Pyruvic acid, v=0, E Tue Nov 07 15:09:56 2006 25 813 15 0 0.0000E+000 4.0000E+002 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535164447277271E+003 1.00000000E+020 /A 20000 3.583260264234829E+003 1.00000000E+020 /B 30000 2.204860024639419E+003 1.00000000E+020 /C 200 -6.690732204983643E-004 1.00000000E+020 /-DJ 1100 8.475140663918800E-004 1.00000000E+020 /-DJK 2000 -1.495119462252000E-003 1.00000000E+020 /-DK 40100 -2.612269988966871E-004 1.00000000E+020 /-dJ 41000 -4.979882097747424E-004 1.00000000E+020 /-dK 300 1.322583207624384E-010 1.00000000E+000 /HJ 1200 -6.218496325985867E-009 1.00000000E+000 /HJK 2100 -2.111524438946258E-009 1.00000000E+000 /HKJ 3000 -4.055803100069928E-009 1.00000000E+000 /HK 40200 7.236539779194648E-011 1.00000000E+000 /hJ 41100 -2.781864948905165E-009 1.00000000E+000 /hJK 42000 -8.248670381783338E-009 1.00000000E+000 /hK 200000 -2.054199635531671E+001 1.00000000E+003 /Da 200100 7.950951569959570E-003 1.00000000E+000 /DaJ 201000 7.944876843048248E-004 1.00000000E+000 /DaK 200200 -3.578824874091076E-007 1.00000000E+000 /DaJJ 201100 -2.453338614264517E-006 1.00000000E+000 /DaJK 202000 1.490309075086193E-006 1.00000000E+000 /DaKK 201200 1.471370806790569E-010 1.00000000E+003 /DaJJK 400000 -1.522099671667841E+001 1.00000000E+003 /Db 400100 2.874599425242133E-003 1.00000000E+000 /DbJ 401000 -1.000000000000000E-025 1.00000000E-035 /DbK ! ! !------------------------------------------------------------------------------ ! Phases of all D's reversed for consistency with the perturbation ! treatment ! ! ! MICROWAVE RMS = 0.041077 MHz ! RMS ERROR= 0.73773 0.73773 ! ! Pyruvic acid, v=0, E Tue Nov 07 15:09:56 2006 25 813 15 0 0.0000E+000 4.0000E+002 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535164447277271E+003 1.00000000E+020 /A 20000 3.583260264234829E+003 1.00000000E+020 /B 30000 2.204860024639419E+003 1.00000000E+020 /C 200 -6.690732204983643E-004 1.00000000E+020 /-DJ 1100 8.475140663918800E-004 1.00000000E+020 /-DJK 2000 -1.495119462252000E-003 1.00000000E+020 /-DK 40100 -2.612269988966871E-004 1.00000000E+020 /-dJ 41000 -4.979882097747424E-004 1.00000000E+020 /-dK 300 1.322583207624384E-010 1.00000000E+000 /HJ 1200 -6.218496325985867E-009 1.00000000E+000 /HJK 2100 -2.111524438946258E-009 1.00000000E+000 /HKJ 3000 -4.055803100069928E-009 1.00000000E+000 /HK 40200 7.236539779194648E-011 1.00000000E+000 /hJ 41100 -2.781864948905165E-009 1.00000000E+000 /hJK 42000 -8.248670381783338E-009 1.00000000E+000 /hK 200000 -2.054199635531671E+001 1.00000000E+003 /Da 200100 7.950951569959570E-003 1.00000000E+000 /DaJ 201000 7.944876843048248E-004 1.00000000E+000 /DaK 200200 -3.578824874091076E-007 1.00000000E+000 /DaJJ 201100 -2.453338614264517E-006 1.00000000E+000 /DaJK 202000 1.490309075086193E-006 1.00000000E+000 /DaKK 201200 1.471370806790569E-010 1.00000000E+003 /DaJJK 400000 -1.522099671667841E+001 1.00000000E+003 /Db 400100 2.874599425242133E-003 1.00000000E+000 /DbJ 401000 -1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! With two more Da constants ! ! MICROWAVE RMS = 0.041077 MHz ! RMS ERROR= 0.73773 0.73773 ! Pyruvic acid, v=0, E Thu Oct 12 00:08:00 2006 25 813 15 0 0.0000E+000 4.0000E+002 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535164447277271E+003 1.00000000E+020 /A 20000 3.583260264234829E+003 1.00000000E+020 /B 30000 2.204860024639419E+003 1.00000000E+020 /C 200 -6.690732204983643E-004 1.00000000E+020 /-DJ 1100 8.475140663918798E-004 1.00000000E+020 /-DJK 2000 -1.495119462252000E-003 1.00000000E+020 /-DK 40100 -2.612269988966871E-004 1.00000000E+020 /-dJ 41000 -4.979882097747424E-004 1.00000000E+020 /-dK 300 1.322583207624384E-010 1.00000000E+000 /HJ 1200 -6.218496325985867E-009 1.00000000E+000 /HJK 2100 -2.111524438946258E-009 1.00000000E+000 /HKJ 3000 -4.055803100069928E-009 1.00000000E+000 /HK 40200 7.236539779194648E-011 1.00000000E+000 /hJ 41100 -2.781864948905165E-009 1.00000000E+000 /hJK 42000 -8.248670381783336E-009 1.00000000E+000 /hK 200000 2.054199635531671E+001 1.00000000E+003 /Da 200100 -7.950951569959570E-003 1.00000000E+000 /DaJ 201000 -7.944876843048246E-004 1.00000000E+000 /DaK 200200 3.578824874091076E-007 1.00000000E+000 /DaJJ 201100 2.453338614264517E-006 1.00000000E+000 /DaJK 202000 -1.490309075086193E-006 1.00000000E+000 /DaKK 201200 -1.471370806790569E-010 1.00000000E+003 /DaJJK 400000 1.522099671667841E+001 1.00000000E+003 /Db 400100 -2.874599425242133E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! As below but no exclusions ! ! RMS ERROR= 1.20737 1.20737 ! Pyruvic acid, v=0, E Wed Oct 11 23:45:28 2006 24 813 15 0 0.0000E+000 4.0000E+002 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535164962711783E+003 1.00000000E+020 /A 20000 3.583259953593916E+003 1.00000000E+020 /B 30000 2.204859895667796E+003 1.00000000E+020 /C 200 -6.689343181032290E-004 1.00000000E+020 /-DJ 1100 8.476056919677367E-004 1.00000000E+020 /-DJK 2000 -1.497557523860490E-003 1.00000000E+020 /-DK 40100 -2.611820742104706E-004 1.00000000E+020 /-dJ 41000 -4.977479241845524E-004 1.00000000E+020 /-dK 300 1.157765267759729E-010 1.00000000E+000 /HJ 1200 -6.414607005186012E-009 1.00000000E+000 /HJK 2100 -1.787306374250211E-009 1.00000000E+000 /HKJ 3000 -2.869684055675505E-009 1.00000000E+000 /HK 40200 6.655100206781524E-011 1.00000000E+000 /hJ 41100 -2.889658679900960E-009 1.00000000E+000 /hJK 42000 -8.490197201941866E-009 1.00000000E+000 /hK 200000 2.056068924214530E+001 1.00000000E+003 /Da 200100 -7.576559509695445E-003 1.00000000E+000 /DaJ 201000 -1.914869356615096E-003 1.00000000E+000 /DaK 200200 1.541265331230453E-007 1.00000000E+000 /DaJJ 201100 2.240761803692661E-006 1.00000000E+000 /DaJK 202000 1.000000000000000E-025 1.00000000E-035 /DaKK 400000 1.522630483775745E+001 1.00000000E+003 /Db 400100 -2.872999088736142E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! After the data has been through ERHAM and missing high Kc combs have ! been added ! HK is indeterminate ! ! 11 rejected at 4sigma ! RMS ERROR= 0.95137 0.95137 ! Pyruvic acid, v=0, E Wed Oct 11 11:01:21 2006 24 813 15 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535164915967745E+003 1.00000000E+020 /A 20000 3.583259753276284E+003 1.00000000E+020 /B 30000 2.204859794081819E+003 1.00000000E+020 /C 200 -6.689212284014814E-004 1.00000000E+020 /-DJ 1100 8.493745188128542E-004 1.00000000E+020 /-DJK 2000 -1.501748445761880E-003 1.00000000E+020 /-DK 40100 -2.611937293151482E-004 1.00000000E+020 /-dJ 41000 -4.970788814457203E-004 1.00000000E+020 /-dK 300 1.470231895190624E-010 1.00000000E+000 /HJ 1200 -7.343020448572578E-009 1.00000000E+000 /HJK 2100 -1.030395894785955E-009 1.00000000E+000 /HKJ 3000 -8.135188630286752E-010 1.00000000E+000 /HK 40200 8.379478794943035E-011 1.00000000E+000 /hJ 41100 -3.209754895962172E-009 1.00000000E+000 /hJK 42000 -9.104897290133244E-009 1.00000000E+000 /hK 200000 2.055870439481477E+001 1.00000000E+003 /Da 200100 -7.631843934819785E-003 1.00000000E+000 /DaJ 201000 -1.797734578660845E-003 1.00000000E+000 /DaK 200200 1.648251612426679E-007 1.00000000E+000 /DaJJ 201100 2.279709747188535E-006 1.00000000E+000 /DaJK 202000 1.000000000000000E-025 1.00000000E-035 /DaKK 400000 1.517328219832329E+001 1.00000000E+003 /Db 400100 -2.802704717904561E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! ! As below but phases of all D's changed for arbitrary choice of ! +ve Da ! RMS ERROR= 0.84897 0.84897 ! Pyruvic acid, v=0, E Wed Sep 13 11:19:01 2006 24 727 15 0 0.0000E+000 8.0000E+000 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535164821097215E+003 1.00000000E+020 /A 20000 3.583259634987464E+003 1.00000000E+020 /B 30000 2.204859755264355E+003 1.00000000E+020 /C 200 -6.689434805888354E-004 1.00000000E+020 /-DJ 1100 8.536374302449693E-004 1.00000000E+020 /-DJK 2000 -1.513100224758609E-003 1.00000000E+020 /-DK 40100 -2.612072889967059E-004 1.00000000E+020 /-dJ 41000 -4.952320904665551E-004 1.00000000E+020 /-dK 300 1.762446798154207E-010 1.00000000E+000 /HJ 1200 -9.460128099347988E-009 1.00000000E+000 /HJK 2100 6.067841649646201E-009 1.00000000E+000 /HKJ 3000 -3.767384483329847E-009 1.00000000E+000 /HK 40200 9.843470165453959E-011 1.00000000E+000 /hJ 41100 -4.150504673253365E-009 1.00000000E+000 /hJK 42000 -8.094024892035300E-009 1.00000000E+000 /hK 200000 2.054931803792226E+001 1.00000000E+003 /Da 200100 -7.691325874551396E-003 1.00000000E+000 /DaJ 201000 -1.464060847465221E-003 1.00000000E+000 /DaK 200200 2.464429546161178E-007 1.00000000E+000 /DaJJ 201100 1.913820648790627E-006 1.00000000E+000 /DaJK 202000 1.000000000000000E-025 1.00000000E-035 /DaKK 400000 1.509023172335795E+001 1.00000000E+003 /Db 400100 -2.732116149958995E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! ! All sextics, one bad line dropped and more added ! ! RMS ERROR= 0.84897 0.84897 ! Pyruvic acid, v=0, E Wed Sep 06 17:13:46 2006 24 727 15 0 0.0000E+000 8.0000E+000 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535164821097215E+003 1.00000000E+020 /A 20000 3.583259634987464E+003 1.00000000E+020 /B 30000 2.204859755264355E+003 1.00000000E+020 /C 200 -6.689434805888354E-004 1.00000000E+020 /-DJ 1100 8.536374302449692E-004 1.00000000E+020 /-DJK 2000 -1.513100224758609E-003 1.00000000E+020 /-DK 40100 -2.612072889967059E-004 1.00000000E+020 /-dJ 41000 -4.952320904665551E-004 1.00000000E+020 /-dK 300 1.762446798154207E-010 1.00000000E+000 /HJ 1200 -9.460128099347986E-009 1.00000000E+000 /HJK 2100 6.067841649646200E-009 1.00000000E+000 /HKJ 3000 -3.767384483329847E-009 1.00000000E+000 /HK 40200 9.843470165453958E-011 1.00000000E+000 /hJ 41100 -4.150504673253365E-009 1.00000000E+000 /hJK 42000 -8.094024892035300E-009 1.00000000E+000 /hK 200000 -2.054931803792226E+001 1.00000000E+003 /Da 200100 7.691325874551395E-003 1.00000000E+000 /DaJ 201000 1.464060847465221E-003 1.00000000E+000 /DaK 200200 -2.464429546161178E-007 1.00000000E+000 /DaJJ 201100 -1.913820648790627E-006 1.00000000E+000 /DaJK 202000 1.000000000000000E-025 1.00000000E-035 /DaKK 400000 -1.509023172335795E+001 1.00000000E+003 /Db 400100 2.732116149958995E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! ! LP final + some more lines ! ! RMS ERROR= 0.89669 0.89669 ! Pyruvic acid, v=0, E Wed Sep 06 16:57:40 2006 24 723 15 0 0.0000E+000 8.0000E+000 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535166257322804E+003 1.00000000E+020 /A 20000 3.583258853419822E+003 1.00000000E+020 /B 30000 2.204859976294095E+003 1.00000000E+020 /C 200 -6.684185456803495E-004 1.00000000E+020 /-DJ 1100 8.507809820379987E-004 1.00000000E+020 /-DJK 2000 -1.515268368214436E-003 1.00000000E+020 /-DK 40100 -2.608708045252421E-004 1.00000000E+020 /-dJ 41000 -4.951724783429551E-004 1.00000000E+020 /-dK 300 1.000000000000000E-025 1.00000000E-035 /HJ 1200 -8.904334166443339E-009 1.00000000E+000 /HJK 2100 7.520129128891844E-009 1.00000000E+000 /HKJ 3000 1.000000000000000E-025 1.00000000E-035 /HK 40200 1.000000000000000E-025 1.00000000E-035 /hJ 41100 -4.423965338560058E-009 1.00000000E+000 /hJK 42000 -7.635025069154000E-009 1.00000000E+000 /hK 200000 -2.054543780684162E+001 1.00000000E+003 /Da 200100 7.668050788676536E-003 1.00000000E+000 /DaJ 201000 1.485697669246229E-003 1.00000000E+000 /DaK 200200 -2.439447664957882E-007 1.00000000E+000 /DaJJ 201100 -1.886087097501275E-006 1.00000000E+000 /DaJK 202000 1.000000000000000E-025 1.00000000E-035 /DaKK 400000 -1.470474750961354E+001 1.00000000E+003 /Db 400100 2.533140068752094E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! ! After addition of 226-240 GHz ! ! RMS ERROR= 1.01402 1.01402 ! Pyruvic acid, v=0, E Fri Apr 28 18:06:17 2006 24 501 15 0 0.0000E+000 7.0000E+001 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535165631645697E+003 1.00000000E+020 /A 20000 3.583259127854381E+003 1.00000000E+020 /B 30000 2.204859569261073E+003 1.00000000E+020 /C 200 -6.684802129814490E-004 1.00000000E+020 /-DJ 1100 8.405684753923872E-004 1.00000000E+020 /-DJK 2000 -1.486930989937798E-003 1.00000000E+020 /-DK 40100 -2.609940895939528E-004 1.00000000E+020 /-dJ 41000 -5.032281244629159E-004 1.00000000E+020 /-dK 300 1.000000000000000E-025 1.00000000E-035 /HJ 1200 -2.721444515918835E-009 1.00000000E+000 /HJK 2100 -1.333492004046330E-008 1.00000000E+000 /HKJ 3000 1.000000000000000E-025 1.00000000E-035 /HK 40200 1.000000000000000E-025 1.00000000E-035 /hJ 41100 1.000000000000000E-025 1.00000000E-035 /hJK 42000 -1.282928007094921E-008 1.00000000E+000 /hK 200000 -2.056649392372313E+001 1.00000000E+003 /Da 200100 7.545293705345906E-003 1.00000000E+000 /DaJ 201000 2.255962667589667E-003 1.00000000E+000 /DaK 200200 1.000000000000000E-025 1.00000000E-035 /DaJJ 201100 -2.978258995498570E-006 1.00000000E+000 /DaJK 202000 1.000000000000000E-025 1.00000000E-035 /DaKK 400000 -1.501922018329526E+001 1.00000000E+003 /Db 400100 2.984773249984195E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! to K=31 and MMW Qs (prior to adding 226-240 GHz) ! ! RMS ERROR= 0.90012 0.90012 ! Pyruvic acid, v=0, E Thu Mar 30 17:22:48 2006 24 390 15 0 0.0000E+000 7.0000E+001 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535165530409557E+003 1.00000000E+020 /A 20000 3.583259367910270E+003 1.00000000E+020 /B 30000 2.204859799611583E+003 1.00000000E+020 /C 200 -6.685708537216638E-004 1.00000000E+020 /-DJ 1100 8.408504230347552E-004 1.00000000E+020 /-DJK 2000 -1.485977682958025E-003 1.00000000E+020 /-DK 40100 -2.610078145498605E-004 1.00000000E+020 /-dJ 41000 -5.020718015323430E-004 1.00000000E+020 /-dK 300 1.000000000000000E-025 1.00000000E-035 /HJ 1200 -1.771070079628095E-009 1.00000000E+000 /HJK 2100 -1.591577977003029E-008 1.00000000E+000 /HKJ 3000 1.000000000000000E-025 1.00000000E-035 /HK 40200 1.000000000000000E-025 1.00000000E-035 /hJ 41100 1.000000000000000E-025 1.00000000E-035 /hJK 42000 -1.237062918741192E-008 1.00000000E+000 /hK 200000 -2.055798209826907E+001 1.00000000E+003 /Da 200100 7.586621224149868E-003 1.00000000E+000 /DaJ 201000 2.100711142576643E-003 1.00000000E+000 /DaK 200200 1.000000000000000E-025 1.00000000E-035 /DaJJ 201100 -3.008415398028117E-006 1.00000000E+000 /DaJK 202000 1.000000000000000E-025 1.00000000E-035 /DaKK 400000 -1.500414491064238E+001 1.00000000E+003 /Db 400100 2.769870995113920E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! to K=26 ! ! Pyruvic acid, v=0, E Thu Mar 30 16:30:32 2006 23 312 15 0 0.0000E+000 7.0000E+001 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535165183971350E+003 1.00000000E+020 /A 20000 3.583259543329057E+003 1.00000000E+020 /B 30000 2.204859893301838E+003 1.00000000E+020 /C 200 -6.684548525775287E-004 1.00000000E+020 /-DJ 1100 8.404393047553163E-004 1.00000000E+020 /-DJK 2000 -1.475406481198669E-003 1.00000000E+020 /-DK 40100 -2.609557126069117E-004 1.00000000E+020 /-dJ 41000 -5.014125138507116E-004 1.00000000E+020 /-dK 300 1.000000000000000E-025 1.00000000E-035 /HJ 1200 1.000000000000000E-025 1.00000000E-025 /HJK 2100 -1.783665669853813E-008 1.00000000E+000 /HKJ 3000 1.000000000000000E-025 1.00000000E-035 /HK 40200 1.000000000000000E-025 1.00000000E-035 /hJ 41100 1.000000000000000E-025 1.00000000E-035 /hJK 42000 1.000000000000000E-025 1.00000000E-035 /hK 200000 -2.054678299909788E+001 1.00000000E+003 /Da 200100 7.688136513625126E-003 1.00000000E+000 /DaJ 201000 1.576698943050650E-003 1.00000000E+000 /DaK 200200 -1.084436632663955E-007 1.00000000E+000 /DaJJ 201100 -2.720295553301587E-006 1.00000000E+000 /DaJK 202000 6.331327810252432E-007 1.00000000E+000 /DaKK 400000 -1.500289946914553E+001 1.00000000E+003 /Db 400100 2.526887485221279E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! Truncation at K=16, after addition of some missing lines using EGYE ! ! RMS ERROR= 0.72984 0.72984 ! Pyruvic acid ground state E Thu Mar 30 14:29:33 2006 21 230 15 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 0 ,,,, 10000 5.535166474449793E+003 1.00000000E+020 /A 20000 3.583258902316155E+003 1.00000000E+020 /B 30000 2.204859945223938E+003 1.00000000E+020 /C 200 -6.680191302771792E-004 1.00000000E+020 /-DJ 1100 8.592675388093422E-004 1.00000000E+020 /-DJK 2000 -1.544215229285690E-003 1.00000000E+020 /-DK 40100 -2.607974912918980E-004 1.00000000E+020 /-dJ 41000 -4.920582825017171E-004 1.00000000E+020 /-dK 300 1.000000000000000E-025 1.00000000E-035 /HJ 1200 -2.011164052760775E-008 1.00000000E+000 /HJK 2100 4.654079032814076E-008 1.00000000E+000 /HKJ 3000 1.000000000000000E-025 1.00000000E-035 /HK 40200 1.000000000000000E-025 1.00000000E-035 /hJ 41100 -8.366653195733786E-009 1.00000000E+000 /hJK 42000 1.000000000000000E-025 1.00000000E-035 /hK 200000 -2.054225360841531E+001 1.00000000E+003 /Da 200100 6.916564160664473E-003 1.00000000E+000 /DaJ 201000 1.767343508484879E-003 1.00000000E+000 /DaK 400000 -1.467917438430376E+001 1.00000000E+003 /Db 400100 2.298292337816334E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! Truncation at K=16, unknown sextics assumed to be zero ! ! 3 rejected RMS ERROR= 0.68462 0.68462 ! Pyruvic acid ground state E Tue Mar 21 16:29:34 2006 21 222 15 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 0 ,,,, 10000 5.535166022385048E+003 1.00000000E+020 /A 20000 3.583259046123158E+003 1.00000000E+020 /B 30000 2.204859955043881E+003 1.00000000E+020 /C 200 -6.680269109399857E-004 1.00000000E+020 /-DJ 1100 8.795280236207876E-004 1.00000000E+020 /-DJK 2000 -1.601175193484708E-003 1.00000000E+020 /-DK 40100 -2.608088312356350E-004 1.00000000E+020 /-dJ 41000 -4.840980990958782E-004 1.00000000E+020 /-dK 300 1.000000000000000E-025 1.00000000E-035 /HJ 1200 -2.950314042766751E-008 1.00000000E+000 /HJK 2100 7.189037401944679E-008 1.00000000E+000 /HKJ 3000 1.000000000000000E-025 1.00000000E-035 /HK 40200 1.000000000000000E-025 1.00000000E-035 /hJ 41100 -1.220018384426447E-008 1.00000000E+000 /hJK 42000 1.000000000000000E-025 1.00000000E-035 /hK 200000 -2.053721472253707E+001 1.00000000E+003 /Da 200100 7.072854420971627E-003 1.00000000E+000 /DaJ 201000 1.170997994824101E-003 1.00000000E+000 /DaK 400000 -1.475131260404839E+001 1.00000000E+003 /Db 400100 2.558913638492983E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! Truncation at K=16, unknown sextics assumed at gs ! ! 3 rejected RMS ERROR= 0.73674 0.73674 ! Pyruvic acid ground state E Tue Mar 21 16:27:57 2006 21 222 15 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 0 ,,,, 10000 5.535165420077844E+003 1.00000000E+020 /A 20000 3.583259363910071E+003 1.00000000E+020 /B 30000 2.204859897489634E+003 1.00000000E+020 /C 200 -6.687638496112046E-004 1.00000000E+020 /-DJ 1100 8.853641106321327E-004 1.00000000E+020 /-DJK 2000 -1.627977831177578E-003 1.00000000E+020 /-DK 40100 -2.612154304588728E-004 1.00000000E+020 /-dJ 41000 -4.889155477435580E-004 1.00000000E+020 /-dK 300 4.262000000000000E-010 1.00000000E-020 /HJ 1200 -3.140568336177355E-008 1.00000000E+000 /HJK 2100 9.261066323145402E-008 1.00000000E+000 /HKJ 3000 1.130800000000000E-008 1.00000000E-020 /HK 40200 2.376000000000000E-010 1.00000000E-020 /hJ 41100 -1.133627245997622E-008 1.00000000E+000 /hJK 42000 2.494000000000000E-008 1.00000000E-020 /hK 200000 -2.053456575014270E+001 1.00000000E+003 /Da 200100 7.090935786417659E-003 1.00000000E+000 /DaJ 201000 1.096977651083560E-003 1.00000000E+000 /DaK 400000 -1.488709588672743E+001 1.00000000E+003 /Db 400100 2.591972290643465E-003 1.00000000E+000 /DbJ 401000 1.000000000000000E-025 1.00000000E-035 /DbK ! !------------------------------------------------------------------------------ ! Using fixed gs sextics ! ! RMS ERROR= 1.46302 1.46302 ! Pyruvic acid ground state E Tue Mar 21 10:15:42 2006 21 237 15 0 0.0000E+000 1.0000E+003 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535170704867973E+003 1.00000000E+020 /A 20000 3.583258148564623E+003 1.00000000E+020 /B 30000 2.204860462710832E+003 1.00000000E+020 /C 200 -6.685694951966359E-004 1.00000000E+020 /-DJ 1100 8.357399539525196E-004 1.00000000E+020 /-DJK 2000 -1.541080851961095E-003 1.00000000E+020 /-DK 40100 -2.610241140717413E-004 1.00000000E+020 /-dJ 41000 -5.037601655519137E-004 1.00000000E+020 /-dK 300 4.262460250582301E-010 1.00000000E-020 /HJ 1200 1.267962850404514E-008 1.00000000E-020 /HJK 2100 -2.913774516225344E-009 1.00000000E-020 /HKJ 3000 1.130839472402409E-008 1.00000000E-020 /HK 40200 2.376588679340830E-010 1.00000000E-020 /hJ 41100 7.282560108849940E-009 1.00000000E-020 /hJK 42000 2.494082707750204E-008 1.00000000E-020 /hK 200000 -2.054792532534650E+001 1.00000000E+003 /Da 200100 6.876832362295233E-003 1.00000000E+000 /DaJ 201000 1.929847392881233E-003 1.00000000E+000 /DaK 400000 -1.386934646757592E+001 1.00000000E+003 /Db 400100 1.331062053734373E-003 1.00000000E+000 /DbJ 401000 -9.471858335432533E-002 1.00000000E+000 /DbK ! !------------------------------------------------------------------------------ ! ! recent best ! ! RMS ERROR= 1.20289 1.20289 ! Pyruvic acid ground state E Tue Mar 21 10:04:00 2006 21 237 15 0 0.0000E+000 1.0000E+003 1.0000E+000 1.0000000000 a 1 1 0, , , , , , , , 3 ,,,, 10000 5.535165711952537E+003 1.00000000E+020 /A 20000 3.583259301755049E+003 1.00000000E+020 /B 30000 2.204859881010375E+003 1.00000000E+020 /C 200 -6.682463759067102E-004 1.00000000E+020 /-DJ 1100 8.612508414184422E-004 1.00000000E+020 /-DJK 2000 -1.549344759861881E-003 1.00000000E+020 /-DK 40100 -2.609400732603769E-004 1.00000000E+020 /-dJ 41000 -4.988577470735624E-004 1.00000000E+020 /-dK 300 1.000000000000000E-025 1.00000000E-030 /HJ 1200 -8.291618660206941E-009 1.00000000E+000 /HJK 2100 7.173297526946968E-009 1.00000000E+000 /HKJ 3000 1.000000000000000E-025 1.00000000E-030 /HK 40200 1.000000000000000E-025 1.00000000E-030 /hJ 41100 1.000000000000000E-025 1.00000000E-030 /hJK 42000 1.000000000000000E-025 1.00000000E-030 /hK 200000 -2.053829302625798E+001 1.00000000E+003 /Da 200100 6.863967017723810E-003 1.00000000E+000 /DaJ 201000 1.925857367215093E-003 1.00000000E+000 /DaK 400000 -1.483297807799631E+001 1.00000000E+003 /Db 400100 2.613765930412188E-003 1.00000000E+000 /DbJ 401000 -2.167952294013809E-002 1.00000000E+000 /DbK ! !------------------------------------------------------------------------------