pyruvonitrile, in-plane CCN bend, v_12=1 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 .033653 1 40.717 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 65 1000. 340000. 0.3 10157.640 4175.906 3005.524 0.853060 16.9975 -6.3653 0.282505 10.4405 0.000420 0.17686 -0.37179 0.2519 0.0002239 0.09245 0.4387 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -204.814324206E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -1.636918528E+00 1 1 0 -1 0 0 1 486.431294803E-03 1 1 0 -1 0 2 1 486.431294803E-07 1 1 0 -1 0 0 3 486.431294803E-07 1 1 0 -1 1 0 0 1.000000000E-39 0 1 0 1 0 0 2 22.419436919E-03 1 1 0 1 0 0 4 1.000000000E-39 0 1 0 1 0 2 0 1.000000000E-39 0 1 0 1 0 2 2 -11.075860668E-06 1 1 0 1 0 4 0 1.000000000E-39 0 1 0 1 2 0 0 4.311498210E-03 1 1 0 1 2 0 2 1.000000000E-08 1 1 0 1 2 2 0 1.000000000E-39 0 1 0 1 4 0 0 1.000000000E-39 0 1 0 1 4 0 2 1.000000000E-39 0 2 0 -1 0 0 1 1.000000000E-39 1 2 0 1 0 0 2 1.000000000E-39 0 2 0 1 0 2 0 209.241119337E-06 1 2 0 1 2 0 0 1.000000000E-39 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 14208.000000 0.0 0.030000 ! Scappini,Mader,Dreizler, Z.Nat. 31a,1398(1976) 0 0 2 2 1 1 19174.770000 0.0 0.030000 0 0 2 3 2 1 8478.590000 0.0 0.000000 #excluded 0 0 3 5 2 5 22150.110000 0.0 0.030000 0 0 3 2 2 2 19697.780000 0.0 0.030000 0 0 3 1 2 1 20940.540000 0.0 0.030000 0 0 3 1 2 2 15973.920000 0.0 0.030000 0 0 3 2 2 1 24664.310000 0.0 0.030000 0 0 3 3 2 3 23197.070000 0.0 0.030000 0 0 3 3 3 1 10735.260000 0.0 0.000000 #excluded 0 0 3 7 3 5 32179.860000 0.0 0.030000 0 0 3 6 3 4 32927.380000 0.0 0.030000 0 0 3 4 3 2 23305.280000 0.0 0.030000 0 0 4 2 3 2 26109.850000 0.0 0.030000 0 0 4 7 3 7 29079.280000 0.0 0.030000 0 0 4 6 3 6 29001.840000 0.0 0.030000 0 0 4 4 3 4 28605.270000 0.0 0.030000 0 0 4 1 3 2 23588.870000 0.0 0.030000 0 0 4 2 3 1 29833.600000 0.0 0.030000 0 0 4 1 3 1 27312.680000 0.0 0.030000 0 0 4 7 4 5 31240.240000 0.0 0.000000 #excluded 0 0 4 6 4 4 33323.710000 0.0 0.000000 #excluded 0 0 26 1 25 1 159160.813700 1.0 0.050000 ! IFPAN MMW, A+E state aR-type blends for Ka=0,1 1 0 26 1 25 1 159160.813700 -1.0 0.050000 0 0 30 1 29 1 183193.056600 1.0 0.050000 1 0 30 1 29 1 183193.056600 -1.0 0.050000 0 0 31 1 30 1 189200.756500 1.0 0.050000 1 0 31 1 30 1 189200.756500 -1.0 0.050000 0 0 32 1 31 1 195208.158500 1.0 0.050000 1 0 32 1 31 1 195208.158500 -1.0 0.050000 0 0 34 1 33 1 207222.390200 1.0 0.050000 1 0 34 1 33 1 207222.390200 -1.0 0.050000 0 0 35 1 34 1 213229.126500 1.0 0.050000 1 0 35 1 34 1 213229.126500 -1.0 0.050000 0 0 37 1 36 1 225241.851600 1.0 0.050000 1 0 37 1 36 1 225241.851600 -1.0 0.050000 0 0 46 1 45 1 279285.765000 1.0 0.050000 1 0 46 1 45 1 279285.765000 -1.0 0.050000 0 0 49 1 48 1 297294.818200 1.0 0.050000 1 0 49 1 48 1 297294.818200 -1.0 0.050000 0 0 52 1 51 1 315300.804030 1.0 0.050000 1 0 52 1 51 1 315300.804030 -1.0 0.050000 0 0 53 1 52 1 321302.109800 1.0 0.050000 1 0 53 1 52 1 321302.109800 -1.0 0.050000 0 0 25 4 24 4 158948.788400 1.0 0.050000 ! v_12=1A, aR-types 0 0 25 3 24 3 158948.788400 -1.0 0.050000 0 0 29 3 28 3 182976.522900 1.0 0.050000 0 0 29 4 28 4 182976.522900 -1.0 0.050000 0 0 30 3 29 3 188983.287300 1.0 0.050000 0 0 30 4 29 4 188983.287300 -1.0 0.050000 0 0 31 3 30 3 194989.908800 1.0 0.050000 0 0 31 4 30 4 194989.908800 -1.0 0.050000 0 0 33 3 32 3 207002.625300 0.0 0.050000 0 0 34 3 33 3 213008.737000 0.0 0.050000 0 0 36 3 35 3 225020.237700 0.0 0.050000 0 0 45 3 44 3 279060.157900 0.0 0.050000 0 0 48 3 47 3 297068.232100 0.0 0.050000 0 0 51 3 50 3 315073.264690 0.0 0.050000 0 0 52 3 51 3 321074.260000 0.0 0.050000 0 0 24 5 23 5 158787.552600 0.0 0.050000 ! 0 0 24 6 23 6 158783.135900 0.0 0.050000 0 0 28 5 27 5 182790.160800 1.0 0.050000 0 0 28 6 27 6 182790.160800 -1.0 0.050000 0 0 29 5 28 5 188792.935400 1.0 0.050000 0 0 29 6 28 6 188792.935400 -1.0 0.050000 0 0 30 5 29 5 194796.102300 1.0 0.050000 0 0 30 6 29 6 194796.102300 -1.0 0.050000 0 0 33 5 32 5 212806.510800 1.0 0.050000 0 0 33 6 32 6 212806.510800 -1.0 0.050000 0 0 35 5 34 5 224813.796700 1.0 0.050000 0 0 35 6 34 6 224813.796700 -1.0 0.050000 0 0 44 5 43 5 278841.137900 0.0 0.050000 0 0 47 6 46 6 296846.392100 0.0 0.050000 0 0 51 6 50 6 320849.146100 0.0 0.050000 0 0 23 7 22 7 158851.467500 0.0 0.050000 0 0 27 7 26 7 182697.444500 0.0 0.050000 0 0 28 7 27 7 188683.037100 0.0 0.050000 0 0 29 7 28 7 194672.483100 0.0 0.050000 0 0 43 7 42 7 278641.479700 0.0 0.050000 0 0 46 7 45 7 296639.927800 0.0 0.050000 0 0 50 7 49 7 320635.403300 0.0 0.050000 0 0 23 8 22 8 158708.924300 0.0 0.050000 ! 0 0 27 8 26 8 182685.131200 0.0 0.050000 0 0 29 8 28 8 194669.161900 0.0 0.050000 0 0 26 9 25 9 182987.515000 0.0 0.050000 0 0 28 9 27 9 194771.265300 0.0 0.050000 0 0 31 9 30 9 212627.575300 0.0 0.050000 0 0 45 9 44 9 296465.875400 0.0 0.050000 0 0 48 9 47 9 314451.044550 30.9 0.050000 0 0 48 10 47 10 314451.044550 -30.9 0.050000 0 0 49 9 48 9 320446.175400 0.0 0.050000 0 0 22 10 21 10 158282.420800 0.0 0.050000 ! 0 0 23 10 22 10 164487.972000 0.0 0.050000 0 0 27 10 26 10 188689.201000 0.0 0.050000 0 0 28 10 27 10 194674.932200 0.0 0.050000 0 0 31 10 30 10 212611.844000 0.0 0.050000 0 0 33 10 32 10 224574.182800 0.0 0.050000 0 0 21 11 20 11 162274.437200 0.0 0.050000 0 0 29 11 28 11 207272.959500 0.0 0.050000 0 0 30 11 29 11 213049.542040 0.0 0.050000 0 0 32 11 31 11 224776.947400 0.0 0.050000 0 0 48 11 47 11 320302.086700 0.0 0.050000 0 0 21 13 20 13 162529.561700 0.0 0.050000 ! 0 0 22 12 21 12 162248.411600 0.0 0.050000 0 0 25 13 24 13 193346.737900 0.0 0.050000 0 0 26 12 25 12 188388.802900 0.0 0.050000 0 0 27 12 26 12 194573.491700 0.0 0.050000 0 0 29 13 28 13 215640.544700 0.0 0.050000 0 0 30 12 29 12 212716.969300 0.0 0.050000 0 0 32 12 31 12 224666.002900 0.0 0.050000 0 0 40 13 39 13 278483.544780 0.0 0.050000 0 0 43 13 42 13 296355.369700 0.0 0.050000 0 0 46 13 45 13 314263.797120 30.1 0.050000 0 0 46 14 45 14 314263.797120 -30.1 0.050000 0 0 47 13 46 13 320238.325200 1.0 0.050000 0 0 47 14 46 14 320238.325200 -1.0 0.050000 ! 0 0 22 14 21 14 163546.269800 0.0 0.050000 0 0 26 14 25 14 192493.310100 0.0 0.050000 0 0 29 14 28 14 212261.824200 0.0 0.050000 0 0 31 14 30 14 224691.392900 0.0 0.050000 0 0 40 14 39 14 278471.471400 0.0 0.050000 0 0 25 15 24 15 193976.202000 0.0 0.050000 0 0 29 15 28 15 224380.854600 0.0 0.050000 0 0 39 15 38 15 278995.297700 0.0 0.050000 0 0 42 15 41 15 296598.785100 0.0 0.050000 0 0 46 15 45 15 320320.907600 0.0 0.050000 0 0 22 16 21 16 163003.714100 0.0 0.050000 ! 0 0 26 16 25 16 193868.835100 0.0 0.050000 0 0 29 16 28 16 215843.855700 0.0 0.050000 0 0 42 16 41 16 296555.419700 0.0 0.050000 0 0 46 16 45 16 320316.904100 0.0 0.050000 0 0 22 17 21 17 163541.009600 0.0 0.050000 0 0 27 17 26 17 207277.800500 0.0 0.050000 0 0 29 17 28 17 225483.576500 0.0 0.050000 0 0 37 17 36 17 276296.869100 0.0 0.050000 0 0 41 17 40 17 297621.017600 0.0 0.050000 0 0 44 17 43 17 314867.929390 0.0 0.050000 0 0 45 17 44 17 320717.460400 0.0 0.050000 0 0 22 19 21 19 162135.026800 0.0 0.050000 ! 0 0 26 19 25 19 193995.644100 0.0 0.050000 0 0 39 19 38 19 296870.378500 0.0 0.050000 0 0 43 19 42 19 316804.055540 0.0 0.050000 0 0 44 19 43 19 322195.484500 0.0 0.050000 0 0 22 18 21 18 162083.510100 0.0 0.050000 0 0 26 18 25 18 193240.562800 0.0 0.050000 0 0 30 18 29 18 224262.596000 0.0 0.050000 0 0 38 18 37 18 278890.063200 0.0 0.050000 0 0 41 18 40 18 296970.375900 0.0 0.050000 0 0 44 18 43 18 314728.499060 0.0 0.050000 0 0 45 18 44 18 320636.758500 0.0 0.050000 0 0 26 21 25 21 192213.489900 0.0 0.050000 ! 0 0 38 21 37 21 296913.074000 0.0 0.050000 0 0 42 21 41 21 322448.833600 0.0 0.050000 0 0 26 20 25 20 192130.867200 0.0 0.050000 0 0 29 20 28 20 215674.182500 0.0 0.050000 0 0 30 20 29 20 223569.967000 0.0 0.050000 0 0 37 20 36 20 276596.679900 0.0 0.050000 0 0 40 20 39 20 296614.404000 0.0 0.050000 0 0 43 20 42 20 315148.394460 0.0 0.050000 0 0 44 20 43 20 321135.638100 0.0 0.050000 0 0 29 22 28 22 214443.166400 0.0 0.050000 ! 0 0 37 22 36 22 277553.113700 0.0 0.050000 0 0 43 22 42 22 320466.188100 0.0 0.050000 0 0 29 23 28 23 214505.939600 0.0 0.050000 0 0 41 23 40 23 320170.928300 0.0 0.050000 0 0 25 25 24 25 182937.148300 1.0 0.050000 ! 0 0 25 24 24 24 182937.148300 -1.0 0.050000 0 0 29 25 28 25 213451.046400 0.0 0.050000 0 0 29 24 28 24 213445.949300 0.0 0.050000 0 0 37 25 36 25 277443.330900 0.0 0.050000 0 0 37 24 36 24 276444.228300 0.0 0.050000 0 0 42 24 41 24 315715.879590 0.0 0.050000 0 0 43 24 42 24 323168.755200 0.0 0.050000 0 0 26 27 25 27 189977.912800 1.0 0.050000 ! 0 0 26 26 25 26 189977.912800 -1.0 0.050000 0 0 29 27 28 27 212685.259900 1.0 0.050000 0 0 29 26 28 26 212685.259900 -1.0 0.050000 0 0 43 26 42 26 322943.277700 0.0 0.050000 0 0 26 29 25 29 189555.402400 0.0 0.050000 ! 0 0 29 29 28 29 212091.054000 1.0 0.050000 0 0 29 28 28 28 212091.054000 -1.0 0.050000 0 0 40 29 39 29 297277.163400 0.0 0.050000 0 0 40 28 39 28 297180.983700 0.0 0.050000 0 0 43 29 42 29 321823.742260 0.0 0.050000 0 0 43 28 42 28 321262.249600 0.0 0.050000 0 0 26 31 25 31 189211.399800 0.0 0.050000 ! 0 0 29 31 28 31 211613.232800 1.0 0.050000 0 0 29 30 28 30 211613.232800 -1.0 0.050000 0 0 40 31 39 31 295780.499300 0.0 0.050000 0 0 43 31 42 31 319560.806800 0.0 0.050000 0 0 40 30 39 30 295770.979500 0.0 0.050000 0 0 26 33 25 33 188924.686400 0.0 0.050000 ! 0 0 38 33 37 33 279243.200200 1.0 0.050000 0 0 38 33 37 33 279243.200200 -1.0 0.050000 0 0 26 35 25 35 188680.751900 0.0 0.050000 ! 0 0 31 35 30 35 225772.367500 0.0 0.050000 0 0 38 35 37 35 278485.394100 1.0 0.050000 0 0 38 34 37 34 278485.394100 -1.0 0.050000 0 0 43 35 42 35 316871.667420 22.4 0.050000 0 0 43 34 42 34 316871.667420 -22.4 0.050000 0 0 22 37 21 37 159135.696100 0.0 0.050000 ! 0 0 26 37 25 37 188469.494200 0.0 0.050000 0 0 31 37 30 37 225428.192500 0.0 0.050000 0 0 38 37 37 37 277853.486400 0.0 0.050000 0 0 43 37 42 37 315923.401230 0.0 0.050000 0 0 26 39 25 39 188283.501000 0.0 0.050000 ! 0 0 27 39 26 39 195628.072600 0.0 0.050000 0 0 31 39 30 39 225129.416600 0.0 0.050000 0 0 38 39 37 39 277316.059200 0.0 0.050000 0 0 43 39 42 39 315131.601160 0.0 0.050000 0 0 44 39 43 39 322759.377460 0.0 0.050000 0 0 26 41 25 41 188117.207900 0.0 0.050000 ! 0 0 27 41 26 41 195444.903400 0.0 0.050000 0 0 38 41 37 41 276851.266200 0.0 0.050000 0 0 43 41 42 41 314457.065520 0.0 0.050000 0 0 44 41 43 41 322034.005400 0.0 0.050000 0 0 26 43 25 43 187966.568600 0.0 0.050000 ! 0 0 27 43 26 43 195279.656400 0.0 0.050000 0 0 31 43 30 43 224631.588400 0.0 0.050000 0 0 38 43 37 43 276443.069300 0.0 0.050000 0 0 42 43 41 43 306354.571350 0.0 0.050000 0 0 43 43 42 43 313872.340170 0.0 0.050000 0 0 44 43 43 43 321407.271000 0.0 0.050000 0 0 31 45 30 45 224419.081000 0.0 0.050000 ! 0 0 38 45 37 45 276080.247200 0.0 0.050000 0 0 44 45 43 45 320857.769400 0.0 0.050000 0 0 26 47 25 47 187699.936500 0.0 0.050000 0 0 31 47 30 47 224224.852600 0.0 0.050000 ! 0 0 38 47 37 47 275753.776000 0.0 0.050000 0 0 41 47 40 47 298004.239000 0.0 0.050000 0 0 42 47 41 47 305446.057620 0.0 0.050000 0 0 44 47 43 47 320369.429100 0.0 0.050000 0 0 26 49 25 49 187579.442500 0.0 0.050000 ! 0 0 27 49 26 49 194857.533200 0.0 0.050000 0 0 31 49 30 49 224045.055000 0.0 0.050000 0 0 38 49 37 49 275456.943800 0.0 0.050000 0 0 41 49 40 49 297641.970800 0.0 0.050000 0 0 42 49 41 49 305059.625210 0.0 0.050000 0 0 44 49 43 49 319931.075600 0.0 0.050000 0 0 26 51 25 51 187465.010000 0.0 0.050000 ! 0 0 27 51 26 51 194733.985500 0.0 0.050000 0 0 31 51 30 51 223877.213900 0.0 0.050000 0 0 41 51 40 51 297311.234200 0.0 0.050000 0 0 44 50 43 51 319532.948400 0.0 0.050000 #labels 0 0 31 53 30 53 223718.978900 0.0 0.050000 ! 0 0 31 55 30 55 223568.763700 0.0 0.050000 ! 0 0 41 55 40 55 296722.967100 0.0 0.050000 0 0 42 55 41 55 304083.049710 0.0 0.050000 0 0 31 57 30 57 223424.836000 0.0 0.050000 ! 0 0 41 57 40 57 296457.365200 0.0 0.050000 0 0 42 57 41 57 303801.949710 0.0 0.050000 0 0 41 59 40 59 296206.662500 0.0 0.050000 ! 0 0 41 61 40 61 295968.403700 0.0 0.050000 ! 0 0 42 61 41 61 303285.700590 0.0 0.050000 0 0 42 65 41 65 302815.215690 0.0 0.000000 # excluded 0 0 42 67 41 67 302592.678310 0.0 0.000000 # excluded 0 0 24 6 23 5 158791.940900 0.0 0.050000 ! v_12=1A, bR-types 0 0 24 5 23 6 158778.808600 0.0 0.050000 0 0 50 5 49 6 314848.955010 0.0 0.050000 0 0 23 8 22 7 159022.060300 0.0 0.050000 0 0 27 8 26 7 182710.588900 0.0 0.050000 0 0 28 8 27 7 188689.791200 0.0 0.050000 0 0 29 8 28 7 194675.978600 0.0 0.050000 0 0 49 8 48 7 314636.884180 0.0 0.050000 0 0 23 7 22 8 158538.258200 0.0 0.050000 0 0 27 7 26 8 182671.915300 0.0 0.050000 0 0 28 7 27 8 188669.818300 0.0 0.050000 0 0 29 7 28 8 194665.690700 0.0 0.050000 0 0 22 10 21 9 163661.731100 0.0 0.050000 0 0 27 10 26 9 189072.354400 0.0 0.050000 0 0 28 10 27 9 194887.614000 0.0 0.050000 0 0 31 10 30 9 212645.181500 0.0 0.050000 0 0 33 10 32 9 224583.363500 0.0 0.050000 0 0 23 9 22 10 162470.095000 0.0 0.050000 0 0 27 9 26 10 188476.691600 0.0 0.050000 0 0 28 9 27 10 194558.788800 0.0 0.050000 0 0 31 9 30 10 212594.034700 0.0 0.050000 0 0 33 9 32 10 224569.465000 0.0 0.050000 0 0 27 11 26 12 192324.108800 0.0 0.050000 0 0 30 11 29 12 212273.909700 0.0 0.050000 0 0 32 11 31 12 224527.844800 0.0 0.050000 0 0 19 12 18 11 187220.335400 0.0 0.050000 0 0 22 12 21 11 187522.507300 0.0 0.050000 0 0 21 12 20 11 187548.661800 0.0 0.050000 0 0 20 12 19 11 187581.663900 0.0 0.050000 0 0 23 12 22 11 187910.231900 0.0 0.050000 0 0 24 12 23 11 189059.838100 0.0 0.050000 0 0 26 12 25 11 194292.164100 0.0 0.050000 0 0 30 12 29 11 213492.759600 0.0 0.050000 0 0 32 12 31 11 224915.263200 0.0 0.050000 0 0 12 13 11 10 158470.990000 0.0 0.050000 0 0 16 13 15 10 189245.967100 0.0 0.050000 0 0 11 15 10 12 164479.002800 0.0 0.050000 0 0 15 15 14 12 192907.037500 0.0 0.050000 0 0 17 15 16 12 207228.091000 0.0 0.050000 0 0 18 15 17 12 214703.219300 0.0 0.050000 0 0 19 14 18 13 215498.033900 0.0 0.050000 0 0 30 14 29 13 224832.192200 0.0 0.050000 0 0 40 14 39 13 278497.475500 0.0 0.050000 0 0 43 14 42 13 296357.522100 0.0 0.050000 0 0 25 13 24 14 158301.331600 0.0 0.050000 0 0 30 13 29 14 214567.156200 0.0 0.050000 0 0 40 13 39 14 278457.330200 0.0 0.050000 0 0 43 13 42 14 296351.377800 0.0 0.050000 0 0 9 16 8 15 163190.782500 1.0 0.050000 0 0 9 17 8 14 163190.782500 -1.0 0.050000 0 0 16 16 15 15 213207.983100 0.0 0.050000 0 0 39 16 38 15 279300.976700 0.0 0.050000 0 0 42 16 41 15 296652.580900 0.0 0.050000 0 0 46 16 45 15 320325.570700 0.0 0.050000 0 0 16 17 15 14 213269.352300 0.0 0.050000 0 0 29 15 28 16 187093.621200 0.0 0.050000 0 0 31 15 30 16 214588.997500 0.0 0.050000 0 0 32 15 31 16 225980.187700 0.0 0.050000 0 0 39 15 38 16 278463.045300 0.0 0.050000 0 0 42 15 41 16 296501.566700 0.0 0.050000 0 0 14 19 13 16 212296.937800 1.0 0.050000 0 0 14 18 13 17 212296.937800 -1.0 0.050000 0 0 23 19 22 16 275420.460700 0.0 0.050000 0 0 28 19 27 16 315704.761750 0.0 0.050000 0 0 41 17 40 18 296011.868300 0.0 0.050000 0 0 44 17 43 18 314542.320340 0.0 0.050000 0 0 45 17 44 18 320531.370000 0.0 0.050000 0 0 24 21 23 18 295885.332400 0.0 0.050000 0 0 27 20 26 19 314467.318550 0.0 0.050000 0 0 28 20 27 19 319867.795900 0.0 0.050000 0 0 36 20 35 19 320508.515000 0.0 0.050000 0 0 42 20 41 19 315962.305780 0.0 0.050000 0 0 43 20 42 19 319514.829700 0.0 0.050000 0 0 12 22 11 21 224096.840400 0.0 0.050000 0 0 22 23 21 20 295624.173380 0.0 0.050000 0 0 26 22 25 21 323254.033900 0.0 0.050000 0 0 26 23 25 20 323337.471030 0.0 0.050000 0 0 44 21 43 22 316305.856270 0.0 0.050000 0 0 24 24 23 23 323053.786700 0.0 0.050000 0 0 24 25 23 22 323054.413900 0.0 0.050000 0 0 22 26 21 25 322139.599800 0.0 0.050000 0 0 14 28 13 27 277762.703700 0.0 0.050000 0 0 20 28 19 27 320952.600100 0.0 0.050000 0 0 15 30 14 29 298049.945700 0.0 0.050000 0 0 18 30 17 29 319658.851600 0.0 0.050000 0 0 36 5 36 3 193756.438410 0.0 0.050000 ! v_12=1A, bQ-types 0 0 41 7 41 5 213593.094980 0.0 0.050000 0 0 34 9 34 7 162973.485100 0.0 0.050000 0 0 39 9 39 7 192367.445100 0.0 0.050000 0 0 43 9 43 7 215743.680400 0.0 0.050000 0 0 34 10 34 8 162975.766200 0.0 0.050000 ! 0 0 35 11 35 9 158298.703290 0.0 0.050000 0 0 41 11 41 9 194023.174690 6.6 0.050000 0 0 41 12 41 10 194023.174690 -6.6 0.050000 0 0 44 11 44 9 211699.078210 6.3 0.050000 0 0 44 12 44 10 211699.078210 -6.3 0.050000 0 0 46 11 46 9 223437.670010 0.0 0.050000 0 0 36 11 36 9 164301.122520 0.0 0.050000 0 0 40 11 40 9 188108.837370 0.0 0.050000 0 0 42 13 42 11 189289.039380 0.0 0.050000 ! 0 0 36 12 36 10 164312.257080 0.0 0.050000 0 0 35 12 35 10 158319.398690 0.0 0.050000 0 0 41 13 41 11 183281.234330 0.0 0.050000 0 0 40 12 40 10 188109.701030 0.0 0.050000 0 0 43 13 43 11 195275.958060 0.0 0.050000 0 0 37 14 37 12 159038.497070 0.0 0.050000 ! 0 0 41 14 41 12 183288.453570 0.0 0.050000 0 0 42 14 42 12 189292.754170 0.0 0.050000 0 0 43 14 43 12 195277.967760 0.0 0.050000 0 0 46 14 46 12 213134.961630 6.7 0.050000 0 0 46 13 46 11 213134.961630 -6.7 0.050000 0 0 48 15 48 13 214188.850200 0.0 0.050000 0 0 46 17 46 15 190188.502000 0.0 0.050000 ! 0 0 48 16 48 14 214190.188000 0.0 0.050000 0 0 50 17 50 15 214827.271100 0.0 0.050000 0 0 41 18 41 16 158763.078600 0.0 0.050000 ! 0 0 46 18 46 16 190242.700900 0.0 0.050000 0 0 50 18 50 16 214832.184000 0.0 0.050000 0 0 44 19 44 17 162802.764200 0.0 0.050000 0 0 48 19 48 17 189744.104100 0.0 0.050000 0 0 52 19 52 17 215004.911700 0.0 0.050000 0 0 44 20 44 18 164267.385200 0.0 0.050000 ! 0 0 48 20 48 18 189922.121100 0.0 0.050000 0 0 50 21 50 19 188494.756110 0.0 0.050000 0 0 52 20 52 18 215022.926600 0.0 0.050000 0 0 54 21 54 19 214657.704110 0.0 0.050000 0 0 49 23 49 21 162151.487660 0.0 0.050000 ! 0 0 50 22 50 20 189029.368430 0.0 0.050000 0 0 51 22 51 20 195515.227400 0.0 0.050000 0 0 48 24 48 22 161805.625350 0.0 0.000000 # excluded 0 0 52 24 52 22 187590.036840 0.0 0.000000 # excluded 0 0 53 24 53 22 194203.335010 0.0 0.000000 # excluded 0 0 55 24 55 22 207358.273410 0.0 0.000000 # excluded 0 0 14 27 14 25 163355.380700 0.0 0.050000 ! 0 0 15 27 15 25 163248.219300 0.0 0.050000 0 0 17 27 17 25 162968.531500 0.0 0.050000 0 0 19 27 19 25 162582.402700 0.0 0.050000 0 0 20 27 20 25 162341.040700 0.0 0.050000 0 0 21 27 21 25 162062.782100 0.0 0.050000 0 0 22 27 22 25 161743.336800 0.0 0.050000 0 0 28 27 28 25 158675.076500 0.0 0.050000 0 0 28 26 28 24 158678.765200 0.0 0.050000 0 0 55 26 55 24 192393.649130 0.0 0.050000 0 0 58 27 58 25 193308.728900 0.0 0.050000 0 0 58 26 58 24 212456.803350 0.0 0.050000 0 0 60 26 60 24 225666.328930 0.0 0.050000 0 0 62 27 62 25 223479.699800 0.0 0.050000 0 0 38 29 38 27 162387.693500 0.0 0.050000 ! 0 0 37 28 37 26 164324.818300 0.0 0.050000 0 0 37 29 37 27 164082.270760 0.0 0.050000 0 0 38 28 38 26 162845.577270 0.0 0.050000 0 0 15 31 15 29 189600.850000 0.0 0.050000 ! 0 0 16 31 16 29 189510.686300 0.0 0.050000 0 0 17 31 17 29 189405.445500 0.0 0.050000 0 0 18 31 18 29 189282.829300 0.0 0.050000 0 0 19 31 19 29 189140.924300 0.0 0.050000 0 0 20 31 20 29 188977.878900 0.0 0.050000 0 0 21 31 21 29 188790.946400 0.0 0.050000 0 0 22 31 22 29 188578.366800 0.0 0.050000 0 0 23 31 23 29 188337.206600 0.0 0.050000 0 0 24 31 24 29 188064.803900 0.0 0.050000 0 0 25 31 25 29 187758.070000 0.0 0.050000 0 0 26 31 26 29 187414.078600 0.0 0.050000 0 0 27 31 27 29 187029.316700 0.0 0.050000 0 0 34 30 34 28 182835.439950 0.0 0.050000 0 0 45 31 45 29 164042.344510 0.0 0.050000 0 0 47 30 47 28 163648.135080 0.0 0.000000 # excluded 0 0 53 30 53 28 162293.954730 0.0 0.050000 0 0 60 30 60 28 194716.818400 0.0 0.050000 0 0 37 32 37 30 194831.976470 0.0 0.050000 ! 0 0 38 33 38 31 193897.429150 0.0 0.050000 0 0 38 32 38 30 193901.179780 0.0 0.050000 0 0 39 33 39 31 192873.502260 0.0 0.050000 0 0 40 33 40 31 191748.346020 0.0 0.050000 0 0 42 33 42 31 189140.917260 0.0 0.050000 0 0 42 32 42 30 189208.879010 0.0 0.050000 0 0 43 32 43 30 187752.816420 0.0 0.050000 0 0 43 33 43 31 187621.155580 0.0 0.050000 0 0 46 32 46 30 182621.996040 0.0 0.050000 0 0 19 35 19 33 215555.997300 0.0 0.050000 ! 0 0 20 35 20 33 215435.060700 0.0 0.050000 0 0 22 35 22 33 215142.828000 0.0 0.050000 0 0 23 35 23 33 214968.312000 0.0 0.050000 0 0 24 35 24 33 214772.524200 0.0 0.050000 0 0 25 35 25 33 214553.657400 0.0 0.050000 0 0 26 35 26 33 214309.774800 0.0 0.050000 0 0 27 35 27 33 214038.640500 0.0 0.050000 0 0 28 35 28 33 213738.260800 0.0 0.050000 0 0 29 35 29 33 213406.141100 0.0 0.050000 0 0 30 35 30 33 213039.727300 0.0 0.050000 0 0 32 35 32 33 212193.238800 0.0 0.050000 0 0 33 35 33 33 211707.075400 0.0 0.050000 0 0 34 37 34 35 224971.764800 0.0 0.050000 ! 0 0 35 37 35 35 224480.744900 0.0 0.050000 0 0 36 37 36 35 223946.164000 0.0 0.050000 0 0 37 37 37 35 223364.637400 0.0 0.050000 ! 0 0 46 36 46 34 215326.489440 0.0 0.050000 0 0 46 37 46 35 215317.262490 0.0 0.050000 0 0 47 36 47 34 214019.512910 0.0 0.050000 0 0 51 39 51 37 224220.843190 0.0 0.050000 ! 0 0 50 39 50 37 225686.345610 0.0 0.050000 0 0 50 38 50 36 225699.957280 0.0 0.050000 0 0 33 45 33 43 279258.725790 0.0 0.050000 ! 0 0 35 45 35 43 278698.674230 0.0 0.050000 0 0 36 45 36 43 278385.259090 0.0 0.050000 0 0 38 45 38 42 277685.033380 0.0 0.050000 0 0 39 45 39 42 277295.280200 0.0 0.050000 0 0 40 45 40 43 276877.048690 0.0 0.050000 0 0 41 45 41 43 276428.706820 0.0 0.050000 0 0 43 45 43 43 275434.644220 0.0 0.050000 0 0 58 46 58 44 277426.670740 5.2 0.050000 ! 0 0 58 47 58 45 277426.670740 -5.2 0.050000 0 0 52 49 52 47 297653.893410 0.0 0.050000 ! 0 0 53 49 53 47 296901.729990 0.0 0.050000 0 0 54 48 54 46 296104.773840 0.0 0.050000 0 0 27 50 27 48 320102.159670 0.0 0.050000 ! 0 0 28 51 28 48 319968.315940 0.0 0.050000 0 0 30 50 30 49 319668.073730 0.0 0.050000 0 0 31 50 31 48 319500.259120 0.0 0.050000 0 0 42 51 42 49 316643.539650 0.0 0.050000 0 0 43 50 43 49 316268.986010 0.0 0.050000 0 0 44 50 44 49 315870.853800 0.0 0.050000 0 0 45 51 45 49 315448.186280 0.0 0.050000 0 0 47 50 47 48 314523.473190 0.0 0.050000 0 0 18 31 17 29 319658.847140 0.0 0.050000 ! v_12=1A, nominal cR-types 0 0 15 30 14 28 298049.945710 0.0 0.050000 0 0 14 29 13 27 277762.703740 0.0 0.050000 1 0 2 1 1 1 14206.870000 0.0 0.030000 ! Scappini,Mader,Dreizler, Z.Nat. 31a,1398(1976) 1 0 2 2 1 1 19173.870000 0.0 0.030000 1 0 2 3 2 1 8477.480000 0.0 0.030000 1 0 3 2 2 2 19696.900000 0.0 0.030000 1 0 3 1 2 1 20939.110000 0.0 0.030000 1 0 3 1 2 2 15972.160000 0.0 0.030000 1 0 3 2 2 1 24663.780000 0.0 0.030000 1 0 3 3 2 3 23194.000000 0.0 0.030000 1 0 3 3 3 1 10732.280000 0.0 0.030000 1 0 4 2 3 2 26108.830000 0.0 0.030000 1 0 4 1 3 2 23586.700000 0.0 0.030000 1 0 4 2 3 1 29833.600000 0.0 0.030000 1 0 4 1 3 1 27311.370000 0.0 0.030000 1 0 25 3 24 3 158946.250900 1.0 0.050000 ! IFPAN MMW, v_12=1E, aR-types 1 0 25 4 24 4 158946.250900 -1.0 0.050000 1 0 29 3 28 3 182974.027800 1.0 0.050000 1 0 29 4 28 4 182974.027800 -1.0 0.050000 1 0 30 3 29 3 188980.811400 1.0 0.050000 1 0 30 4 29 4 188980.811400 -1.0 0.050000 1 0 31 3 30 3 194987.430300 0.0 0.050000 1 0 33 3 32 3 207000.179500 0.0 0.050000 1 0 34 3 33 3 213006.301900 0.0 0.050000 1 0 36 3 35 3 225017.835100 0.0 0.050000 1 0 45 3 44 3 279057.899200 0.0 0.050000 1 0 48 3 47 3 297066.027700 0.0 0.050000 1 0 51 3 50 3 315071.091400 0.0 0.050000 1 0 52 3 51 3 321072.102700 0.0 0.050000 1 0 24 5 23 5 158783.135900 0.0 0.050000 ! 1 0 28 5 27 5 182785.839800 1.0 0.050000 1 0 28 6 27 6 182785.839800 -1.0 0.050000 1 0 29 5 28 5 188788.650300 1.0 0.050000 1 0 29 6 28 6 188788.650300 -1.0 0.050000 1 0 30 5 29 5 194791.801900 1.0 0.050000 1 0 30 6 29 6 194791.801900 -1.0 0.050000 1 0 33 5 32 5 212802.290300 1.0 0.050000 1 0 33 6 32 6 212802.290300 -1.0 0.050000 1 0 35 5 34 5 224809.649400 1.0 0.050000 1 0 35 6 34 6 224809.649400 -1.0 0.050000 1 0 44 5 43 5 278837.179900 0.0 0.050000 1 0 47 5 46 5 296842.488500 0.0 0.050000 1 0 50 5 49 5 314845.101980 0.0 0.050000 1 0 51 5 50 5 320845.390400 0.0 0.050000 1 0 24 6 23 6 158778.808800 0.0 0.050000 ! 1 0 23 7 22 7 158845.776100 0.0 0.050000 1 0 27 7 26 7 182691.374700 0.0 0.050000 1 0 28 7 27 7 188677.101200 0.0 0.050000 1 0 29 7 28 7 194666.667800 0.0 0.050000 1 0 43 7 42 7 278636.026600 0.0 0.050000 1 0 46 7 45 7 296634.598300 0.0 0.050000 1 0 49 7 48 7 314631.658400 31.5 0.050000 1 0 49 8 48 8 314631.658400 -31.5 0.050000 1 0 50 7 49 7 320630.284600 0.0 0.050000 1 0 23 8 22 8 158702.645600 0.0 0.050000 1 0 27 8 26 8 182679.193000 0.0 0.050000 1 0 28 8 27 8 188670.762400 0.0 0.050000 1 0 29 8 28 8 194663.361500 0.0 0.050000 1 0 34 8 33 8 224642.708200 1.0 0.050000 1 0 34 7 33 7 224642.708200 -1.0 0.050000 1 0 26 9 25 9 182980.762200 0.0 0.050000 1 0 27 9 26 9 188852.982600 0.0 0.050000 1 0 28 9 27 9 194764.253500 0.0 0.050000 1 0 31 9 30 9 212620.449700 0.0 0.050000 1 0 33 9 32 9 224571.632000 0.0 0.050000 1 0 45 9 44 9 296459.421700 1.0 0.050000 1 0 45 10 44 10 296459.421700 -1.0 0.050000 1 0 48 10 47 10 314444.534360 30.9 0.050000 1 0 48 9 47 9 314444.534360 -30.9 0.050000 1 0 49 9 48 9 320440.056000 0.0 0.050000 1 0 22 10 21 10 158273.293000 0.0 0.050000 1 0 26 10 25 10 182683.146600 0.0 0.050000 ! 1 0 27 10 26 10 188681.614100 0.0 0.050000 1 0 28 10 27 10 194667.602400 0.0 0.050000 1 0 33 10 32 10 224567.155600 0.0 0.050000 1 0 48 11 47 11 320294.935200 0.0 0.050000 1 0 21 11 20 11 162260.575900 0.0 0.050000 1 0 29 11 28 11 207265.824900 0.0 0.050000 1 0 30 11 29 11 213042.216400 0.0 0.050000 1 0 32 11 31 11 224769.164000 0.0 0.050000 1 0 47 11 46 11 314306.519660 30.5 0.050000 1 0 47 12 46 12 314306.519660 -30.5 0.050000 1 0 22 12 21 12 162235.090700 0.0 0.050000 ! 1 0 26 12 25 12 188378.422600 0.0 0.050000 1 0 30 12 29 12 212708.303900 0.0 0.050000 1 0 32 12 31 12 224657.701600 0.0 0.050000 1 0 21 13 20 13 162505.743400 0.0 0.050000 1 0 25 13 24 13 193332.382900 0.0 0.050000 1 0 29 13 28 13 215635.296100 0.0 0.050000 1 0 43 13 42 13 296347.246000 0.0 0.050000 1 0 47 13 46 13 320230.517300 1.0 0.050000 1 0 47 14 46 14 320230.517300 -1.0 0.050000 ! 1 0 22 14 21 14 163530.252100 0.0 0.050000 1 0 26 14 25 14 192478.526800 0.0 0.050000 1 0 29 14 28 14 212249.638500 0.0 0.050000 1 0 31 14 30 14 224680.895500 0.0 0.050000 1 0 25 15 24 15 193949.093900 0.0 0.050000 1 0 39 15 38 15 278987.098700 0.0 0.050000 1 0 42 15 41 15 296590.229800 0.0 0.050000 1 0 45 15 44 15 314368.247410 0.0 0.050000 1 0 46 15 45 15 320312.508200 0.0 0.050000 1 0 40 14 39 14 278463.043200 0.0 0.050000 1 0 22 17 21 17 163512.317200 0.0 0.050000 ! 1 0 25 17 24 17 188955.096900 0.0 0.050000 1 0 27 17 26 17 207246.975400 0.0 0.050000 1 0 29 17 28 17 225453.970400 0.0 0.050000 1 0 37 17 36 17 276293.272200 0.0 0.050000 1 0 41 17 40 17 297613.769400 0.0 0.050000 1 0 45 17 44 17 320709.399800 0.0 0.050000 1 0 22 16 21 16 162996.033900 0.0 0.050000 1 0 26 16 25 16 193850.381900 0.0 0.050000 1 0 29 16 28 16 215826.832400 0.0 0.050000 1 0 39 16 38 16 278759.496100 0.0 0.050000 1 0 42 16 41 16 296546.778200 0.0 0.050000 1 0 46 16 45 16 320308.557800 0.0 0.050000 1 0 22 18 21 18 162090.081300 0.0 0.050000 ! 1 0 22 19 21 19 162095.594500 0.0 0.050000 1 0 26 19 25 19 193967.418900 0.0 0.050000 1 0 26 18 25 18 193226.568800 0.0 0.050000 1 0 30 18 29 18 224242.304500 0.0 0.050000 1 0 38 18 37 18 278878.477400 0.0 0.050000 1 0 38 18 37 18 278878.479700 0.0 0.050000 1 0 39 19 38 19 296867.182300 0.0 0.050000 1 0 41 18 40 18 296960.795100 0.0 0.050000 1 0 43 19 42 19 316799.515090 0.0 0.050000 1 0 44 19 43 19 322189.912700 0.0 0.050000 1 0 44 18 43 18 314719.777010 0.0 0.050000 1 0 45 18 44 18 320628.151500 0.0 0.050000 1 0 26 20 25 20 192139.111500 0.0 0.050000 ! 1 0 26 21 25 21 192167.555000 0.0 0.050000 1 0 29 20 28 20 215660.049300 0.0 0.050000 1 0 30 20 29 20 223551.358600 0.0 0.050000 1 0 30 21 29 21 224554.301210 0.0 0.050000 1 0 37 20 36 20 276578.585900 0.0 0.050000 1 0 38 21 37 21 296886.526800 0.0 0.050000 1 0 42 21 41 21 322445.174900 0.0 0.050000 1 0 43 20 42 20 315138.097800 0.0 0.050000 1 0 44 20 43 20 321126.072200 0.0 0.050000 1 0 29 22 28 22 214448.052600 0.0 0.050000 ! 1 0 29 23 28 23 214460.926000 0.0 0.050000 1 0 37 22 36 22 277530.408600 0.0 0.050000 1 0 41 23 40 23 320140.319700 0.0 0.050000 1 0 43 22 42 22 320451.861400 0.0 0.050000 1 0 25 25 24 25 182915.818200 0.0 0.050000 ! 1 0 29 25 28 25 213423.650400 0.0 0.050000 1 0 37 25 36 25 277413.754300 0.0 0.050000 1 0 25 24 24 24 182927.625500 0.0 0.050000 1 0 29 24 28 24 213436.377100 0.0 0.050000 1 0 37 24 36 24 276421.895600 0.0 0.050000 1 0 42 24 41 24 315694.020840 0.0 0.050000 1 0 43 24 42 24 323148.341000 0.0 0.050000 1 0 26 26 25 26 189969.097600 0.0 0.050000 ! 1 0 26 27 25 27 189956.271300 0.0 0.050000 1 0 29 26 28 26 212674.959800 0.0 0.050000 1 0 29 27 28 27 212661.223900 0.0 0.050000 1 0 42 26 41 26 314929.805310 0.0 0.050000 1 0 43 26 42 26 322919.146200 0.0 0.050000 1 0 26 28 25 28 189547.970310 0.0 0.050000 ! 1 0 26 29 25 29 189534.606700 0.0 0.050000 1 0 29 29 28 29 212067.877800 0.0 0.050000 1 0 29 28 28 28 212082.325600 0.0 0.050000 1 0 40 28 39 28 297172.426410 0.0 0.050000 1 0 43 29 42 29 321796.122800 0.0 0.050000 1 0 43 28 42 28 321239.266600 0.0 0.050000 1 0 26 31 25 31 189191.207100 0.0 0.050000 ! 1 0 29 31 28 31 211590.818800 0.0 0.050000 1 0 29 30 28 30 211605.847670 0.0 0.050000 1 0 40 31 39 31 295746.970600 0.0 0.050000 1 0 40 30 39 30 295762.709530 0.0 0.050000 1 0 26 32 25 32 188919.743530 0.0 0.050000 ! 1 0 26 33 25 33 188904.889000 0.0 0.050000 1 0 38 33 37 33 279215.979200 0.0 0.050000 1 0 38 32 37 32 279233.842520 0.0 0.050000 1 0 26 35 25 35 188661.708700 0.0 0.050000 ! 1 0 31 35 30 35 225750.035300 0.0 0.050000 1 0 31 34 30 34 225767.308480 0.0 0.050000 1 0 38 35 37 35 278459.170900 0.0 0.050000 1 0 38 34 37 34 278477.922670 0.0 0.050000 1 0 43 35 42 35 316843.410360 0.0 0.050000 1 0 43 34 42 34 316862.110940 0.0 0.050000 1 0 22 37 21 37 159120.141400 0.0 0.050000 ! 1 0 26 37 25 37 188451.072700 0.0 0.050000 1 0 31 37 30 37 225406.567400 0.0 0.050000 1 0 31 36 30 36 225424.611060 0.0 0.050000 1 0 38 37 37 37 277828.179800 0.0 0.050000 1 0 38 36 37 36 277847.717930 0.0 0.050000 1 0 43 37 42 37 315896.234000 0.0 0.050000 1 0 43 36 42 36 315915.810440 0.0 0.050000 1 0 26 39 25 39 188265.654700 0.0 0.050000 ! 1 0 27 39 26 39 195609.540300 0.0 0.050000 1 0 27 38 26 38 195626.575970 0.0 0.050000 1 0 31 38 30 38 225127.338960 0.0 0.050000 1 0 31 39 30 39 225108.670600 0.0 0.050000 1 0 38 38 37 38 277311.995280 0.0 0.050000 1 0 38 39 37 39 277291.669900 0.0 0.050000 1 0 43 39 42 39 315105.500920 0.0 0.050000 1 0 43 38 42 38 315126.027700 0.0 0.050000 1 0 44 39 43 39 322732.893400 0.0 0.050000 1 0 44 38 43 38 322753.331420 0.0 0.050000 1 0 26 41 25 41 188099.917500 0.0 0.050000 ! 1 0 27 41 26 41 195427.236800 0.0 0.050000 1 0 31 41 30 41 224846.346200 0.0 0.050000 1 0 31 40 30 40 224865.387330 0.0 0.050000 1 0 38 41 37 41 276827.649500 0.0 0.050000 1 0 38 40 37 40 276848.783440 0.0 0.050000 1 0 43 40 42 40 314453.267050 0.0 0.050000 1 0 43 41 42 41 314431.754690 0.0 0.050000 1 0 44 40 43 40 322029.940350 0.0 0.050000 1 0 44 41 43 41 322008.526900 0.0 0.050000 1 0 26 42 25 42 187967.657880 0.0 0.050000 ! 1 0 26 43 25 43 187950.044000 0.0 0.050000 1 0 27 42 26 42 195280.592080 0.0 0.050000 1 0 27 43 26 43 195262.570600 0.0 0.050000 1 0 31 43 30 43 224612.265200 0.0 0.050000 1 0 38 43 37 43 276420.519900 0.0 0.050000 1 0 43 42 42 42 313870.353250 0.0 0.050000 1 0 44 42 43 42 321405.096360 0.0 0.050000 1 0 44 43 43 43 321382.698710 0.0 0.050000 1 0 26 44 25 44 187830.616190 0.0 0.050000 ! 1 0 31 44 30 44 224420.990760 0.0 0.050000 1 0 38 44 37 44 276081.076270 0.0 0.050000 1 0 38 45 37 45 276058.595500 0.0 0.050000 1 0 44 45 43 45 320834.097000 0.0 0.050000 1 0 26 47 25 47 187684.752000 0.0 0.050000 ! 1 0 27 47 26 47 194972.682800 0.0 0.050000 1 0 31 47 30 47 224207.017800 0.0 0.050000 1 0 31 46 30 46 224227.971530 0.0 0.050000 1 0 38 47 37 47 275733.092600 0.0 0.050000 1 0 41 47 40 47 297982.511500 0.0 0.050000 1 0 42 46 41 46 305447.507030 0.0 0.050000 1 0 42 47 41 47 305423.994930 0.0 0.050000 1 0 44 47 43 47 320347.092800 0.0 0.050000 1 0 41 46 40 46 298005.998790 0.0 0.050000 1 0 31 48 30 48 224049.575320 0.0 0.050000 ! 1 0 31 49 30 49 224028.225070 0.0 0.050000 1 0 41 48 40 48 297645.345620 0.0 0.050000 1 0 42 49 41 49 305038.705610 0.0 0.050000 1 0 42 48 41 48 305062.845830 0.0 0.050000 1 0 44 48 43 48 319933.886230 0.0 0.050000 1 0 44 49 43 49 319909.587740 0.0 0.050000 1 0 31 50 30 50 223883.034740 0.0 0.050000 ! 1 0 31 51 30 51 223861.164870 0.0 0.050000 1 0 42 50 41 50 304712.264080 0.0 0.050000 1 0 42 51 41 51 304687.598980 0.0 0.050000 1 0 44 50 43 50 319537.439890 0.0 0.050000 1 0 44 51 43 51 319512.739550 0.0 0.050000 1 0 41 54 40 54 296730.792990 0.0 0.050000 ! 1 0 41 55 40 55 296705.331810 0.0 0.050000 1 0 42 55 41 55 304065.169270 0.0 0.050000 1 0 42 54 41 54 304090.786890 0.0 0.050000 1 0 42 56 41 56 303811.187640 0.0 0.050000 ! 1 0 42 57 41 57 303785.302180 0.0 0.050000 1 0 41 58 40 58 296217.421160 0.0 0.050000 ! 1 0 41 59 40 59 296191.294270 0.0 0.050000 1 0 42 59 41 59 303521.621270 0.0 0.050000 1 0 42 58 41 58 303547.740780 0.0 0.050000 1 0 24 6 23 5 158787.556700 0.0 0.050000 ! v_12=1E, bR-types 1 0 24 5 23 6 158774.409400 0.0 0.050000 1 0 27 8 26 7 182704.771800 0.0 0.050000 1 0 28 8 27 7 188684.021700 0.0 0.050000 1 0 29 8 28 7 194670.151800 0.0 0.050000 1 0 23 7 22 8 158531.464800 0.0 0.050000 1 0 27 7 26 8 182665.975900 0.0 0.050000 1 0 28 7 27 8 188663.915200 0.0 0.050000 1 0 29 7 28 8 194659.893400 0.0 0.050000 1 0 22 10 21 9 163665.185700 0.0 0.050000 1 0 26 10 25 9 183365.370900 0.0 0.050000 1 0 27 10 26 9 189066.253600 0.0 0.050000 1 0 28 10 27 9 194880.914000 0.0 0.050000 1 0 31 10 30 9 212638.273500 0.0 0.050000 1 0 33 10 32 9 224576.398000 0.0 0.050000 1 0 23 9 22 10 162455.675600 0.0 0.050000 1 0 27 9 26 10 188468.368900 0.0 0.050000 1 0 33 9 32 10 224562.341000 0.0 0.050000 1 0 42 9 41 10 278475.999700 0.0 0.050000 1 0 19 12 18 11 187232.553500 0.0 0.050000 1 0 22 12 21 11 187542.637700 0.0 0.050000 1 0 21 12 20 11 187568.037800 0.0 0.050000 1 0 20 12 19 11 187598.191600 0.0 0.050000 1 0 23 12 22 11 187928.853200 0.0 0.050000 1 0 26 12 25 11 194297.505400 0.0 0.050000 1 0 30 12 29 11 213487.049800 0.0 0.050000 1 0 32 12 31 11 224907.928600 0.0 0.050000 1 0 30 11 29 12 212263.457600 0.0 0.050000 1 0 32 11 31 12 224518.905500 0.0 0.050000 1 0 25 13 24 14 158242.720600 0.0 0.050000 1 0 30 13 29 14 214542.984400 0.0 0.050000 1 0 40 13 39 14 278448.985100 0.0 0.050000 1 0 43 13 42 14 296343.210400 0.0 0.050000 1 0 17 15 16 12 207244.168980 0.0 0.050000 1 0 18 15 17 12 214699.676720 0.0 0.050000 1 0 19 14 18 13 215487.110120 0.0 0.050000 1 0 30 14 29 13 224839.613500 0.0 0.050000 1 0 40 14 39 13 278489.259400 0.0 0.050000 1 0 43 14 42 13 296349.278900 0.0 0.050000 1 0 39 16 38 15 279294.074700 0.0 0.050000 1 0 42 16 41 15 296644.439800 0.0 0.050000 1 0 29 15 28 16 187024.261400 0.0 0.050000 1 0 31 15 30 16 214536.268300 0.0 0.050000 1 0 32 15 31 16 225937.430800 0.0 0.050000 1 0 42 15 41 16 296492.551100 0.0 0.050000 1 0 46 15 45 16 320303.883000 0.0 0.050000 1 0 28 19 27 16 315667.797350 0.0 0.050000 1 0 45 18 44 17 320815.082200 0.0 0.050000 1 0 41 17 40 18 295998.118400 0.0 0.050000 1 0 45 17 44 18 320522.149000 0.0 0.050000 1 0 28 21 27 18 323397.960140 0.0 0.050000 1 0 28 20 27 19 319845.412650 0.0 0.050000 1 0 36 20 35 19 320566.997600 0.0 0.050000 1 0 42 20 41 19 315975.284910 0.0 0.050000 1 0 43 20 42 19 319521.122200 0.0 0.050000 1 0 41 19 40 20 296006.144100 0.0 0.050000 1 0 41 21 40 22 275698.651480 0.0 0.050000 1 0 36 6 36 4 193689.759580 0.0 0.050000 ! v_12=1E, bQ-types 1 0 41 7 41 6 213524.113180 0.0 0.050000 1 0 34 9 34 7 162918.690340 0.0 0.050000 1 0 37 8 37 6 190275.437420 0.0 0.050000 1 0 43 9 43 8 215678.023600 0.0 0.050000 1 0 34 10 34 8 162921.193100 0.0 0.050000 1 0 35 11 35 9 158245.806500 0.0 0.050000 1 0 36 11 36 9 164247.406500 0.0 0.050000 1 0 44 11 44 9 211637.661000 0.0 0.050000 1 0 46 11 46 9 223374.499400 0.0 0.050000 1 0 35 12 35 10 158266.703290 0.0 0.050000 ! 1 0 37 13 37 11 158905.123900 0.0 0.050000 1 0 41 12 41 10 193964.532590 6.6 0.050000 1 0 41 11 41 9 193964.532590 -6.6 0.050000 1 0 41 13 41 11 183226.086100 0.0 0.050000 1 0 43 13 43 11 195219.697400 0.0 0.050000 1 0 45 13 45 11 207139.327700 0.0 0.050000 1 0 48 13 48 11 224912.760300 0.0 0.050000 1 0 39 15 39 13 158854.781000 0.0 0.050000 ! 1 0 43 14 43 12 195221.802930 0.0 0.050000 1 0 44 15 44 13 189949.839800 0.0 0.050000 1 0 45 14 45 12 207139.935620 0.0 0.050000 1 0 48 15 48 13 214133.904600 0.0 0.050000 1 0 50 15 50 13 226098.992800 0.0 0.050000 1 0 44 16 44 14 189964.926600 0.0 0.050000 ! 1 0 48 16 48 14 214135.144400 0.0 0.050000 1 0 41 18 41 16 158713.338400 0.0 0.050000 ! 1 0 44 19 44 17 162748.173560 0.0 0.050000 1 0 46 18 46 16 190191.447500 0.0 0.050000 1 0 48 19 48 17 189693.986480 0.0 0.050000 1 0 50 18 50 16 214780.484700 0.0 0.050000 1 0 52 19 52 17 214956.240550 0.0 0.050000 1 0 44 20 44 18 164218.920700 0.0 0.050000 ! 1 0 46 21 46 19 159174.085690 0.0 0.050000 1 0 48 20 48 18 189872.910420 0.0 0.050000 1 0 52 20 52 18 214974.312810 0.0 0.050000 1 0 54 21 54 19 214611.963930 0.0 0.050000 1 0 46 22 46 20 162998.317570 0.0 0.050000 1 0 51 22 51 20 195468.526720 0.0 0.050000 1 0 13 27 13 25 163448.618000 0.0 0.050000 ! 1 0 15 27 15 25 163252.915200 0.0 0.050000 1 0 18 27 18 25 162795.867400 0.0 0.050000 1 0 19 27 19 25 162588.306300 0.0 0.050000 1 0 20 27 20 25 162347.379000 0.0 0.050000 1 0 22 27 22 25 161750.616500 0.0 0.050000 1 0 28 27 28 25 158688.548700 0.0 0.050000 1 0 22 26 22 24 161722.488810 0.0 0.050000 1 0 20 26 20 24 162318.046480 0.0 0.050000 1 0 19 26 19 24 162558.299700 0.0 0.050000 1 0 18 26 18 24 162765.436990 0.0 0.050000 1 0 17 26 17 24 162942.749320 0.0 0.050000 1 0 16 26 16 24 163093.500560 0.0 0.050000 1 0 15 26 15 24 163220.753140 0.0 0.050000 1 0 37 28 37 26 164288.799910 0.0 0.050000 ! 1 0 37 29 37 27 164141.584130 0.0 0.050000 1 0 38 29 38 27 162440.952970 0.0 0.050000 1 0 38 28 38 26 162820.070210 0.0 0.050000 1 0 17 31 17 29 189408.142600 0.0 0.050000 ! 1 0 18 31 18 29 189285.714600 0.0 0.050000 1 0 18 30 18 28 189255.106330 0.0 0.050000 1 0 19 30 19 28 189114.225090 0.0 0.050000 1 0 19 31 19 29 189144.093700 0.0 0.050000 1 0 20 30 20 28 188951.995490 0.0 0.050000 1 0 21 30 21 28 188766.185920 0.0 0.050000 1 0 22 30 22 28 188554.691970 0.0 0.050000 1 0 22 31 22 29 188582.868600 0.0 0.050000 1 0 23 31 23 29 188342.285400 0.0 0.050000 1 0 24 31 24 29 188070.292700 0.0 0.050000 1 0 25 30 25 28 187737.883850 0.0 0.050000 1 0 25 31 25 29 187764.149800 0.0 0.050000 1 0 26 31 26 29 187420.883800 0.0 0.050000 1 0 27 31 27 29 187036.738300 0.0 0.050000 1 0 27 30 27 28 187011.647960 0.0 0.050000 1 0 34 31 34 29 182847.714700 0.0 0.050000 1 0 45 31 45 29 164076.444700 0.0 0.050000 1 0 48 30 48 28 162109.266610 0.0 0.050000 1 0 36 33 36 31 195694.287300 0.0 0.050000 ! 1 0 37 32 37 30 194828.361770 0.0 0.050000 1 0 37 33 37 31 194845.499000 0.0 0.050000 1 0 38 33 38 31 193914.665400 0.0 0.050000 1 0 38 32 38 30 193898.530520 0.0 0.050000 1 0 39 33 39 31 192893.897900 0.0 0.050000 1 0 39 32 39 30 192878.910450 0.0 0.050000 1 0 40 33 40 31 191773.878700 0.0 0.050000 1 0 40 32 40 30 191760.987600 0.0 0.050000 1 0 43 33 43 31 187662.009470 0.0 0.050000 1 0 46 32 46 30 182642.438850 0.0 0.050000 1 0 51 33 51 31 162580.795830 0.0 0.050000 1 0 20 34 20 32 215406.345280 0.0 0.050000 ! 1 0 22 35 22 33 215144.586600 0.0 0.050000 1 0 23 35 23 33 214970.561000 0.0 0.050000 1 0 24 35 24 33 214775.411700 0.0 0.050000 1 0 25 34 25 32 214530.471950 0.0 0.050000 1 0 25 35 25 33 214557.016900 0.0 0.050000 1 0 26 35 26 33 214313.691500 0.0 0.050000 1 0 26 34 26 32 214287.760200 0.0 0.050000 1 0 27 34 27 32 214018.032490 0.0 0.050000 1 0 27 35 27 33 214043.259300 0.0 0.050000 1 0 28 35 28 33 213743.432300 0.0 0.050000 1 0 28 34 28 32 213718.875650 0.0 0.050000 1 0 29 35 29 33 213411.971800 0.0 0.050000 1 0 29 34 29 32 213388.022940 0.0 0.050000 1 0 31 35 31 33 212643.825000 0.0 0.050000 1 0 32 35 32 33 212201.362000 0.0 0.050000 1 0 33 34 33 32 211695.070450 0.0 0.050000 1 0 33 35 33 33 211716.073100 0.0 0.050000 1 0 32 37 32 35 225840.919800 0.0 0.050000 ! 1 0 32 36 32 34 225819.009640 0.0 0.050000 1 0 33 37 33 35 225429.483000 0.0 0.050000 1 0 33 36 33 34 225408.170950 0.0 0.050000 1 0 34 36 34 34 224959.462980 0.0 0.050000 1 0 34 37 34 35 224979.980200 0.0 0.050000 1 0 35 37 35 35 224490.013700 0.0 0.050000 1 0 35 36 35 34 224470.117060 0.0 0.050000 1 0 36 36 36 34 223937.259250 0.0 0.050000 1 0 36 37 36 35 223956.126600 0.0 0.050000 1 0 37 37 37 35 223375.596700 0.0 0.050000 1 0 37 36 37 34 223357.405540 0.0 0.050000 1 0 33 45 33 43 279260.854270 0.0 0.050000 ! 1 0 36 45 36 43 278389.988510 0.0 0.050000 1 0 37 45 37 43 278053.408090 0.0 0.050000 1 0 40 45 40 43 276885.554660 0.0 0.050000 1 0 41 45 41 43 276438.062220 0.0 0.050000 1 0 42 45 42 43 275958.911380 0.0 0.050000 1 0 43 45 43 43 275445.892710 0.0 0.050000 1 0 38 44 38 42 277672.033820 0.0 0.050000 1 0 39 44 39 42 277283.974740 0.0 0.050000 1 0 40 44 40 42 276867.202800 0.0 0.050000 1 0 42 44 42 42 275942.205760 0.0 0.050000 1 0 43 44 43 42 275429.928920 0.0 0.050000 1 0 42 50 42 48 316631.634100 0.0 0.050000 ! 1 0 43 50 43 48 316258.580900 0.0 0.050000 1 0 44 50 44 48 315862.222670 0.0 0.050000 1 0 45 50 45 48 315440.973460 0.0 0.050000 1 0 46 50 46 48 314994.091290 0.0 0.050000 1 0 47 50 47 48 314519.698310 0.0 0.050000 1 0 42 51 42 49 316650.016310 0.0 0.050000 1 0 43 51 43 49 316276.735020 0.0 0.050000 1 0 44 51 44 49 315879.877840 0.0 0.050000 1 0 45 51 45 49 315457.933930 0.0 0.050000 1 0 46 51 46 49 315010.342600 0.0 0.050000 1 0 9 16 8 14 163161.573710 0.0 0.050000 ! v_12=1E, nominal cR-types 1 0 9 17 8 15 163192.996760 0.0 0.050000 1 0 11 14 10 12 164447.016450 0.0 0.050000 1 0 15 14 14 12 192777.788640 0.0 0.050000 1 0 15 15 14 13 192586.860330 0.0 0.050000 1 0 13 16 12 14 191940.236800 0.0 0.050000 1 0 16 16 15 14 213212.668020 0.0 0.050000 1 0 16 17 15 15 213232.909520 0.0 0.050000 1 0 14 18 13 16 212266.808460 0.0 0.050000 1 0 14 19 13 17 212294.476490 0.0 0.050000 1 0 14 20 13 18 225392.385300 0.0 0.050000 1 0 24 21 23 19 295723.909730 0.0 0.050000 1 0 12 22 11 20 224065.114510 0.0 0.050000 1 0 22 23 21 21 295613.851930 0.0 0.050000 1 0 22 22 21 20 295594.546950 0.0 0.050000 1 0 25 23 24 21 316461.365180 0.0 0.050000 1 0 25 22 24 20 316446.837080 0.0 0.050000 1 0 26 22 25 20 323276.278220 0.0 0.050000 1 0 26 23 25 21 323280.863480 0.0 0.050000 1 0 23 25 22 23 315999.963450 0.0 0.050000 1 0 24 24 23 22 323026.782980 0.0 0.050000 1 0 24 25 23 23 323043.253950 0.0 0.050000 1 0 16 27 15 25 279090.784940 0.0 0.050000 1 0 21 27 20 25 314988.926240 0.0 0.050000 1 0 21 26 20 24 314970.155210 0.0 0.050000 1 0 22 26 21 24 322110.538490 0.0 0.050000 1 0 22 27 21 25 322128.377030 0.0 0.050000 1 0 14 28 13 26 277729.183640 0.0 0.050000 1 0 14 29 13 27 277754.381460 0.0 0.050000 1 0 20 28 19 26 320921.922110 0.0 0.050000 1 0 20 29 19 27 320941.265450 0.0 0.050000 1 0 15 30 14 28 298016.223680 0.0 0.050000 1 0 15 31 14 29 298039.878180 0.0 0.050000 1 0 18 30 17 28 319626.579280 0.0 0.050000 -1 0 0 0 0 0 0.0 0.0 0.0 /////////////////////////////////////////////////////////////////////////////////////////////// parameter set close to that used initially for the gs /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile bend va=1 v_24=1 (01) A+E -1 1 1 3 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 .033653 1 40.717 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 65 1000. 340000. 0.3 10157.640 4175.906 3005.524 0.853060 16.9975 -6.3653 0.282505 10.4405 0.000420 0.17686 -0.37179 0.2519 0.0002239 0.09245 0.4387 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 -204.814324206E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -1.636918528E+00 1 1 0 -1 0 0 1 486.431294803E-03 1 1 0 -1 1 0 0 -279.496136326E-03 1 1 0 1 0 0 2 22.419436919E-03 1 1 0 1 0 0 4 24.193099177E-06 1 1 0 1 0 2 0 5.240934162E-03 1 1 0 1 0 2 2 -11.075860668E-06 1 1 0 1 0 4 0 1.000000000E-39 0 1 0 1 2 0 0 4.311498210E-03 1 1 0 1 2 0 2 1.000000000E-08 1 1 0 1 2 2 0 -285.102075147E-09 1 1 0 1 4 0 0 -403.953429347E-09 1 1 0 1 4 0 2 4.955015323E-09 1 2 0 1 0 0 2 1.000000000E-39 0 2 0 1 0 2 0 209.241119337E-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 301 = 5.19316 Lines fitted = 656 MICROWAVE RMS = 0.068841 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.331251 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 301: -5.2 571: 5.2 309: -4.9 601: -4.8 331: -4.6 534: -4.5 609: -4.3 419: 4.2 694: -4.2 363: 3.9 612: 3.8 4: -3.7 187: -3.7 225: 3.7 693: 3.6 665: -3.6 180: -3.5 188: 3.5 365: 3.5 3: -3.4 512: -3.4 97: 3.4 211: 3.4 10: 3.3 647: 3.3 255: 3.2 155: -3.2 677: 3.2 364: 3.2 362: 3.1 628: 3.1 366: 3.0 285: 3.0 640: -3.0 547: -3.0 342: 3.0 495: -2.9 307: -2.9 109: -2.9 599: -2.9 469: 2.8 289: 2.8 399: 2.8 54: -2.8 490: 2.7 400: -2.7 46: -2.7 311: -2.7 161: -2.7 165: -2.7 29 SINGULAR VALUES USED OUT OF 29, STANDARD DEVIATION = 0.13616897D+01 656 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 33.340969661E-03 25.0936E-06 RHO1 0.033340(25) RHO2 0.000000000E+00 2 BETA1 40.569439375E+00 56.8526E-03 BETA1 /deg 40.569(56) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.157643055E+03 1.3876E-03 A /MHz 10157.6430(13) 1 4 B 4.175903976E+03 259.4453E-06 B /MHz 4175.90397(25) 1 5 C 3.005524018E+03 226.9852E-06 C /MHz 3005.52401(22) 1 6 DELTA J 852.294928042E-03 73.1804E-06 DELTA J /kHz 0.852294(73) 1 7 DELTA JK 16.997871688E+00 979.9350E-06 DELTA JK /kHz 16.99787(97) 1 8 DELTA K -6.347189202E+00 7.3955E-03 DELTA K /kHz -6.3471(73) 1 9 DDELTA J 282.179840872E-03 36.7580E-06 DDELTA J /kHz 0.282179(36) 1 10 DDELTA K 10.439140485E+00 1.7062E-03 DDELTA K /kHz 10.4391(17) 1 PHI J 420.000000000E-06 1 11 PHI JK 177.219012269E-03 750.5356E-06 PHI JK /Hz 0.17721(75) 1 12 PHI KJ -407.898008988E-03 2.8785E-03 PHI KJ /Hz -0.4078(28) 1 13 PHI K 309.306849843E-03 13.4190E-03 PHI K /Hz 0.309(13) 1 PPHI J 223.900000000E-06 1 14 PPHI JK 89.934980879E-03 595.8713E-06 PPHI JK /Hz 0.08993(59) 1 15 PPHI K 451.378309131E-03 5.6221E-03 PPHI K /Hz 0.4513(56) 1 16 1 0 1 0 0 0 -206.416296691E+00 738.7402E-03 eps_10 /MHz -206.41(73) 1 17 2 0 1 0 0 0 -1.841017943E+00 72.8335E-03 eps_20 /MHz -1.841(72) 1 18 1 0-1 0 0 1 497.906920917E-03 38.6307E-03 B010_10 /MHz 0.497(38) 1 19 1 0-1 1 0 0 -339.628039862E-03 178.9982E-03 B001_10 /MHz -0.33(17) 1 20 1 0 1 0 0 2 21.334861097E-03 1.1539E-03 B020_10 /kHz 21.3(11) 1 21 1 0 1 0 0 4 23.650057044E-06 2.0615E-06 B040_10 /Hz 23.6(20) 1 22 1 0 1 0 2 0 5.063362201E-03 236.4864E-06 B200_10 /kHz 5.06(23) 1 23 1 0 1 0 2 2 -9.412300281E-06 467.0888E-09 B220_10 /Hz -9.41(46) 1 1 0 1 0 4 0 1.000000000E-39 1 24 1 0 1 2 0 0 3.919462179E-03 149.4079E-06 B002_10 /kHz 3.91(14) 1 25 1 0 1 2 0 2 -4.189564410E-06 992.6937E-09 B022_10 /Hz -4.18(99) 1 26 1 0 1 2 2 0 -204.608346713E-09 28.0930E-09 B202_10 /Hz -0.204(28) 1 27 1 0 1 4 0 0 -355.158239219E-09 26.4192E-09 B004_10 /Hz -0.355(26) 1 28 1 0 1 4 0 2 3.050012068E-09 273.7151E-12 B024_10 /mHz 3.05(27) 1 2 0 1 0 0 2 1.000000000E-39 1 29 2 0 1 0 2 0 -516.821667740E-06 77.8115E-06 B200_20 /kHz -0.516(77) /////////////////////////////////////////////////////////////////////////////////////////////// somewhat more economic parameter set closer to that found for the gs - one fewer constant, better deviation /////////////////////////////////////////////////////////////////////////////////////////////// 1 0 1 0 0 0 -204.814324206E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -1.636918528E+00 1 1 0 -1 0 0 1 486.431294803E-03 1 1 0 -1 0 2 1 486.431294803E-07 1 1 0 -1 0 0 3 486.431294803E-07 1 1 0 -1 1 0 0 1.000000000E-39 0 1 0 1 0 0 2 22.419436919E-03 1 1 0 1 0 0 4 1.000000000E-39 0 1 0 1 0 2 0 5.240934162E-03 1 1 0 1 0 2 2 -11.075860668E-06 1 1 0 1 0 4 0 1.000000000E-39 0 1 0 1 2 0 0 4.311498210E-03 1 1 0 1 2 0 2 1.000000000E-08 1 1 0 1 2 2 0 -285.102075147E-09 1 1 0 1 4 0 0 1.000000000E-39 0 1 0 1 4 0 2 4.955015323E-09 1 2 0 1 0 0 2 1.000000000E-39 0 2 0 1 0 2 0 209.241119337E-06 1 0 0 0 0 0 0 0. 0 Maximum (obs-calc)/err: line 571 = 5.23637 Lines fitted = 656 MICROWAVE RMS = 0.067804 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.314170 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 571: 5.2 309: -4.9 331: -4.7 301: -4.7 694: -4.6 534: -4.4 601: -4.4 609: -4.2 363: 3.9 419: 3.8 4: -3.7 188: 3.7 612: 3.7 512: -3.7 180: -3.6 187: -3.5 365: 3.4 3: -3.4 97: 3.4 693: 3.4 225: 3.3 255: 3.3 677: 3.3 211: 3.3 665: -3.2 495: -3.1 599: -3.1 364: 3.1 342: 3.1 285: 3.0 647: 3.0 547: -3.0 362: 3.0 366: 3.0 640: -3.0 155: -2.9 628: 2.9 109: -2.9 307: -2.9 542: 2.9 399: 2.8 490: 2.7 161: -2.7 400: -2.7 311: -2.7 10: 2.7 54: -2.7 469: 2.6 298: -2.6 289: 2.6 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.13431472D+01 656 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 33.815538999E-03 97.2113E-06 RHO1 0.033815(97) RHO2 0.000000000E+00 2 BETA1 38.229316969E+00 139.7104E-03 BETA1 /deg 38.22(13) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.157642444E+03 1.3373E-03 A /MHz 10157.6424(13) 1 4 B 4.175904047E+03 245.4596E-06 B /MHz 4175.90404(24) 1 5 C 3.005524125E+03 226.5211E-06 C /MHz 3005.52412(22) 1 6 DELTA J 852.314854317E-03 71.7279E-06 DELTA J /kHz 0.852314(71) 1 7 DELTA JK 16.997886063E+00 992.0730E-06 DELTA JK /kHz 16.99788(99) 1 8 DELTA K -6.349655940E+00 6.9949E-03 DELTA K /kHz -6.3496(69) 1 9 DDELTA J 282.179082450E-03 35.8230E-06 DDELTA J /kHz 0.282179(35) 1 10 DDELTA K 10.437895452E+00 1.7396E-03 DDELTA K /kHz 10.4378(17) 1 PHI J 420.000000000E-06 1 11 PHI JK 176.827229478E-03 738.4835E-06 PHI JK /Hz 0.17682(73) 1 12 PHI KJ -406.881254221E-03 2.8544E-03 PHI KJ /Hz -0.4068(28) 1 13 PHI K 306.133912767E-03 12.5766E-03 PHI K /Hz 0.306(12) 1 PPHI J 223.900000000E-06 1 14 PPHI JK 89.447137832E-03 605.8146E-06 PPHI JK /Hz 0.08944(60) 1 15 PPHI K 448.584025572E-03 5.5434E-03 PPHI K /Hz 0.4485(55) 1 16 1 0 1 0 0 0 -242.526949599E+00 3.1923E+00 eps_10 /MHz -242.5(31) 1 17 2 0 1 0 0 0 -2.185363431E+00 87.2546E-03 eps_20 /MHz -2.185(87) 1 18 1 0-1 0 0 1 2.996491675E+00 174.1481E-03 B010_10 /MHz 2.99(17) 1 19 1 0-1 0 0 3 -1.680819759E-03 126.4733E-06 B030_10 /MHz -0.00168(12) 1 20 1 0-1 0 2 1 -122.630725204E-06 19.0968E-06 B210_10 /MHz -0.000122(19) 1 1 0-1 1 0 0 1.000000000E-39 1 21 1 0 1 0 0 2 121.908783436E-03 6.7899E-03 B020_10 /kHz 121.9(67) 1 1 0 1 0 0 4 1.000000000E-39 1 22 1 0 1 0 2 0 -5.316336779E-03 628.7010E-06 B200_10 /kHz -5.31(62) 1 23 1 0 1 0 2 2 -9.808807716E-06 569.0089E-09 B220_10 /Hz -9.80(56) 1 1 0 1 0 4 0 1.000000000E-39 1 24 1 0 1 2 0 0 -1.334140019E-03 368.0417E-06 B002_10 /kHz -1.33(36) 1 25 1 0 1 2 0 2 -14.817211156E-06 532.4329E-09 B022_10 /Hz -14.81(53) 1 26 1 0 1 2 2 0 102.733350296E-09 21.0345E-09 B202_10 /Hz 0.102(21) 1 1 0 1 4 0 0 1.000000000E-39 1 27 1 0 1 4 0 2 1.639520529E-09 234.3612E-12 B024_10 /mHz 1.63(23) 1 2 0 1 0 0 2 1.000000000E-39 1 28 2 0 1 0 2 0 -858.509341034E-06 86.3950E-06 B200_20 /kHz -0.858(86) /////////////////////////////////////////////////////////////////////////////////////////////// Parameter suite as above but with Scappini lines added Deviation a bit poorer /////////////////////////////////////////////////////////////////////////////////////////////// 1 0 1 0 0 0 -204.814324206E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -1.636918528E+00 1 1 0 -1 0 0 1 486.431294803E-03 1 1 0 -1 0 2 1 486.431294803E-07 1 1 0 -1 0 0 3 486.431294803E-07 1 1 0 -1 1 0 0 1.000000000E-39 0 1 0 1 0 0 2 22.419436919E-03 1 1 0 1 0 0 4 1.000000000E-39 0 1 0 1 0 2 0 5.240934162E-03 1 1 0 1 0 2 2 -11.075860668E-06 1 1 0 1 0 4 0 1.000000000E-39 0 1 0 1 2 0 0 4.311498210E-03 1 1 0 1 2 0 2 1.000000000E-08 1 1 0 1 2 2 0 -285.102075147E-09 1 1 0 1 4 0 0 1.000000000E-39 0 1 0 1 4 0 2 4.955015323E-09 1 2 0 1 0 0 2 1.000000000E-39 0 2 0 1 0 2 0 209.241119337E-06 1 Maximum (obs-calc)/err: line 329 = 7.01242 Lines fitted = 699 MICROWAVE RMS = 0.074399 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.370548 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 329: -7.0 328: -6.1 330: -5.8 611: 5.2 333: -4.9 348: -4.7 323: -4.7 641: -4.6 734: -4.6 574: -4.5 649: -4.3 459: 4.0 403: 3.9 210: 3.8 652: 3.7 26: -3.7 552: -3.6 342: 3.6 202: -3.5 277: 3.5 405: 3.5 717: 3.4 247: 3.4 209: -3.4 733: 3.4 25: -3.4 705: -3.3 119: 3.2 233: 3.2 535: -3.1 404: 3.1 369: 3.1 325: 3.1 687: 3.1 587: -3.1 346: 3.0 639: -3.0 680: -3.0 402: 3.0 344: 3.0 406: 3.0 582: 2.9 307: 2.9 335: -2.9 131: -2.9 177: -2.9 530: 2.8 439: 2.8 311: 2.7 668: 2.7 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.13988519D+01 699 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 33.860299641E-03 100.4112E-06 RHO1 0.03386(10) RHO2 0.000000000E+00 2 BETA1 38.247425554E+00 145.0035E-03 BETA1 /deg 38.24(14) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.157642302E+03 1.3902E-03 A /MHz 10157.6423(13) 1 4 B 4.175903986E+03 254.6642E-06 B /MHz 4175.90398(25) 1 5 C 3.005523961E+03 231.4492E-06 C /MHz 3005.52396(23) 1 6 DELTA J 852.290204502E-03 74.1859E-06 DELTA J /kHz 0.852290(74) 1 7 DELTA JK 16.997638063E+00 1.0288E-03 DELTA JK /kHz 16.9976(10) 1 8 DELTA K -6.349561396E+00 7.2803E-03 DELTA K /kHz -6.3495(72) 1 9 DDELTA J 282.197664705E-03 36.7685E-06 DDELTA J /kHz 0.282197(36) 1 10 DDELTA K 10.440041266E+00 1.7206E-03 DDELTA K /kHz 10.4400(17) 1 PHI J 420.000000000E-06 1 11 PHI JK 176.501186825E-03 754.7516E-06 PHI JK /Hz 0.17650(75) 1 12 PHI KJ -405.737165022E-03 2.9336E-03 PHI KJ /Hz -0.4057(29) 1 13 PHI K 305.094691236E-03 13.0835E-03 PHI K /Hz 0.305(13) 1 PPHI J 223.900000000E-06 1 14 PPHI JK 90.198252935E-03 596.0973E-06 PPHI JK /Hz 0.09019(59) 1 15 PPHI K 447.344268718E-03 5.7093E-03 PPHI K /Hz 0.4473(57) 1 16 1 0 1 0 0 0 -241.494560666E+00 3.2887E+00 eps_10 /MHz -241.4(32) 1 17 2 0 1 0 0 0 -2.175716521E+00 90.0228E-03 eps_20 /MHz -2.175(90) 1 18 1 0-1 0 0 1 2.956060110E+00 179.8919E-03 B010_10 /MHz 2.95(17) 1 19 1 0-1 0 0 3 -1.643624178E-03 131.1251E-06 B030_10 /MHz -0.00164(13) 1 20 1 0-1 0 2 1 -130.243767276E-06 19.7444E-06 B210_10 /MHz -0.000130(19) 1 1 0-1 1 0 0 1.000000000E-39 1 21 1 0 1 0 0 2 120.168619957E-03 7.0234E-03 B020_10 /kHz 120.1(70) 1 1 0 1 0 0 4 1.000000000E-39 1 22 1 0 1 0 2 0 -5.199299036E-03 650.8591E-06 B200_10 /kHz -5.19(65) 1 23 1 0 1 0 2 2 -9.867368720E-06 591.9925E-09 B220_10 /Hz -9.86(59) 1 1 0 1 0 4 0 1.000000000E-39 1 24 1 0 1 2 0 0 -1.263770766E-03 381.1352E-06 B002_10 /kHz -1.26(38) 1 25 1 0 1 2 0 2 -14.863070410E-06 548.5832E-09 B022_10 /Hz -14.86(54) 1 26 1 0 1 2 2 0 106.432812868E-09 21.8376E-09 B202_10 /Hz 0.106(21) 1 1 0 1 4 0 0 1.000000000E-39 1 27 1 0 1 4 0 2 1.544320406E-09 240.8469E-12 B024_10 /mHz 1.54(24) 1 2 0 1 0 0 2 1.000000000E-39 1 28 2 0 1 0 2 0 -826.577754442E-06 88.9920E-06 B200_20 /kHz -0.826(88) /////////////////////////////////////////////////////////////////////////////////////////////// with 313-317 GHz lines and lines from another sweep through older spectrum all sextics some cleaning up /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, in-plane CCN bend, v_12=1 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 .033653 1 40.717 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 65 1000. 340000. 0.3 10157.640 4175.906 3005.524 0.853060 16.9975 -6.3653 0.282505 10.4405 0.000420 0.17686 -0.37179 0.2519 0.0002239 0.09245 0.4387 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -204.814324206E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -1.636918528E+00 1 1 0 -1 0 0 1 486.431294803E-03 1 1 0 -1 0 2 1 486.431294803E-07 1 1 0 -1 0 0 3 486.431294803E-07 1 1 0 -1 1 0 0 1.000000000E-39 0 1 0 1 0 0 2 22.419436919E-03 1 1 0 1 0 0 4 1.000000000E-39 0 1 0 1 0 2 0 5.240934162E-03 1 1 0 1 0 2 2 -11.075860668E-06 1 1 0 1 0 4 0 1.000000000E-39 0 1 0 1 2 0 0 4.311498210E-03 1 1 0 1 2 0 2 1.000000000E-08 1 1 0 1 2 2 0 1.000000000E-39 0 1 0 1 4 0 0 1.000000000E-39 0 1 0 1 4 0 2 4.955015323E-09 1 2 0 -1 0 0 1 1.000000000E-39 0 2 0 1 0 0 2 1.000000000E-39 0 2 0 1 0 2 0 209.241119337E-06 1 2 0 1 2 0 0 1.000000000E-39 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 738 = 5.20034 Lines fitted = 883 MICROWAVE RMS = 0.074749 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.383709 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 738: 5.2 866: -5.2 775: -5.1 899: 5.0 792: -4.9 362: 4.9 715: 4.9 24: 4.8 679: -4.7 404: -4.7 363: -4.4 831: -4.3 699: -4.3 546: 4.2 713: -4.2 304: 4.2 3: -4.2 840: -3.9 897: 3.9 815: 3.8 711: 3.8 230: -3.8 647: -3.7 906: 3.7 238: 3.6 237: -3.6 694: -3.5 664: -3.4 854: -3.4 136: 3.4 917: 3.4 629: -3.3 430: 3.3 859: 3.2 795: 3.2 602: 3.2 856: 3.2 355: 3.2 263: 3.1 201: -3.1 378: -3.0 454: 3.0 863: 2.9 675: -2.9 354: -2.9 468: -2.9 865: -2.9 794: -2.9 452: -2.9 832: 2.9 29 SINGULAR VALUES USED OUT OF 29, STANDARD DEVIATION = 0.14070070D+01 883 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 33.922309979E-03 42.8903E-06 RHO1 0.033922(42) RHO2 0.000000000E+00 2 BETA1 38.884533706E+00 77.7546E-03 BETA1 /deg 38.884(77) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.157641970E+03 764.4721E-06 A /MHz 10157.64197(76) 1 4 B 4.175904498E+03 316.1846E-06 B /MHz 4175.90449(31) 1 5 C 3.005524650E+03 352.8736E-06 C /MHz 3005.52464(35) 1 6 DELTA J 853.009374494E-03 234.6717E-06 DELTA J /kHz 0.85300(23) 1 7 DELTA JK 16.996059502E+00 596.7928E-06 DELTA JK /kHz 16.99605(59) 1 8 DELTA K -6.356391658E+00 2.6009E-03 DELTA K /kHz -6.3563(26) 1 9 DDELTA J 282.101197105E-03 74.5647E-06 DDELTA J /kHz 0.282101(74) 1 10 DDELTA K 10.444219277E+00 1.1977E-03 DDELTA K /kHz 10.4442(11) 1 11 PHI J 586.135945872E-06 53.4176E-06 PHI J /Hz 0.000586(53) 1 12 PHI JK 178.813930033E-03 605.4330E-06 PHI JK /Hz 0.17881(60) 1 13 PHI KJ -415.455852963E-03 2.1422E-03 PHI KJ /Hz -0.4154(21) 1 14 PHI K 286.613847971E-03 3.0075E-03 PHI K /Hz 0.2866(30) 1 15 PPHI J 213.824024493E-06 15.6611E-06 PPHI J /Hz 0.000213(15) 1 16 PPHI JK 91.793002085E-03 445.7507E-06 PPHI JK /Hz 0.09179(44) 1 17 PPHI K 461.384298003E-03 4.2990E-03 PPHI K /Hz 0.4613(42) 1 18 1 0 1 0 0 0 -227.870915641E+00 1.1639E+00 eps_10 /MHz -227.8(11) 1 19 2 0 1 0 0 0 -1.888826711E+00 35.6101E-03 eps_20 /MHz -1.888(35) 1 20 1 0-1 0 0 1 2.143799898E+00 70.0477E-03 B010_10 /MHz 2.143(70) 1 21 1 0-1 0 0 3 -1.122256862E-03 52.5495E-06 B030_10 /MHz -0.001122(52) 1 22 1 0-1 0 2 1 -137.313561249E-06 9.5631E-06 B210_10 /MHz -0.0001373(95) 1 1 0-1 1 0 0 1.000000000E-39 1 23 1 0 1 0 0 2 88.170791900E-03 2.6771E-03 B020_10 /kHz 88.1(26) 1 1 0 1 0 0 4 1.000000000E-39 1 24 1 0 1 0 2 0 -1.952644687E-03 243.4838E-06 B200_10 /kHz -1.95(24) 1 25 1 0 1 0 2 2 -10.436430825E-06 218.1180E-09 B220_10 /Hz -10.43(21) 1 1 0 1 0 4 0 1.000000000E-39 1 26 1 0 1 2 0 0 427.572288715E-06 136.5670E-06 B002_10 /kHz 0.42(13) 1 27 1 0 1 2 0 2 -12.857392031E-06 296.5211E-09 B022_10 /Hz -12.85(29) 1 1 0 1 2 2 0 1.000000000E-39 1 1 0 1 4 0 0 1.000000000E-39 1 28 1 0 1 4 0 2 499.277359687E-12 125.3978E-12 B024_10 /mHz 0.49(12) 1 2 0-1 0 0 1 1.000000000E-39 1 2 0 1 0 0 2 1.000000000E-39 1 29 2 0 1 0 2 0 -530.435045498E-06 31.3787E-06 B200_20 /kHz -0.530(31) 1 2 0 1 2 0 0 1.000000000E-39 /////////////////////////////////////////////////////////////////////////////////////////////// After cleaning up the data set using thedistribution plot /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, in-plane CCN bend, v_12=1 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 .033653 1 40.717 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 65 1000. 340000. 0.3 10157.640 4175.906 3005.524 0.853060 16.9975 -6.3653 0.282505 10.4405 0.000420 0.17686 -0.37179 0.2519 0.0002239 0.09245 0.4387 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -204.814324206E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -1.636918528E+00 1 1 0 -1 0 0 1 486.431294803E-03 1 1 0 -1 0 2 1 486.431294803E-07 1 1 0 -1 0 0 3 486.431294803E-07 1 1 0 -1 1 0 0 1.000000000E-39 0 1 0 1 0 0 2 22.419436919E-03 1 1 0 1 0 0 4 1.000000000E-39 0 1 0 1 0 2 0 1.000000000E-39 0 1 0 1 0 2 2 -11.075860668E-06 1 1 0 1 0 4 0 1.000000000E-39 0 1 0 1 2 0 0 4.311498210E-03 1 1 0 1 2 0 2 1.000000000E-08 1 1 0 1 2 2 0 1.000000000E-39 0 1 0 1 4 0 0 1.000000000E-39 0 1 0 1 4 0 2 1.000000000E-39 0 2 0 -1 0 0 1 1.000000000E-39 1 2 0 1 0 0 2 1.000000000E-39 0 2 0 1 0 2 0 209.241119337E-06 1 2 0 1 2 0 0 1.000000000E-39 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 709 = 5.56641 Lines fitted = 891 MICROWAVE RMS = 0.075711 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.405620 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 709: -5.6 826: -5.4 912: 5.4 788: -5.0 892: -4.9 715: -4.8 401: -4.7 24: 4.7 908: 4.7 901: -4.7 675: -4.6 769: -4.6 810: 4.5 909: 4.4 898: -4.4 3: -4.2 304: 4.2 825: -4.0 711: 3.9 230: -3.8 643: -3.6 924: 3.6 704: -3.6 238: 3.6 237: -3.6 695: -3.5 542: 3.5 896: -3.4 946: 3.4 136: 3.4 847: 3.4 791: 3.4 355: 3.4 914: 3.3 835: -3.3 450: 3.3 416: 3.3 427: 3.3 625: -3.3 859: 3.2 945: 3.2 894: -3.2 619: 3.2 707: 3.1 598: 3.1 684: -3.1 201: -3.1 263: 3.1 948: 3.1 660: -3.1 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.14282411D+01 891 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 33.963081991E-03 44.2956E-06 RHO1 0.033963(44) RHO2 0.000000000E+00 2 BETA1 39.338727735E+00 58.7854E-03 BETA1 /deg 39.338(58) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.157644421E+03 760.5960E-06 A /MHz 10157.64442(76) 1 4 B 4.175904482E+03 373.9722E-06 B /MHz 4175.90448(37) 1 5 C 3.005524293E+03 362.3543E-06 C /MHz 3005.52429(36) 1 6 DELTA J 852.895775688E-03 256.3686E-06 DELTA J /kHz 0.85289(25) 1 7 DELTA JK 16.997018396E+00 634.2194E-06 DELTA JK /kHz 16.99701(63) 1 8 DELTA K -6.350581297E+00 2.4262E-03 DELTA K /kHz -6.3505(24) 1 9 DDELTA J 282.204046102E-03 87.8317E-06 DDELTA J /kHz 0.282204(87) 1 10 DDELTA K 10.441738678E+00 1.2927E-03 DDELTA K /kHz 10.4417(12) 1 11 PHI J 570.805544216E-06 56.6538E-06 PHI J /Hz 0.000570(56) 1 12 PHI JK 179.106085605E-03 605.4314E-06 PHI JK /Hz 0.17910(60) 1 13 PHI KJ -413.938950753E-03 2.1290E-03 PHI KJ /Hz -0.4139(21) 1 14 PHI K 283.268282146E-03 2.7183E-03 PHI K /Hz 0.2832(27) 1 15 PPHI J 252.565305459E-06 20.7855E-06 PPHI J /Hz 0.000252(20) 1 16 PPHI JK 90.448723783E-03 509.2769E-06 PPHI JK /Hz 0.09044(50) 1 17 PPHI K 465.650948333E-03 4.2670E-03 PPHI K /Hz 0.4656(42) 1 18 1 0 1 0 0 0 -219.345062054E+00 286.1277E-03 eps_10 /MHz -219.34(28) 1 19 2 0 1 0 0 0 -1.998320114E+00 38.6953E-03 eps_20 /MHz -1.998(38) 1 20 1 0-1 0 0 1 1.609852294E+00 24.2086E-03 B010_10 /MHz 1.609(24) 1 21 1 0-1 0 0 3 -699.499921714E-06 13.6840E-06 B030_10 /MHz -0.000699(13) 1 22 1 0-1 0 2 1 -138.645063987E-06 9.2257E-06 B210_10 /MHz -0.0001386(92) 1 1 0-1 1 0 0 1.000000000E-39 1 23 1 0 1 0 0 2 66.841033502E-03 691.7754E-06 B020_10 /kHz 66.84(69) 1 1 0 1 0 0 4 1.000000000E-39 1 1 0 1 0 2 0 1.000000000E-39 1 24 1 0 1 0 2 2 -9.939044494E-06 227.3144E-09 B220_10 /Hz -9.93(22) 1 1 0 1 0 4 0 1.000000000E-39 1 25 1 0 1 2 0 0 1.310827389E-03 33.6649E-06 B002_10 /kHz 1.310(33) 1 26 1 0 1 2 0 2 -11.279311652E-06 320.4412E-09 B022_10 /Hz -11.27(32) 1 1 0 1 2 2 0 1.000000000E-39 1 1 0 1 4 0 0 1.000000000E-39 1 1 0 1 4 0 2 1.000000000E-39 1 27 2 0-1 0 0 1 16.294263681E-03 1.9263E-03 B010_20 /MHz 0.0162(19) 1 2 0 1 0 0 2 1.000000000E-39 1 28 2 0 1 0 2 0 -495.430897505E-06 23.4242E-06 B200_20 /kHz -0.495(23) 1 2 0 1 2 0 0 1.000000000E-39 DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 2.9149280 0.0022635 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 2.8245037 0.0021027 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 63.3623163 0.0480530 (B,1) 26.6376837 0.0480530 (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) 178926.68 133.20 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.9683515 0.0044432 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) 664.0301 0.9183 /////////////////////////////////////////////////////////////////////////////////////////////// more high_Ka aR types added, but errors on Scappini lines still 0.1 /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, in-plane CCN bend, v_12=1 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 .033653 1 40.717 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 65 1000. 340000. 0.3 10157.640 4175.906 3005.524 0.853060 16.9975 -6.3653 0.282505 10.4405 0.000420 0.17686 -0.37179 0.2519 0.0002239 0.09245 0.4387 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -204.814324206E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -1.636918528E+00 1 1 0 -1 0 0 1 486.431294803E-03 1 1 0 -1 0 2 1 486.431294803E-07 1 1 0 -1 0 0 3 486.431294803E-07 1 1 0 -1 1 0 0 1.000000000E-39 0 1 0 1 0 0 2 22.419436919E-03 1 1 0 1 0 0 4 1.000000000E-39 0 1 0 1 0 2 0 1.000000000E-39 0 1 0 1 0 2 2 -11.075860668E-06 1 1 0 1 0 4 0 1.000000000E-39 0 1 0 1 2 0 0 4.311498210E-03 1 1 0 1 2 0 2 1.000000000E-08 1 1 0 1 2 2 0 1.000000000E-39 0 1 0 1 4 0 0 1.000000000E-39 0 1 0 1 4 0 2 1.000000000E-39 0 2 0 -1 0 0 1 1.000000000E-39 1 2 0 1 0 0 2 1.000000000E-39 0 2 0 1 0 2 0 209.241119337E-06 1 2 0 1 2 0 0 1.000000000E-39 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 847 = 5.43623 Lines fitted = 910 MICROWAVE RMS = 0.075881 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.411477 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 847: -5.4 933: 5.4 722: -5.3 913: -5.0 809: -5.0 929: 4.9 24: 4.7 409: -4.7 922: -4.7 790: -4.6 930: 4.6 684: -4.6 831: 4.5 919: -4.4 312: 4.3 734: -4.2 3: -4.2 726: 4.1 846: -4.0 652: -3.7 945: 3.6 232: -3.6 240: -3.6 704: -3.6 241: 3.6 551: 3.5 458: 3.4 917: -3.4 136: 3.4 715: -3.4 868: 3.4 812: 3.4 363: 3.3 935: 3.3 720: 3.3 967: 3.3 424: 3.3 435: 3.3 634: -3.3 966: 3.3 915: -3.2 856: -3.2 880: 3.2 201: -3.2 628: 3.2 473: -3.2 607: 3.1 669: -3.1 271: 3.1 951: 3.1 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.14337060D+01 910 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 33.947283547E-03 43.4744E-06 RHO1 0.033947(43) RHO2 0.000000000E+00 2 BETA1 39.360787750E+00 58.1044E-03 BETA1 /deg 39.360(58) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.157644342E+03 757.2021E-06 A /MHz 10157.64434(75) 1 4 B 4.175904519E+03 374.7552E-06 B /MHz 4175.90451(37) 1 5 C 3.005524298E+03 363.3628E-06 C /MHz 3005.52429(36) 1 6 DELTA J 852.913797910E-03 256.8304E-06 DELTA J /kHz 0.85291(25) 1 7 DELTA JK 16.996842905E+00 624.6785E-06 DELTA JK /kHz 16.99684(62) 1 8 DELTA K -6.350545905E+00 2.4246E-03 DELTA K /kHz -6.3505(24) 1 9 DDELTA J 282.211779773E-03 88.0157E-06 DDELTA J /kHz 0.282211(88) 1 10 DDELTA K 10.441666073E+00 1.2965E-03 DDELTA K /kHz 10.4416(12) 1 11 PHI J 573.793943664E-06 56.7390E-06 PHI J /Hz 0.000573(56) 1 12 PHI JK 179.110878956E-03 604.9166E-06 PHI JK /Hz 0.17911(60) 1 13 PHI KJ -414.489606938E-03 2.1138E-03 PHI KJ /Hz -0.4144(21) 1 14 PHI K 284.257392618E-03 2.6932E-03 PHI K /Hz 0.2842(26) 1 15 PPHI J 253.897931175E-06 20.8308E-06 PPHI J /Hz 0.000253(20) 1 16 PPHI JK 90.447174113E-03 510.9319E-06 PPHI JK /Hz 0.09044(51) 1 17 PPHI K 465.484504939E-03 4.2790E-03 PPHI K /Hz 0.4654(42) 1 18 1 0 1 0 0 0 -219.367798603E+00 284.7166E-03 eps_10 /MHz -219.36(28) 1 19 2 0 1 0 0 0 -1.989783502E+00 38.0630E-03 eps_20 /MHz -1.989(38) 1 20 1 0-1 0 0 1 1.601736968E+00 23.9124E-03 B010_10 /MHz 1.601(23) 1 21 1 0-1 0 0 3 -701.796454625E-06 13.5436E-06 B030_10 /MHz -0.000701(13) 1 22 1 0-1 0 2 1 -135.080267990E-06 8.9878E-06 B210_10 /MHz -0.0001350(89) 1 1 0-1 1 0 0 1.000000000E-39 1 23 1 0 1 0 0 2 66.787779621E-03 681.3240E-06 B020_10 /kHz 66.78(68) 1 1 0 1 0 0 4 1.000000000E-39 1 1 0 1 0 2 0 1.000000000E-39 1 24 1 0 1 0 2 2 -9.943697614E-06 216.5912E-09 B220_10 /Hz -9.94(21) 1 1 0 1 0 4 0 1.000000000E-39 1 25 1 0 1 2 0 0 1.308906209E-03 33.6219E-06 B002_10 /kHz 1.308(33) 1 26 1 0 1 2 0 2 -11.378801351E-06 316.3799E-09 B022_10 /Hz -11.37(31) 1 1 0 1 2 2 0 1.000000000E-39 1 1 0 1 4 0 0 1.000000000E-39 1 1 0 1 4 0 2 1.000000000E-39 1 27 2 0-1 0 0 1 15.566665558E-03 1.8906E-03 B010_20 /MHz 0.0155(18) 1 2 0 1 0 0 2 1.000000000E-39 1 28 2 0 1 0 2 0 -495.328944934E-06 23.2431E-06 B200_20 /kHz -0.495(23) 1 2 0 1 2 0 0 1.000000000E-39 /////////////////////////////////////////////////////////////////////////////////////////////// as above, Scappini lines with uncertainty 0.03 and four A-substate lines excluded /////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile, in-plane CCN bend, v_12=1 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 .033653 1 40.717 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 65 1000. 340000. 0.3 10157.640 4175.906 3005.524 0.853060 16.9975 -6.3653 0.282505 10.4405 0.000420 0.17686 -0.37179 0.2519 0.0002239 0.09245 0.4387 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -204.814324206E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -1.636918528E+00 1 1 0 -1 0 0 1 486.431294803E-03 1 1 0 -1 0 2 1 486.431294803E-07 1 1 0 -1 0 0 3 486.431294803E-07 1 1 0 -1 1 0 0 1.000000000E-39 0 1 0 1 0 0 2 22.419436919E-03 1 1 0 1 0 0 4 1.000000000E-39 0 1 0 1 0 2 0 1.000000000E-39 0 1 0 1 0 2 2 -11.075860668E-06 1 1 0 1 0 4 0 1.000000000E-39 0 1 0 1 2 0 0 4.311498210E-03 1 1 0 1 2 0 2 1.000000000E-08 1 1 0 1 2 2 0 1.000000000E-39 0 1 0 1 4 0 0 1.000000000E-39 0 1 0 1 4 0 2 1.000000000E-39 0 2 0 -1 0 0 1 1.000000000E-39 1 2 0 1 0 0 2 1.000000000E-39 0 2 0 1 0 2 0 209.241119337E-06 1 2 0 1 2 0 0 1.000000000E-39 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 847 = 5.42737 Lines fitted = 906 MICROWAVE RMS = 0.073513 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.433424 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 847: -5.4 933: 5.4 722: -5.3 913: -5.0 809: -5.0 929: 4.8 24: 4.7 409: -4.7 922: -4.6 790: -4.6 684: -4.6 930: 4.6 1: -4.5 831: 4.5 312: 4.4 919: -4.3 734: -4.2 726: 4.2 492: -4.1 846: -4.0 652: -3.7 945: 3.6 241: 3.6 704: -3.6 232: -3.6 240: -3.6 551: 3.5 458: 3.5 917: -3.4 812: 3.4 136: 3.4 715: -3.4 868: 3.4 720: 3.3 935: 3.3 363: 3.3 967: 3.3 424: 3.3 435: 3.3 11: 3.3 634: -3.3 966: 3.3 856: -3.3 915: -3.2 880: 3.2 628: 3.2 473: -3.1 607: 3.1 201: -3.1 271: 3.1 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.14561012D+01 906 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 33.956095528E-03 44.0197E-06 RHO1 0.033956(44) RHO2 0.000000000E+00 2 BETA1 39.351498804E+00 58.8684E-03 BETA1 /deg 39.351(58) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.157644434E+03 764.5243E-06 A /MHz 10157.64443(76) 1 4 B 4.175904488E+03 374.7843E-06 B /MHz 4175.90448(37) 1 5 C 3.005524263E+03 359.5719E-06 C /MHz 3005.52426(35) 1 6 DELTA J 852.883733374E-03 254.5437E-06 DELTA J /kHz 0.85288(25) 1 7 DELTA JK 16.996865637E+00 633.9347E-06 DELTA JK /kHz 16.99686(63) 1 8 DELTA K -6.350196806E+00 2.4402E-03 DELTA K /kHz -6.3501(24) 1 9 DDELTA J 282.212029866E-03 89.1052E-06 DDELTA J /kHz 0.282212(89) 1 10 DDELTA K 10.441591210E+00 1.3154E-03 DDELTA K /kHz 10.4415(13) 1 11 PHI J 567.549099143E-06 56.4071E-06 PHI J /Hz 0.000567(56) 1 12 PHI JK 179.108050954E-03 613.3869E-06 PHI JK /Hz 0.17910(61) 1 13 PHI KJ -414.480569757E-03 2.1448E-03 PHI KJ /Hz -0.4144(21) 1 14 PHI K 284.560923730E-03 2.7256E-03 PHI K /Hz 0.2845(27) 1 15 PPHI J 253.705978120E-06 21.0998E-06 PPHI J /Hz 0.000253(21) 1 16 PPHI JK 90.439479954E-03 518.1175E-06 PPHI JK /Hz 0.09043(51) 1 17 PPHI K 465.479090663E-03 4.3430E-03 PPHI K /Hz 0.4654(43) 1 18 1 0 1 0 0 0 -219.327626651E+00 288.7989E-03 eps_10 /MHz -219.32(28) 1 19 2 0 1 0 0 0 -1.985328858E+00 38.5698E-03 eps_20 /MHz -1.985(38) 1 20 1 0-1 0 0 1 1.604048659E+00 24.2561E-03 B010_10 /MHz 1.604(24) 1 21 1 0-1 0 0 3 -700.250898177E-06 13.7505E-06 B030_10 /MHz -0.000700(13) 1 22 1 0-1 0 2 1 -136.745572830E-06 9.1031E-06 B210_10 /MHz -0.0001367(91) 1 1 0-1 1 0 0 1.000000000E-39 1 23 1 0 1 0 0 2 66.850699332E-03 691.1074E-06 B020_10 /kHz 66.85(69) 1 1 0 1 0 0 4 1.000000000E-39 1 1 0 1 0 2 0 1.000000000E-39 1 24 1 0 1 0 2 2 -9.984010837E-06 219.1015E-09 B220_10 /Hz -9.98(21) 1 1 0 1 0 4 0 1.000000000E-39 1 25 1 0 1 2 0 0 1.315278118E-03 34.0527E-06 B002_10 /kHz 1.315(34) 1 26 1 0 1 2 0 2 -11.375041666E-06 320.8294E-09 B022_10 /Hz -11.37(32) 1 1 0 1 2 2 0 1.000000000E-39 1 1 0 1 4 0 0 1.000000000E-39 1 1 0 1 4 0 2 1.000000000E-39 1 27 2 0-1 0 0 1 15.226668142E-03 1.9135E-03 B010_20 /MHz 0.0152(19) 1 2 0 1 0 0 2 1.000000000E-39 1 28 2 0 1 0 2 0 -492.092557858E-06 23.5556E-06 B200_20 /kHz -0.492(23) 1 2 0 1 2 0 0 1.000000000E-39 DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 2.9148546 0.0022631 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 2.8244495 0.0021035 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 63.3727538 0.0481035 (B,1) 26.6272462 0.0481035 (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) 178930.11 133.26 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.9684660 0.0044450 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) 663.9389 0.9266 /////////////////////////////////////////////////////////////////////////////////////////////// ///////////////////////////////////////////////////////////////////////////////////////////////