pyruvic acid, v_24=2 (02), 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 .030634000 1 35.86400 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 5531.9685 3558.3493 2209.5808 0.670793 -0.701793 1.432943 0.258077 0.552416 0.000 0.000 0.000 0.0 0.000 0.000 0.00 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 1 0 1 0 0 0 -1.141000000E+03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -21.30000000E+00 1 3 0 1 0 0 0 0.30000000E+00 1 1 0 -1 0 0 1 0.000000000E-00 0 1 0 -1 1 0 0 0.000000000E+00 0 1 0 1 0 0 2 0.000000000E+00 0 1 0 1 0 2 0 1.000000000E-06 1 1 0 1 0 2 2 -30.268712936E-06 1 1 0 1 0 0 4 0.000000000E-00 0 1 0 1 0 4 0 0.000000000E-00 0 1 0 1 2 0 0 0.030000000E-00 1 1 0 1 2 0 2 0.000000000E-00 0 1 0 1 2 2 0 0.000000000E-00 0 1 0 1 2 2 2 0.000000000E-00 0 1 0 1 4 0 0 -1.234339484E-06 1 1 0 1 4 0 2 10.786030778E-09 1 1 0 1 4 2 0 0.000000000E-00 0 2 0 1 0 0 2 0.000000000E-00 0 2 0 1 0 2 0 0.000000000E-00 0 1 0 1 6 0 0 0.000000000E-00 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 4 1 3 1 19962.140000 0.0 0.100000 0 0 5 1 4 1 24282.220000 0.0 0.100000 0 0 6 1 5 1 28657.760000 0.0 0.100000 0 0 7 1 6 1 33060.800000 0.0 0.100000 0 0 8 1 7 1 37473.980000 0.0 0.100000 0 0 4 2 3 2 19653.120000 0.0 0.100000 0 0 5 2 4 2 24167.190000 0.0 0.100000 0 0 6 2 5 2 28620.490000 0.0 0.100000 0 0 7 2 6 2 33049.790000 0.0 0.100000 0 0 8 2 7 2 37470.800000 0.0 0.100000 0 0 4 3 3 3 24404.190000 0.0 0.100000 0 0 5 3 4 3 29097.300000 0.0 0.100000 0 0 6 4 5 4 32579.440000 0.0 0.0 0 0 7 4 6 4 37195.230000 0.0 0.100000 0 0 5 5 4 5 32154.910000 0.0 0.100000 0 0 6 6 5 6 35273.680000 0.0 0.100000 0 0 21 21 21 20 9964.590000 0.0 0.100000 0 0 23 23 23 22 9214.940000 0.0 0.100000 0 0 24 23 24 22 16379.160000 0.0 0.100000 0 0 26 25 26 24 15350.240000 0.0 0.100000 0 0 28 27 28 26 14231.040000 0.0 0.100000 0 0 30 29 30 28 13059.690000 0.0 0.100000 0 0 36 1 35 1 161155.712560 0.0 0.050000 0 0 37 1 36 1 165571.432230 0.0 0.050000 0 0 38 1 37 1 169986.989680 0.0 0.050000 0 0 39 1 38 1 174402.390860 0.0 0.050000 0 0 43 1 42 1 192062.336860 0.0 0.050000 0 0 44 1 43 1 196476.899190 0.0 0.050000 0 0 45 1 44 1 200891.219620 0.0 0.050000 0 0 46 1 45 1 205305.424180 0.0 0.050000 0 0 47 1 46 1 209719.403930 0.0 0.050000 0 0 48 1 47 1 214133.187680 0.0 0.050000 0 0 49 1 48 1 218546.778380 0.0 0.050000 0 0 51 1 50 1 227373.275480 0.0 0.050000 0 0 52 1 51 1 231786.312420 0.0 0.050000 0 0 53 1 52 1 236198.990900 0.0 0.050000 0 0 54 1 53 1 240611.506750 0.0 0.050000 0 0 64 1 63 1 284723.455240 0.0 0.050000 0 0 65 1 64 1 289133.089900 0.0 0.050000 0 0 70 1 69 1 311177.754130 0.0 0.050000 0 0 35 3 34 3 160981.772870 0.0 0.050000 0 0 36 3 35 3 165397.520940 0.0 0.050000 0 0 37 3 36 3 169813.111320 0.0 0.050000 0 0 38 3 37 3 174228.543240 0.0 0.050000 0 0 42 3 41 3 191888.710440 0.0 0.050000 0 0 43 3 42 3 196303.291570 0.0 0.050000 0 0 44 3 43 3 200717.740300 0.0 0.050000 0 0 45 3 44 3 205131.997480 0.0 0.050000 0 0 46 3 45 3 209546.039240 0.0 0.050000 0 0 47 3 46 3 213959.915390 0.0 0.050000 0 0 48 3 47 3 218373.591250 0.0 0.050000 0 0 50 3 49 3 227200.345170 0.0 0.050000 0 0 51 3 50 3 231613.400230 0.0 0.050000 0 0 52 3 51 3 236026.237190 0.0 0.050000 0 0 53 3 52 3 240439.176590 0.0 0.0 0 0 63 3 62 3 284552.264780 0.0 0.050000 0 0 64 3 63 3 288962.202440 0.0 0.050000 0 0 69 3 68 3 311007.864850 0.0 0.050000 0 0 34 5 33 5 160808.556130 0.0 0.050000 0 0 36 5 35 5 169639.386640 0.0 0.050000 0 0 37 5 36 5 174054.648730 0.0 0.050000 0 0 41 5 40 5 191714.040910 0.0 0.050000 0 0 42 5 41 5 196128.470340 0.0 0.050000 0 0 43 5 42 5 200542.752450 0.0 0.050000 0 0 44 5 43 5 204956.811490 0.0 0.050000 0 0 45 5 44 5 209370.679100 0.0 0.050000 0 0 46 5 45 5 213784.317260 0.0 0.050000 0 0 47 5 46 5 218197.779060 0.0 0.050000 0 0 49 5 48 5 227024.072250 0.0 0.050000 0 0 50 5 49 5 231436.655820 0.0 0.0 0 0 51 5 50 5 235849.097570 0.0 0.0 0 0 52 5 51 5 240260.938680 0.0 0.0 0 0 63 5 62 5 288783.945750 0.0 0.0 0 0 68 5 67 5 310828.665780 0.0 0.0 0 0 33 7 32 7 160639.706050 0.0 0.050000 0 0 35 7 34 7 169469.171290 0.0 0.050000 0 0 36 7 35 7 173883.774300 0.0 0.050000 0 0 40 7 39 7 191541.199960 0.0 0.050000 0 0 41 7 40 7 195955.208780 0.0 0.050000 0 0 42 7 41 7 200368.987630 0.0 0.050000 0 0 43 7 42 7 204782.742250 0.0 0.050000 0 0 44 7 43 7 209196.150730 0.0 0.050000 0 0 45 7 44 7 213609.541560 0.0 0.050000 0 0 46 7 45 7 218022.663750 0.0 0.050000 0 0 48 7 47 7 226848.072280 0.0 0.0 0 0 49 7 48 7 231260.412390 0.0 0.0 0 0 50 7 49 7 235672.477990 0.0 0.0 0 0 51 7 50 7 240084.094890 0.0 0.0 0 0 32 9 31 9 160480.924590 0.0 0.050000 0 0 34 9 33 9 169308.431900 0.0 0.0 0 0 35 9 34 9 173719.523250 0.0 0.0 0 0 39 9 38 9 191373.536950 0.0 0.050000 0 0 40 9 39 9 195786.677100 0.0 0.050000 0 0 41 9 40 9 200199.740030 0.0 0.050000 0 0 42 9 41 9 204612.714360 0.0 0.050000 0 0 43 9 42 9 209025.494730 0.0 0.050000 0 0 44 9 43 9 213438.188960 0.0 0.050000 0 0 45 9 44 9 217850.628070 0.0 0.050000 0 0 47 9 46 9 226675.022270 0.0 0.0 0 0 48 9 47 9 231086.846800 0.0 0.0 0 0 49 9 48 9 235498.396980 0.0 0.0 0 0 50 9 49 9 239909.689560 0.0 0.0 0 0 31 11 30 11 160341.896140 0.0 0.050000 0 0 33 11 32 11 169161.055640 0.0 0.050000 0 0 34 11 33 11 173571.252120 0.0 0.050000 0 0 38 11 37 11 191215.564200 0.0 0.050000 0 0 39 11 38 11 195627.245180 0.0 0.050000 0 0 40 11 39 11 200038.893520 0.0 0.050000 0 0 41 11 40 11 204450.428050 0.0 0.050000 0 0 42 11 41 11 208861.978650 0.0 0.050000 0 0 43 11 42 11 213273.468250 0.0 0.050000 0 0 44 11 43 11 217684.872730 0.0 0.050000 0 0 46 11 45 11 226507.371400 0.0 0.0 0 0 47 11 46 11 230918.588310 0.0 0.0 0 0 48 11 47 11 235329.179470 0.0 0.0 0 0 49 11 48 11 239739.790730 0.0 0.0 0 0 30 13 29 13 160240.123560 0.0 0.500000 0 0 33 13 32 13 173448.632810 0.0 0.500000 0 0 38 13 37 13 195482.732300 0.0 0.0 0 0 39 13 38 13 199891.665510 0.0 0.050000 0 0 40 13 39 13 204301.208880 0.0 0.050000 0 0 41 13 40 13 208710.580760 0.0 0.050000 0 0 42 13 41 13 213120.013910 0.0 0.050000 0 0 43 13 42 13 217529.609110 0.0 0.050000 0 0 47 13 46 13 235167.867030 0.0 0.0 0 0 48 13 47 13 239577.280950 0.0 0.0 0 0 31 15 30 15 168981.326430 0.0 0.050000 0 0 32 15 31 15 173373.004470 0.0 0.050000 0 0 36 15 35 15 190964.239190 0.0 0.050000 0 0 42 15 41 15 217390.866790 0.0 0.050000 0 0 44 15 43 15 226204.544900 0.0 0.050000 0 0 45 15 44 15 230611.669940 0.0 0.050000 0 0 46 15 45 15 235018.959400 0.0 0.050000 0 0 28 17 27 17 160339.184640 0.0 0.050000 0 0 30 17 29 17 169023.499840 0.0 0.050000 0 0 35 17 34 17 190905.219250 0.0 0.050000 0 0 36 17 35 17 195295.351310 0.0 0.050000 0 0 43 17 42 17 226082.635100 0.0 0.050000 0 0 44 17 43 17 230485.130320 0.0 0.050000 0 0 45 17 44 17 234888.767430 0.0 0.050000 0 0 46 17 45 17 239292.773700 0.0 0.050000 0 0 29 19 28 19 169324.472500 0.0 0.050000 0 0 34 20 33 20 190937.100400 0.0 0.050000 0 0 34 19 33 19 190937.508070 0.0 0.050000 0 0 35 20 34 20 195303.613690 0.5 0.050000 0 0 35 19 34 19 195303.613690 -0.5 0.050000 0 0 36 20 35 20 199676.392770 0.5 0.050000 0 0 36 19 35 19 199676.392770 -0.5 0.050000 0 0 37 19 36 19 204054.300400 0.5 0.050000 0 0 37 20 36 20 204054.300400 -0.5 0.050000 0 0 27 21 26 21 167460.587400 0.0 0.050000 0 0 29 21 28 21 174527.659940 0.0 0.050000 0 0 33 21 32 21 191154.798380 0.0 0.050000 0 0 34 21 33 21 195463.036980 0.0 0.050000 0 0 35 21 34 21 199791.314780 0.0 0.050000 0 0 26 22 25 22 160068.156310 0.0 0.050000 0 0 28 22 27 22 169505.415440 0.0 0.050000 0 0 29 22 28 22 173915.882430 0.0 0.050000 0 0 35 22 34 22 199788.951680 0.0 0.050000 0 0 36 22 35 22 204132.790950 0.0 0.050000 0 0 37 22 36 22 208486.537140 0.5 0.050000 0 0 37 21 36 21 208486.537140 -0.5 0.050000 0 0 38 22 37 22 212847.676270 0.5 0.050000 0 0 38 21 37 21 212847.676270 -0.5 0.050000 0 0 34 23 33 23 200189.495580 0.0 0.050000 0 0 35 23 34 23 204432.304490 0.0 0.050000 0 0 36 23 35 23 208714.108550 0.0 0.050000 0 0 37 23 36 23 213021.564290 0.0 0.050000 0 0 40 24 39 24 226032.364210 0.5 0.050000 0 0 40 23 39 23 226032.364210 -0.5 0.050000 0 0 41 24 40 24 230389.231220 0.5 0.050000 0 0 41 23 40 23 230389.231220 -0.5 0.050000 0 0 26 24 25 24 162056.751350 0.0 0.050000 0 0 27 24 26 24 167864.111480 0.0 0.050000 0 0 28 24 27 24 173222.961890 0.0 0.050000 0 0 34 24 33 24 200122.986480 0.0 0.050000 0 0 35 24 34 24 204405.838880 0.0 0.050000 0 0 36 24 35 24 208704.208630 0.0 0.050000 0 0 37 24 36 24 213017.775780 0.0 0.050000 0 0 25 25 24 25 160212.803820 0.0 0.050000 0 0 26 25 25 25 168980.671130 0.0 0.050000 0 0 30 25 29 25 192516.751740 0.0 0.050000 0 0 31 25 30 25 195423.234540 0.0 0.050000 0 0 35 25 34 25 209415.136340 0.0 0.050000 0 0 36 25 35 25 213533.455360 0.0 0.050000 0 0 39 25 38 25 226270.804910 0.0 0.050000 0 0 40 25 39 25 230576.211410 0.0 0.050000 0 0 39 26 38 26 226264.932360 0.0 0.050000 0 0 40 26 39 26 230574.026000 0.0 0.050000 0 0 31 26 30 26 191416.682860 0.0 0.050000 0 0 35 26 34 26 209183.306240 0.0 0.050000 0 0 36 26 35 26 213436.006300 0.0 0.050000 0 0 37 26 36 26 217695.948190 0.0 0.050000 0 0 26 28 25 28 160718.864440 0.0 0.050000 0 0 27 28 26 28 167635.312330 0.0 0.050000 0 0 28 28 27 28 174525.227770 0.0 0.050000 0 0 31 28 30 28 193845.107830 0.0 0.050000 0 0 32 28 31 28 199474.007520 0.0 0.050000 0 0 33 28 32 28 204646.746900 0.0 0.050000 0 0 38 28 37 28 226771.322740 0.0 0.050000 0 0 39 28 38 28 231007.348730 0.0 0.050000 0 0 40 28 39 28 235259.393590 0.0 0.050000 0 0 41 28 40 28 239530.574800 0.0 0.050000 0 0 27 30 26 30 166304.694840 0.0 0.050000 0 0 28 30 27 30 173210.356380 0.0 0.050000 0 0 31 30 30 30 193965.912060 0.0 0.050000 0 0 34 30 33 30 212562.124210 0.0 0.050000 0 0 27 36 26 36 163515.197820 0.0 0.050000 0 0 32 36 31 36 196782.679690 0.0 0.050000 0 0 33 36 32 36 203680.730680 0.0 0.050000 0 0 37 36 36 36 231903.276570 0.0 0.050000 0 0 38 36 37 36 238813.410110 0.0 0.050000 0 0 27 41 26 41 162418.243070 0.0 0.050000 0 0 28 41 27 41 168785.854970 0.0 0.050000 0 0 32 40 31 40 194728.383420 0.0 0.050000 0 0 32 41 31 41 194728.383420 0.0 0.050000 0 0 33 40 32 40 201353.418240 0.0 0.050000 0 0 33 41 32 41 201353.418240 0.0 0.050000 0 0 37 42 36 42 227232.185210 0.0 0.050000 0 0 38 42 37 42 234097.837150 0.0 0.050000 0 0 39 42 38 42 241052.470790 0.0 0.050000 0 0 27 43 26 43 161995.094180 0.0 0.050000 0 0 28 43 27 43 168309.186750 0.0 0.050000 0 0 29 43 28 43 174661.054600 0.0 0.050000 0 0 33 43 32 43 200502.027470 0.0 0.050000 0 0 35 42 34 42 213734.845530 0.5 0.050000 0 0 35 43 34 43 213734.845530 -0.5 0.050000 0 0 37 43 36 43 227236.227160 0.0 0.0 0 0 27 45 26 45 161632.148970 0.0 0.050000 0 0 28 45 27 45 167901.345010 0.0 0.050000 0 0 29 45 28 45 174203.992600 0.0 0.050000 0 0 32 45 31 45 193332.208060 0.0 0.050000 1 0 4 1 3 1 19958.460000 0.0 0.100000 1 0 5 1 4 1 24279.050000 0.0 0.100000 1 0 6 1 5 1 28655.300000 0.0 0.100000 1 0 7 1 6 1 33058.870000 0.0 0.100000 1 0 8 1 7 1 37472.580000 0.0 0.100000 1 0 36 1 35 1 161171.062260 0.0 0.050000 1 0 37 1 36 1 165587.470750 0.0 0.050000 1 0 38 1 37 1 170003.640080 0.0 0.050000 1 0 39 1 38 1 174419.667240 0.0 0.050000 1 0 43 1 42 1 192082.259500 0.0 0.050000 1 0 44 1 43 1 196497.439070 0.0 0.050000 1 0 45 1 44 1 200912.516760 0.0 0.050000 1 0 46 1 45 1 205327.384960 0.0 0.050000 1 0 47 1 46 1 209742.060690 0.0 0.050000 1 0 48 1 47 1 214156.543540 0.0 0.050000 1 0 49 1 48 1 218570.827980 0.0 0.050000 1 0 51 1 50 1 227398.763180 0.0 0.050000 1 0 52 1 51 1 231812.474150 0.0 0.050000 1 0 53 1 52 1 236225.933970 0.0 0.050000 1 0 54 1 53 1 240639.276780 0.0 0.050000 1 0 64 1 63 1 284759.071070 0.0 0.050000 1 0 65 1 64 1 289169.659290 0.0 0.050000 1 0 70 1 69 1 311218.687010 0.0 0.05 1 0 4 2 3 2 19649.570000 0.0 0.100000 1 0 5 2 4 2 24164.000000 0.0 0.100000 1 0 6 2 5 2 28617.900000 0.0 0.100000 1 0 7 2 6 2 33047.600000 0.0 0.100000 1 0 8 2 7 2 37469.380000 0.0 0.100000 1 0 35 3 34 3 160982.506640 0.0 0.050000 1 0 36 3 35 3 165398.733180 0.0 0.050000 1 0 37 3 36 3 169814.790700 0.0 0.050000 1 0 38 3 37 3 174230.742520 0.0 0.050000 1 0 42 3 41 3 191892.714880 0.0 0.050000 1 0 43 3 42 3 196307.793080 0.0 0.050000 1 0 45 3 44 3 205137.427670 0.0 0.050000 1 0 47 3 46 3 213966.268800 0.0 0.050000 1 0 48 3 47 3 218380.430270 0.0 0.050000 1 0 50 3 49 3 227208.088010 0.0 0.050000 1 0 51 3 50 3 231621.611480 0.0 0.050000 1 0 52 3 51 3 236034.889370 0.0 0.050000 1 0 53 3 52 3 240447.973220 0.0 0.050000 1 0 63 3 62 3 284565.825480 0.0 0.05 1 0 69 3 68 3 311023.867230 0.0 0.05 1 0 6 4 5 4 32567.030000 0.0 0.100000 1 0 7 4 6 4 37180.890000 0.0 0.100000 1 0 34 5 33 5 160796.936240 0.0 0.050000 1 0 36 5 35 5 169628.640880 0.0 0.050000 1 0 37 5 36 5 174044.280930 0.0 0.050000 1 0 41 5 40 5 191705.445660 0.0 0.050000 1 0 42 5 41 5 196120.285980 0.0 0.050000 1 0 43 5 42 5 200534.988750 0.0 0.050000 1 0 44 5 43 5 204949.516800 0.0 0.050000 1 0 45 5 44 5 209363.859720 0.0 0.050000 1 0 46 5 45 5 213777.984400 0.0 0.050000 1 0 47 5 46 5 218191.926800 0.0 0.050000 1 0 49 5 48 5 227019.217020 0.0 0.050000 1 0 50 5 49 5 231432.506900 0.0 0.050000 1 0 51 5 50 5 235845.734190 0.0 0.050000 1 0 52 5 51 5 240258.548170 0.0 0.050000 1 0 62 5 61 5 284373.899170 0.0 0.050000 1 0 63 5 62 5 288783.945370 0.0 0.050000 1 0 68 5 67 5 310828.663740 0.0 0.0 1 0 6 6 5 6 35250.730000 0.0 0.0 1 0 33 7 32 7 160617.473070 0.0 0.050000 1 0 35 7 34 7 169447.993990 0.0 0.050000 1 0 36 7 35 7 173862.893920 0.0 0.050000 1 0 40 7 39 7 191522.112100 0.0 0.050000 1 0 41 7 40 7 195936.565890 0.0 0.050000 1 0 42 7 41 7 200350.931560 0.0 0.050000 1 0 43 7 42 7 204765.064180 0.0 0.050000 1 0 44 7 43 7 209179.103200 0.0 0.050000 1 0 45 7 44 7 213592.885880 0.0 0.050000 1 0 46 7 45 7 218006.547620 0.0 0.050000 1 0 49 7 48 7 231246.275590 0.0 0.050000 1 0 50 7 49 7 235659.161860 0.0 0.050000 1 0 51 7 50 7 240071.715240 0.0 0.050000 1 0 61 7 60 7 284184.570470 0.0 0.0 1 0 62 7 61 7 288594.290170 0.0 0.0 1 0 32 9 31 9 160449.212240 0.0 0.050000 1 0 34 9 33 9 169276.539530 0.0 0.050000 1 0 35 9 34 9 173690.458760 0.0 0.050000 1 0 40 9 39 9 195759.133700 0.0 0.050000 1 0 42 9 41 9 204586.016970 0.0 0.050000 1 0 44 9 43 9 213412.930650 0.0 0.050000 1 0 45 9 44 9 217825.986120 0.0 0.050000 1 0 48 9 47 9 231064.317510 0.0 0.050000 1 0 49 9 48 9 235476.741470 0.0 0.050000 1 0 50 9 49 9 239888.918920 0.0 0.050000 1 0 60 9 59 9 283998.503890 0.0 0.0 1 0 31 11 30 11 160301.645800 0.0 0.050000 1 0 33 11 32 11 169122.443970 0.0 0.050000 1 0 34 11 33 11 173532.994670 0.0 0.050000 1 0 38 11 37 11 191179.965660 0.0 0.050000 1 0 39 11 38 11 195592.024380 0.0 0.050000 1 0 40 11 39 11 200004.208020 0.0 0.050000 1 0 41 11 40 11 204416.247800 0.0 0.050000 1 0 44 11 43 11 217652.782630 0.0 0.050000 1 0 46 11 45 11 226476.805730 0.0 0.050000 1 0 47 11 46 11 230888.662500 0.0 0.050000 1 0 48 11 47 11 235300.323050 0.0 0.050000 1 0 49 11 48 11 239711.875170 0.0 0.050000 1 0 59 11 58 11 283816.486980 0.0 0.0 1 0 65 11 64 11 310265.806470 0.0 0.0 1 0 30 13 29 13 160191.978370 0.0 0.050000 1 0 32 13 31 13 168997.711240 0.0 0.050000 1 0 33 13 32 13 173402.906060 0.0 0.050000 1 0 37 13 36 13 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