4.7773E-03 B /MHz 4149.4225(47) 1 5 C 3.000700638E+03 2.0214E-03 C /MHz 3000.7006(20) 1 6 DELTA J 803.529284796E-03 2.8124E-03 DELTA J /kHz 0.8035(28) 1 7 DELTA JK 17.347084287E+00 19.0452E-03 DELTA JK /kHz 17.347(19) 1 8 DELTA K -6.670148520E+00 38.0190E-03 DELTA K /kHz -6.670(38) 1 9 DDELTA J 263.987070847E-03 1.1594E-03 DDELTA J /kHz 0.2639(11) 1 10 DDELTA K 9.379773878E+00 37.1402E-03 DDELTA K /kHz 9.379(37) 1 PHI J 413.000000000E-06 1 11 PHI JK 142.614689838E-03 5.5039E-03 PHI JK /Hz 0.1426(55) 1 PHI KJ -372.000000000E-03 1 PHI K 254.100000000E-03 1 PPHI J 218.000000000E-06 1 PPHI JK 92.500000000E-03 1 PPHI K 439.000000000E-03 1 12 1 0 1 0 0 0 3.574757964E+03 8.6504E+00 eps_10 /MHz 3574.7(86) 1 13 2 0 1 0 0 0 49.554951872E+00 2.3708E+00 eps_20 /MHz 49.5(23) 1 1 0-1 0 0 1 1.000000000E-36 1 14 1 0-1 1 0 0 -156.795365380E+00 329.8151E-03 B001_10 /MHz -156.79(32) 1 1 0-1 1 0 2 1.000000000E-36 1 15 1 0-1 1 2 0 55.270815226E-03 1.0868E-03 B201_10 /MHz 0.0552(10) 1 16 1 0-1 3 0 0 37.553445677E-03 1.2122E-03 B003_10 /MHz 0.0375(12) 1 17 1 0 1 0 0 2 59.921867416E-03 8.3696E-03 B020_10 /kHz 59.9(83) 1 1 0 1 0 0 4 1.000000000E-36 1 18 1 0 1 0 2 0 -81.496013839E-03 7.3335E-03 B200_10 /kHz -81.4(73) 1 19 1 0 1 0 2 2 147.224607741E-06 11.4611E-06 B220_10 /Hz 147.(11) 1 20 1 0 1 0 4 0 14.835543320E-06 1.2072E-06 B400_10 /Hz 14.8(12) 1 21 1 0 1 2 0 0 -40.224773594E-03 3.2092E-03 B002_10 /kHz -40.2(32) 1 22 1 0 1 2 0 2 142.472932957E-06 16.2341E-06 B022_10 /Hz 142.(16) 1 23 1 0 1 2 2 0 8.148058340E-06 698.6878E-09 B202_10 /Hz 8.14(69) 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 24 2 0 1 0 2 0 22.947482400E-03 1.3549E-03 B200_20 /kHz 22.9(13) 1 2 0 1 0 2 2 1.000000000E-36 /////////////////////////////////////////////////////////////////////////////////////////////// back to basics for E state: practically all lines above Ka=5 excluded excellent quartics and A-state fit /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 6 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 0 33.213 0 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.52 4149.37 3000.696 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 0 1 0 0 0 3.577000000E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 43.500000000E+00 1 1 0 -1 0 0 1 1.000000000E-36 0 1 0 -1 1 0 0 -155.000000000E+00 1 1 0 -1 3 0 0 35.000000000E-03 1 1 0 -1 1 2 0 58.000000000E-03 1 1 0 -1 1 0 2 1.000000000E-36 0 1 0 1 0 0 2 -251.000000000E-03 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 -60.000000000E-03 1 1 0 1 0 2 2 -102.000000000E-06 1 1 0 1 0 4 0 -1.020000000E-06 1 1 0 1 2 0 0 -39.000000000E-03 1 1 0 1 2 0 2 1.000000000E-36 0 1 0 1 2 2 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 4 0 2 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 7.600000000E-03 1 2 0 1 0 2 2 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 136 = 13.28006 Lines fitted = 325 MICROWAVE RMS = 0.140948 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.285127 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 136: 13.3 146: -12.7 329: 9.3 395: -8.4 13: -7.9 138: 6.8 330: 6.2 154: 5.9 257: -5.4 178: 5.0 252: 4.7 263: 4.7 187: 4.6 12: -4.6 188: 4.6 325: -4.4 33: -4.3 71: 4.3 211: -4.2 60: 4.2 324: -4.2 140: 4.1 175: -4.1 267: -4.0 122: 3.7 139: 3.7 314: 3.5 11: -3.4 144: 3.4 189: 3.3 339: 3.3 180: -3.2 221: -3.2 251: 3.2 94: -3.2 250: 3.1 176: -3.1 299: -3.1 186: -3.1 107: -3.1 32: -3.0 132: 3.0 340: -2.9 170: -2.9 403: 2.9 59: 2.8 225: -2.8 82: -2.8 119: 2.8 234: -2.7 21 SINGULAR VALUES USED OUT OF 21, STANDARD DEVIATION = 0.23627358D+01 325 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR RHO1 40.462000000E-03 RHO2 0.000000000E+00 BETA1 33.213000000E+00 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 1 A 10.191620129E+03 50.4686E-03 A /MHz 10191.620(50) 1 2 B 4.149573532E+03 8.7035E-03 B /MHz 4149.5735(87) 1 3 C 3.000701662E+03 946.8596E-06 C /MHz 3000.70166(94) 1 4 DELTA J 815.413757266E-03 1.4094E-03 DELTA J /kHz 0.8154(14) 1 5 DELTA JK 17.752354306E+00 35.6108E-03 DELTA JK /kHz 17.752(35) 1 6 DELTA K -7.804085615E+00 158.8338E-03 DELTA K /kHz -7.80(15) 1 7 DDELTA J 271.425250548E-03 710.6361E-06 DDELTA J /kHz 0.27142(71) 1 8 DDELTA K 9.542775215E+00 18.8073E-03 DDELTA K /kHz 9.542(18) 1 PHI J 413.000000000E-06 1 9 PHI JK 181.164791764E-03 4.4040E-03 PHI JK /Hz 0.1811(44) 1 PHI KJ -372.000000000E-03 1 PHI K 254.100000000E-03 1 PPHI J 218.000000000E-06 1 PPHI JK 92.500000000E-03 1 PPHI K 439.000000000E-03 1 10 1 0 1 0 0 0 3.303295665E+03 3.3543E+00 eps_10 /MHz 3303.2(33) 1 11 2 0 1 0 0 0 12.736523210E+00 927.3180E-03 eps_20 /MHz 12.73(92) 1 1 0-1 0 0 1 1.000000000E-36 1 12 1 0-1 1 0 0 -156.883915206E+00 143.1042E-03 B001_10 /MHz -156.88(14) 1 1 0-1 1 0 2 1.000000000E-36 1 13 1 0-1 1 2 0 46.083797343E-03 1.0422E-03 B201_10 /MHz 0.0460(10) 1 14 1 0-1 3 0 0 38.628686193E-03 473.7250E-06 B003_10 /MHz 0.03862(47) 1 15 1 0 1 0 0 2 234.314581453E-03 27.4432E-03 B020_10 /kHz 234.(27) 1 1 0 1 0 0 4 1.000000000E-36 1 16 1 0 1 0 2 0 -162.836750516E-03 7.4116E-03 B200_10 /kHz -162.8(74) 1 17 1 0 1 0 2 2 325.442849821E-06 35.1961E-06 B220_10 /Hz 325.(35) 1 18 1 0 1 0 4 0 15.464173152E-06 1.2811E-06 B400_10 /Hz 15.4(12) 1 19 1 0 1 2 0 0 -69.348856505E-03 1.9438E-03 B002_10 /kHz -69.3(19) 1 1 0 1 2 0 2 1.000000000E-36 1 20 1 0 1 2 2 0 9.472782057E-06 667.3000E-09 B202_10 /Hz 9.47(66) 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 21 2 0 1 0 2 0 46.262191307E-03 4.6568E-03 B200_20 /kHz 46.2(46) 1 2 0 1 0 2 2 1.000000000E-36 /////////////////////////////////////////////////////////////////////////////////////////////// after further progress, E up to Ka=8 /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 5 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.013 4149.530 3000.700 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 0 1 0 0 0 3.357396302E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 20.219345822E+00 1 1 0 -1 0 0 1 1.000000000E-36 0 1 0 -1 1 0 0 -157.100000000E+00 1 1 0 -1 3 0 0 31.800000000E-03 1 1 0 -1 1 2 0 21.800000000E-03 1 1 0 -1 1 0 2 1.000000000E-36 0 1 0 1 0 0 2 -251.000000000E-03 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 -60.000000000E-03 1 1 0 1 0 2 2 -102.000000000E-06 1 1 0 1 0 4 0 9.100000000E-06 1 1 0 1 2 0 0 -38.700000000E-03 1 1 0 1 2 0 2 1.000000000E-36 0 1 0 1 2 2 0 6.600000000E-06 1 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 4 0 2 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 31.100000000E-03 1 2 0 1 0 2 2 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Lines fitted = 443 MICROWAVE RMS = 0.172113 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 3.034612 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 468: -12.8 422: -12.7 483: 11.5 457: -11.4 451: 11.3 301: -10.4 423: -10.3 437: -10.1 452: 10.0 467: -9.0 456: -8.8 440: 8.6 336: 8.5 300: -8.1 408: -7.6 13: -7.6 441: 7.6 458: -7.5 484: 7.3 244: -6.9 33: -6.7 333: -6.7 424: -6.6 332: -6.6 409: -6.5 162: 6.5 34: -6.3 438: -6.3 75: 6.2 278: 5.8 264: -5.7 309: 5.4 380: -5.3 455: 5.2 460: 5.2 32: -5.1 433: 5.1 216: 5.1 369: -5.1 308: 5.0 393: -5.0 169: 5.0 294: 4.9 439: -4.9 153: -4.9 243: -4.8 142: -4.8 246: -4.7 304: -4.7 63: 4.6 23 SINGULAR VALUES USED OUT OF 23, STANDARD DEVIATION = 0.31165947D+01 443 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 40.238862887E-03 57.1062E-06 RHO1 0.040238(57) RHO2 0.000000000E+00 2 BETA1 33.503180776E+00 43.6546E-03 BETA1 /deg 33.503(43) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.192013344E+03 26.5010E-03 A /MHz 10192.013(26) 1 4 B 4.149530463E+03 2.7124E-03 B /MHz 4149.5304(27) 1 5 C 3.000704496E+03 1.1462E-03 C /MHz 3000.7044(11) 1 6 DELTA J 822.251186072E-03 1.3474E-03 DELTA J /kHz 0.8222(13) 1 7 DELTA JK 17.676720528E+00 27.2435E-03 DELTA JK /kHz 17.676(27) 1 8 DELTA K -6.703555369E+00 51.9748E-03 DELTA K /kHz -6.703(51) 1 9 DDELTA J 275.335773411E-03 668.1520E-06 DDELTA J /kHz 0.27533(66) 1 10 DDELTA K 9.569969308E+00 15.1367E-03 DDELTA K /kHz 9.569(15) 1 PHI J 413.000000000E-06 1 11 PHI JK 193.964128272E-03 4.0698E-03 PHI JK /Hz 0.1939(40) 1 PHI KJ -372.000000000E-03 1 PHI K 254.100000000E-03 1 PPHI J 218.000000000E-06 1 PPHI JK 92.500000000E-03 1 PPHI K 439.000000000E-03 1 12 1 0 1 0 0 0 3.357396302E+03 5.1362E+00 eps_10 /MHz 3357.3(51) 1 13 2 0 1 0 0 0 20.219345822E+00 700.5362E-03 eps_20 /MHz 20.21(70) 1 1 0-1 0 0 1 1.000000000E-36 1 14 1 0-1 1 0 0 -157.154769032E+00 200.8673E-03 B001_10 /MHz -157.15(20) 1 1 0-1 1 0 2 1.000000000E-36 1 15 1 0-1 1 2 0 21.853265194E-03 346.1755E-06 B201_10 /MHz 0.02185(34) 1 16 1 0-1 3 0 0 31.776879272E-03 323.5456E-06 B003_10 /MHz 0.03177(32) 1 17 1 0 1 0 0 2 20.581723105E-03 11.6015E-03 B020_10 /kHz 20.(11) 1 1 0 1 0 0 4 1.000000000E-36 1 18 1 0 1 0 2 0 -86.598319216E-03 4.0857E-03 B200_10 /kHz -86.5(40) 1 19 1 0 1 0 2 2 228.109090024E-06 12.5518E-06 B220_10 /Hz 228.(12) 1 20 1 0 1 0 4 0 9.095879504E-06 869.0590E-09 B400_10 /Hz 9.09(86) 1 21 1 0 1 2 0 0 -38.718888263E-03 1.7273E-03 B002_10 /kHz -38.7(17) 1 1 0 1 2 0 2 1.000000000E-36 1 22 1 0 1 2 2 0 6.598412241E-06 481.2481E-09 B202_10 /Hz 6.59(48) 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 23 2 0 1 0 2 0 31.050247662E-03 1.5476E-03 B200_20 /kHz 31.0(15) 1 2 0 1 0 2 2 1.000000000E-36 /////////////////////////////////////////////////////////////////////////////////////////////// with all sextics and up to Ka=12 E (but not all subbands yet) /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 5 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.013 4149.530 3000.700 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 3.357396302E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 20.219345822E+00 1 1 0 -1 0 0 1 1.000000000E-36 0 1 0 -1 1 0 0 -157.100000000E+00 1 1 0 -1 3 0 0 31.800000000E-03 1 1 0 -1 1 2 0 21.800000000E-03 1 1 0 -1 1 0 2 1.000000000E-36 1 1 0 1 0 0 2 -251.000000000E-03 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 -60.000000000E-03 1 1 0 1 0 2 2 1.000000000E-36 0 1 0 1 0 4 0 9.100000000E-06 1 1 0 1 2 0 0 -38.700000000E-03 1 1 0 1 2 0 2 1.000000000E-36 0 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 4 0 2 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 31.100000000E-03 1 2 0 1 0 2 2 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Lines fitted = 462 MICROWAVE RMS = 0.177932 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.480661 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 483: -17.0 463: -12.5 422: -10.1 499: 9.9 357: 9.8 487: 9.8 457: 9.6 484: -9.2 450: -8.5 423: -8.5 437: -8.4 439: -8.2 13: -8.1 480: 7.6 362: 7.4 458: -7.2 500: 6.6 468: -6.6 491: -6.6 489: 6.5 438: -6.0 278: 5.9 162: 5.7 218: 5.5 424: -5.4 473: 5.4 461: 5.3 408: -5.2 440: 5.1 479: 4.8 409: -4.7 471: 4.7 441: 4.6 208: 4.4 481: 4.4 452: 4.3 127: 3.7 215: -3.7 451: 3.7 474: -3.6 244: -3.6 433: 3.5 462: 3.4 427: 3.3 197: 3.3 277: 3.2 472: 3.1 148: -3.1 314: 3.0 455: 3.0 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.25594312D+01 462 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 40.619802243E-03 11.7521E-06 RHO1 0.040619(11) RHO2 0.000000000E+00 2 BETA1 33.551570017E+00 9.8983E-03 BETA1 /deg 33.5515(98) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.191908369E+03 18.3191E-03 A /MHz 10191.908(18) 1 4 B 4.149543511E+03 3.0112E-03 B /MHz 4149.5435(30) 1 5 C 3.000699326E+03 1.4037E-03 C /MHz 3000.6993(14) 1 6 DELTA J 818.411980294E-03 1.1510E-03 DELTA J /kHz 0.8184(11) 1 7 DELTA JK 17.812179670E+00 10.0630E-03 DELTA JK /kHz 17.812(10) 1 8 DELTA K -7.160240268E+00 67.1245E-03 DELTA K /kHz -7.160(67) 1 9 DDELTA J 271.419695949E-03 650.0484E-06 DDELTA J /kHz 0.27141(65) 1 10 DDELTA K 9.668223408E+00 13.8876E-03 DDELTA K /kHz 9.668(13) 1 11 PHI J 3.522506796E-03 302.7426E-06 PHI J /Hz 0.00352(30) 1 12 PHI JK 130.089727028E-03 4.5353E-03 PHI JK /Hz 0.1300(45) 1 13 PHI KJ -494.254945834E-03 14.5716E-03 PHI KJ /Hz -0.494(14) 1 14 PHI K -321.187165583E-03 62.0409E-03 PHI K /Hz -0.321(62) 1 15 PPHI J 1.893438541E-03 159.5915E-06 PPHI J /Hz 0.00189(15) 1 16 PPHI JK 76.719554730E-03 4.5188E-03 PPHI JK /Hz 0.0767(45) 1 17 PPHI K 363.486623158E-03 28.5234E-03 PPHI K /Hz 0.363(28) 1 18 1 0 1 0 0 0 3.302105210E+03 1.1495E+00 eps_10 /MHz 3302.1(11) 1 19 2 0 1 0 0 0 18.180611431E+00 560.9506E-03 eps_20 /MHz 18.18(56) 1 1 0-1 0 0 1 1.000000000E-36 1 20 1 0-1 1 0 0 -156.017795104E+00 199.9161E-03 B001_10 /MHz -156.01(19) 1 21 1 0-1 1 0 2 43.146102921E-03 9.4912E-03 B021_10 /MHz 0.0431(94) 1 22 1 0-1 1 2 0 24.751946864E-03 298.7057E-06 B201_10 /MHz 0.02475(29) 1 23 1 0-1 3 0 0 26.138168138E-03 262.9205E-06 B003_10 /MHz 0.02613(26) 1 24 1 0 1 0 0 2 54.903187456E-03 9.0092E-03 B020_10 /kHz 54.9(90) 1 1 0 1 0 0 4 1.000000000E-36 1 25 1 0 1 0 2 0 -56.963682599E-03 815.2342E-06 B200_10 /kHz -56.96(81) 1 1 0 1 0 2 2 1.000000000E-36 1 26 1 0 1 0 4 0 -2.391405395E-06 103.7672E-09 B400_10 /Hz -2.39(10) 1 27 1 0 1 2 0 0 -37.358999733E-03 259.2909E-06 B002_10 /kHz -37.35(25) 1 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 28 2 0 1 0 2 0 7.659202946E-03 530.7625E-06 B200_20 /kHz 7.65(53) 1 2 0 1 0 2 2 1.000000000E-36 /////////////////////////////////////////////////////////////////////////////////////////////// pyruvic acid, v_tors=1 for comparison /////////////////////////////////////////////////////////////////////////////////////////////// pyruvic acid v_23=1 (10) A+E -1 1 1 6 0 1 2.27 0.0 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 .027877 1 33.968 1 0. 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 75 150000. 340000. 0.3 5540.156 3573.128 2203.685 0.6848 -0.7017 1.432943 0.258077 0.552416 0.000 0.000 0.00 0.0 0.000 0.000 0.00 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 0 0 0 7.078494592E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 76.342843559E+00 1 1 0 -1 0 0 1 -16.177971519E+00 1 1 0 -1 1 0 0 -2.485288063E+00 1 1 0 1 0 0 2 -344.128200889E-03 1 1 0 1 0 0 4 1.883880631E-06 1 1 0 1 0 2 0 -53.616157560E-03 1 1 0 1 0 2 2 0.000000000E-00 0 1 0 1 0 4 0 4.265838321E-06 1 1 0 1 2 0 0 -35.755937390E-03 1 1 0 1 2 0 2 -7.047470018E-06 1 1 0 1 2 2 0 5.542740970E-06 1 1 0 1 4 0 0 3.467673388E-06 1 1 0 1 4 0 2 -2.335995764E-09 1 2 0 1 0 0 2 5.837120604E-03 1 2 0 1 0 2 0 5.837120604E-03 1 2 0 1 0 2 2 7.187508233E-06 1 0 0 0 0 0 0 0. 0 Maximum (obs-calc)/err: line 789 = 5.47100 Lines fitted = 788 MICROWAVE RMS = 0.072537 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.375534 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 789: -5.5 832: -5.2 687: 5.1 781: -5.1 719: 5.1 10: -5.0 145: 4.8 891: 4.7 177: 4.6 548: 4.6 661: 4.4 829: 4.3 320: -4.3 706: -4.0 588: -4.0 816: 3.9 549: 3.9 643: -3.8 765: -3.6 381: 3.5 840: -3.5 257: -3.5 609: -3.5 878: -3.4 766: -3.4 278: 3.4 265: -3.3 610: 3.3 144: -3.3 839: 3.2 496: 3.2 833: -3.2 869: -3.2 410: 3.2 893: 3.1 659: -3.0 277: -3.0 894: 3.0 256: 3.0 325: 2.9 174: -2.9 472: -2.9 161: -2.9 662: -2.8 727: -2.8 884: 2.8 892: 2.8 33: 2.7 357: 2.7 593: -2.7 30 SINGULAR VALUES USED OUT OF 30, STANDARD DEVIATION = 0.14024906D+01 788 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 27.860682109E-03 11.2171E-06 RHO1 0.027860(11) RHO2 0.000000000E+00 2 BETA1 33.888592315E+00 23.7186E-03 BETA1 /deg 33.888(23) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 5.540202974E+03 5.3076E-03 A /MHz 5540.2029(53) 1 4 B 3.573089513E+03 1.4541E-03 B /MHz 3573.0895(14) 1 5 C 2.203686432E+03 276.9539E-06 C /MHz 2203.68643(27) 1 6 DELTA J 666.371224226E-03 316.0378E-06 DELTA J /kHz 0.66637(31) 1 7 DELTA JK -715.878484477E-03 2.0486E-03 DELTA JK /kHz -0.7158(20) 1 8 DELTA K 1.513049377E+00 10.0124E-03 DELTA K /kHz 1.513(10) 1 9 DDELTA J 262.729851680E-03 157.7996E-06 DDELTA J /kHz 0.26272(15) 1 10 DDELTA K 434.369403592E-03 1.4350E-03 DDELTA K /kHz 0.4343(14) 1 PHI J 0.000000000E+00 1 11 PHI JK -3.876497271E-03 642.5777E-06 PHI JK /Hz -0.00387(64) 1 12 PHI KJ -22.710306148E-03 2.1567E-03 PHI KJ /Hz -0.0227(21) 1 PHI K 0.000000000E+00 1 PPHI J 0.000000000E+00 1 13 PPHI JK -2.488494760E-03 291.9393E-06 PPHI JK /Hz -0.00248(29) 1 14 PPHI K -29.470484143E-03 1.5267E-03 PPHI K /Hz -0.0294(15) 1 15 1 0 1 0 0 0 7.115618301E+03 11.9866E+00 eps_10 /MHz 7115.(11) 1 16 2 0 1 0 0 0 77.433368028E+00 374.3279E-03 eps_20 /MHz 77.43(37) 1 17 1 0-1 0 0 1 -17.978353700E+00 486.2004E-03 B010_10 /MHz -17.97(48) 1 18 1 0-1 1 0 0 -3.230618712E+00 108.4654E-03 B001_10 /MHz -3.23(10) 1 19 1 0 1 0 0 2 -394.958482009E-03 11.5024E-03 B020_10 /kHz -394.(11) 1 20 1 0 1 0 0 4 40.564311502E-06 7.1380E-06 B040_10 /Hz 40.5(71) 1 21 1 0 1 0 2 0 -55.587607642E-03 3.0321E-03 B200_10 /kHz -55.5(30) 1 1 0 1 0 2 2 0.000000000E+00 1 22 1 0 1 0 4 0 4.842399249E-06 315.2588E-09 B400_10 /Hz 4.84(31) 1 23 1 0 1 2 0 0 -35.529953975E-03 1.5986E-03 B002_10 /kHz -35.5(15) 1 24 1 0 1 2 0 2 -5.271110258E-06 831.2002E-09 B022_10 /Hz -5.27(83) 1 25 1 0 1 2 2 0 5.716950285E-06 224.6432E-09 B202_10 /Hz 5.71(22) 1 26 1 0 1 4 0 0 3.319186681E-06 80.7651E-09 B004_10 /Hz 3.319(80) 1 27 1 0 1 4 0 2 -1.924452830E-09 208.0252E-12 B024_10 /mHz -1.92(20) 1 28 2 0 1 0 0 2 20.159321693E-03 2.3406E-03 B020_20 /kHz 20.1(23) 1 29 2 0 1 0 2 0 8.691522207E-03 453.4176E-06 B200_20 /kHz 8.69(45) 1 30 2 0 1 0 2 2 5.508789030E-06 518.8878E-09 B220_20 /Hz 5.50(51) DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.0460935 0.0016405 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 2.9631675 0.0015643 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 46.1636994 0.0256025 (B,1) 43.8363006 0.0256025 (C,1) 90.0000000 0.0000000 (A,2) 90.0000000 0.0000000 (B,2) 90.0000000 0.0000000 (C,2) 90.0000000 0.0000000 ALPHAQ1 0.0000000 0.0000000 ALPHAQ2 57.2957795 0.0000000 OMEGA 90.0000000 0.0000000 F-NUMBERS (F1,F2,F') (MHz) 170553.66 90.03 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.6890576 0.0030032 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) -21579.1550 36.7881 /////////////////////////////////////////////////////////////////////////////////////////////// sensible fit with quartics and sextics /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 6 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.013 4149.530 3000.700 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 3.357396302E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 20.219345822E+00 1 1 0 -1 0 0 1 1.000000000E-36 1 1 0 -1 1 0 0 -157.100000000E+00 1 1 0 -1 3 0 0 31.800000000E-03 1 1 0 -1 1 2 0 21.800000000E-03 1 1 0 -1 1 0 2 1.000000000E-36 1 1 0 1 0 0 2 -251.000000000E-03 1 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 2 0 -60.000000000E-03 1 1 0 1 0 2 2 1.000000000E-36 1 1 0 1 0 4 0 1.000000000E-36 0 1 0 1 2 0 0 -38.700000000E-03 1 1 0 1 2 0 2 1.000000000E-36 0 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 4 0 2 1.000000000E-36 0 2 0 -1 0 0 1 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 2 0 1 0 2 0 31.100000000E-03 1 2 0 1 2 0 0 1.000000000E-36 1 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 524 = 22.44365 Lines fitted = 514 MICROWAVE RMS = 0.231006 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.646872 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 524: -22.4 481: 16.6 386: 11.9 381: 11.5 512: 10.9 359: -9.9 504: 9.8 519: 9.8 523: -9.3 374: 8.3 385: -8.2 13: -8.1 507: -7.5 508: -7.3 380: -6.7 518: 6.4 505: 6.3 517: 6.2 475: 5.7 464: 5.6 513: -5.5 570: -5.2 532: 5.2 162: 5.1 509: -5.1 522: 5.0 446: -5.0 358: -4.8 445: 4.8 580: -4.7 465: 4.7 515: 4.6 360: 4.6 447: -4.6 210: -4.5 476: 4.4 390: -4.3 244: -4.2 309: 4.1 278: 4.0 585: 3.9 584: 3.8 463: -3.8 533: 3.7 308: 3.6 520: 3.6 396: -3.5 242: 3.4 389: 3.4 127: 3.3 32 SINGULAR VALUES USED OUT OF 32, STANDARD DEVIATION = 0.27333229D+01 514 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 40.591012230E-03 9.1910E-06 RHO1 0.0405910(91) RHO2 0.000000000E+00 2 BETA1 33.191492639E+00 15.8701E-03 BETA1 /deg 33.191(15) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.191894821E+03 11.9885E-03 A /MHz 10191.894(11) 1 4 B 4.149535865E+03 2.2627E-03 B /MHz 4149.5358(22) 1 5 C 3.000688332E+03 1.5594E-03 C /MHz 3000.6883(15) 1 6 DELTA J 819.083294502E-03 1.0154E-03 DELTA J /kHz 0.8190(10) 1 7 DELTA JK 17.770616996E+00 7.3825E-03 DELTA JK /kHz 17.7706(73) 1 8 DELTA K -6.135346297E+00 46.7109E-03 DELTA K /kHz -6.135(46) 1 9 DDELTA J 268.192081648E-03 509.7627E-06 DDELTA J /kHz 0.26819(50) 1 10 DDELTA K 9.796500968E+00 10.1874E-03 DDELTA K /kHz 9.796(10) 1 11 PHI J 2.354564728E-03 292.2062E-06 PHI J /Hz 0.00235(29) 1 12 PHI JK 119.869797261E-03 3.1522E-03 PHI JK /Hz 0.1198(31) 1 13 PHI KJ -342.725837992E-03 20.7827E-03 PHI KJ /Hz -0.342(20) 1 14 PHI K 641.653604998E-03 27.7662E-03 PHI K /Hz 0.641(27) 1 15 PPHI J 1.130184486E-03 142.8195E-06 PPHI J /Hz 0.00113(14) 1 16 PPHI JK 76.060524422E-03 3.5213E-03 PPHI JK /Hz 0.0760(35) 1 17 PPHI K 229.878907398E-03 26.9200E-03 PPHI K /Hz 0.229(26) 1 18 1 0 1 0 0 0 3.401140332E+03 4.5271E+00 eps_10 /MHz 3401.1(45) 1 19 2 0 1 0 0 0 21.037763515E+00 251.1248E-03 eps_20 /MHz 21.03(25) 1 20 1 0-1 0 0 1 -6.561522367E+00 278.5674E-03 B010_10 /MHz -6.56(27) 1 21 1 0-1 1 0 0 -156.658061875E+00 204.5143E-03 B001_10 /MHz -156.65(20) 1 22 1 0-1 1 0 2 97.132538109E-03 5.0162E-03 B021_10 /MHz 0.0971(50) 1 23 1 0-1 1 2 0 36.918382673E-03 1.0583E-03 B201_10 /MHz 0.0369(10) 1 24 1 0-1 3 0 0 12.368864261E-03 1.1245E-03 B003_10 /MHz 0.0123(11) 1 25 1 0 1 0 0 2 -239.284204697E-03 15.0862E-03 B020_10 /kHz -239.(15) 1 1 0 1 0 0 4 1.000000000E-36 1 26 1 0 1 0 2 0 -46.035341637E-03 922.9017E-06 B200_10 /kHz -46.03(92) 1 27 1 0 1 0 2 2 75.405749592E-06 6.6516E-06 B220_10 /Hz 75.4(66) 1 1 0 1 0 4 0 1.000000000E-36 1 28 1 0 1 2 0 0 -17.962556350E-03 657.6588E-06 B002_10 /kHz -17.96(65) 1 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 29 2 0-1 0 0 1 -484.702111833E-03 30.9449E-03 B010_20 /MHz -0.484(30) 1 30 2 0 1 0 0 2 -45.892673990E-03 2.2648E-03 B020_20 /kHz -45.8(22) 1 31 2 0 1 0 2 0 22.575243031E-03 475.2796E-06 B200_20 /kHz 22.57(47) 1 32 2 0 1 2 0 0 -10.022677050E-03 394.0594E-06 B002_20 /kHz -10.02(39) /////////////////////////////////////////////////////////////////////////////////////////////// further progress /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 6 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.013 4149.530 3000.700 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 3.357396302E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 20.219345822E+00 1 1 0 -1 0 0 1 1.000000000E-36 1 1 0 -1 0 2 1 1.000000000E-36 1 1 0 -1 0 0 3 1.000000000E-36 1 1 0 -1 1 0 0 -157.100000000E+00 1 1 0 -1 1 2 0 21.800000000E-03 1 1 0 -1 3 0 0 31.800000000E-03 1 1 0 -1 1 0 2 1.000000000E-36 1 1 0 1 0 0 2 -251.000000000E-03 1 1 0 1 0 2 0 -60.000000000E-03 1 1 0 1 2 0 0 -38.700000000E-03 1 1 0 1 0 2 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 2 0 2 1.000000000E-36 0 1 0 1 0 0 4 1.000000000E-36 0 1 0 1 0 4 0 1.000000000E-36 0 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 4 0 2 1.000000000E-36 0 2 0 -1 0 0 1 1.000000000E-36 1 2 0 -1 1 0 0 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 2 0 1 0 2 0 31.100000000E-03 1 2 0 1 2 0 0 1.000000000E-36 1 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 568 = 10.90323 Lines fitted = 591 MICROWAVE RMS = 0.143719 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.467966 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 568: 10.9 572: 10.5 530: 10.4 535: -9.6 567: 9.4 591: 8.9 538: 8.7 474: 8.5 485: 8.2 517: -8.2 384: 8.1 369: -7.9 582: -7.9 475: 7.1 578: 6.9 581: -6.8 456: -6.7 547: -6.6 539: 6.6 583: -6.6 486: 6.3 592: 6.3 461: 5.9 455: 5.9 492: -5.8 514: 5.8 558: 5.8 540: -5.7 543: -5.7 518: -5.6 502: -5.6 643: -5.6 457: -5.6 642: -5.5 562: 5.5 533: -5.4 391: 5.4 579: 5.3 500: -5.2 503: -4.8 525: -4.8 569: -4.8 534: 4.7 504: -4.7 524: 4.6 471: -4.6 523: -4.6 440: 4.6 516: -4.6 647: -4.6 35 SINGULAR VALUES USED OUT OF 35, STANDARD DEVIATION = 0.25444594D+01 591 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 40.750593505E-03 19.7150E-06 RHO1 0.040750(19) RHO2 0.000000000E+00 2 BETA1 32.654761870E+00 23.6679E-03 BETA1 /deg 32.654(23) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.191869435E+03 4.6083E-03 A /MHz 10191.8694(46) 1 4 B 4.149531067E+03 1.5713E-03 B /MHz 4149.5310(15) 1 5 C 3.000689454E+03 1.3580E-03 C /MHz 3000.6894(13) 1 6 DELTA J 817.668443023E-03 770.9555E-06 DELTA J /kHz 0.81766(77) 1 7 DELTA JK 17.765990806E+00 7.4580E-03 DELTA JK /kHz 17.7659(74) 1 8 DELTA K -6.301268905E+00 23.6471E-03 DELTA K /kHz -6.301(23) 1 9 DDELTA J 267.945994829E-03 399.4896E-06 DDELTA J /kHz 0.26794(39) 1 10 DDELTA K 9.781238090E+00 7.0031E-03 DDELTA K /kHz 9.7812(70) 1 11 PHI J 1.508467619E-03 235.0986E-06 PHI J /Hz 0.00150(23) 1 12 PHI JK 130.900974531E-03 3.1455E-03 PHI JK /Hz 0.1309(31) 1 13 PHI KJ -298.723865743E-03 11.3543E-03 PHI KJ /Hz -0.298(11) 1 14 PHI K 71.183125857E-03 34.5306E-03 PHI K /Hz 0.071(34) 1 15 PPHI J 732.336862408E-06 118.2619E-06 PPHI J /Hz 0.00073(11) 1 16 PPHI JK 81.140848727E-03 2.7662E-03 PPHI JK /Hz 0.0811(27) 1 17 PPHI K 195.307435650E-03 23.5598E-03 PPHI K /Hz 0.195(23) 1 18 1 0 1 0 0 0 3.573975842E+03 8.1238E+00 eps_10 /MHz 3573.9(81) 1 19 2 0 1 0 0 0 18.046238682E+00 345.2532E-03 eps_20 /MHz 18.04(34) 1 20 1 0-1 0 0 1 -21.525392587E+00 647.3745E-03 B010_10 /MHz -21.52(64) 1 21 1 0-1 0 0 3 15.409195391E-03 718.3153E-06 B030_10 /MHz 0.01540(71) 1 22 1 0-1 0 2 1 719.462459758E-06 77.1157E-06 B210_10 /MHz 0.000719(77) 1 23 1 0-1 1 0 0 -159.474699535E+00 617.4220E-03 B001_10 /MHz -159.47(61) 1 24 1 0-1 1 0 2 93.762753594E-03 8.5909E-03 B021_10 /MHz 0.0937(85) 1 25 1 0-1 1 2 0 35.428533444E-03 868.4170E-06 B201_10 /MHz 0.03542(86) 1 26 1 0-1 3 0 0 15.524066887E-03 920.7529E-06 B003_10 /MHz 0.01552(92) 1 27 1 0 1 0 0 2 -893.477274111E-03 28.3719E-03 B020_10 /kHz -893.(28) 1 1 0 1 0 0 4 1.000000000E-36 1 28 1 0 1 0 2 0 3.692140476E-03 2.0046E-03 B200_10 /kHz 3.6(20) 1 29 1 0 1 0 2 2 115.788775506E-06 2.0146E-06 B220_10 /Hz 115.7(20) 1 1 0 1 0 4 0 1.000000000E-36 1 30 1 0 1 2 0 0 4.211372511E-03 1.0611E-03 B002_10 /kHz 4.2(10) 1 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 31 2 0-1 0 0 1 -86.209479256E-03 30.3502E-03 B010_20 /MHz -0.086(30) 1 32 2 0-1 1 0 0 1.697843148E+00 571.4884E-03 B001_20 /MHz 1.69(57) 1 33 2 0 1 0 0 2 -37.362284819E-03 2.3837E-03 B020_20 /kHz -37.3(23) 1 34 2 0 1 0 2 0 19.546130550E-03 595.4950E-06 B200_20 /kHz 19.54(59) 1 35 2 0 1 2 0 0 -7.734378986E-03 520.3462E-06 B002_20 /kHz -7.73(52) DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.1726724 0.0016110 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.0554193 0.0015121 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 57.5726058 0.0235808 (B,1) 32.4273942 0.0235808 (C,1) 90.0000000 0.0000000 (A,2) 90.0000000 0.0000000 (B,2) 90.0000000 0.0000000 (C,2) 90.0000000 0.0000000 ALPHAQ1 0.0000000 0.0000000 ALPHAQ2 57.2957795 0.0000000 OMEGA 90.0000000 0.0000000 F-NUMBERS (F1,F2,F') (MHz) 165404.16 81.86 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.5172888 0.0027305 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) -10776.0654 24.4887 /////////////////////////////////////////////////////////////////////////////////////////////// FINAL? even more progress and cleaning up /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, first excited state of the torsion (A+E) -1 1 1 6 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 0.040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10192.013 4149.530 3000.700 0.81661 17.8053 -6.6530 0.26634 10.4266 0.000413 0.1768 -0.3720 0.2541 0.000218 0.0925 0.439 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 3.357396302E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 20.219345822E+00 1 1 0 -1 0 0 1 1.000000000E-36 1 1 0 -1 0 2 1 1.000000000E-36 1 1 0 -1 0 0 3 1.000000000E-36 1 1 0 -1 2 0 1 1.000000000E-36 1 1 0 -1 1 0 0 -157.100000000E+00 1 1 0 -1 1 2 0 21.800000000E-03 1 1 0 -1 1 4 0 1.000000000E-36 0 1 0 -1 3 0 0 31.800000000E-03 1 1 0 -1 1 0 2 1.000000000E-36 1 1 0 1 0 0 2 -251.000000000E-03 1 1 0 1 0 2 0 -60.000000000E-03 1 1 0 1 2 0 0 1.000000000E-36 0 1 0 1 0 2 2 1.000000000E-36 1 1 0 1 2 2 0 1.000000000E-36 0 1 0 1 2 0 2 1.000000000E-36 1 1 0 1 0 0 4 1.000000000E-36 1 1 0 1 0 4 0 1.000000000E-36 1 1 0 1 4 0 0 1.000000000E-36 0 1 0 1 2 2 2 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 0 2 0 -1 0 0 1 1.000000000E-36 0 2 0 -1 1 0 0 1.000000000E-36 0 2 0 1 0 0 2 1.000000000E-36 0 2 0 1 0 2 0 31.100000000E-03 1 2 0 1 2 0 0 1.000000000E-36 0 0 0 0 0 0 0 0. 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 618 = 13.27324 State 00: 383 lines MICROWAVE RMS = 0.069628 RMS ERROR = 1.290622 State 10: 296 lines MICROWAVE RMS = 0.186683 RMS ERROR = 3.535271 Lines fitted = 679 MICROWAVE RMS = 0.134761 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.527439 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 618: -13.3 649: 12.4 552: 12.4 617: -11.3 613: 11.0 529: 10.1 603: 9.6 647: -9.3 614: 9.3 555: 9.2 563: 8.7 602: 8.4 596: 8.3 697: -8.0 639: -8.0 636: -7.9 616: -7.6 568: -7.5 415: -6.9 640: 6.9 557: 6.7 666: -6.7 439: -6.4 738: -6.3 739: 6.3 597: 6.3 518: -6.2 604: -5.8 409: 5.7 480: 5.7 481: -5.6 546: -5.5 619: -5.3 570: 5.3 499: 5.2 482: -5.2 608: 5.1 420: -5.1 621: 5.0 544: 5.0 164: 4.9 576: -4.8 644: -4.8 630: 4.7 560: 4.7 524: -4.5 512: 4.5 535: -4.5 569: -4.5 609: 4.5 35 SINGULAR VALUES USED OUT OF 35, STANDARD DEVIATION = 0.25952111D+01 679 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 41.534199030E-03 24.0101E-06 RHO1 0.041534(24) RHO2 0.000000000E+00 2 BETA1 32.116689673E+00 25.8788E-03 BETA1 /deg 32.116(25) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.191847294E+03 2.2134E-03 A /MHz 10191.8472(22) 1 4 B 4.149533386E+03 1.3066E-03 B /MHz 4149.5333(13) 1 5 C 3.000692760E+03 941.1147E-06 C /MHz 3000.69275(94) 1 6 DELTA J 821.167821932E-03 744.4163E-06 DELTA J /kHz 0.82116(74) 1 7 DELTA JK 17.776089245E+00 2.8968E-03 DELTA JK /kHz 17.7760(28) 1 8 DELTA K -6.326648529E+00 11.0628E-03 DELTA K /kHz -6.326(11) 1 9 DDELTA J 269.275615123E-03 385.5259E-06 DDELTA J /kHz 0.26927(38) 1 10 DDELTA K 9.840352459E+00 6.0023E-03 DDELTA K /kHz 9.8403(60) 1 11 PHI J 1.423557611E-03 227.3725E-06 PHI J /Hz 0.00142(22) 1 12 PHI JK 159.851482457E-03 2.1308E-03 PHI JK /Hz 0.1598(21) 1 13 PHI KJ -321.277314846E-03 8.4456E-03 PHI KJ /Hz -0.3212(84) 1 14 PHI K 188.584462855E-03 19.1743E-03 PHI K /Hz 0.188(19) 1 15 PPHI J 560.607314334E-06 114.8775E-06 PPHI J /Hz 0.00056(11) 1 16 PPHI JK 100.629470390E-03 2.2868E-03 PPHI JK /Hz 0.1006(22) 1 17 PPHI K 322.898951737E-03 18.0257E-03 PPHI K /Hz 0.322(18) 1 18 1 0 1 0 0 0 3.571134789E+03 1.5477E+00 eps_10 /MHz 3571.1(15) 1 19 2 0 1 0 0 0 13.419798096E+00 140.3071E-03 eps_20 /MHz 13.41(14) 1 20 1 0-1 0 0 1 -27.807969153E+00 307.5974E-03 B010_10 /MHz -27.80(30) 1 21 1 0-1 0 0 3 13.855106330E-03 112.6077E-06 B030_10 /MHz 0.01385(11) 1 22 1 0-1 0 2 1 4.068171527E-03 105.4278E-06 B210_10 /MHz 0.00406(10) 1 23 1 0-1 1 0 0 -162.188793143E+00 95.2313E-03 B001_10 /MHz -162.188(95) 1 24 1 0-1 1 0 2 -37.888761517E-03 4.2189E-03 B021_10 /MHz -0.0378(42) 1 25 1 0-1 1 2 0 35.545905731E-03 442.5031E-06 B201_10 /MHz 0.03554(44) 1 1 0-1 1 4 0 1.000000000E-36 1 26 1 0-1 2 0 1 1.148782151E-03 69.3978E-06 B012_10 /MHz 0.001148(69) 1 27 1 0-1 3 0 0 17.947996351E-03 473.0966E-06 B003_10 /MHz 0.01794(47) 1 28 1 0 1 0 0 2 -1.061717604E+00 9.1554E-03 B020_10 /kHz -1061.7(91) 1 29 1 0 1 0 0 4 120.005264573E-06 5.5308E-06 B040_10 /Hz 120.0(55) 1 30 1 0 1 0 2 0 23.872719694E-03 457.7977E-06 B200_10 /kHz 23.87(45) 1 31 1 0 1 0 2 2 138.185549113E-06 1.1800E-06 B220_10 /Hz 138.1(11) 1 32 1 0 1 0 4 0 -775.314148601E-09 121.0728E-09 B400_10 /Hz -0.77(12) 1 1 0 1 2 0 0 1.000000000E-36 1 33 1 0 1 2 0 2 138.241626288E-06 4.8380E-06 B022_10 /Hz 138.2(48) 1 1 0 1 2 2 0 1.000000000E-36 1 34 1 0 1 2 2 2 -12.839525154E-09 1.2377E-09 B222_10 /mHz -12.8(12) 1 1 0 1 4 0 0 1.000000000E-36 1 1 0 1 4 0 2 1.000000000E-36 1 2 0-1 0 0 1 1.000000000E-36 1 2 0-1 1 0 0 1.000000000E-36 1 2 0 1 0 0 2 1.000000000E-36 1 35 2 0 1 0 2 0 7.437487924E-03 156.8502E-06 B200_20 /kHz 7.43(15) 1 2 0 1 2 0 0 1.000000000E-36 DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2055189 0.0007417 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.0847710 0.0006604 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 57.0317304 0.0262363 (B,1) 32.9682696 0.0262363 (C,1) 90.0000000 0.0000000 (A,2) 90.0000000 0.0000000 (B,2) 90.0000000 0.0000000 (C,2) 90.0000000 0.0000000 ALPHAQ1 0.0000000 0.0000000 ALPHAQ2 57.2957795 0.0000000 OMEGA 90.0000000 0.0000000 F-NUMBERS (F1,F2,F') (MHz) 163830.33 35.08 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.4647916 0.0011700 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) -10753.6603 4.8028 /////////////////////////////////////////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////////////////////////////////////////