35ClONO2: 3v9 (0) <-> v7 v9 (1) Fri Sep 19 09:45:05 2008 38 3341 11 0 0.0000E+000 1.0000E+004 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.181072282952678E+004 1.00000000E+000 /A 20000 2.776718309498393E+003 1.00000000E+000 /B 30000 2.270441874390960E+003 1.00000000E+000 /C 200 -5.243734219622252E-004 1.00000000E+000 /-DJ 1100 -3.825027704049069E-003 1.00000000E+000 /-DJK 2000 -6.205000911210323E-003 1.00000000E+000 /-DK 40100 -9.549715371344556E-005 1.00000000E+000 /d1 50000 -1.565340043192561E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-035 /E_3v9 10011 1.203919224572243E+004 1.00000000E+000 /A 20011 2.770529913803020E+003 1.00000000E+000 /B 30011 2.254332631223086E+003 1.00000000E+000 /C 211 -5.078973213759486E-004 1.00000000E+000 /-DJ 1111 -3.903280131536191E-003 1.00000000E+000 /-DJK 2011 -8.895231522594764E-003 1.00000000E+000 /-DK 40111 -9.661992618931200E-005 1.00000000E+000 /d1 50011 -1.784728069545790E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 5.302863040976046E+005 5.00000000E+004 /E_v7v9 600001 5.960848394383764E+002 3.00000000E+002 /Gc 600101 -1.273614442903973E-003 1.00000000E+000 /GcJ 601001 -7.272617332053266E-003 1.00000000E+000 /GcK 1 2.505938584023199E+005 1.50000000E+004 /Fermi 101 -2.244681672296569E-001 1.00000000E+000 /Fermi.J 1001 -1.395919736617170E+001 1.00000000E+000 /Fermi.K ! !----------------------------------------------------------------------- ! without constants not participating in fit ! ! RMS ERROR= 0.53046 0.53046 ! 35ClONO2: 3v9 (0) <-> v7 v9 (1) Sat Sep 06 21:11:42 2008 38 3341 11 0 0.0000E+000 1.0000E+004 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.181072282952678E+004 1.00000000E+000 /A 20000 2.776718309498393E+003 1.00000000E+000 /B 30000 2.270441874390960E+003 1.00000000E+000 /C 200 -5.243734219622252E-004 1.00000000E+000 /-DJ 1100 -3.825027704049069E-003 1.00000000E+000 /-DJK 2000 -6.205000911210323E-003 1.00000000E+000 /-DK 40100 -9.549715371344556E-005 1.00000000E+000 /d1 50000 -1.565340043192561E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-035 /E_3v9 10011 1.203919224572243E+004 1.00000000E+000 /A 20011 2.770529913803020E+003 1.00000000E+000 /B 30011 2.254332631223086E+003 1.00000000E+000 /C 211 -5.078973213759486E-004 1.00000000E+000 /-DJ 1111 -3.903280131536191E-003 1.00000000E+000 /-DJK 2011 -8.895231522594764E-003 1.00000000E+000 /-DK 40111 -9.661992618931200E-005 1.00000000E+000 /d1 50011 -1.784728069545790E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 5.302863040976046E+005 5.00000000E+004 /E_v7v9 600001 5.960848394383764E+002 3.00000000E+002 /Gc 600101 -1.273614442903973E-003 1.00000000E+000 /GcJ 601001 -7.272617332053266E-003 1.00000000E+000 /GcK 1 2.505938584023199E+005 1.50000000E+004 /Fermi 101 -2.244681672296569E-001 1.00000000E+000 /Fermi.J 1001 -1.395919736617170E+001 1.00000000E+000 /Fermi.K ! !----------------------------------------------------------------------- ! following some cleaning up and addition of more lines ! ! Eeff=729652.45(93) ! 729650.03(53) RAHB etal JMS2003 ! 729644.94(77) RAHB constants refitted to this dataset ! ! RMS ERROR= 0.53046 0.53046 ! 35ClONO2: 3v9 (0) <-> v7 v9 (1) Tue Oct 30 09:52:45 2007 61 3341 11 0 0.0000E+000 1.0000E+004 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.181072282952678E+004 1.00000000E+000 /A 20000 2.776718309498393E+003 1.00000000E+000 /B 30000 2.270441874390960E+003 1.00000000E+000 /C 200 -5.243734219622252E-004 1.00000000E+000 /-DJ 1100 -3.825027704049069E-003 1.00000000E+000 /-DJK 2000 -6.205000911210323E-003 1.00000000E+000 /-DK 40100 -9.549715371344556E-005 1.00000000E+000 /d1 50000 -1.565340043192561E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 2200 1.000000000000000E-025 1.00000000E-035 /LKJ 3100 1.000000000000000E-025 1.00000000E-035 /LKKJ 0 1.000000000000000E-025 1.00000000E-035 /E_3v9 10011 1.203919224572243E+004 1.00000000E+000 /A 20011 2.770529913803020E+003 1.00000000E+000 /B 30011 2.254332631223086E+003 1.00000000E+000 /C 211 -5.078973213759486E-004 1.00000000E+000 /-DJ 1111 -3.903280131536191E-003 1.00000000E+000 /-DJK 2011 -8.895231522594764E-003 1.00000000E+000 /-DK 40111 -9.661992618931198E-005 1.00000000E+000 /d1 50011 -1.784728069545790E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 2211 1.000000000000000E-025 1.00000000E-035 /LKJ 3111 1.000000000000000E-025 1.00000000E-035 /LKKJ 11 5.302863040976046E+005 5.00000000E+004 /E_v7v9 40001 1.000000000000000E-025 1.00000000E-035 /F+- 40101 1.000000000000000E-025 1.00000000E-035 /F+-J 41001 1.000000000000000E-025 1.00000000E-035 /F+-K 600001 5.960848394383764E+002 3.00000000E+002 /Gc 600101 -1.273614442903973E-003 1.00000000E+000 /GcJ 601001 -7.272617332053262E-003 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-035 /GcJJ 601101 1.000000000000000E-025 1.00000000E-035 /GcJK 602001 1.000000000000000E-025 1.00000000E-035 /GcKK 603001 1.000000000000000E-025 1.00000000E-035 /GcKKK 610001 1.000000000000000E-025 1.00000000E-035 /Fab 610101 1.000000000000000E-025 1.00000000E-035 /FabJ 611001 1.000000000000000E-025 1.00000000E-035 /FabK 610201 1.000000000000000E-025 1.00000000E-035 /FabJJ 611101 1.000000000000000E-025 1.00000000E-035 /FabJK 612001 1.000000000000000E-025 1.00000000E-035 /FabKK 620001 1.000000000000000E-025 1.00000000E-035 /C3 620101 1.000000000000000E-025 1.00000000E-035 /C3J 621001 1.000000000000000E-025 1.00000000E-035 /C3K 1 2.505938584023199E+005 1.50000000E+004 /Fermi 101 -2.244681672296569E-001 1.00000000E+000 /Fermi.J 1001 -1.395919736617170E+001 1.00000000E+000 /Fermi.K 201 1.000000000000000E-025 1.00000000E-035 /Fermi.JJ 1101 1.000000000000000E-025 1.00000000E-035 /Fermi.JK 2001 1.000000000000000E-025 1.00000000E-035 /Fermi.KK ! !----------------------------------------------------------------------- ! all interaction constants in the fit and A,B,C ! ! RMS ERROR= 1.45575 1.45575 ! 35ClONO2: 3v9 (0) <-> v7 v9 (1) Sun Oct 28 11:52:50 2007 61 3308 11 0 0.0000E+000 1.0000E+004 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.181060995449732E+004 1.00000000E+000 /A 20000 2.776697742290249E+003 1.00000000E+000 /B 30000 2.270414463512239E+003 1.00000000E+000 /C 200 -5.236658374010003E-004 1.00000000E-037 /-DJ 1100 -3.814319828683000E-003 1.00000000E-037 /-DJK 2000 -6.269306442475003E-003 1.00000000E-037 /-DK 40100 -9.560213620100001E-005 1.00000000E-037 /d1 50000 -1.578643127900000E-005 1.00000000E-037 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 2200 1.000000000000000E-025 1.00000000E-035 /LKJ 3100 1.000000000000000E-025 1.00000000E-035 /LKKJ 0 1.000000000000000E-025 1.00000000E-035 /E_3v9 10011 1.203914430830950E+004 1.00000000E+000 /A 20011 2.770544273780363E+003 1.00000000E+000 /B 30011 2.254354650818585E+003 1.00000000E+000 /C 211 -5.077308526213756E-004 1.00000000E-037 /-DJ 1111 -3.913800807205770E-003 1.00000000E-037 /-DJK 2011 -9.316000074829488E-003 1.00000000E-037 /-DK 40111 -9.654038598240502E-005 1.00000000E-037 /d1 50011 -1.807872301374100E-005 1.00000000E-037 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 2211 1.000000000000000E-025 1.00000000E-035 /LKJ 3111 1.000000000000000E-025 1.00000000E-035 /LKKJ 11 5.304078442807577E+005 5.00000000E+004 /E_v7v9 40001 1.000000000000000E-025 1.00000000E-035 /F+- 40101 1.000000000000000E-025 1.00000000E-035 /F+-J 41001 1.000000000000000E-025 1.00000000E-035 /F+-K 600001 5.926029401666938E+002 3.00000000E+002 /Gc 600101 -7.940287656154420E-004 1.00000000E+000 /GcJ 601001 -5.645518563829967E-003 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-035 /GcJJ 601101 1.000000000000000E-025 1.00000000E-035 /GcJK 602001 1.000000000000000E-025 1.00000000E-035 /GcKK 603001 1.000000000000000E-025 1.00000000E-035 /GcKKK 610001 1.000000000000000E-025 1.00000000E-035 /Fab 610101 1.000000000000000E-025 1.00000000E-035 /FabJ 611001 1.000000000000000E-025 1.00000000E-035 /FabK 610201 1.000000000000000E-025 1.00000000E-035 /FabJJ 611101 1.000000000000000E-025 1.00000000E-035 /FabJK 612001 1.000000000000000E-025 1.00000000E-035 /FabKK 620001 1.000000000000000E-025 1.00000000E-035 /C3 620101 1.000000000000000E-025 1.00000000E-035 /C3J 621001 1.000000000000000E-025 1.00000000E-035 /C3K 1 2.505216736639096E+005 1.50000000E+004 /Fermi 101 -2.404954025129054E-001 1.00000000E+000 /Fermi.J 1001 -1.398911950110678E+001 1.00000000E+000 /Fermi.K 201 1.000000000000000E-025 1.00000000E-035 /Fermi.JJ 1101 1.000000000000000E-025 1.00000000E-035 /Fermi.JK 2001 1.000000000000000E-025 1.00000000E-035 /Fermi.KK ! !----------------------------------------------------------------------- ! DE,F0,G and A,B,C refitted ! ! RMS ERROR= 18.41229 18.41229 ! 35ClONO2: 3v9 (0) <-> v7 v9 (1) Sun Oct 28 11:44:59 2007 61 3308 11 0 0.0000E+000 1.0000E+004 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.181533300319217E+004 1.00000000E+000 /A 20000 2.776830067486667E+003 1.00000000E+000 /B 30000 2.270623288627654E+003 1.00000000E+000 /C 200 -5.236658374010003E-004 1.00000000E-037 /-DJ 1100 -3.814319828683000E-003 1.00000000E-037 /-DJK 2000 -6.269306442475003E-003 1.00000000E-037 /-DK 40100 -9.560213620100001E-005 1.00000000E-037 /d1 50000 -1.578643127900000E-005 1.00000000E-037 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 2200 1.000000000000000E-025 1.00000000E-035 /LKJ 3100 1.000000000000000E-025 1.00000000E-035 /LKKJ 0 1.000000000000000E-025 1.00000000E-035 /E_3v9 10011 1.203501164700181E+004 1.00000000E+000 /A 20011 2.770412240156119E+003 1.00000000E+000 /B 30011 2.254144278616425E+003 1.00000000E+000 /C 211 -5.077308526213756E-004 1.00000000E-037 /-DJ 1111 -3.913800807205770E-003 1.00000000E-037 /-DJK 2011 -9.316000074829488E-003 1.00000000E-037 /-DK 40111 -9.654038598240502E-005 1.00000000E-037 /d1 50011 -1.807872301374100E-005 1.00000000E-037 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 2211 1.000000000000000E-025 1.00000000E-035 /LKJ 3111 1.000000000000000E-025 1.00000000E-035 /LKKJ 11 5.285021722359174E+005 5.00000000E+004 /E_v7v9 40001 1.000000000000000E-025 1.00000000E-035 /F+- 40101 1.000000000000000E-025 1.00000000E-035 /F+-J 41001 1.000000000000000E-025 1.00000000E-035 /F+-K 600001 5.971328470555678E+002 3.00000000E+002 /Gc 600101 -6.433764844934053E-004 1.00000000E-035 /GcJ 601001 -4.261147910711858E-003 1.00000000E-035 /GcK 600201 1.000000000000000E-025 1.00000000E-035 /GcJJ 601101 1.000000000000000E-025 1.00000000E-035 /GcJK 602001 1.000000000000000E-025 1.00000000E-035 /GcKK 603001 1.000000000000000E-025 1.00000000E-035 /GcKKK 610001 1.000000000000000E-025 1.00000000E-035 /Fab 610101 1.000000000000000E-025 1.00000000E-035 /FabJ 611001 1.000000000000000E-025 1.00000000E-035 /FabK 610201 1.000000000000000E-025 1.00000000E-035 /FabJJ 611101 1.000000000000000E-025 1.00000000E-035 /FabJK 612001 1.000000000000000E-025 1.00000000E-035 /FabKK 620001 1.000000000000000E-025 1.00000000E-035 /C3 620101 1.000000000000000E-025 1.00000000E-035 /C3J 621001 1.000000000000000E-025 1.00000000E-035 /C3K 1 2.515107441627201E+005 1.50000000E+004 /Fermi 101 -1.138249182184966E-001 1.00000000E-030 /Fermi.J 1001 -8.068316541840385E+000 1.00000000E-030 /Fermi.K 201 1.000000000000000E-025 1.00000000E-035 /Fermi.JJ 1101 1.000000000000000E-025 1.00000000E-035 /Fermi.JK 2001 1.000000000000000E-025 1.00000000E-035 /Fermi.KK ! !----------------------------------------------------------------------- ! Starting constants based on the latest fit for the 2v9 dyad ! ! 35ClONO2: 3v9 (0) <-> v7 v9 (1) Sun Oct 28 10:24:34 2007 61 3308 11 0 0.0000E+000 1.0000E+004 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.180879900538751E+004 1.00000000E-000 /A 20000 2.776657258477290E+003 1.00000000E-000 /B 30000 2.270307264446530E+003 1.00000000E-000 /C 200 -5.236658374010001E-004 1.00000000E-037 /-DJ 1100 -3.814319828683000E-003 1.00000000E-037 /-DJK 2000 -6.269306442475001E-003 1.00000000E-037 /-DK 40100 -9.560213620100001E-005 1.00000000E-037 /d1 50000 -1.578643127900000E-005 1.00000000E-037 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 2200 1.000000000000000E-025 1.00000000E-035 /LKJ 3100 1.000000000000000E-025 1.00000000E-035 /LKKJ 0 1.000000000000000E-025 1.00000000E-035 /E_3v9 10011 1.204216689973407E+004 1.00000000E-000 /A 20011 2.770606757940320E+003 1.00000000E-000 /B 30011 2.254327773503990E+003 1.00000000E-000 /C 211 -5.077308526213751E-004 1.00000000E-037 /-DJ 1111 -3.913800807205767E-003 1.00000000E-037 /-DJK 2011 -9.316000074829487E-003 1.00000000E-037 /-DK 40111 -9.654038598240501E-005 1.00000000E-037 /d1 50011 -1.807872301374100E-005 1.00000000E-037 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 2211 1.000000000000000E-025 1.00000000E-035 /LKJ 3111 1.000000000000000E-025 1.00000000E-035 /LKKJ 11 6.694052700000000E+005 5.00000000E+004 /E_v7v9 40001 1.000000000000000E-025 1.00000000E-035 /F+- 40101 1.000000000000000E-025 1.00000000E-035 /F+-J 41001 1.000000000000000E-025 1.00000000E-035 /F+-K 600001 3.359765891861622E+002 3.00000000E+002 /Gc 600101 -6.433764844934053E-004 1.00000000E-035 /GcJ 601001 -4.261147910711858E-003 1.00000000E-035 /GcK 600201 1.000000000000000E-025 1.00000000E-035 /GcJJ 601101 1.000000000000000E-025 1.00000000E-035 /GcJK 602001 1.000000000000000E-025 1.00000000E-035 /GcKK 603001 1.000000000000000E-025 1.00000000E-035 /GcKKK 610001 1.000000000000000E-025 1.00000000E-035 /Fab 610101 1.000000000000000E-025 1.00000000E-035 /FabJ 611001 1.000000000000000E-025 1.00000000E-035 /FabK 610201 1.000000000000000E-025 1.00000000E-035 /FabJJ 611101 1.000000000000000E-025 1.00000000E-035 /FabJK 612001 1.000000000000000E-025 1.00000000E-035 /FabKK 620001 1.000000000000000E-025 1.00000000E-035 /C3 620101 1.000000000000000E-025 1.00000000E-035 /C3J 621001 1.000000000000000E-025 1.00000000E-035 /C3K 1 1.451678714764660E+005 1.50000000E+004 /Fermi 101 -1.138249182184966E-001 1.00000000E-030 /Fermi.J 1001 -8.068316541840385E+000 1.00000000E-030 /Fermi.K 201 1.000000000000000E-025 1.00000000E-035 /Fermi.JJ 1101 1.000000000000000E-025 1.00000000E-035 /Fermi.JK 2001 1.000000000000000E-025 1.00000000E-035 /Fermi.KK ! !----------------------------------------------------------------------- ! Constants from the 2v9 dyad ! ! 35ClONO2: 2v9 (0) <-> v7 (1) Sat Oct 27 22:23:27 2007 61 4094 11 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.190671980538751E+004 1.00000000E+000 /A 20000 2.776735925847729E+003 1.00000000E+000 /B 30000 2.266220136444653E+003 1.00000000E+000 /C 200 -5.160775115837401E-004 1.00000000E+000 /-DJ 1100 -3.830034689828683E-003 1.00000000E+000 /-DJK 2000 -7.188302046442475E-003 1.00000000E+000 /-DK 40100 -9.562210522136201E-005 1.00000000E+000 /d1 50000 -1.634842856431279E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 2200 1.000000000000000E-025 1.00000000E-035 /LKJ 3100 1.000000000000000E-025 1.00000000E-035 /LKKJ 0 1.000000000000000E-025 1.00000000E-035 /E_3v9 10011 1.214330929973407E+004 1.00000000E+002 /A 20011 2.770792905794032E+003 1.00000000E+002 /B 30011 2.250345757350399E+003 1.00000000E+002 /C 211 -4.999749852621375E-004 1.00000000E+000 /-DJ 1111 -3.922297807205767E-003 1.00000000E+000 /-DJK 2011 -1.068312074829489E-002 1.00000000E+000 /-DK 40111 -9.642012385982405E-005 1.00000000E+000 /d1 50011 -1.889955723013741E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 2211 1.000000000000000E-025 1.00000000E-035 /LKJ 3111 1.000000000000000E-025 1.00000000E-035 /LKKJ 11 4.117334345140964E+005 1.00000000E+035 /E_v7v9 40001 1.000000000000000E-025 1.00000000E-035 /F+- 40101 1.000000000000000E-025 1.00000000E-035 /F+-J 41001 1.000000000000000E-025 1.00000000E-035 /F+-K 600001 3.359765891861622E+002 1.00000000E+035 /Gc 600101 -6.433764844934053E-004 1.00000000E+035 /GcJ 601001 -4.261147910711858E-003 1.00000000E+035 /GcK 600201 1.000000000000000E-025 1.00000000E-035 /GcJJ 601101 1.000000000000000E-025 1.00000000E-035 /GcJK 602001 1.000000000000000E-025 1.00000000E-035 /GcKK 603001 1.000000000000000E-025 1.00000000E-035 /GcKKK 610001 1.000000000000000E-025 1.00000000E-035 /Fab 610101 1.000000000000000E-025 1.00000000E-035 /FabJ 611001 1.000000000000000E-025 1.00000000E-035 /FabK 610201 1.000000000000000E-025 1.00000000E-035 /FabJJ 611101 1.000000000000000E-025 1.00000000E-035 /FabJK 612001 1.000000000000000E-025 1.00000000E-035 /FabKK 620001 1.000000000000000E-025 1.00000000E-035 /C3 620101 1.000000000000000E-025 1.00000000E-035 /C3J 621001 1.000000000000000E-025 1.00000000E-035 /C3K 1 1.451678714764660E+005 1.00000000E+006 /Fermi 101 -1.138249182184966E-001 1.00000000E+002 /Fermi.J 1001 -8.068316541840385E+000 1.00000000E+003 /Fermi.K 201 1.000000000000000E-025 1.00000000E-035 /Fermi.JJ 1101 1.000000000000000E-025 1.00000000E-035 /Fermi.JK 2001 1.000000000000000E-025 1.00000000E-035 /Fermi.KK ! !----------------------------------------------------------------------- ! Constants as below but after adding more data by EBJ ! ! RMS ERROR= 0.78981 0.78981 ! ClONO2 35 3v9 (0) v7v9 (1) Mon Oct 08 09:21:33 2007 51 3308 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 'a' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185151012362203E+004 1.00000000E+000 /A 20000 2.776052057165802E+003 1.00000000E+000 /B 30000 2.271480087706958E+003 1.00000000E-037 /C 200 -5.623286755205343E-004 1.00000000E+000 /-DJ 1100 -3.205677171264497E-003 1.00000000E+000 /-DJK 2000 -1.677776200633445E-002 1.00000000E+000 /-DK 40100 -9.381654468885252E-005 1.00000000E+000 /-dJ 41000 -2.103876083965949E-003 1.00000000E+000 /-dK 300 -2.348370774612187E-010 1.00000000E+000 /HJ 1200 4.135443619882721E-009 1.00000000E+000 /HJK 2100 -1.351338517957539E-007 1.00000000E+000 /HKJ 3000 4.545502637556168E-008 1.00000000E-037 /HK 40200 3.585266798477694E-011 1.00000000E+000 /hJ 41100 -1.640457270082420E-009 1.00000000E-037 /hJK 42000 4.209428408022694E-008 1.00000000E-037 /hK 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199836518782532E+004 1.00000000E+000 /A 20011 2.771250355910384E+003 1.00000000E+000 /B 30011 2.253284443359560E+003 1.00000000E-037 /C 211 -5.369021024867559E-004 1.00000000E+000 /-DJ 1111 -4.155752036910937E-003 1.00000000E+000 /-DJK 2011 1.327374160577260E-003 1.00000000E+000 /-DK 40111 -9.835835177095997E-005 1.00000000E+000 /-dJ 41011 -2.850519697054538E-003 1.00000000E+000 /-dK 311 -7.975237239969703E-011 1.00000000E+000 /HJ 1211 -1.001386774607222E-008 1.00000000E+000 /HJK 2111 9.423096868041349E-008 1.00000000E+000 /HKJ 3011 4.545502637556168E-008 1.00000000E-037 /HK 40211 -7.139178436675226E-011 1.00000000E+000 /hJ 41111 -1.640457270082420E-009 1.00000000E-037 /hJK 42011 4.209428408022694E-008 1.00000000E-037 /hK 11 7.296426402890009E+005 1.00000000E+007 /E_v7v9 600001 1.614966881965658E+003 1.00000000E+004 /Gc 600101 -8.845666933633400E-003 1.00000000E+000 /GcJ 601001 -3.201848396658177E-002 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 4.784032836145034E-005 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.358558310371293E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -2.982359598613990E-003 1.00000000E+000 /FabK 612001 1.000000000000000E-025 1.00000000E-037 /FabKK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 30001 1.000000000000000E-025 1.00000000E-037 /NcNc 40001 3.875630837893889E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 -3.576302227170085E-007 1.00000000E+000 60001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! Ka<8 and Ka=10,15,17,20,22,25 ! ! with HJ,HJK,HKJ,hJ ! RMS ERROR= 0.51246 0.51246 ! ClONO2 35 3v9 (0) v7v9 (1) Tue Feb 20 11:39:06 2007 51 1959 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 'a' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185156123175535E+004 1.00000000E+000 /A 20000 2.776052512813424E+003 1.00000000E+000 /B 30000 2.271480087706958E+003 1.00000000E-037 /C 200 -5.632899084994746E-004 1.00000000E+000 /-DJ 1100 -3.222492376527684E-003 1.00000000E+000 /-DJK 2000 -1.692510374074434E-002 1.00000000E+000 /-DK 40100 -9.357053265887576E-005 1.00000000E+000 /-dJ 41000 -2.083629511203269E-003 1.00000000E+000 /-dK 300 -2.284816945641845E-010 1.00000000E+000 /HJ 1200 5.395393609090340E-009 1.00000000E+000 /HJK 2100 -1.064365511837892E-007 1.00000000E+000 /HKJ 3000 4.545502637556168E-008 1.00000000E-037 /HK 40200 6.731031816268027E-011 1.00000000E+000 /hJ 41100 -1.640457270082420E-009 1.00000000E-037 /hJK 42000 4.209428408022694E-008 1.00000000E-037 /hK 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199834353324638E+004 1.00000000E+000 /A 20011 2.771249668543686E+003 1.00000000E+000 /B 30011 2.253284443359560E+003 1.00000000E-037 /C 211 -5.361100919163013E-004 1.00000000E+000 /-DJ 1111 -4.138769523087594E-003 1.00000000E+000 /-DJK 2011 1.354197905057375E-003 1.00000000E+000 /-DK 40111 -9.865770490526825E-005 1.00000000E+000 /-dJ 41011 -2.869611377346901E-003 1.00000000E+000 /-dK 311 -6.252475902134363E-011 1.00000000E+000 /HJ 1211 -1.143179014867815E-008 1.00000000E+000 /HJK 2111 6.828727208392940E-008 1.00000000E+000 /HKJ 3011 4.545502637556168E-008 1.00000000E-037 /HK 40211 -9.683964686486232E-011 1.00000000E+000 /hJ 41111 -1.640457270082420E-009 1.00000000E-037 /hJK 42011 4.209428408022694E-008 1.00000000E-037 /hK 11 7.296466220872571E+005 1.00000000E+007 /E_v7v9 600001 1.615121307047906E+003 1.00000000E+004 /Gc 600101 -9.219349448498214E-003 1.00000000E+000 /GcJ 601001 -4.439392953736687E-002 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 6.909851894113802E-005 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.346648330038024E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -2.901931133039841E-003 1.00000000E+000 /FabK 612001 1.000000000000000E-025 1.00000000E-037 /FabKK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 30001 1.000000000000000E-025 1.00000000E-037 /NcNc 40001 3.888997508058799E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 -2.752034544033710E-007 1.00000000E+000 60001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! Ka<8 and Ka=10,15,20 ! ! with HJK and HKJ ! ! RMS ERROR= 0.52605 0.52605 ! ClONO2 35 3v9 (0) v7v9 (1) Mon Feb 19 23:33:06 2007 51 1761 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 'a' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185161452414846E+004 1.00000000E+000 /A 20000 2.776054164102237E+003 1.00000000E+000 /B 30000 2.271480087706958E+003 1.00000000E-037 /C 200 -5.582653360226527E-004 1.00000000E+000 /-DJ 1100 -3.217225551976575E-003 1.00000000E+000 /-DJK 2000 -1.711668372782897E-002 1.00000000E+000 /-DK 40100 -9.583110134431323E-005 1.00000000E+000 /-dJ 41000 -2.086070137055556E-003 1.00000000E+000 /-dK 300 -1.451309634841125E-010 1.00000000E-037 /HJ 1200 -4.462048925861243E-010 1.00000000E+000 /HJK 2100 -2.382910414370246E-007 1.00000000E+000 /HKJ 3000 4.545502637556168E-008 1.00000000E-037 /HK 40200 -1.910271450621510E-011 1.00000000E-037 /hJ 41100 -1.640457270082420E-009 1.00000000E-037 /hJK 42000 4.209428408022694E-008 1.00000000E-037 /hK 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199828939487623E+004 1.00000000E+000 /A 20011 2.771250868623733E+003 1.00000000E+000 /B 30011 2.253284443359560E+003 1.00000000E-037 /C 211 -5.411519944477465E-004 1.00000000E+000 /-DJ 1111 -4.162223192327614E-003 1.00000000E+000 /-DJK 2011 1.612954647045209E-003 1.00000000E+000 /-DK 40111 -9.634208921840806E-005 1.00000000E+000 /-dJ 41011 -2.876917081809571E-003 1.00000000E+000 /-dK 311 -1.451309634841125E-010 1.00000000E-037 /HJ 1211 -5.877119305145312E-009 1.00000000E+000 /HJK 2111 2.081125309823998E-007 1.00000000E+000 /HKJ 3011 4.545502637556168E-008 1.00000000E-037 /HK 40211 -1.910271450621510E-011 1.00000000E-037 /hJ 41111 -1.640457270082420E-009 1.00000000E-037 /hJK 42011 4.209428408022694E-008 1.00000000E-037 /hK 11 7.296520477428071E+005 1.00000000E+007 /E_v7v9 600001 1.615041895930289E+003 1.00000000E+004 /Gc 600101 -7.023228837609754E-003 1.00000000E+000 /GcJ 601001 -3.069544693126697E-002 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 -1.845026672800628E-005 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.379944089452288E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -4.090352446998193E-003 1.00000000E+000 /FabK 612001 1.000000000000000E-025 1.00000000E-037 /FabKK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 30001 1.000000000000000E-025 1.00000000E-037 /NcNc 40001 3.870770136888491E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 -4.177150522767563E-007 1.00000000E+000 60001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! Ka<8 and Ka=10,15,20 ! ! RMS ERROR= 0.94247 0.94247 ! ClONO2 35 3v9 (0) v7v9 (1) Mon Feb 19 23:30:57 2007 51 1761 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 'a' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185170347401725E+004 1.00000000E+000 /A 20000 2.776050067284554E+003 1.00000000E+000 /B 30000 2.271480087706958E+003 1.00000000E-037 /C 200 -5.564710795422430E-004 1.00000000E+000 /-DJ 1100 -3.432813868735316E-003 1.00000000E+000 /-DJK 2000 -1.708205568345489E-002 1.00000000E+000 /-DK 40100 -9.645369966016022E-005 1.00000000E+000 /-dJ 41000 -1.936512700713641E-003 1.00000000E+000 /-dK 300 -1.451309634841125E-010 1.00000000E-037 /HJ 1200 -3.232342367084762E-009 1.00000000E-037 /HJK 2100 -2.371609496202493E-008 1.00000000E-037 /HKJ 3000 4.545502637556168E-008 1.00000000E-037 /HK 40200 -1.910271450621510E-011 1.00000000E-037 /hJ 41100 -1.640457270082420E-009 1.00000000E-037 /hJK 42000 4.209428408022694E-008 1.00000000E-037 /hK 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199821487684852E+004 1.00000000E+000 /A 20011 2.771246273540927E+003 1.00000000E+000 /B 30011 2.253284443359560E+003 1.00000000E-037 /C 211 -5.428155796064183E-004 1.00000000E+000 /-DJ 1111 -3.939491606213564E-003 1.00000000E+000 /-DJK 2011 1.613899312202170E-003 1.00000000E+000 /-DK 40111 -9.568884220535009E-005 1.00000000E+000 /-dJ 41011 -3.018356974501131E-003 1.00000000E+000 /-dK 311 -1.451309634841125E-010 1.00000000E-037 /HJ 1211 -3.232342367084762E-009 1.00000000E-037 /HJK 2111 -2.371609496202493E-008 1.00000000E-037 /HKJ 3011 4.545502637556168E-008 1.00000000E-037 /HK 40211 -1.910271450621510E-011 1.00000000E-037 /hJ 41111 -1.640457270082420E-009 1.00000000E-037 /hJK 42011 4.209428408022694E-008 1.00000000E-037 /hK 11 7.296597468286564E+005 1.00000000E+007 /E_v7v9 600001 1.615193243253860E+003 1.00000000E+004 /Gc 600101 -6.441537616982082E-003 1.00000000E+000 /GcJ 601001 -1.345081081568999E-001 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 2.787649399338973E-005 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.288893500383133E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -4.411573801925394E-003 1.00000000E+000 /FabK 612001 1.000000000000000E-025 1.00000000E-037 /FabKK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 30001 1.000000000000000E-025 1.00000000E-037 /NcNc 40001 3.874551435462247E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 -4.720159747531674E-007 1.00000000E+000 60001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! Ka<8 and Ka=20 ! ! RMS ERROR= 0.59178 0.59178 ! ClONO2 35 3v9 (0) v7v9 (1) Mon Feb 19 19:16:18 2007 51 1493 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 'a' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185173174178991E+004 1.00000000E+000 /A 20000 2.776054108571378E+003 1.00000000E+000 /B 30000 2.271480087706958E+003 1.00000000E-037 /C 200 -5.570758450714812E-004 1.00000000E+037 /-DJ 1100 -3.351774402939791E-003 1.00000000E+000 /-DJK 2000 -1.699725361498344E-002 1.00000000E+000 /-DK 40100 -9.627648421443775E-005 1.00000000E+037 /-dJ 41000 -2.049157253919157E-003 1.00000000E+037 /-dK 300 -1.451309634841125E-010 1.00000000E-037 /HJ 1200 -3.232342367084762E-009 1.00000000E-037 /HJK 2100 -2.371609496202493E-008 1.00000000E-037 /HKJ 3000 4.545502637556168E-008 1.00000000E-037 /HK 40200 -1.910271450621510E-011 1.00000000E-037 /hJ 41100 -1.640457270082420E-009 1.00000000E-037 /hJK 42000 4.209428408022694E-008 1.00000000E-037 /hK 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199816177765007E+004 1.00000000E+000 /A 20011 2.771247022356358E+003 1.00000000E+000 /B 30011 2.253284443359560E+003 1.00000000E-037 /C 211 -5.420291442013151E-004 1.00000000E+037 /-DJ 1111 -4.019713655214250E-003 1.00000000E+000 /-DJK 2011 1.610959302089548E-003 1.00000000E+000 /-DK 40111 -9.577450251395960E-005 1.00000000E+037 /-dJ 41011 -2.899704776063522E-003 1.00000000E+037 /-dK 311 -1.451309634841125E-010 1.00000000E-037 /HJ 1211 -3.232342367084762E-009 1.00000000E-037 /HJK 2111 -2.371609496202493E-008 1.00000000E-037 /HKJ 3011 4.545502637556168E-008 1.00000000E-037 /HK 40211 -1.910271450621510E-011 1.00000000E-037 /hJ 41111 -1.640457270082420E-009 1.00000000E-037 /hJK 42011 4.209428408022694E-008 1.00000000E-037 /hK 11 7.296593974099596E+005 1.00000000E+007 /E_v7v9 600001 1.615318498058659E+003 1.00000000E+004 /Gc 600101 -6.661413561574466E-003 1.00000000E+000 /GcJ 601001 -6.773078928968046E-002 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 -6.958709961181778E-006 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.350624813432280E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -4.290881020674496E-003 1.00000000E+000 /FabK 612001 1.000000000000000E-025 1.00000000E-037 /FabKK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 30001 1.000000000000000E-025 1.00000000E-037 /NcNc 40001 3.904064023575065E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 -1.936027309345784E-007 1.00000000E+000 60001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! up to Ka=7 !----------------------------------------------------------------------- ! A-reduction version of the effective fit below, again better deviation than ! with S-reduction ! ! Releasing Cs results in a steady drift away from preferred values ! ! RMS ERROR= 0.36905 0.36905 ! ClONO2 35 3v9 (0) v7v9 (1) Mon Feb 19 15:04:14 2007 51 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 'a' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185165290276728E+004 1.00000000E+000 /A 20000 2.776054962685339E+003 1.00000000E+000 /B 30000 2.271480087706958E+003 1.00000000E-037 /C 200 -5.584365809581135E-004 1.00000000E+037 /-DJ 1100 -3.207545482009790E-003 1.00000000E+000 /-DJK 2000 -1.769815992577442E-002 1.00000000E+000 /-DK 40100 -9.584951088343057E-005 1.00000000E+037 /-dJ 41000 -2.106698299738843E-003 1.00000000E+037 /-dK 300 -1.451309634841125E-010 1.00000000E-037 /HJ 1200 -3.232342367084762E-009 1.00000000E-037 /HJK 2100 -2.371609496202493E-008 1.00000000E-037 /HKJ 3000 4.545502637556168E-008 1.00000000E-037 /HK 40200 -1.910271450621510E-011 1.00000000E-037 /hJ 41100 -1.640457270082420E-009 1.00000000E-037 /hJK 42000 4.209428408022694E-008 1.00000000E-037 /hK 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199822694026296E+004 1.00000000E+000 /A 20011 2.771251523140633E+003 1.00000000E+000 /B 30011 2.253284443359560E+003 1.00000000E-037 /C 211 -5.410497253915974E-004 1.00000000E+037 /-DJ 1111 -4.174579518896701E-003 1.00000000E+000 /-DJK 2011 2.631282479813125E-003 1.00000000E+000 /-DK 40111 -9.637634290717373E-005 1.00000000E+037 /-dJ 41011 -2.858086861911669E-003 1.00000000E+037 /-dK 311 -1.451309634841125E-010 1.00000000E-037 /HJ 1211 -3.232342367084762E-009 1.00000000E-037 /HJK 2111 -2.371609496202493E-008 1.00000000E-037 /HKJ 3011 4.545502637556168E-008 1.00000000E-037 /HK 40211 -1.910271450621510E-011 1.00000000E-037 /hJ 41111 -1.640457270082420E-009 1.00000000E-037 /hJK 42011 4.209428408022694E-008 1.00000000E-037 /hK 11 7.296516975767133E+005 1.00000000E+007 /E_v7v9 600001 1.615261071028479E+003 1.00000000E+004 /Gc 600101 -7.049253335235583E-003 1.00000000E+000 /GcJ 601001 -2.823647328788490E-002 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 2.480611339795730E-005 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.395466079777996E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -4.076074974180736E-003 1.00000000E+000 /FabK 612001 1.000000000000000E-025 1.00000000E-037 /FabKK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 30001 1.000000000000000E-025 1.00000000E-037 /NcNc 40001 3.517064451284435E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 -3.096719679909053E-006 1.00000000E+000 60001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! Rather effective fit, but with good predictability to higher Ka (at ! least up to 20) ! ! DJK and DK floated, while C's fixed to preserve inertial defect ! asymetry in DJK and DK considerable but deviation superb and no lines ! not in fit ! ! RMS ERROR= 0.39968 0.39968 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 13:56:29 2007 50 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185166384378875E+004 1.00000000E+000 /A 20000 2.776049836267150E+003 1.00000000E+000 /B 30000 2.271340030616697E+003 1.00000000E-037 /C 200 -5.295561345416145E-004 1.00000000E+000 /-DJ 1100 -3.419472820166461E-003 1.00000000E+000 /-DJK 2000 -1.757428255651622E-002 1.00000000E+000 /-DK 40100 -9.592188737675700E-005 1.00000000E+000 /d1 50000 -1.441938221688818E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199823156485277E+004 1.00000000E+000 /A 20011 2.771244793753796E+003 1.00000000E+000 /B 30011 2.253434006504003E+003 1.00000000E-037 /C 211 -5.024456311024489E-004 1.00000000E+000 /-DJ 1111 -4.372371608193940E-003 1.00000000E+000 /-DJK 2011 2.771134277685636E-003 1.00000000E+000 /-DK 40111 -9.632635915104965E-005 1.00000000E+000 /d1 50011 -1.933310689451254E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296522820020681E+005 1.00000000E+007 /E_v7v9 600001 1.582373557204187E+003 1.00000000E+004 /Gc 600101 -6.315341622267972E-003 1.00000000E+000 /GcJ 601001 -5.253293793298794E-002 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 6.424546410119609E-006 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.360252856389389E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -4.753831968683639E-003 1.00000000E+000 /FabK 612001 1.000000000000000E-025 1.00000000E-037 /FabKK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 3.359498441427584E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 -4.269826543641210E-006 1.00000000E+000 60001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! A-reduction version of the fit below - slightly better deviation ! (DJK and DK still fixed) ! ! 1 line rejected ! RMS ERROR= 1.10001 1.10001 ! ClONO2 35 3v9 (0) v7v9 (1) Mon Feb 19 14:59:46 2007 51 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 'a' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185119292716479E+004 1.00000000E+000 /A 20000 2.776046169785378E+003 1.00000000E+000 /B 30000 2.271480087706958E+003 1.00000000E+000 /C 200 -5.597762857852339E-004 1.00000000E+037 /-DJ 1100 -3.641191096099851E-003 1.00000000E-037 /-DJK 2000 -9.651497178552146E-003 1.00000000E-037 /-DK 40100 -9.566779359853899E-005 1.00000000E+037 /-dJ 41000 -1.934348382652989E-003 1.00000000E+037 /-dK 300 -1.451309634841125E-010 1.00000000E-037 /HJ 1200 -3.232342367084762E-009 1.00000000E-037 /HJK 2100 -2.371609496202493E-008 1.00000000E-037 /HKJ 3000 4.545502637556168E-008 1.00000000E-037 /HK 40200 -1.910271450621510E-011 1.00000000E-037 /hJ 41100 -1.640457270082420E-009 1.00000000E-037 /hJK 42000 4.209428408022694E-008 1.00000000E-037 /hK 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199887040496461E+004 1.00000000E+000 /A 20011 2.771239959636790E+003 1.00000000E+000 /B 30011 2.253284443359560E+003 1.00000000E+000 /C 211 -5.379261171627964E-004 1.00000000E+037 /-DJ 1111 -3.641191096099851E-003 1.00000000E-037 /-DJK 2011 -9.651497178552146E-003 1.00000000E-037 /-DK 40111 -9.561548678591329E-005 1.00000000E+037 /-dJ 41011 -2.965098221337366E-003 1.00000000E+037 /-dK 311 -1.451309634841125E-010 1.00000000E-037 /HJ 1211 -3.232342367084762E-009 1.00000000E-037 /HJK 2111 -2.371609496202493E-008 1.00000000E-037 /HKJ 3011 4.545502637556168E-008 1.00000000E-037 /HK 40211 -1.910271450621510E-011 1.00000000E-037 /hJ 41111 -1.640457270082420E-009 1.00000000E-037 /hJK 42011 4.209428408022694E-008 1.00000000E-037 /hK 11 7.296400037245719E+005 1.00000000E+007 /E_v7v9 600001 1.614280083190900E+003 1.00000000E+004 /Gc 600101 -7.232744648988720E-003 1.00000000E+000 /GcJ 601001 -1.999329733383937E-001 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 1.469338886309676E-004 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.233729910400845E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -3.510620967465601E-003 1.00000000E+000 /FabK 612001 1.000000000000000E-025 1.00000000E-037 /FabKK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 30001 1.000000000000000E-025 1.00000000E-037 /NcNc 40001 3.295088866799525E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 -4.753948356570907E-006 1.00000000E+000 60001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! As below but adding also 5001 - inertial defects better ! (DJK and DK still fixed) ! ! 1 line rejected ! RMS ERROR= 1.12700 1.12700 ! ! if DK is let in then RMS 0.767 and values 14.1 and 2.4 kHz (cs fixed) ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 14:18:28 2007 51 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185119853872183E+004 1.00000000E+000 /A 20000 2.776042567243843E+003 1.00000000E+000 /B 30000 2.271345627490975E+003 1.00000000E+000 /C 200 -5.332226682196936E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -9.470000000000001E-003 1.00000000E-030 /-DK 40100 -9.576895982896401E-005 1.00000000E+000 /d1 50000 -1.338289050642854E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199888866865611E+004 1.00000000E+000 /A 20011 2.771233206367389E+003 1.00000000E+000 /B 30011 2.253428409480734E+003 1.00000000E+000 /C 211 -4.977605456925851E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -9.470000000000001E-003 1.00000000E-030 /-DK 40111 -9.554696035350973E-005 1.00000000E+000 /d1 50011 -2.001849923565129E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296581124594755E+005 1.00000000E+007 /E_v7v9 600001 1.582700164638997E+003 1.00000000E+004 /Gc 600101 -6.571222881690405E-003 1.00000000E+000 /GcJ 601001 -2.238970021110078E-001 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 1.209317764623992E-004 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.207185553570715E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -4.252158888922876E-003 1.00000000E+000 /FabK 612001 1.000000000000000E-025 1.00000000E-037 /FabKK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 30001 1.000000000000000E-025 1.00000000E-037 /NcNc 40001 3.391689623790662E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 -4.040379127660799E-006 1.00000000E+000 60001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! using also FabK instead of 41001: better C's ! ! 2 lines rejected ! RMS ERROR= 1.09046 1.09046 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 13:08:55 2007 48 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185123259347908E+004 1.00000000E+000 /A 20000 2.776048198222271E+003 1.00000000E+000 /B 30000 2.271750333902980E+003 1.00000000E+000 /C 200 -5.342985717163191E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -9.470000000000001E-003 1.00000000E-030 /-DK 40100 -9.575558874537559E-005 1.00000000E+000 /d1 50000 -1.287550834615164E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199887420947042E+004 1.00000000E+000 /A 20011 2.771237976891289E+003 1.00000000E+000 /B 30011 2.253023377289145E+003 1.00000000E+000 /C 211 -4.968722265473278E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -9.470000000000001E-003 1.00000000E-030 /-DK 40111 -9.568959412736129E-005 1.00000000E+000 /d1 50011 -2.055045552647614E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296466306829619E+005 1.00000000E+007 /E_v7v9 600001 1.673476385025570E+003 1.00000000E+004 /Gc 600101 -8.523450367469600E-003 1.00000000E+000 /GcJ 601001 -1.881544853165826E-001 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 1.137745026829877E-004 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.353809077811395E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 -3.826768429549730E-003 1.00000000E+000 /FabK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 3.923580945860540E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! using 40001 and 41001 ! ! 2 lines rejected ! RMS ERROR= 1.74210 1.74210 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 12:52:43 2007 48 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185112978905866E+004 1.00000000E+000 /A 20000 2.776042443459583E+003 1.00000000E+000 /B 30000 2.272069806810380E+003 1.00000000E+000 /C 200 -5.388989844744375E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -9.470000000000001E-003 1.00000000E-030 /-DK 40100 -9.324629528395127E-005 1.00000000E+000 /d1 50000 -1.277608958002453E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199893573595141E+004 1.00000000E+000 /A 20011 2.771240558062393E+003 1.00000000E+000 /B 30011 2.252705088072361E+003 1.00000000E+000 /C 211 -4.920777675251908E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -9.470000000000001E-003 1.00000000E-030 /-DK 40111 -9.807441755211953E-005 1.00000000E+000 /d1 50011 -2.086552974849641E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296015850480091E+005 1.00000000E+007 /E_v7v9 600001 1.740920922936820E+003 1.00000000E+004 /Gc 600101 -1.134918463372358E-002 1.00000000E+000 /GcJ 601001 -1.815890101139610E-001 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 1.649043412072310E-004 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.357399357035693E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 1.000000000000000E-025 1.00000000E-037 /FabK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 -1.399550064736782E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.950259086407970E-003 1.00000000E+000 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! using 40001: ! ! 1/ C's a bit worse ! 2/ only 2 rejected lines ! ! 2 lines rejected ! RMS ERROR= 2.28666 2.28666 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 12:47:20 2007 48 1423 15 0 2.6596E-008 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185095596487148E+004 1.00000000E+000 /A 20000 2.776027797434880E+003 1.00000000E+000 /B 30000 2.271105090196164E+003 1.00000000E+000 /C 200 -5.390204472325961E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -9.470000000000001E-003 1.00000000E-030 /-DK 40100 -9.140370635934973E-005 1.00000000E+000 /d1 50000 -1.422699469730643E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199907807026380E+004 1.00000000E+000 /A 20011 2.771231999974155E+003 1.00000000E+000 /B 30011 2.253671424306447E+003 1.00000000E+000 /C 211 -4.920980368964002E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -9.470000000000001E-003 1.00000000E-030 /-DK 40111 -9.986278892810741E-005 1.00000000E+000 /d1 50011 -1.949190507287427E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.295566546967566E+005 1.00000000E+007 /E_v7v9 600001 1.524950017295217E+003 1.00000000E+004 /Gc 600101 -8.508275764093002E-003 1.00000000E+000 /GcJ 601001 -2.769206127274406E-001 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 2.723567895632131E-004 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 9.901064130185260E+000 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 1.000000000000000E-025 1.00000000E-037 /FabK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 3.890281307669818E-001 1.00000000E+000 40101 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! Very correct fit ideologically: ! ! 1/ excellent inertial defects on fitted C ! 2/ DJK and DK fixed ! 3/ regrettably ddeviation not so good ! ! 23 lines rejected ! RMS ERROR= 2.21649 2.21649 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 11:49:37 2007 46 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185114152968701E+004 1.00000000E+000 /A 20000 2.776038390700151E+003 1.00000000E+000 /B 30000 2.271620990571768E+003 1.00000000E+000 /C 200 -5.358667483588550E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -9.470000000000001E-003 1.00000000E-030 /-DK 40100 -9.451174221265037E-005 1.00000000E+000 /d1 50000 -1.336941478817167E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199891023791609E+004 1.00000000E+000 /A 20011 2.771232487891696E+003 1.00000000E+000 /B 30011 2.253153501664832E+003 1.00000000E+000 /C 211 -4.948103859901752E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -9.470000000000001E-003 1.00000000E-030 /-DK 40111 -9.669556371499776E-005 1.00000000E+000 /d1 50011 -2.024551371629816E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296735612614864E+005 1.00000000E+007 /E_v7v9 600001 1.644780708758991E+003 1.00000000E+004 /Gc 600101 -8.596640424327402E-003 1.00000000E+000 /GcJ 601001 -2.209805510069748E-001 1.00000000E+000 /GcK 600201 1.000000000000000E-025 1.00000000E-037 /GcJJ 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 2.050465856661872E-004 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.189097863596930E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 1.000000000000000E-025 1.00000000E-037 /FabK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! Energy floated ! ! 24 lines rejected ! ! RMS ERROR= 2.11519 2.11519 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 11:20:40 2007 46 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185097608863215E+004 1.00000000E+000 /A 20000 2.776038644700227E+003 1.00000000E+000 /B 30000 2.271544143612507E+003 1.00000000E-037 /C 200 -5.362270257666268E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -7.568590318864945E-003 1.00000000E+000 /-DK 40100 -9.516124804320885E-005 1.00000000E+000 /d1 50000 -1.330782422707654E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199864655641633E+004 1.00000000E+000 /A 20011 2.771232003358009E+003 1.00000000E+000 /B 30011 2.253233307476051E+003 1.00000000E-037 /C 211 -4.961136851194897E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -6.469242605533682E-003 1.00000000E+000 /-DK 40111 -9.684950576210264E-005 1.00000000E+000 /d1 50011 -2.030534091858598E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296812431401080E+005 1.00000000E+007 /E_v7v9 600001 1.627405073244885E+003 1.00000000E+004 /Gc 600101 -8.041207969183385E-003 1.00000000E+000 /GcJ 601001 -2.338375699543843E-001 1.00000000E+000 /GcK 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 1.968277716172495E-004 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.156564958675479E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 1.000000000000000E-025 1.00000000E-037 /FabK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! C's fixed at values that give spot on inertial defects ! ! 23 liners rejected ! RMS ERROR= 2.18506 2.18506 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 10:54:12 2007 46 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185103688317167E+004 1.00000000E+000 /A 20000 2.776035158162318E+003 1.00000000E+000 /B 30000 2.271544143612507E+003 1.00000000E-037 /C 200 -5.370320517962677E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -9.313873409623341E-003 1.00000000E+000 /-DK 40100 -9.444654031483864E-005 1.00000000E+000 /d1 50000 -1.303460176437263E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199865083293262E+004 1.00000000E+000 /A 20011 2.771231505175789E+003 1.00000000E+000 /B 30011 2.253233307476051E+003 1.00000000E-037 /C 211 -4.947838478278267E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -6.123428656064469E-003 1.00000000E+000 /-DK 40111 -9.725885432284733E-005 1.00000000E+000 /d1 50011 -2.064312367570662E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296500402525602E+005 1.00000000E-037 /E_v7v9 600001 1.627194952461659E+003 1.00000000E+004 /Gc 600101 -8.328109080750152E-003 1.00000000E+000 /GcJ 601001 -2.529857252699289E-001 1.00000000E+000 /GcK 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 1.813643548254604E-004 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.126045172491771E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 1.000000000000000E-025 1.00000000E-037 /FabK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! As below but one more line out of fit, better deviation and slightly ! different values of constants ! ! 23 lines rejected ! RMS ERROR= 2.06841 2.06841 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 10:27:04 2007 46 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185102441029957E+004 1.00000000E+000 /A 20000 2.776034180124022E+003 1.00000000E+000 /B 30000 2.271444143612507E+003 1.00000000E+000 /C 200 -5.364746376210900E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -9.152832973143310E-003 1.00000000E+000 /-DK 40100 -9.465861237933860E-005 1.00000000E+000 /d1 50000 -1.315670071751136E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199865861240442E+004 1.00000000E+000 /A 20011 2.771230387343321E+003 1.00000000E+000 /B 30011 2.253333307476051E+003 1.00000000E+000 /C 211 -4.953860186956733E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -6.119530907128088E-003 1.00000000E+000 /-DK 40111 -9.706337922546542E-005 1.00000000E+000 /d1 50011 -2.049709642112849E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296500402525602E+005 1.00000000E-037 /E_v7v9 600001 1.604668309311084E+003 1.00000000E+004 /Gc 600101 -7.733004049057999E-003 1.00000000E+000 /GcJ 601001 -2.620279876638239E-001 1.00000000E+000 /GcK 601101 1.000000000000000E-025 1.00000000E-037 /GcJK 602001 1.872224886197668E-004 1.00000000E+000 /GcKK 603001 1.000000000000000E-025 1.00000000E-037 /GcKKK 610001 1.089440464935855E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 611001 1.000000000000000E-025 1.00000000E-037 /FabK 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 !----------------------------------------------------------------------- ! DJK still fixed, GcKK added and causes DKs to move very acceptably together ! ! 22 lines rejected ! RMS ERROR= 2.18500 2.18500 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 10:04:19 2007 43 1423 35 0 1.4201E-007 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185103319499463E+004 1.00000000E+000 /A 20000 2.776035337504015E+003 1.00000000E+000 /B 30000 2.271564531201714E+003 1.00000000E+000 /C 200 -5.370807726239089E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -9.296165511479153E-003 1.00000000E+000 /-DK 40100 -9.442997995976010E-005 1.00000000E+000 /d1 50000 -1.301722873177011E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199864637826100E+004 1.00000000E+000 /A 20011 2.771231672348614E+003 1.00000000E+000 /B 30011 2.253213075792173E+003 1.00000000E+000 /C 211 -4.947289943402919E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -6.123742744922232E-003 1.00000000E+000 /-DK 40111 -9.726346532986045E-005 1.00000000E+000 /d1 50011 -2.065903643428413E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296500402525602E+005 1.00000000E-037 /E_v7v9 600001 1.631740263466247E+003 1.00000000E+004 /Gc 600101 -8.428292762724578E-003 1.00000000E+000 /GcJ 601001 -2.505654902169099E-001 1.00000000E+000 /GcK 602001 1.808966217765778E-004 1.00000000E+000 /GcKK 610001 1.134436880099839E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! DJK fixed at gs values - DKs move closer together ! ! 26 lines rejected ! RMS ERROR= 2.44688 2.44688 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 09:49:15 2007 42 1423 35 0 1.8584E-007 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185147350717531E+004 1.00000000E+000 /A 20000 2.776045645220741E+003 1.00000000E+000 /B 30000 2.271489161287789E+003 1.00000000E+000 /C 200 -5.352928766512084E-004 1.00000000E+000 /-DJ 1100 -3.854000000000001E-003 1.00000000E-030 /-DJK 2000 -1.184889304086891E-002 1.00000000E+000 /-DK 40100 -9.525057149439041E-005 1.00000000E+000 /d1 50000 -1.409056671228958E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199812314669420E+004 1.00000000E+000 /A 20011 2.771221092107232E+003 1.00000000E+000 /B 30011 2.253289539437480E+003 1.00000000E+000 /C 211 -4.966576422522043E-004 1.00000000E+000 /-DJ 1111 -3.854000000000001E-003 1.00000000E-030 /-DJK 2011 -3.253067879604314E-003 1.00000000E+000 /-DK 40111 -9.645717917833610E-005 1.00000000E+000 /d1 50011 -1.969065609235640E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296500402525602E+005 1.00000000E-037 /E_v7v9 600001 1.615333547532002E+003 1.00000000E+004 /Gc 600101 -7.937454864403505E-003 1.00000000E+000 /GcJ 601001 -1.806877858160281E-001 1.00000000E+000 /GcK 610001 1.130867980206543E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! GcK added, deviation lower but DJKs moved apart ! ! 22 lines rejected ! RMS ERROR= 1.93108 1.93108 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 09:40:39 2007 42 1423 35 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185137346265177E+004 1.00000000E+000 /A 20000 2.776152140048828E+003 1.00000000E+000 /B 30000 2.276965790558222E+003 1.00000000E+000 /C 200 -5.535210125538685E-004 1.00000000E+000 /-DJ 1100 -1.768563176976522E-003 1.00000000E+000 /-DJK 2000 -1.863341454473468E-002 1.00000000E+000 /-DK 40100 -8.631834316703758E-005 1.00000000E+000 /d1 50000 -1.239486487961092E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199811912866615E+004 1.00000000E+000 /A 20011 2.771349605961832E+003 1.00000000E+000 /B 30011 2.247810062239920E+003 1.00000000E+000 /C 211 -4.779767267192316E-004 1.00000000E+000 /-DJ 1111 -6.018352890048372E-003 1.00000000E+000 /-DJK 2011 4.757551400750618E-003 1.00000000E+000 /-DK 40111 -1.058657934991364E-004 1.00000000E+000 /d1 50011 -2.169721088118895E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296500402525602E+005 1.00000000E-037 /E_v7v9 600001 2.570245987169120E+003 1.00000000E+004 /Gc 600101 -3.498541242470912E-002 1.00000000E+000 /GcJ 601001 6.593253762687443E-001 1.00000000E+000 /GcK 610001 3.324139810699164E+001 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! GcJ added ! ! 23 lines rejected ! RMS ERROR= 2.11089 2.11089 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 09:24:17 2007 42 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185147565357419E+004 1.00000000E+000 /A 20000 2.776034995194279E+003 1.00000000E+000 /B 30000 2.270070921851046E+003 1.00000000E+000 /C 200 -5.283491660573299E-004 1.00000000E+000 /-DJ 1100 -3.180368544191597E-003 1.00000000E+000 /-DJK 2000 -1.826288684578769E-002 1.00000000E+000 /-DK 40100 -9.435525759206881E-005 1.00000000E+000 /d1 50000 -1.758090976029168E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199815582161093E+004 1.00000000E+000 /A 20011 2.771229779693252E+003 1.00000000E+000 /B 30011 2.254706619658791E+003 1.00000000E+000 /C 211 -5.040162868865787E-004 1.00000000E+000 /-DJ 1111 -4.607416215974053E-003 1.00000000E+000 /-DJK 2011 5.448491764898494E-003 1.00000000E+000 /-DK 40111 -9.795834839495359E-005 1.00000000E+000 /d1 50011 -1.635147392606541E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296500402525602E+005 1.00000000E-037 /E_v7v9 600001 1.255221514940933E+003 1.00000000E+004 /Gc 600101 -1.229914688302109E-003 1.00000000E+000 /GcJ 601001 1.000000000000000E-025 1.00000000E-037 /GcK 610001 8.433191594661771E+000 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! Only Gc and Fab to describe perturbation, gs sextics ! ! 23 lines rejected ! RMS ERROR= 2.11685 2.11685 ! ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 09:15:26 2007 42 1423 15 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185148462860060E+004 1.00000000E+000 /A 20000 2.776033463238594E+003 1.00000000E+000 /B 30000 2.269873922849401E+003 1.00000000E+000 /C 200 -5.276985636775702E-004 1.00000000E+000 /-DJ 1100 -3.147069243191629E-003 1.00000000E+000 /-DJK 2000 -1.862654304831894E-002 1.00000000E+000 /-DK 40100 -9.440956638053925E-005 1.00000000E+000 /d1 50000 -1.780803355369284E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199814840394728E+004 1.00000000E+000 /A 20011 2.771229005993015E+003 1.00000000E+000 /B 30011 2.254903589478224E+003 1.00000000E+000 /C 211 -5.047102156677099E-004 1.00000000E+000 /-DJ 1111 -4.644224018220322E-003 1.00000000E+000 /-DJK 2011 5.970611300815023E-003 1.00000000E+000 /-DK 40111 -9.794010939398161E-005 1.00000000E+000 /d1 50011 -1.612369424344930E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296500402525602E+005 1.00000000E-037 /E_v7v9 600001 1.196762585118965E+003 1.00000000E+004 /Gc 600101 1.000000000000000E-025 1.00000000E-037 /GcJ 601001 1.000000000000000E-025 1.00000000E-037 /GcK 610001 7.708621780672265E+000 1.00000000E+001 /Fab 610101 1.000000000000000E-025 1.00000000E-037 /FabJ 620001 1.000000000000000E-025 1.00000000E-037 /c3 640001 1.000000000000000E-025 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- ! ! Search for a new solution (gs sextics + Gc) ! ! 24 lines rejected ! NEW RMS ERROR= 3.05379 3.05379 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Mon Feb 19 09:01:37 2007 42 1423 5 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185115667778516E+004 1.00000000E+000 /A 20000 2.776021664417895E+003 1.00000000E+000 /B 30000 2.267928098105813E+003 1.00000000E+000 /C 200 -5.406981691879206E-004 1.00000000E+000 /-DJ 1100 -3.024661617512384E-003 1.00000000E+000 /-DJK 2000 -1.882485963002782E-002 1.00000000E+000 /-DK 40100 -8.423163355869750E-005 1.00000000E+000 /d1 50000 -2.033135999062662E-005 1.00000000E+000 /d2 300 -1.361571384073919E-010 1.00000000E-037 /HJ 1200 -5.812224407048107E-009 1.00000000E-037 /HJK 2100 -1.504191346145144E-008 1.00000000E-037 /HKJ 3000 3.914788365447497E-008 1.00000000E-037 /HK 40200 -2.388228465386138E-011 1.00000000E-037 /h1 50100 -4.463065002301093E-012 1.00000000E-037 /h2 60000 4.716190525028681E-012 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199867019150506E+004 1.00000000E+000 /A 20011 2.771236982485673E+003 1.00000000E+000 /B 30011 2.256848706782536E+003 1.00000000E+000 /C 211 -4.910686942959711E-004 1.00000000E+000 /-DJ 1111 -4.729756562691733E-003 1.00000000E+000 /-DJK 2011 3.672720015180985E-003 1.00000000E+000 /-DK 40111 -1.076347863500483E-004 1.00000000E+000 /d1 50011 -1.347177273577679E-005 1.00000000E+000 /d2 311 -1.361571384073919E-010 1.00000000E-037 /HJ 1211 -5.812224407048107E-009 1.00000000E-037 /HJK 2111 -1.504191346145144E-008 1.00000000E-037 /HKJ 3011 3.914788365447497E-008 1.00000000E-037 /HK 40211 -2.388228465386138E-011 1.00000000E-037 /h1 50111 -4.463065002301093E-012 1.00000000E-037 /h2 60011 4.716190525028681E-012 1.00000000E-037 /h3 11 7.296500402525602E+005 1.00000000E-037 /E_v7v9 600001 5.234966765864873E+001 1.00000000E+004 /Gc 600101 1.000000000000000E-025 1.00000000E-037 /GcJ 601001 1.000000000000000E-025 1.00000000E-037 /GcK 610001 -2.371380092022573E+000 1.00000000E-037 /Fab 610101 -1.223229209152279E-004 1.00000000E-037 /FabJ 620001 6.786652812403008E-003 1.00000000E-037 /c3 640001 -1.013623040591770E-008 1.00000000E-037 /c5 40001 1.000000000000000E-025 1.00000000E-037 41001 1.000000000000000E-025 1.00000000E-037 50001 1.000000000000000E-025 1.00000000E-037 ! !----------------------------------------------------------------------- !----------------------------------------------------------------------- ! Refit with old constant set of the final data set ! 37 adjustable parameters ! RMS ERROR= 0.71638 0.71638 ! ! for comparison new choice of constants gives ! 23 adjustable parameters ! RMS ERROR= 0.53046 0.53046 ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Tue Oct 30 10:13:34 2007 39 3341 5 0 0.0000E+000 2.5000E+002 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185156742433799E+004 1.00000000E+000 /A 20000 2.776033952035789E+003 1.00000000E+000 /B 30000 2.267909470874555E+003 1.00000000E+000 /C 200 -5.403464407174262E-004 1.00000000E+000 /-DJ 1100 -2.979610259841888E-003 1.00000000E+000 /-DJK 2000 -1.724725800808160E-002 1.00000000E+000 /-DK 40100 -8.584307899471199E-005 1.00000000E+000 /d1 50000 -1.909421610878520E-005 1.00000000E+000 /d2 300 -2.761280217298086E-010 1.00000000E+000 /HJ 1200 4.980503561944516E-009 1.00000000E+000 /HJK 2100 -2.395722848973655E-007 1.00000000E+000 /HKJ 3000 1.000000000000000E-025 1.00000000E-037 /HK 40200 1.293421739691163E-010 1.00000000E+000 /h1 50100 -7.772233924924457E-011 1.00000000E+000 /h2 60000 2.535554130889716E-011 1.00000000E+000 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199832065131978E+004 1.00000000E+000 /A 20011 2.771227547244269E+003 1.00000000E+000 /B 30011 2.256865213374965E+003 1.00000000E+000 /C 211 -4.917513595798720E-004 1.00000000E+000 /-DJ 1111 -4.760254247749669E-003 1.00000000E+000 /-DJK 2011 2.410946318483706E-003 1.00000000E+000 /-DK 40111 -1.062528138553326E-004 1.00000000E+000 /d1 50011 -1.453071143014950E-005 1.00000000E+000 /d2 311 -9.601557705580352E-012 1.00000000E+000 /HJ 1211 -1.396233834251849E-008 1.00000000E+000 /HJK 2111 2.073466213309250E-007 1.00000000E+000 /HKJ 3011 -2.751194101482229E-006 1.00000000E+000 /HK 40211 -1.758669633064149E-010 1.00000000E+000 /h1 50111 7.874008385482167E-011 1.00000000E+000 /h2 60011 -2.366144348419593E-011 1.00000000E+000 /h3 11 7.296449438352048E+005 1.00000000E+005 /E_v7v9 610001 -4.865989891078248E+000 1.00000000E+000 /Fab 610101 -9.521498910230883E-005 1.00000000E+000 /FabJ 620001 3.026725956666818E-003 1.00000000E+000 /c3 640001 1.807834176466666E-008 1.00000000E+000 /c5 40001 4.171349698451922E-001 1.00000000E+000 41001 -7.701578364999820E-005 1.00000000E+000 50001 2.296578284215922E-007 1.00000000E+000 ! !----------------------------------------------------------------------- ! RAHBUtler constants as reduced to hyperfine-free form ! ClONO2 35 3v9 (0) v7v9 (1) 1 10:30Sat Feb 17 21:40:32 2007 39 2 1 0 0.0000E+000 2.5000E+001 1.0000E+000 1.0000000000 's' 1 2 , , , , 1 , 4 , 4 , , , 3 10000 1.185161739507738E+004 1.00000000E-037 /A 20000 2.776033457831275E+003 1.00000000E-037 /B 30000 2.267908570860840E+003 1.00000000E-037 /C 200 -5.398041620771851E-004 1.00000000E-037 /-DJ 1100 -3.020853173493203E-003 1.00000000E-037 /-DJK 2000 -1.734701280873903E-002 1.00000000E-037 /-DK 40100 -8.581246383188270E-005 1.00000000E-037 /d1 50000 -1.943976736551997E-005 1.00000000E-037 /d2 300 -2.606568120122327E-010 1.00000000E-037 /HJ 1200 2.638970631444258E-009 1.00000000E-037 /HJK 2100 -2.749545673273221E-007 1.00000000E-037 /HKJ 3000 1.000000000000000E-025 1.00000000E-037 /HK 40200 1.228903268215544E-010 1.00000000E-037 /h1 50100 -4.251736796939037E-011 1.00000000E-037 /h2 60000 2.186761378461224E-011 1.00000000E-037 /h3 0 1.000000000000000E-025 1.00000000E-037 /E_3v9 10011 1.199826858490817E+004 1.00000000E-037 /A 20011 2.771227597239586E+003 1.00000000E-037 /B 30011 2.256865482507090E+003 1.00000000E-037 /C 211 -4.920232048040853E-004 1.00000000E-037 /-DJ 1111 -4.717393143110401E-003 1.00000000E-037 /-DJK 2011 3.010554613693713E-003 1.00000000E-037 /-DK 40111 -1.063683000050072E-004 1.00000000E-037 /d1 50011 -1.433845859230136E-005 1.00000000E-037 /d2 311 -7.236588208734635E-011 1.00000000E-037 /HJ 1211 -9.891393839501405E-009 1.00000000E-037 /HJK 2111 2.445740839114894E-007 1.00000000E-037 /HKJ 3011 -4.461020042480772E-006 1.00000000E-037 /HK 40211 -1.602255141080284E-010 1.00000000E-037 /h1 50111 7.516914670950774E-011 1.00000000E-037 /h2 60011 -1.038791467893375E-011 1.00000000E-037 /h3 11 7.296500402525601E+005 1.00000000E-037 /E_v7v9 610001 -2.371380092022573E+000 1.00000000E-037 /Fab 610101 -1.223229209152279E-004 1.00000000E-037 /FabJ 620001 6.786652812403008E-003 1.00000000E-037 /c3 640001 -1.013623040591770E-008 1.00000000E-037 /c5 40001 4.233686290661515E-001 1.00000000E-037 41001 -9.369900415003040E-005 1.00000000E-037 50001 3.509025155313219E-007 1.00000000E-037 ! !-----------------------------------------------------------------------