35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 26 09:30:50 2008 60 3923 6 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171724260218392E+004 1.00000000E+000 /A 20000 2.776806286119646E+003 1.00000000E+000 /B 30000 2.274826442058968E+003 1.00000000E+000 /C 200 -5.331962135554713E-004 1.00000000E+000 /-DJ 1100 -3.830999146292941E-003 1.00000000E+000 /-DJK 2000 -5.261366700583550E-003 1.00000000E+000 /-DK 40100 -9.514332054888234E-005 1.00000000E+000 /d1 50000 -1.499588269199426E-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 -6.567080009596457E+005 1.00000000E+006 /E_4v9 10011 1.193773558951927E+004 1.00000000E+000 /A 20011 2.770338096025583E+003 1.00000000E+000 /B 30011 2.258385812561911E+003 1.00000000E+000 /C 211 -5.154974397810389E-004 1.00000000E+000 /-DJ 1111 -3.893129994419616E-003 1.00000000E+000 /-DJK 2011 -7.515684336742988E-003 1.00000000E+000 /-DK 40111 -9.678596626283209E-005 1.00000000E+000 /d1 50011 -1.716350818131758E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218144770580547E+004 1.00000000E+000 /A 20022 2.764715660257456E+003 1.00000000E+000 /B 30022 2.242622287399393E+003 1.00000000E+000 /C 222 -4.991641834943864E-004 1.00000000E+000 /-DJ 1122 -3.976481864993505E-003 1.00000000E+000 /-DJK 2022 -1.265224100610688E-002 1.00000000E+000 /-DK 40122 -9.694472796977796E-005 1.00000000E+000 /d1 50022 -2.033724383021990E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.710757054057177E+005 1.00000000E+005 /E_2v7 600001 8.778295510975785E+002 1.00000000E+004 /Gc 600101 -2.179887022389945E-003 1.00000000E+000 /GcJ 601001 -1.863587976015783E-002 1.00000000E+000 /GcK 600012 -4.844441545847279E+002 1.00000000E+003 /Gc 600112 8.762779445826143E-004 1.00000000E+000 /GcJ 601012 1.111552389469086E-002 1.00000000E+000 /GcK 1 3.490052921412512E+005 3.00000000E+005 /Fermi 101 -2.584753413442799E-001 1.00000000E+002 /FermiJ 1001 -2.083621450810779E+001 1.00000000E+002 /FermiK 12 -2.042481229080264E+005 1.00000000E+005 /Fermi 112 2.207584539580263E-001 1.00000000E+002 /FermiJ 1012 1.207190408746538E+001 1.00000000E+002 /FermiK ! !------------------------------------------------------------------------------- ! Final cleanup ! ! RMS ERROR= 0.52359 0.52359 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 26 09:30:50 2008 60 3923 6 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171724260218392E+004 1.00000000E+000 /A 20000 2.776806286119646E+003 1.00000000E+000 /B 30000 2.274826442058968E+003 1.00000000E+000 /C 200 -5.331962135554713E-004 1.00000000E+000 /-DJ 1100 -3.830999146292941E-003 1.00000000E+000 /-DJK 2000 -5.261366700583550E-003 1.00000000E+000 /-DK 40100 -9.514332054888234E-005 1.00000000E+000 /d1 50000 -1.499588269199426E-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 -6.567080009596457E+005 1.00000000E+006 /E_4v9 10011 1.193773558951927E+004 1.00000000E+000 /A 20011 2.770338096025583E+003 1.00000000E+000 /B 30011 2.258385812561911E+003 1.00000000E+000 /C 211 -5.154974397810389E-004 1.00000000E+000 /-DJ 1111 -3.893129994419616E-003 1.00000000E+000 /-DJK 2011 -7.515684336742988E-003 1.00000000E+000 /-DK 40111 -9.678596626283209E-005 1.00000000E+000 /d1 50011 -1.716350818131758E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218144770580547E+004 1.00000000E+000 /A 20022 2.764715660257456E+003 1.00000000E+000 /B 30022 2.242622287399393E+003 1.00000000E+000 /C 222 -4.991641834943864E-004 1.00000000E+000 /-DJ 1122 -3.976481864993505E-003 1.00000000E+000 /-DJK 2022 -1.265224100610688E-002 1.00000000E+000 /-DK 40122 -9.694472796977796E-005 1.00000000E+000 /d1 50022 -2.033724383021990E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.710757054057177E+005 1.00000000E+005 /E_2v7 600001 8.778295510975785E+002 1.00000000E+004 /Gc 600101 -2.179887022389945E-003 1.00000000E+000 /GcJ 601001 -1.863587976015783E-002 1.00000000E+000 /GcK 600012 -4.844441545847279E+002 1.00000000E+003 /Gc 600112 8.762779445826143E-004 1.00000000E+000 /GcJ 601012 1.111552389469086E-002 1.00000000E+000 /GcK 1 3.490052921412512E+005 3.00000000E+005 /Fermi 101 -2.584753413442799E-001 1.00000000E+002 /FermiJ 1001 -2.083621450810779E+001 1.00000000E+002 /FermiK 12 -2.042481229080264E+005 1.00000000E+005 /Fermi 112 2.207584539580263E-001 1.00000000E+002 /FermiJ 1012 1.207190408746538E+001 1.00000000E+002 /FermiK ! !------------------------------------------------------------------------------- ! Constants not participating in fit removed ! ! 5 lines excluded at 3sigma ! RMS ERROR= 0.51915 0.51915 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sat Sep 06 21:49:23 2008 60 3908 6 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171724239445060E+004 1.00000000E+000 /A 20000 2.776807243494441E+003 1.00000000E+000 /B 30000 2.274826662642284E+003 1.00000000E+000 /C 200 -5.331672976889174E-004 1.00000000E+000 /-DJ 1100 -3.831050534577526E-003 1.00000000E+000 /-DJK 2000 -5.255475392967711E-003 1.00000000E+000 /-DK 40100 -9.515567806677006E-005 1.00000000E+000 /d1 50000 -1.499542869720299E-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 -6.565976444801566E+005 1.00000000E+006 /E_4v9 10011 1.193773802630802E+004 1.00000000E+000 /A 20011 2.770337664272945E+003 1.00000000E+000 /B 30011 2.258385992202972E+003 1.00000000E+000 /C 211 -5.155159969133065E-004 1.00000000E+000 /-DJ 1111 -3.893323835278886E-003 1.00000000E+000 /-DJK 2011 -7.505491057435821E-003 1.00000000E+000 /-DK 40111 -9.677357297864096E-005 1.00000000E+000 /d1 50011 -1.716254116354299E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218144381741832E+004 1.00000000E+000 /A 20022 2.764715156992596E+003 1.00000000E+000 /B 30022 2.242621906821877E+003 1.00000000E+000 /C 222 -4.991801366416932E-004 1.00000000E+000 /-DJ 1122 -3.976282918470435E-003 1.00000000E+000 /-DJK 2022 -1.264522658594325E-002 1.00000000E+000 /-DK 40122 -9.694611839270120E-005 1.00000000E+000 /d1 50022 -2.033694898702671E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.711374323250867E+005 1.00000000E+005 /E_2v7 600001 8.772811186389235E+002 1.00000000E+004 /Gc 600101 -2.171435465610501E-003 1.00000000E+000 /GcJ 601001 -1.822227443435915E-002 1.00000000E+000 /GcK 600012 -4.844941993921518E+002 1.00000000E+003 /Gc 600112 8.770951869035466E-004 1.00000000E+000 /GcJ 601012 1.115455915752387E-002 1.00000000E+000 /GcK 1 3.490520755396066E+005 3.00000000E+005 /Fermi 101 -2.581118422955093E-001 1.00000000E+002 /FermiJ 1001 -2.081789359625165E+001 1.00000000E+002 /FermiK 12 -2.042508506710228E+005 1.00000000E+005 /Fermi 112 2.202134223119088E-001 1.00000000E+002 /FermiJ 1012 1.207661297407063E+001 1.00000000E+002 /FermiK ! !------------------------------------------------------------------------------- ! Several more batches of lines added on investigation of where the perturabtion ! maxima are ! All larger errors eliminated ! 5 lines excluded at 3sigma ! RMS ERROR= 0.51915 0.51915 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Aug 12 11:54:38 2008 66 3908 6 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171724239445060E+004 1.00000000E+000 /A 20000 2.776807243494441E+003 1.00000000E+000 /B 30000 2.274826662642284E+003 1.00000000E+000 /C 200 -5.331672976889174E-004 1.00000000E+000 /-DJ 1100 -3.831050534577526E-003 1.00000000E+000 /-DJK 2000 -5.255475392967711E-003 1.00000000E+000 /-DK 40100 -9.515567806677003E-005 1.00000000E+000 /d1 50000 -1.499542869720299E-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 -6.565976444801566E+005 1.00000000E+006 /E_4v9 10011 1.193773802630802E+004 1.00000000E+000 /A 20011 2.770337664272945E+003 1.00000000E+000 /B 30011 2.258385992202972E+003 1.00000000E+000 /C 211 -5.155159969133064E-004 1.00000000E+000 /-DJ 1111 -3.893323835278885E-003 1.00000000E+000 /-DJK 2011 -7.505491057435821E-003 1.00000000E+000 /-DK 40111 -9.677357297864096E-005 1.00000000E+000 /d1 50011 -1.716254116354299E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218144381741832E+004 1.00000000E+000 /A 20022 2.764715156992596E+003 1.00000000E+000 /B 30022 2.242621906821877E+003 1.00000000E+000 /C 222 -4.991801366416932E-004 1.00000000E+000 /-DJ 1122 -3.976282918470435E-003 1.00000000E+000 /-DJK 2022 -1.264522658594325E-002 1.00000000E+000 /-DK 40122 -9.694611839270119E-005 1.00000000E+000 /d1 50022 -2.033694898702671E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.711374323250867E+005 1.00000000E+005 /E_2v7 600001 8.772811186389235E+002 1.00000000E+004 /Gc 600101 -2.171435465610501E-003 1.00000000E+000 /GcJ 601001 -1.822227443435915E-002 1.00000000E+000 /GcK 600012 -4.844941993921518E+002 1.00000000E+003 /Gc 600112 8.770951869035465E-004 1.00000000E+000 /GcJ 601012 1.115455915752387E-002 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.490520755396066E+005 3.00000000E+005 /Fermi 101 -2.581118422955093E-001 1.00000000E+002 /FermiJ 1001 -2.081789359625165E+001 1.00000000E+002 /FermiK 12 -2.042508506710228E+005 1.00000000E+005 /Fermi 112 2.202134223119088E-001 1.00000000E+002 /FermiJ 1012 1.207661297407063E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! More lines, finally stable convergence ! ! RMS ERROR= 0.52912 0.52912 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Thu Nov 01 23:56:31 2007 66 3837 6 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171735946218382E+004 1.00000000E+000 /A 20000 2.776812330636300E+003 1.00000000E+000 /B 30000 2.274829495435377E+003 1.00000000E+000 /C 200 -5.331549322613610E-004 1.00000000E+000 /-DJ 1100 -3.832014129887216E-003 1.00000000E+000 /-DJK 2000 -5.316927111476123E-003 1.00000000E+000 /-DK 40100 -9.512961238990389E-005 1.00000000E+000 /d1 50000 -1.500225593480367E-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 -6.571711921982666E+005 1.00000000E+006 /E_4v9 10011 1.193763695870959E+004 1.00000000E+000 /A 20011 2.770332458701340E+003 1.00000000E+000 /B 30011 2.258382219198361E+003 1.00000000E+000 /C 211 -5.155224985063087E-004 1.00000000E+000 /-DJ 1111 -3.891883484866462E-003 1.00000000E+000 /-DJK 2011 -7.450399496667430E-003 1.00000000E+000 /-DK 40111 -9.680054264842051E-005 1.00000000E+000 /d1 50011 -1.716026180690986E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218142665957470E+004 1.00000000E+000 /A 20022 2.764715231077864E+003 1.00000000E+000 /B 30022 2.242622874686037E+003 1.00000000E+000 /C 222 -4.991907610901310E-004 1.00000000E+000 /-DJ 1122 -3.976715580170090E-003 1.00000000E+000 /-DJK 2022 -1.261388343364796E-002 1.00000000E+000 /-DK 40122 -9.694359577198904E-005 1.00000000E+000 /d1 50022 -2.032706922684640E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.708997901723629E+005 1.00000000E+005 /E_2v7 600001 8.783437255047095E+002 1.00000000E+004 /Gc 600101 -2.212658363039802E-003 1.00000000E+000 /GcJ 601001 -1.894140271480118E-002 1.00000000E+000 /GcK 600012 -4.843603762602234E+002 1.00000000E+003 /Gc 600112 8.675048092292044E-004 1.00000000E+000 /GcJ 601012 1.108254599682265E-002 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.487731225541857E+005 3.00000000E+005 /Fermi 101 -2.509883586420078E-001 1.00000000E+002 /FermiJ 1001 -2.084426198255772E+001 1.00000000E+002 /FermiK 12 -2.041986999498661E+005 1.00000000E+005 /Fermi 112 2.195404234325486E-001 1.00000000E+002 /FermiJ 1012 1.207030798694547E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! ! !------------------------------------------------------------------------------- ! addition of missing FermiJ finally resolves the 0-1 problem ! ! RMS ERROR= 0.52354 0.52354 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Wed Oct 31 15:51:52 2007 66 3284 11 0 0.0000E+000 4.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171803486127613E+004 1.00000000E+000 /A 20000 2.776815872928505E+003 1.00000000E+000 /B 30000 2.274738424432246E+003 1.00000000E+000 /C 200 -5.320864846954065E-004 1.00000000E+000 /-DJ 1100 -3.776880422820797E-003 1.00000000E+000 /-DJK 2000 -6.113228123621205E-003 1.00000000E+000 /-DK 40100 -9.511178280429284E-005 1.00000000E+000 /d1 50000 -1.564926944430750E-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 -6.403499062684515E+005 1.00000000E+006 /E_4v9 10011 1.193715347024294E+004 1.00000000E+000 /A 20011 2.770358891939257E+003 1.00000000E+000 /B 30011 2.258486078193528E+003 1.00000000E+000 /C 211 -5.161758762950384E-004 1.00000000E+000 /-DJ 1111 -3.965792903783930E-003 1.00000000E+000 /-DJK 2011 -6.994521191202929E-003 1.00000000E+000 /-DK 40111 -9.686083476518600E-005 1.00000000E+000 /d1 50011 -1.662240280908102E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218122315660856E+004 1.00000000E+000 /A 20022 2.764688359705420E+003 1.00000000E+000 /B 30022 2.242609981438068E+003 1.00000000E+000 /C 222 -4.995927795958553E-004 1.00000000E+000 /-DJ 1122 -3.961513508785743E-003 1.00000000E+000 /-DJK 2022 -1.214865298269739E-002 1.00000000E+000 /-DK 40122 -9.694121365590606E-005 1.00000000E+000 /d1 50022 -2.023981636638234E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.800832606974181E+005 1.00000000E+005 /E_2v7 600001 7.897732598711145E+002 1.00000000E+004 /Gc 600101 -1.758111692408775E-003 1.00000000E+000 /GcJ 601001 4.514806084634534E-002 1.00000000E+000 /GcK 600012 -4.932964167463122E+002 1.00000000E+003 /Gc 600112 7.213180004404657E-004 1.00000000E+000 /GcJ 601012 2.157190098169226E-002 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.556037569687662E+005 3.00000000E+005 /Fermi 101 -3.190925168315361E-001 1.00000000E+002 /FermiJ 1001 -1.695945835909670E+001 1.00000000E+002 /FermiK 12 -2.046564062813208E+005 1.00000000E+005 /Fermi 112 1.856519177144484E-001 1.00000000E+000 /FermiJ 1012 1.276338693444718E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Alternative fit to the one below with signs of the first Fermi all reversed ! ! fit evidently better than below but inertial defect worse ! ! note that: change of signs of ALL G's has no effect ! ! change of signs of ALL F's also has no effect, but change of ! relative signs was significant ! ! 0: calc -2.9662 fit -2.8914 ! ! RMS ERROR= 0.68952 0.68952 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Wed Oct 31 15:18:52 2007 66 3283 5 0 0.0000E+000 4.0000E+002 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172640163511155E+004 1.00000000E+000 /A 20000 2.777219385258617E+003 1.00000000E+000 /B 30000 2.274661407723363E+003 1.00000000E+000 /C 200 -5.269875788565242E-004 1.00000000E+000 /-DJ 1100 -3.708344448896366E-003 1.00000000E+000 /-DJK 2000 -9.649300139062452E-003 1.00000000E+000 /-DK 40100 -9.374812170660493E-005 1.00000000E+000 /d1 50000 -1.748350218806465E-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 -6.642740115412745E+005 1.00000000E+006 /E_4v9 10011 1.193131801294656E+004 1.00000000E+000 /A 20011 2.770065656209944E+003 1.00000000E+000 /B 30011 2.258545659561117E+003 1.00000000E+000 /C 211 -5.195571105537486E-004 1.00000000E+000 /-DJ 1111 -4.036235862153495E-003 1.00000000E+000 /-DJK 2011 -4.925521482627214E-003 1.00000000E+000 /-DK 40111 -9.790072322037486E-005 1.00000000E+000 /d1 50011 -1.548906391342952E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217872862676024E+004 1.00000000E+000 /A 20022 2.764582176366284E+003 1.00000000E+000 /B 30022 2.242627077498754E+003 1.00000000E+000 /C 222 -5.011813204488758E-004 1.00000000E+000 /-DJ 1122 -3.967951979560017E-003 1.00000000E+000 /-DJK 2022 -1.080188407150925E-002 1.00000000E+000 /-DK 40122 -9.724586495811321E-005 1.00000000E+000 /d1 50022 -1.954506600808751E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.765478484099591E+005 1.00000000E+005 /E_2v7 600001 6.740368269129998E+002 1.00000000E+004 /Gc 600101 -1.936388225181611E-003 1.00000000E+000 /GcJ 601001 1.429021376485312E-001 1.00000000E+000 /GcK 600012 -5.012442249562275E+002 1.00000000E+003 /Gc 600112 5.727473049675226E-004 1.00000000E+000 /GcJ 601012 2.866449996846799E-002 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.416673402306797E+005 3.00000000E+005 /Fermi 101 1.918128182945441E-001 1.00000000E+002 /FermiJ 1001 -1.478091610991237E+001 1.00000000E+002 /FermiK 12 -1.995871250614271E+005 1.00000000E+005 /Fermi 112 -1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 1.422658609700834E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Using three terms per sequence and 4sigma cutoff ! ! 14 lines rejected ! ! RMS ERROR= 0.67973 0.67973 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Wed Oct 31 00:49:36 2007 66 3143 8 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172547564079533E+004 1.00000000E+000 /A 20000 2.776861852729758E+003 1.00000000E+000 /B 30000 2.274633541927216E+003 1.00000000E+000 /C 200 -5.315878904386962E-004 1.00000000E+000 /-DJ 1100 -3.825599918010473E-003 1.00000000E+000 /-DJK 2000 -6.486041526084216E-003 1.00000000E+000 /-DK 40100 -9.505760516336387E-005 1.00000000E+000 /d1 50000 -1.509568592485552E-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 -7.488780944963375E+005 1.00000000E+006 /E_4v9 10011 1.193250291743384E+004 1.00000000E+000 /A 20011 2.770238056248454E+003 1.00000000E+000 /B 30011 2.258452607602353E+003 1.00000000E+000 /C 211 -5.187915555975701E-004 1.00000000E+000 /-DJ 1111 -3.831509843021357E-003 1.00000000E+000 /-DJK 2011 -7.376485123679080E-003 1.00000000E+000 /-DK 40111 -9.705917268780485E-005 1.00000000E+000 /d1 50011 -1.651744157709624E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217845828795656E+004 1.00000000E+000 /A 20022 2.764752173492702E+003 1.00000000E+000 /B 30022 2.242748376268004E+003 1.00000000E+000 /C 222 -4.974589556880705E-004 1.00000000E+000 /-DJ 1122 -4.048375058170989E-003 1.00000000E+000 /-DJK 2022 -1.138379008902964E-002 1.00000000E+000 /-DK 40122 -9.672411006239864E-005 1.00000000E+000 /d1 50022 -2.082949753480996E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.517598847844468E+005 1.00000000E+005 /E_2v7 600001 -1.066384701160152E+003 1.00000000E+004 /Gc 600101 5.148881864244667E-004 1.00000000E+000 /GcJ 601001 1.094856987623059E-001 1.00000000E+000 /GcK 600012 6.163714268349481E+002 1.00000000E+003 /Gc 600112 8.926597946257714E-004 1.00000000E+000 /GcJ 601012 -1.072837864972417E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 2.887531668965780E+005 3.00000000E+005 /Fermi 101 3.724628683149031E-001 1.00000000E+002 /FermiJ 1001 -3.649095005653794E+001 1.00000000E+002 /FermiK 12 1.871131219666503E+005 1.00000000E+005 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 -2.179718994583734E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! With FermiKK on both interactions: better deviation but further drift of ! inertial defects ! ! RMS ERROR= 0.70409 0.70331 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Oct 30 14:34:40 2007 68 3012 8 0 2.7209E-007 1.2000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172684445706799E+004 1.00000000E+000 /A 20000 2.776825945752616E+003 1.00000000E+000 /B 30000 2.274551512103078E+003 1.00000000E+000 /C 200 -5.319479524233698E-004 1.00000000E+000 /-DJ 1100 -3.834332281156054E-003 1.00000000E+000 /-DJK 2000 -3.842858900660203E-003 1.00000000E+000 /-DK 40100 -9.508950822300177E-005 1.00000000E+000 /d1 50000 -1.487526943178195E-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 -7.707305135097223E+005 1.00000000E+006 /E_4v9 10011 1.193135262239413E+004 1.00000000E+000 /A 20011 2.770266797394017E+003 1.00000000E+000 /B 30011 2.258491970085187E+003 1.00000000E+000 /C 211 -5.181511180040279E-004 1.00000000E+000 /-DJ 1111 -3.806793843657755E-003 1.00000000E+000 /-DJK 2011 -7.912418815062225E-003 1.00000000E+000 /-DK 40111 -9.695663428230597E-005 1.00000000E+000 /d1 50011 -1.681442441409351E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217820380109933E+004 1.00000000E+000 /A 20022 2.764757026043258E+003 1.00000000E+000 /B 30022 2.242790962151887E+003 1.00000000E+000 /C 222 -4.978163758482920E-004 1.00000000E+000 /-DJ 1122 -4.057102337322676E-003 1.00000000E+000 /-DJK 2022 -1.323068461713753E-002 1.00000000E+000 /-DK 40122 -9.682104507579241E-005 1.00000000E+000 /d1 50022 -2.075485677910503E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.422630641991363E+005 1.00000000E+005 /E_2v7 600001 -1.102936719406789E+003 1.00000000E+004 /Gc 600101 -1.927699714499691E-004 1.00000000E+000 /GcJ 601001 1.566213273586020E-001 1.00000000E+000 /GcK 600012 6.090589656723365E+002 1.00000000E+003 /Gc 600112 1.110169451728287E-003 1.00000000E+000 /GcJ 601012 -1.109534916262051E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 2.737175471011724E+005 3.00000000E+005 /Fermi 101 4.906656955776437E-001 1.00000000E+002 /FermiJ 1001 -4.135477851765084E+001 1.00000000E+002 /FermiK 2001 3.874982641259182E-003 1.00000000E+002 /FermiKK 12 1.854100313301637E+005 1.00000000E+005 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 -2.196769447406249E+001 1.00000000E+002 /FermiK 2012 2.434030831641875E-003 1.00000000E+002 /FermiKK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! More lines and corrections ! ! none rejected and well convergent ! ! RMS ERROR= 0.75401 0.75401 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Tue Oct 30 23:13:25 2007 66 3055 8 0 0.0000E+000 1.2000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172562237302855E+004 1.00000000E+000 /A 20000 2.776866345826288E+003 1.00000000E+000 /B 30000 2.274628887121213E+003 1.00000000E+000 /C 200 -5.315740353973550E-004 1.00000000E+000 /-DJ 1100 -3.834745396952192E-003 1.00000000E+000 /-DJK 2000 -6.496607500383879E-003 1.00000000E+000 /-DK 40100 -9.504712009170186E-005 1.00000000E+000 /d1 50000 -1.506918911978809E-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 -7.497345292801292E+005 1.00000000E+006 /E_4v9 10011 1.193241006749103E+004 1.00000000E+000 /A 20011 2.770233133140318E+003 1.00000000E+000 /B 30011 2.258454097445091E+003 1.00000000E+000 /C 211 -5.188637810932868E-004 1.00000000E+000 /-DJ 1111 -3.821284341131503E-003 1.00000000E+000 /-DJK 2011 -7.411724060427375E-003 1.00000000E+000 /-DK 40111 -9.716885163377744E-005 1.00000000E+000 /d1 50011 -1.654500226207184E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217840555804648E+004 1.00000000E+000 /A 20022 2.764752480953242E+003 1.00000000E+000 /B 30022 2.242751401143237E+003 1.00000000E+000 /C 222 -4.973504752181648E-004 1.00000000E+000 /-DJ 1122 -4.049876168451497E-003 1.00000000E+000 /-DJK 2022 -1.137119118671596E-002 1.00000000E+000 /-DK 40122 -9.661655672672997E-005 1.00000000E+000 /d1 50022 -2.083557759930003E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.513474579227129E+005 1.00000000E+005 /E_2v7 600001 -1.065640243353410E+003 1.00000000E+004 /Gc 600101 4.688142179969899E-004 1.00000000E+000 /GcJ 601001 1.163001438981556E-001 1.00000000E+000 /GcK 600012 6.160956837330815E+002 1.00000000E+003 /Gc 600112 9.302504804088440E-004 1.00000000E+000 /GcJ 601012 -1.085214378410512E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 2.880470852558181E+005 3.00000000E+005 /Fermi 101 3.849023221526452E-001 1.00000000E+002 /FermiJ 1001 -3.659759905274887E+001 1.00000000E+002 /FermiK 12 1.870225541838324E+005 1.00000000E+005 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 -2.178481090534534E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Forcing the fit ! ! 0: calc -2.9662 fit -2.9276(4) ! ! Eeff0 = 858322 Eeff2=436848 ! ! 3 rejected from fit ! ! RMS ERROR= 0.75789 0.75582 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Mon Oct 29 11:07:14 2007 66 2825 1 0 9.1666E-005 1.2000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172269857391576E+004 1.00000000E-001 /A 20000 2.776754794383895E+003 1.00000000E+000 /B 30000 2.274569184031887E+003 1.00000000E+000 /C 200 -5.321039269737072E-004 1.00000000E+000 /-DJ 1100 -3.793364127342579E-003 1.00000000E+000 /-DJK 2000 -5.926280025141098E-003 1.00000000E+000 /-DK 40100 -9.544328421208829E-005 1.00000000E+000 /d1 50000 -1.504056854039684E-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 -7.260738314811419E+005 1.00000000E+006 /E_4v9 10011 1.193499292452594E+004 1.00000000E+000 /A 20011 2.770356876496680E+003 1.00000000E+000 /B 30011 2.258533452733530E+003 1.00000000E+000 /C 211 -5.179523361685943E-004 1.00000000E+000 /-DJ 1111 -3.874672010703708E-003 1.00000000E+000 /-DJK 2011 -7.684765711410888E-003 1.00000000E+000 /-DK 40111 -9.690645616587185E-005 1.00000000E+000 /d1 50011 -1.666258102458583E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217878512730480E+004 1.00000000E+000 /A 20022 2.764742531644786E+003 1.00000000E+000 /B 30022 2.242731042764720E+003 1.00000000E+000 /C 222 -4.977011532405931E-004 1.00000000E+000 /-DJ 1122 -4.037458803679407E-003 1.00000000E+000 /-DJK 2022 -1.216788912089808E-002 1.00000000E+000 /-DK 40122 -9.656940453718990E-005 1.00000000E+000 /d1 50022 -2.082036938286571E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.623236600920128E+005 1.00000000E+005 /E_2v7 600001 -1.023812461264300E+003 1.00000000E+002 /Gc 600101 -5.521654380190545E-005 1.00000000E+000 /GcJ 601001 8.082510455649766E-002 1.00000000E+000 /GcK 600012 6.231706780793970E+002 1.00000000E+002 /Gc 600112 9.870975296696108E-004 1.00000000E+000 /GcJ 601012 -1.133943684452680E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.025009281100715E+005 3.00000000E+004 /Fermi 101 1.007249587796473E-001 1.00000000E+002 /FermiJ 1001 -3.353276802788418E+001 1.00000000E+002 /FermiK 12 1.884526488539926E+005 1.00000000E+004 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 -2.231817490001349E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! More lines but further drift away ! ! 4 rejected from fit ! RMS ERROR= 0.82479 0.81990 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Mon Oct 29 10:10:34 2007 66 2825 1 0 0.0000E+000 1.2000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172186363765801E+004 1.00000000E-001 /A 20000 2.776708885031474E+003 1.00000000E+000 /B 30000 2.274605726468987E+003 1.00000000E+000 /C 200 -5.326975520482858E-004 1.00000000E+000 /-DJ 1100 -3.821710724805365E-003 1.00000000E+000 /-DJK 2000 -5.623969506965248E-003 1.00000000E+000 /-DK 40100 -9.580138844181521E-005 1.00000000E+000 /d1 50000 -1.464834645232733E-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 -7.248330460220220E+005 5.00000000E+004 /E_4v9 10011 1.193563663830074E+004 1.00000000E+000 /A 20011 2.770398228232290E+003 1.00000000E+000 /B 30011 2.258497347094343E+003 1.00000000E+000 /C 211 -5.176002765993332E-004 1.00000000E+000 /-DJ 1111 -3.859799494498404E-003 1.00000000E+000 /-DJK 2011 -6.473414558127529E-003 1.00000000E+000 /-DK 40111 -9.653617952937441E-005 1.00000000E+000 /d1 50011 -1.675872269045168E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217900898510935E+004 1.00000000E+000 /A 20022 2.764745554949400E+003 1.00000000E+000 /B 30022 2.242730568831252E+003 1.00000000E+000 /C 222 -4.973383999324220E-004 1.00000000E+000 /-DJ 1122 -4.020717062260188E-003 1.00000000E+000 /-DJK 2022 -1.438919917023995E-002 1.00000000E+000 /-DK 40122 -9.656062780936133E-005 1.00000000E+000 /d1 50022 -2.118092045919360E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.636470454977785E+005 5.00000000E+004 /E_2v7 600001 -1.047997372469348E+003 1.00000000E+002 /Gc 600101 1.000000000000000E-025 1.00000000E-037 /GcJ 601001 1.046839548071044E-001 1.00000000E+000 /GcK 600012 6.283633476312748E+002 1.00000000E+002 /Gc 600112 1.162335320959888E-003 1.00000000E+000 /GcJ 601012 -1.297017741985948E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.035373380215289E+005 3.00000000E+004 /Fermi 101 3.879291306537244E-002 1.00000000E+002 /FermiJ 1001 -3.408690697346612E+001 1.00000000E+002 /FermiK 12 1.883447516803351E+005 2.00000000E+004 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 -2.268641731097787E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! ! RMS ERROR= 0.78562 0.78562 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Mon Oct 29 08:59:17 2007 66 2773 11 0 0.0000E+000 1.2000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172496627719995E+004 1.00000000E+000 /A 20000 2.776817751781187E+003 1.00000000E+000 /B 30000 2.274578563450994E+003 1.00000000E+000 /C 200 -5.318137524868066E-004 1.00000000E+000 /-DJ 1100 -3.818583040453318E-003 1.00000000E+000 /-DJK 2000 -6.224473868485526E-003 1.00000000E+000 /-DK 40100 -9.525414375202341E-005 1.00000000E+000 /d1 50000 -1.502269999962623E-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 -7.455924777739538E+005 5.00000000E+004 /E_4v9 10011 1.193316234779268E+004 1.00000000E+000 /A 20011 2.770286043161218E+003 1.00000000E+000 /B 30011 2.258500515870721E+003 1.00000000E+000 /C 211 -5.183599036001886E-004 1.00000000E+000 /-DJ 1111 -3.835358591959643E-003 1.00000000E+000 /-DJK 2011 -7.984222284961215E-003 1.00000000E+000 /-DK 40111 -9.701447207092408E-005 1.00000000E+000 /d1 50011 -1.684983886040566E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217835941599690E+004 1.00000000E+000 /A 20022 2.764749822208279E+003 1.00000000E+000 /B 30022 2.242754798128970E+003 1.00000000E+000 /C 222 -4.976188295349388E-004 1.00000000E+000 /-DJ 1122 -4.051656356174823E-003 1.00000000E+000 /-DJK 2022 -1.179430888473314E-002 1.00000000E+000 /-DK 40122 -9.665243882909425E-005 1.00000000E+000 /d1 50022 -2.065742576595476E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.533563357691891E+005 5.00000000E+004 /E_2v7 600001 -1.054839800334673E+003 1.00000000E+002 /Gc 600101 1.000000000000000E-025 1.00000000E-037 /GcJ 601001 1.123550903944575E-001 1.00000000E+000 /GcK 600012 6.158698684877356E+002 1.00000000E+002 /Gc 600112 9.903595558181540E-004 1.00000000E+000 /GcJ 601012 -1.076445072101291E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 2.905548658367344E+005 3.00000000E+004 /Fermi 101 2.972551122701748E-001 1.00000000E+002 /FermiJ 1001 -3.619701804718460E+001 1.00000000E+002 /FermiK 12 1.872005405643654E+005 2.00000000E+004 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 -2.181820286468850E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Simplification by dropping GJ01 and FermiJ12 - better convergence but ! nopticable small drift away from inertial defects for 0 and 1 ! ! 0: calc -2.9662 fit -2.9206(15) ! 1: calc -0.9491 fit -1.0088(14) ! 2: calc 1.0681 fit 1.0475(4) ! ! RMS ERROR= 0.74385 0.74385 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Mon Oct 29 08:41:47 2007 66 2753 11 0 0.0000E+000 1.2000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172433784643581E+004 1.00000000E+000 /A 20000 2.776798437140131E+003 1.00000000E+000 /B 30000 2.274585604141545E+003 1.00000000E+000 /C 200 -5.319068781090740E-004 1.00000000E+000 /-DJ 1100 -3.814210700111855E-003 1.00000000E+000 /-DJK 2000 -6.163232251609745E-003 1.00000000E+000 /-DK 40100 -9.538924522352510E-005 1.00000000E+000 /d1 50000 -1.497533194663603E-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 -7.397313314733802E+005 5.00000000E+004 /E_4v9 10011 1.193363152726961E+004 1.00000000E+000 /A 20011 2.770306420892975E+003 1.00000000E+000 /B 30011 2.258500184393048E+003 1.00000000E+000 /C 211 -5.182591336200366E-004 1.00000000E+000 /-DJ 1111 -3.844609624877619E-003 1.00000000E+000 /-DJK 2011 -7.378892519848320E-003 1.00000000E+000 /-DK 40111 -9.691126298725697E-005 1.00000000E+000 /d1 50011 -1.689439033372271E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217845325121863E+004 1.00000000E+000 /A 20022 2.764748298014667E+003 1.00000000E+000 /B 30022 2.242748404042001E+003 1.00000000E+000 /C 222 -4.977217305103266E-004 1.00000000E+000 /-DJ 1122 -4.046783542008678E-003 1.00000000E+000 /-DJK 2022 -1.152380310080773E-002 1.00000000E+000 /-DK 40122 -9.662885103343666E-005 1.00000000E+000 /d1 50022 -2.061969734910906E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.560997412608980E+005 5.00000000E+004 /E_2v7 600001 -1.049395908560908E+003 1.00000000E+002 /Gc 600101 1.000000000000000E-025 1.00000000E-037 /GcJ 601001 1.053288962896141E-001 1.00000000E+000 /GcK 600012 6.186343895050510E+002 1.00000000E+002 /Gc 600112 1.016916064971064E-003 1.00000000E+000 /GcJ 601012 -1.106659952056730E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 2.942061763026600E+005 3.00000000E+004 /Fermi 101 2.351461269893175E-001 1.00000000E+002 /FermiJ 1001 -3.532803075520496E+001 1.00000000E+002 /FermiK 12 1.875498553879444E+005 2.00000000E+004 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 -2.196932971954943E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Lines added 29.10.2007 ! ! 4 lines excluded ! RMS ERROR= 0.74375 0.74375 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Mon Oct 29 08:32:24 2007 66 2753 1 0 0.0000E+000 1.2000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172396658713180E+004 1.00000000E+000 /A 20000 2.776778569773504E+003 1.00000000E+000 /B 30000 2.274577619573203E+003 1.00000000E+000 /C 200 -5.319552933113032E-004 1.00000000E+000 /-DJ 1100 -3.809948092821197E-003 1.00000000E+000 /-DJK 2000 -6.087793033351677E-003 1.00000000E+000 /-DK 40100 -9.549478641852121E-005 1.00000000E+000 /d1 50000 -1.494497686694465E-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 -7.372448016423342E+005 5.00000000E+004 /E_4v9 10011 1.193391826536550E+004 1.00000000E+000 /A 20011 2.770324289681188E+003 1.00000000E+000 /B 30011 2.258510084927407E+003 1.00000000E+000 /C 211 -5.182253149517489E-004 1.00000000E+000 /-DJ 1111 -3.850329680368847E-003 1.00000000E+000 /-DJK 2011 -7.434206922007455E-003 1.00000000E+000 /-DK 40111 -9.682504731690862E-005 1.00000000E+000 /d1 50011 -1.689875530328131E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217853834343061E+004 1.00000000E+000 /A 20022 2.764750343943230E+003 1.00000000E+000 /B 30022 2.242746496707240E+003 1.00000000E+000 /C 222 -4.977054074808241E-004 1.00000000E+000 /-DJ 1122 -4.045267506935410E-003 1.00000000E+000 /-DJK 2022 -1.156640861183724E-002 1.00000000E+000 /-DK 40122 -9.660871222515073E-005 1.00000000E+000 /d1 50022 -2.064698689210344E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.571627148824534E+005 5.00000000E+004 /E_2v7 600001 -1.047208965307251E+003 1.00000000E+002 /Gc 600101 -1.248723522929881E-004 1.00000000E+000 /GcJ 601001 1.036148377442868E-001 1.00000000E+000 /GcK 600012 6.195943716493209E+002 1.00000000E+002 /Gc 600112 1.029357929000179E-003 1.00000000E+000 /GcJ 601012 -1.114433156235355E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 2.957834056929468E+005 3.00000000E+004 /Fermi 101 1.949975866290444E-001 1.00000000E+002 /FermiJ 1001 -3.506572395881364E+001 1.00000000E+002 /FermiK 12 1.877504227781525E+005 2.00000000E+004 /Fermi 112 -4.121264272608123E-003 1.00000000E+002 /FermiJ 1012 -2.201503571978356E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! On adding more lines and some cleaning up ! ! 6 lines excluded ! RMS ERROR= 0.71810 0.71805 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 23:24:36 2007 66 2692 11 0 0.0000E+000 1.2000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172293863296857E+004 1.00000000E+000 /A 20000 2.776742578237981E+003 1.00000000E+000 /B 30000 2.274544902524476E+003 1.00000000E+000 /C 200 -5.321247728675370E-004 1.00000000E+000 /-DJ 1100 -3.774876284462432E-003 1.00000000E+000 /-DJK 2000 -6.246606616973826E-003 1.00000000E+000 /-DK 40100 -9.542234888857521E-005 1.00000000E+000 /d1 50000 -1.523538646124311E-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 -7.244820488969625E+005 5.00000000E+004 /E_4v9 10011 1.193445031057105E+004 1.00000000E+000 /A 20011 2.770354865064288E+003 1.00000000E+000 /B 30011 2.258548871072075E+003 1.00000000E+000 /C 211 -5.183577201722791E-004 1.00000000E+000 /-DJ 1111 -3.895247206183340E-003 1.00000000E+000 /-DJK 2011 -6.936175663146012E-003 1.00000000E+000 /-DK 40111 -9.676567974686042E-005 1.00000000E+000 /d1 50011 -1.635879466638854E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217902948077469E+004 1.00000000E+000 /A 20022 2.764756760453723E+003 1.00000000E+000 /B 30022 2.242740710863104E+003 1.00000000E+000 /C 222 -4.972822656237567E-004 1.00000000E+000 /-DJ 1122 -4.036238934737610E-003 1.00000000E+000 /-DJK 2022 -1.247891912052437E-002 1.00000000E+000 /-DK 40122 -9.673197286864337E-005 1.00000000E+000 /d1 50022 -2.098868718481404E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.627817942523330E+005 5.00000000E+004 /E_2v7 600001 -1.014901728445552E+003 1.00000000E+002 /Gc 600101 -1.217572858412472E-004 1.00000000E+000 /GcJ 601001 7.163001581923818E-002 1.00000000E+000 /GcK 600012 6.210053949525059E+002 1.00000000E+002 /Gc 600112 1.056352568371965E-003 1.00000000E+000 /GcJ 601012 -1.123122654326774E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.039952982445923E+005 3.00000000E+004 /Fermi 101 7.156038234953631E-002 1.00000000E+002 /FermiJ 1001 -3.270169702262241E+001 1.00000000E+002 /FermiK 12 1.888283489236009E+005 2.00000000E+004 /Fermi 112 -1.700351661256795E-002 1.00000000E+002 /FermiJ 1012 -2.222391574354604E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! As below, perturbing Ka11 v2 and Ka13 v1 added to fit ! Convergence still not possible and inertial defects for v0 and v1 still a bit ! ! 4 excluded ! RMS ERROR= 0.83704 0.8281 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 22:02:17 2007 66 2623 11 0 0.0000E+000 1.2000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172016513456841E+004 1.00000000E+000 /A 20000 2.776606945927858E+003 1.00000000E+000 /B 30000 2.274524126675427E+003 1.00000000E+000 /C 200 -5.330940534048402E-004 1.00000000E+000 /-DJ 1100 -3.745975656734287E-003 1.00000000E+000 /-DJK 2000 -5.668880306989080E-003 1.00000000E+000 /-DK 40100 -9.570553936127716E-005 1.00000000E+000 /d1 50000 -1.508702428317729E-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 -7.002648654221878E+005 5.00000000E+004 /E_4v9 10011 1.193629705410774E+004 1.00000000E+000 /A 20011 2.770477082256493E+003 1.00000000E+000 /B 30011 2.258596338739981E+003 1.00000000E+000 /C 211 -5.179008936007874E-004 1.00000000E+000 /-DJ 1111 -3.946685598862962E-003 1.00000000E+000 /-DJK 2011 -6.500081110631258E-003 1.00000000E+000 /-DK 40111 -9.662707911264186E-005 1.00000000E+000 /d1 50011 -1.612128042492283E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217993561941717E+004 1.00000000E+000 /A 20022 2.764770956592638E+003 1.00000000E+000 /B 30022 2.242714532479813E+003 1.00000000E+000 /C 222 -4.968742090920136E-004 1.00000000E+000 /-DJ 1122 -4.014985045278429E-003 1.00000000E+000 /-DJK 2022 -1.308568372846179E-002 1.00000000E+000 /-DK 40122 -9.658796053619137E-005 1.00000000E+000 /d1 50022 -2.133492983114449E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.729779129648539E+005 5.00000000E+004 /E_2v7 600001 -9.903176008412178E+002 1.00000000E+002 /Gc 600101 -1.812215285086328E-004 1.00000000E+000 /GcJ 601001 4.796225138668857E-002 1.00000000E+000 /GcK 600012 6.312001719360711E+002 1.00000000E+002 /Gc 600112 1.060337163812531E-003 1.00000000E+000 /GcJ 601012 -1.229080908078200E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.176806945759320E+005 3.00000000E+004 /Fermi 101 -2.075519183392113E-001 1.00000000E+002 /FermiJ 1001 -2.957217334748860E+001 1.00000000E+002 /FermiK 12 1.907619866085554E+005 2.00000000E+004 /Fermi 112 -4.688453947593203E-002 1.00000000E+002 /FermiJ 1012 -2.270659769472233E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! As below, using 10sigma exclusion and 990 exclusions dropped ! ! 4 lines rejected ! RMS ERROR= 0.79515 0.79378 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 21:07:21 2007 66 2623 1 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172110335160171E+004 1.00000000E+000 /A 20000 2.776655679660505E+003 1.00000000E+000 /B 30000 2.274511466401633E+003 1.00000000E+000 /C 200 -5.326290630096139E-004 1.00000000E+000 /-DJ 1100 -3.743647484485121E-003 1.00000000E+000 /-DJK 2000 -6.122491466274777E-003 1.00000000E+000 /-DK 40100 -9.553760935043517E-005 1.00000000E+000 /d1 50000 -1.529815480795262E-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 -7.053086316407048E+005 5.00000000E+004 /E_4v9 10011 1.193551034429137E+004 1.00000000E+000 /A 20011 2.770439123499464E+003 1.00000000E+000 /B 30011 2.258588579581439E+003 1.00000000E+000 /C 211 -5.181278425944886E-004 1.00000000E+000 /-DJ 1111 -3.956920066912037E-003 1.00000000E+000 /-DJK 2011 -5.448323860026941E-003 1.00000000E+000 /-DK 40111 -9.678426244060941E-005 1.00000000E+000 /d1 50011 -1.597612099997785E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217977480525889E+004 1.00000000E+000 /A 20022 2.764760270444333E+003 1.00000000E+000 /B 30022 2.242734906615617E+003 1.00000000E+000 /C 222 -4.971764339990644E-004 1.00000000E+000 /-DJ 1122 -4.005143052910772E-003 1.00000000E+000 /-DJK 2022 -1.332328728253865E-002 1.00000000E+000 /-DK 40122 -9.659882813512878E-005 1.00000000E+000 /d1 50022 -2.122655286983468E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.716049366831771E+005 5.00000000E+004 /E_2v7 600001 -9.825840648804009E+002 1.00000000E+002 /Gc 600101 -1.989977347344665E-004 1.00000000E+000 /GcJ 601001 4.331646863534876E-002 1.00000000E+000 /GcK 600012 6.280610365811760E+002 1.00000000E+002 /Gc 600112 1.288820059136983E-003 1.00000000E+000 /GcJ 601012 -1.266705795339751E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.146753703177897E+005 3.00000000E+004 /Fermi 101 -1.282206013031189E-001 1.00000000E+002 /FermiJ 1001 -2.990961153357589E+001 1.00000000E+002 /FermiK 12 1.899122988491083E+005 2.00000000E+004 /Fermi 112 -2.509971625071229E-002 1.00000000E+002 /FermiJ 1012 -2.303790328704130E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! As below + all quartics (poor convergence) ! ! RMS ERROR= 1.07692 1.07591 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 20:52:36 2007 66 2623 1 0 0.0000E+000 5.0000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172146965001743E+004 1.00000000E+000 /A 20000 2.776639671491319E+003 1.00000000E+000 /B 30000 2.274513800806617E+003 1.00000000E+000 /C 200 -5.328714694369834E-004 1.00000000E+000 /-DJ 1100 -3.719771708324503E-003 1.00000000E+000 /-DJK 2000 -5.935901983272165E-003 1.00000000E+000 /-DK 40100 -9.557856384850677E-005 1.00000000E+000 /d1 50000 -1.527172800058193E-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 -6.998865477429727E+005 5.00000000E+004 /E_4v9 10011 1.193551335331025E+004 1.00000000E+000 /A 20011 2.770468747752946E+003 1.00000000E+000 /B 30011 2.258594569662043E+003 1.00000000E+000 /C 211 -5.171399983653448E-004 1.00000000E+000 /-DJ 1111 -3.981398546865697E-003 1.00000000E+000 /-DJK 2011 -6.819622057834133E-003 1.00000000E+000 /-DK 40111 -9.672071435548860E-005 1.00000000E+000 /d1 50011 -1.630195122679731E-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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217949367085933E+004 1.00000000E+000 /A 20022 2.764748690802227E+003 1.00000000E+000 /B 30022 2.242725546234558E+003 1.00000000E+000 /C 222 -4.977158881037712E-004 1.00000000E+000 /-DJ 1122 -4.006759740413205E-003 1.00000000E+000 /-DJK 2022 -1.383398903257017E-002 1.00000000E+000 /-DK 40122 -9.672643501701272E-005 1.00000000E+000 /d1 50022 -2.109738159040380E-005 1.00000000E+000 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.737328392447953E+005 5.00000000E+004 /E_2v7 600001 -9.746885527276301E+002 1.00000000E+002 /Gc 600101 -1.041508309541779E-004 1.00000000E+000 /GcJ 601001 3.073452187544792E-002 1.00000000E+000 /GcK 600012 6.283428883648314E+002 1.00000000E+002 /Gc 600112 1.254499472249443E-003 1.00000000E+000 /GcJ 601012 -1.230402778548983E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.170660316439865E+005 3.00000000E+004 /Fermi 101 -1.680358841996756E-001 1.00000000E+002 /FermiJ 1001 -2.823505024019037E+001 1.00000000E+002 /FermiK 12 1.902382646661206E+005 2.00000000E+004 /Fermi 112 -1.697115370503130E-002 1.00000000E+002 /FermiJ 1012 -2.275334307803978E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! With all interaction terms in action (converged) ! two more unstable lines excluded + one line that constrained the fit ! ! RMS ERROR= 1.30990 1.30989 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 20:31:19 2007 66 2623 11 0 0.0000E+000 5.0000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.172192507080132E+004 1.00000000E+000 /A 20000 2.776819892484669E+003 1.00000000E+000 /B 30000 2.274752826002856E+003 1.00000000E+000 /C 200 -5.329000000000001E-004 1.00000000E-030 /-DJ 1100 -3.830000000000001E-003 1.00000000E-030 /-DJK 2000 -5.150000000000001E-003 1.00000000E-030 /-DK 40100 -9.560000000000001E-005 1.00000000E-030 /d1 50000 -1.477000000000000E-005 1.00000000E-030 /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 -7.106181337416299E+005 5.00000000E+004 /E_4v9 10011 1.193569427089762E+004 1.00000000E+000 /A 20011 2.770323843550788E+003 1.00000000E+000 /B 30011 2.258364449295462E+003 1.00000000E+000 /C 211 -5.153500000000000E-004 1.00000000E-030 /-DJ 1111 -3.882250000000000E-003 1.00000000E-030 /-DJK 2011 -8.059300000000000E-003 1.00000000E-030 /-DK 40111 -9.650000000000004E-005 1.00000000E-030 /d1 50011 -1.737000000000000E-005 1.00000000E-030 /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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217892684091159E+004 1.00000000E+000 /A 20022 2.764707889940165E+003 1.00000000E+000 /B 30022 2.242714871234799E+003 1.00000000E+000 /C 222 -4.992070000000001E-004 1.00000000E-030 /-DJ 1122 -3.990300000000000E-003 1.00000000E-030 /-DJK 2022 -1.189200000000000E-002 1.00000000E-030 /-DK 40122 -9.670000000000001E-005 1.00000000E-030 /d1 50022 -2.005700000000000E-005 1.00000000E-030 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.695472846462500E+005 5.00000000E+004 /E_2v7 600001 -1.023108603093350E+003 1.00000000E+002 /Gc 600101 1.549625709135771E-003 1.00000000E+000 /GcJ 601001 6.884016605131998E-002 1.00000000E+000 /GcK 600012 6.260981665150431E+002 1.00000000E+002 /Gc 600112 1.347913772315300E-003 1.00000000E+000 /GcJ 601012 -1.193694912018521E-001 1.00000000E+000 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.108441316242224E+005 3.00000000E+004 /Fermi 101 8.927993416953123E-002 1.00000000E+002 /FermiJ 1001 -3.049606384050092E+001 1.00000000E+002 /FermiK 12 1.891325780274799E+005 2.00000000E+004 /Fermi 112 3.672204076172637E-002 1.00000000E+002 /FermiJ 1012 -2.266228604235139E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! With all six Fermi terms (but difficult to converge completely) ! ! RMS ERROR= 4.42334 4.42235 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 20:23:08 2007 66 2623 11 0 3.9513E-002 5.0000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171031272055301E+004 1.00000000E+000 /A 20000 2.776482068494693E+003 1.00000000E+000 /B 30000 2.274422272819159E+003 1.00000000E+000 /C 200 -5.329000000000001E-004 1.00000000E-030 /-DJ 1100 -3.830000000000001E-003 1.00000000E-030 /-DJK 2000 -5.150000000000001E-003 1.00000000E-030 /-DK 40100 -9.560000000000001E-005 1.00000000E-030 /d1 50000 -1.477000000000000E-005 1.00000000E-030 /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 -6.337791826760464E+005 5.00000000E+004 /E_4v9 10011 1.194441009037918E+004 1.00000000E+000 /A 20011 2.770648875431818E+003 1.00000000E+000 /B 30011 2.258798591016242E+003 1.00000000E+000 /C 211 -5.153500000000000E-004 1.00000000E-030 /-DJ 1111 -3.882250000000000E-003 1.00000000E-030 /-DJK 2011 -8.059300000000000E-003 1.00000000E-030 /-DK 40111 -9.650000000000004E-005 1.00000000E-030 /d1 50011 -1.737000000000000E-005 1.00000000E-030 /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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218169048082465E+004 1.00000000E+000 /A 20022 2.764726022356287E+003 1.00000000E+000 /B 30022 2.242618764743651E+003 1.00000000E+000 /C 222 -4.992070000000001E-004 1.00000000E-030 /-DJ 1122 -3.990300000000000E-003 1.00000000E-030 /-DJK 2022 -1.189200000000000E-002 1.00000000E-030 /-DK 40122 -9.670000000000001E-005 1.00000000E-030 /d1 50022 -2.005700000000000E-005 1.00000000E-030 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.901091179856533E+005 5.00000000E+004 /E_2v7 600001 -7.866270231181212E+002 1.00000000E+002 /Gc 600101 -1.830000000000000E-003 1.00000000E-030 /GcJ 601001 -1.940000000000000E-002 1.00000000E-030 /GcK 600012 5.730304837424333E+002 1.00000000E+002 /Gc 600112 -6.434000000000000E-004 1.00000000E-030 /GcJ 601012 -4.261000000000000E-003 1.00000000E-030 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.540541566500199E+005 3.00000000E+004 /Fermi 101 -6.123022030911856E-001 1.00000000E+002 /FermiJ 1001 -2.315762470181350E+001 1.00000000E+002 /FermiK 12 1.998091458725274E+005 2.00000000E+004 /Fermi 112 -1.527717094529983E-001 1.00000000E+002 /FermiJ 1012 -1.844538263212469E+001 1.00000000E+002 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! First converged fit (but seven lines became unstable and were excluded) ! ! RMS ERROR= 9.77123 9.77123 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 20:08:14 2007 66 2623 11 0 0.0000E+000 5.0000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171563022838420E+004 1.00000000E+000 /A 20000 2.776686596909687E+003 1.00000000E+000 /B 30000 2.274482059143575E+003 1.00000000E+000 /C 200 -5.329000000000001E-004 1.00000000E-030 /-DJ 1100 -3.830000000000001E-003 1.00000000E-030 /-DJK 2000 -5.150000000000001E-003 1.00000000E-030 /-DK 40100 -9.560000000000001E-005 1.00000000E-030 /d1 50000 -1.477000000000000E-005 1.00000000E-030 /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 -6.469175525170752E+005 5.00000000E+004 /E_4v9 10011 1.194957042774721E+004 1.00000000E+000 /A 20011 2.770548237630226E+003 1.00000000E+000 /B 30011 2.258727446679050E+003 1.00000000E+000 /C 211 -5.153500000000000E-004 1.00000000E-030 /-DJ 1111 -3.882250000000000E-003 1.00000000E-030 /-DJK 2011 -8.059300000000000E-003 1.00000000E-030 /-DK 40111 -9.650000000000004E-005 1.00000000E-030 /d1 50011 -1.737000000000000E-005 1.00000000E-030 /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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217058977260546E+004 1.00000000E+000 /A 20022 2.764612656453604E+003 1.00000000E+000 /B 30022 2.242652195295593E+003 1.00000000E+000 /C 222 -4.992070000000001E-004 1.00000000E-030 /-DJ 1122 -3.990300000000000E-003 1.00000000E-030 /-DJK 2022 -1.189200000000000E-002 1.00000000E-030 /-DK 40122 -9.670000000000001E-005 1.00000000E-030 /d1 50022 -2.005700000000000E-005 1.00000000E-030 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.806153461849560E+005 5.00000000E+004 /E_2v7 600001 -7.678041698114928E+002 1.00000000E+002 /Gc 600101 -1.830000000000000E-003 1.00000000E-030 /GcJ 601001 -1.940000000000000E-002 1.00000000E-030 /GcK 600012 5.154627650969384E+002 1.00000000E+002 /Gc 600112 -6.434000000000000E-004 1.00000000E-030 /GcJ 601012 -4.261000000000000E-003 1.00000000E-030 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.488402361628323E+005 3.00000000E+004 /Fermi 101 -3.770000000000001E-001 1.00000000E-037 /FermiJ 1001 -1.999000000000000E+001 1.00000000E-037 /FermiK 12 1.993890923535208E+005 2.00000000E+004 /Fermi 112 -1.138000000000000E-001 1.00000000E-037 /FermiJ 1012 -8.068400000000002E+000 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! An even better early fit ! ! RMS ERROR= 10.34019 10.34018 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 19:38:21 2007 66 2623 11 0 0.0000E+000 1.0000E+004 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171538470998713E+004 1.00000000E+000 /A 20000 2.776698659315005E+003 1.00000000E+000 /B 30000 2.274506883795113E+003 1.00000000E+000 /C 200 -5.329000000000001E-004 1.00000000E-030 /-DJ 1100 -3.830000000000001E-003 1.00000000E-030 /-DJK 2000 -5.150000000000001E-003 1.00000000E-030 /-DK 40100 -9.560000000000001E-005 1.00000000E-030 /d1 50000 -1.477000000000000E-005 1.00000000E-030 /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 -6.528050306585199E+005 5.00000000E+004 /E_4v9 10011 1.194976273191027E+004 1.00000000E+000 /A 20011 2.770532927476196E+003 1.00000000E+000 /B 30011 2.258690641268971E+003 1.00000000E+000 /C 211 -5.153500000000000E-004 1.00000000E-030 /-DJ 1111 -3.882250000000000E-003 1.00000000E-030 /-DJK 2011 -8.059300000000000E-003 1.00000000E-030 /-DK 40111 -9.650000000000004E-005 1.00000000E-030 /d1 50011 -1.737000000000000E-005 1.00000000E-030 /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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217060917709691E+004 1.00000000E+000 /A 20022 2.764618397694683E+003 1.00000000E+000 /B 30022 2.242662793379001E+003 1.00000000E+000 /C 222 -4.992070000000001E-004 1.00000000E-030 /-DJ 1122 -3.990300000000000E-003 1.00000000E-030 /-DJK 2022 -1.189200000000000E-002 1.00000000E-030 /-DK 40122 -9.670000000000001E-005 1.00000000E-030 /d1 50022 -2.005700000000000E-005 1.00000000E-030 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.842757198735722E+005 5.00000000E+004 /E_2v7 600001 -7.739582143406695E+002 1.00000000E+002 /Gc 600101 -1.830000000000000E-003 1.00000000E-030 /GcJ 601001 -1.940000000000000E-002 1.00000000E-030 /GcK 600012 5.161480955502501E+002 1.00000000E+002 /Gc 600112 -6.434000000000000E-004 1.00000000E-030 /GcJ 601012 -4.261000000000000E-003 1.00000000E-030 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.547252624325001E+005 3.00000000E+004 /Fermi 101 -3.770000000000001E-001 1.00000000E-037 /FermiJ 1001 -1.999000000000000E+001 1.00000000E-037 /FermiK 12 1.994459915394250E+005 2.00000000E+004 /Fermi 112 -1.138000000000000E-001 1.00000000E-037 /FermiJ 1012 -8.068400000000002E+000 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Better early fit ! ! RMS ERROR= 13.90172 13.89340 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 19:25:51 2007 66 2623 11 0 0.0000E+000 1.0000E+003 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171478312420243E+004 1.00000000E+000 /A 20000 2.776759798233011E+003 1.00000000E+000 /B 30000 2.274338261005826E+003 1.00000000E+000 /C 200 -5.329000000000001E-004 1.00000000E-030 /-DJ 1100 -3.830000000000001E-003 1.00000000E-030 /-DJK 2000 -5.150000000000001E-003 1.00000000E-030 /-DK 40100 -9.560000000000001E-005 1.00000000E-030 /d1 50000 -1.477000000000000E-005 1.00000000E-030 /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 -6.502638634646569E+005 5.00000000E+004 /E_4v9 10011 1.195067546865525E+004 1.00000000E+000 /A 20011 2.770467113383746E+003 1.00000000E+000 /B 30011 2.258791050910645E+003 1.00000000E+000 /C 211 -5.153500000000000E-004 1.00000000E-030 /-DJ 1111 -3.882250000000000E-003 1.00000000E-030 /-DJK 2011 -8.059300000000000E-003 1.00000000E-030 /-DK 40111 -9.650000000000004E-005 1.00000000E-030 /d1 50011 -1.737000000000000E-005 1.00000000E-030 /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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.217049543272894E+004 1.00000000E+000 /A 20022 2.764633349598260E+003 1.00000000E+000 /B 30022 2.242720328835995E+003 1.00000000E+000 /C 222 -4.992070000000001E-004 1.00000000E-030 /-DJ 1122 -3.990300000000000E-003 1.00000000E-030 /-DJK 2022 -1.189200000000000E-002 1.00000000E-030 /-DK 40122 -9.670000000000001E-005 1.00000000E-030 /d1 50022 -2.005700000000000E-005 1.00000000E-030 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.907633663046762E+005 5.00000000E+004 /E_2v7 600001 -6.712632744254357E+002 1.00000000E+002 /Gc 600101 -1.830000000000000E-003 1.00000000E-030 /GcJ 601001 -1.940000000000000E-002 1.00000000E-030 /GcK 600012 5.032831556616010E+002 1.00000000E+002 /Gc 600112 -6.434000000000000E-004 1.00000000E-030 /GcJ 601012 -4.261000000000000E-003 1.00000000E-030 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.626509485875076E+005 3.00000000E+004 /Fermi 101 -3.770000000000001E-001 1.00000000E-037 /FermiJ 1001 -1.999000000000000E+001 1.00000000E-037 /FermiK 12 1.999101476067536E+005 2.00000000E+004 /Fermi 112 -1.138000000000000E-001 1.00000000E-037 /FermiJ 1012 -8.068400000000002E+000 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Early fit ! ! RMS ERROR= 38.69652 38.56801 ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 18:56:27 2007 66 2623 1 0 1.5190E-003 1.0000E+003 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171116392218206E+004 1.00000000E+000 /A 20000 2.776615818322605E+003 1.00000000E+000 /B 30000 2.274550043942201E+003 1.00000000E+000 /C 200 -5.329000000000001E-004 1.00000000E-030 /-DJ 1100 -3.830000000000001E-003 1.00000000E-030 /-DJK 2000 -5.150000000000001E-003 1.00000000E-030 /-DK 40100 -9.560000000000001E-005 1.00000000E-030 /d1 50000 -1.477000000000000E-005 1.00000000E-030 /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 -6.768181770236401E+005 5.00000000E+004 /E_4v9 10011 1.196950739367422E+004 1.00000000E+000 /A 20011 2.770909846042677E+003 1.00000000E+000 /B 30011 2.257842577542701E+003 1.00000000E+000 /C 211 -5.153500000000000E-004 1.00000000E-030 /-DJ 1111 -3.882250000000000E-003 1.00000000E-030 /-DJK 2011 -8.059300000000000E-003 1.00000000E-030 /-DK 40111 -9.650000000000004E-005 1.00000000E-030 /d1 50011 -1.737000000000000E-005 1.00000000E-030 /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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.215799789567251E+004 1.00000000E+000 /A 20022 2.764353214143968E+003 1.00000000E+000 /B 30022 2.243396438385988E+003 1.00000000E+000 /C 222 -4.992070000000001E-004 1.00000000E-030 /-DJ 1122 -3.990300000000000E-003 1.00000000E-030 /-DJK 2022 -1.189200000000000E-002 1.00000000E-030 /-DK 40122 -9.670000000000001E-005 1.00000000E-030 /d1 50022 -2.005700000000000E-005 1.00000000E-030 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 3.849932461281252E+005 5.00000000E+004 /E_2v7 600001 -7.311988448844904E+002 1.00000000E+002 /Gc 600101 -1.830000000000000E-003 1.00000000E-030 /GcJ 601001 -1.940000000000000E-002 1.00000000E-030 /GcK 600012 3.232760938197233E+002 1.00000000E+002 /Gc 600112 -6.434000000000000E-004 1.00000000E-030 /GcJ 601012 -4.261000000000000E-003 1.00000000E-030 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.754074594821213E+005 3.00000000E+004 /Fermi 101 -3.770000000000001E-001 1.00000000E-037 /FermiJ 1001 -1.999000000000000E+001 1.00000000E-037 /FermiK 12 1.942266990537741E+005 2.00000000E+004 /Fermi 112 -1.138000000000000E-001 1.00000000E-037 /FermiJ 1012 -8.068400000000002E+000 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! As below but several key constants allowed to move ! ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 17:27:21 2007 66 2623 11 0 0.0000E+000 1.0000E+003 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171407400000000E+004 1.00000000E-000 /A 20000 2.776673500000000E+003 1.00000000E-000 /B 30000 2.274672100000000E+003 1.00000000E-000 /C 200 -5.329000000000001E-004 1.00000000E-030 /-DJ 1100 -3.830000000000001E-003 1.00000000E-030 /-DJK 2000 -5.150000000000001E-003 1.00000000E-030 /-DK 40100 -9.560000000000001E-005 1.00000000E-030 /d1 50000 -1.477000000000000E-005 1.00000000E-030 /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 -6.466380000000000E+005 1.00000000E+004 /E_4v9 10011 1.194160500000000E+004 1.00000000E-000 /A 20011 2.770464700000000E+003 1.00000000E-000 /B 30011 2.258415400000000E+003 1.00000000E-000 /C 211 -5.153500000000000E-004 1.00000000E-030 /-DJ 1111 -3.882250000000000E-003 1.00000000E-030 /-DJK 2011 -8.059300000000000E-003 1.00000000E-030 /-DK 40111 -9.650000000000004E-005 1.00000000E-030 /d1 50011 -1.737000000000000E-005 1.00000000E-030 /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 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218083500000000E+004 1.00000000E-000 /A 20022 2.764585000000000E+003 1.00000000E-000 /B 30022 2.242540400000000E+003 1.00000000E-000 /C 222 -4.992070000000001E-004 1.00000000E-030 /-DJ 1122 -3.990300000000000E-003 1.00000000E-030 /-DJK 2022 -1.189200000000000E-002 1.00000000E-030 /-DK 40122 -9.670000000000001E-005 1.00000000E-030 /d1 50022 -2.005700000000000E-005 1.00000000E-030 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 4.117340000000000E+005 1.00000000E+004 /E_2v7 600001 8.630000000000000E+002 1.00000000E+002 /Gc 600101 -1.830000000000000E-003 1.00000000E-030 /GcJ 601001 -1.940000000000000E-002 1.00000000E-030 /GcK 600012 3.359770000000000E+002 1.00000000E+002 /Gc 600112 -6.434000000000000E-004 1.00000000E-030 /GcJ 601012 -4.261000000000000E-003 1.00000000E-030 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.571830000000000E+005 3.00000000E+004 /Fermi 101 -3.770000000000001E-001 1.00000000E-037 /FermiJ 1001 -1.999000000000000E+001 1.00000000E-037 /FermiK 12 1.451680000000000E+005 2.00000000E+004 /Fermi 112 -1.138000000000000E-001 1.00000000E-037 /FermiJ 1012 -8.068400000000002E+000 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! Starting constants based on results for two lower dyads ! (signs of 12 Fermi reversed) ! 35ClONO2: 0-4v9, 1-v72v9, 2-2v7 Sun Oct 28 17:24:52 2007 66 2623 11 0 0.0000E+000 5.0000E+004 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.171407400000000E+004 1.00000000E-030 /A 20000 2.776673500000000E+003 1.00000000E-030 /B 30000 2.274672100000000E+003 1.00000000E-030 /C 200 -5.329000000000001E-004 1.00000000E-030 /-DJ 1100 -3.830000000000001E-003 1.00000000E-030 /-DJK 2000 -5.150000000000001E-003 1.00000000E-030 /-DK 40100 -9.560000000000001E-005 1.00000000E-030 /d1 50000 -1.477000000000000E-005 1.00000000E-030 /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 -6.466380000000000E+005 1.00000000E-037 /E_4v9 10011 1.194160500000000E+004 1.00000000E-030 /A 20011 2.770464700000000E+003 1.00000000E-030 /B 30011 2.258415400000000E+003 1.00000000E-030 /C 211 -5.153500000000000E-004 1.00000000E-030 /-DJ 1111 -3.882250000000000E-003 1.00000000E-030 /-DJK 2011 -8.059300000000000E-003 1.00000000E-030 /-DK 40111 -9.650000000000003E-005 1.00000000E-030 /d1 50011 -1.737000000000000E-005 1.00000000E-030 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 11 1.000000000000000E-025 1.00000000E-037 /E_v72v9 10022 1.218083500000000E+004 1.00000000E-030 /A 20022 2.764585000000000E+003 1.00000000E-030 /B 30022 2.242540400000000E+003 1.00000000E-030 /C 222 -4.992070000000001E-004 1.00000000E-030 /-DJ 1122 -3.990300000000000E-003 1.00000000E-030 /-DJK 2022 -1.189200000000000E-002 1.00000000E-030 /-DK 40122 -9.670000000000001E-005 1.00000000E-030 /d1 50022 -2.005700000000000E-005 1.00000000E-030 /d2 322 -1.361571384073919E-010 1.00000000E-037 /HJ 1222 -5.812224407048107E-009 1.00000000E-037 /HJK 2122 -1.504191346145144E-008 1.00000000E-037 /HKJ 3022 3.914788365447497E-008 1.00000000E-037 /HK 40222 -2.388228465386138E-011 1.00000000E-037 /h1 50122 -4.463065002301093E-012 1.00000000E-037 /h2 60022 4.716190525028681E-012 1.00000000E-037 /h3 22 4.117340000000000E+005 1.00000000E-035 /E_2v7 600001 8.630000000000000E+002 1.00000000E-030 /Gc 600101 -1.830000000000000E-003 1.00000000E-030 /GcJ 601001 -1.940000000000000E-002 1.00000000E-030 /GcK 600012 3.359770000000000E+002 1.00000000E-030 /Gc 600101 -6.434000000000000E-004 1.00000000E-030 /GcJ 601001 -4.261000000000000E-003 1.00000000E-030 /GcK 600002 1.000000000000000E-025 1.00000000E-037 /Gc 600102 1.000000000000000E-025 1.00000000E-037 /GcJ 601002 1.000000000000000E-025 1.00000000E-037 /GcK 1 3.571830000000000E+005 1.00000000E-037 /Fermi 101 -3.770000000000001E-001 1.00000000E-037 /FermiJ 1001 -1.999000000000000E+001 1.00000000E-037 /FermiK 12 -1.451680000000000E+005 1.00000000E-037 /Fermi 112 1.138000000000000E-001 1.00000000E-037 /FermiJ 1012 8.068400000000002E+000 1.00000000E-037 /FermiK 2 1.000000000000000E-025 1.00000000E-037 /Fermi 102 1.000000000000000E-025 1.00000000E-037 /FermiJ 1002 1.000000000000000E-025 1.00000000E-037 /FermiK ! !------------------------------------------------------------------------------- ! As below but cutoff of 50 ! o o-c ! D0 -2.811 +0.15 ! D1 -0.836 +0.10 ! S2 +0.791 -0.26 ! ! 369 Lines rejected from fit ! ! RMS ERROR= 13.33757 13.33757 ! ClONO2 35 0-4v9, 1-v72v9, 2-2v7 Mon Sep 24 15:21:50 2007 60 2623 11 0 0.0000E+000 5.0000E+001 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.177282881198939E+004 1.00000000E+000 /A 20000 2.775938815285232E+003 1.00000000E+000 /B 30000 2.274721116661684E+003 1.00000000E+000 /C 200 -5.516424943853775E-004 1.00000000E+000 /-DJ 1100 -3.301178996937733E-003 1.00000000E+000 /-DJK 2000 -9.704793390962517E-003 1.00000000E+000 /-DK 40100 -1.044919402871342E-004 1.00000000E+000 /-dJ 41000 -1.989782423078626E-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_4v9 10011 1.195827231102446E+004 1.00000000E+000 /A 20011 2.769948348160919E+003 1.00000000E+000 /B 30011 2.257396248034584E+003 1.00000000E+000 /C 211 -5.605591103159185E-004 1.00000000E+000 /-DJ 1111 -3.641191096099851E-003 1.00000000E-037 /-DJK 2011 -9.651497178552146E-003 1.00000000E-037 /-DK 40111 -4.724239763899806E-005 1.00000000E+000 /-dJ 41011 -2.622875447873133E-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 6.446806440297993E+005 1.00000000E+005 /E_v72v9 10022 1.210601883349689E+004 1.00000000E+000 /A 20022 2.766093908017201E+003 1.00000000E+000 /B 30022 2.243713659902964E+003 1.00000000E+000 /C 222 -5.041164190417573E-004 1.00000000E+000 /-DJ 1122 -5.476696353926079E-003 1.00000000E+000 /-DJK 2022 -1.579283000522134E-002 1.00000000E+000 /-DK 40122 -1.226922586911888E-004 1.00000000E+000 /-dJ 41022 -2.761509020940543E-003 1.00000000E+000 /-dK 322 -1.451309634841125E-010 1.00000000E-037 /HJ 1222 -3.232342367084762E-009 1.00000000E-037 /HJK 2122 -2.371609496202493E-008 1.00000000E-037 /HKJ 3022 4.545502637556168E-008 1.00000000E-037 /HK 40222 -1.910271450621510E-011 1.00000000E-037 /hJ 41122 -1.640457270082420E-009 1.00000000E-037 /hJK 42022 4.209428408022694E-008 1.00000000E-037 /hK 22 1.301099000000000E+006 1.00000000E-035 /E_2v7 40012 1.000000000000000E-025 1.00000000E-037 41012 1.000000000000000E-025 1.00000000E-037 40112 1.000000000000000E-025 1.00000000E-037 600001 1.000000000000000E-025 1.00000000E-037 /Gc 600012 7.268415845575001E+001 1.00000000E+005 /Gc 600002 2.121647875954815E+003 1.00000000E+005 /Gc 610002 1.799212629522141E+001 1.00000000E+005 /Fab 12 1.000000000000000E-025 1.00000000E-037 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 1.000000000000000E-025 1.00000000E-037 /FermiK 1112 1.000000000000000E-025 1.00000000E-037 /FermiJK 2012 1.000000000000000E-025 1.00000000E-037 /FermiKK ! !------------------------------------------------------------------------------- ! All quartics in 0 and 2 but not DE ! Fair defects on 0 and 2 ! ! RMS ERROR= 52.58767 52.58766 ! ClONO2 35 0-4v9, 1-v72v9, 2-2v7 Sun Sep 23 23:53:52 2007 60 2623 11 0 0.0000E+000 5.0000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.177287422188619E+004 1.00000000E+000 /A 20000 2.775936843887997E+003 1.00000000E+000 /B 30000 2.274740735348677E+003 1.00000000E+000 /C 200 -5.512864909497713E-004 1.00000000E+000 /-DJ 1100 -3.285519025897171E-003 1.00000000E+000 /-DJK 2000 -1.168231371600556E-002 1.00000000E+000 /-DK 40100 -1.043408620688922E-004 1.00000000E+000 /-dJ 41000 -1.986105440396500E-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_4v9 10011 1.195812801351083E+004 1.00000000E+000 /A 20011 2.769992254651472E+003 1.00000000E+000 /B 30011 2.257430570385576E+003 1.00000000E+000 /C 211 -5.641457528811516E-004 1.00000000E+000 /-DJ 1111 -3.641191096099851E-003 1.00000000E-037 /-DJK 2011 -9.651497178552146E-003 1.00000000E-037 /-DK 40111 -4.840524445029611E-005 1.00000000E+000 /-dJ 41011 -2.622875447873133E-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 6.505500000000000E+005 1.00000000E-035 /E_v72v9 10022 1.210695857259917E+004 1.00000000E+000 /A 20022 2.766099922411378E+003 1.00000000E+000 /B 30022 2.243680502991788E+003 1.00000000E+000 /C 222 -5.081738271115535E-004 1.00000000E+000 /-DJ 1122 -5.409710930371991E-003 1.00000000E+000 /-DJK 2022 -4.834767582975329E-002 1.00000000E+000 /-DK 40122 -1.255712748734508E-004 1.00000000E+000 /-dJ 41022 -3.678209176617246E-003 1.00000000E+000 /-dK 322 -1.451309634841125E-010 1.00000000E-037 /HJ 1222 -3.232342367084762E-009 1.00000000E-037 /HJK 2122 -2.371609496202493E-008 1.00000000E-037 /HKJ 3022 4.545502637556168E-008 1.00000000E-037 /HK 40222 -1.910271450621510E-011 1.00000000E-037 /hJ 41122 -1.640457270082420E-009 1.00000000E-037 /hJK 42022 4.209428408022694E-008 1.00000000E-037 /hK 22 1.301099000000000E+006 1.00000000E-035 /E_2v7 40012 1.000000000000000E-025 1.00000000E-037 41012 1.000000000000000E-025 1.00000000E-037 40112 1.000000000000000E-025 1.00000000E-037 600001 1.000000000000000E-025 1.00000000E-037 /Gc 600012 1.000000000000000E-025 1.00000000E-037 /Gc 600002 2.127143308295252E+003 1.00000000E+005 /Gc 610002 1.815410858825205E+001 1.00000000E+005 /Fab 12 1.000000000000000E-025 1.00000000E-037 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 1.000000000000000E-025 1.00000000E-037 /FermiK 1112 1.000000000000000E-025 1.00000000E-037 /FermiJK 2012 1.000000000000000E-025 1.00000000E-037 /FermiKK ! !------------------------------------------------------------------------------- ! As below but with addition of DJK's and E2, converged but regrettably defect ! degenerated ! ! RMS ERROR= 52.66683 52.66679 ! ClONO2 35 0-4v9, 1-v72v9, 2-2v7 Sun Sep 23 23:33:18 2007 60 2623 6 0 0.0000E+000 5.0000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.177110743747000E+004 1.00000000E+000 /A 20000 2.775899069155481E+003 1.00000000E+000 /B 30000 2.273261106628019E+003 1.00000000E+000 /C 200 -5.749570083658903E-004 1.00000000E+000 /-DJ 1100 -3.016393205601480E-003 1.00000000E+000 /-DJK 2000 -9.651497178552146E-003 1.00000000E-037 /-DK 40100 -9.279531128482605E-005 1.00000000E+000 /-dJ 41000 -2.622875447873133E-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_4v9 10011 1.195812801350874E+004 1.00000000E+000 /A 20011 2.769992254651474E+003 1.00000000E+000 /B 30011 2.257430570385567E+003 1.00000000E+000 /C 211 -5.641457528827223E-004 1.00000000E+000 /-DJ 1111 -3.641191096099851E-003 1.00000000E-037 /-DJK 2011 -9.651497178552146E-003 1.00000000E-037 /-DK 40111 -4.840524445295597E-005 1.00000000E+000 /-dJ 41011 -2.622875447873133E-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 6.505500000000000E+005 1.00000000E-035 /E_v72v9 10022 1.210477083413644E+004 1.00000000E+000 /A 20022 2.766065283318449E+003 1.00000000E+000 /B 30022 2.245213362652950E+003 1.00000000E+000 /C 222 -4.864665428420011E-004 1.00000000E+000 /-DJ 1122 -5.701396236307151E-003 1.00000000E+000 /-DJK 2022 -9.651497178552146E-003 1.00000000E-037 /-DK 40122 -1.349121286622774E-004 1.00000000E+000 /-dJ 41022 -2.622875447873133E-003 1.00000000E-037 /-dK 322 -1.451309634841125E-010 1.00000000E-037 /HJ 1222 -3.232342367084762E-009 1.00000000E-037 /HJK 2122 -2.371609496202493E-008 1.00000000E-037 /HKJ 3022 4.545502637556168E-008 1.00000000E-037 /HK 40222 -1.910271450621510E-011 1.00000000E-037 /hJ 41122 -1.640457270082420E-009 1.00000000E-037 /hJK 42022 4.209428408022694E-008 1.00000000E-037 /hK 22 1.396371315173790E+006 1.00000000E+005 /E_2v7 40012 1.000000000000000E-025 1.00000000E-037 41012 1.000000000000000E-025 1.00000000E-037 40112 1.000000000000000E-025 1.00000000E-037 600001 1.000000000000000E-025 1.00000000E-037 /Gc 600012 1.000000000000000E-025 1.00000000E-037 /Gc 600002 1.657497641247031E+003 1.00000000E+005 /Gc 610002 1.451490549453885E+001 1.00000000E+005 /Fab 12 1.000000000000000E-025 1.00000000E-037 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 1.000000000000000E-025 1.00000000E-037 /FermiK 1112 1.000000000000000E-025 1.00000000E-037 /FermiJK 2012 1.000000000000000E-025 1.00000000E-037 /FermiKK ! !------------------------------------------------------------------------------- ! On addition of Fab02 sensible inertia defects for 0 and especially 2 ! ! RMS ERROR= 67.51771 67.31067 ! ClONO2 35 0-4v9, 1-v72v9, 2-2v7 Sun Sep 23 12:18:16 2007 60 2623 11 0 2.1823E-001 5.0000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.176487816162763E+004 1.00000000E+000 /A 20000 2.775945359400133E+003 1.00000000E+000 /B 30000 2.277718758867886E+003 1.00000000E+000 /C 200 -5.312415254989760E-004 1.00000000E+000 /-DJ 1100 -3.641191096099851E-003 1.00000000E-037 /-DJK 2000 -9.651497178552146E-003 1.00000000E-037 /-DK 40100 -1.375044041313435E-004 1.00000000E+000 /-dJ 41000 -2.622875447873133E-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_4v9 10011 1.195812796620614E+004 1.00000000E+000 /A 20011 2.769992253106090E+003 1.00000000E+000 /B 30011 2.257430571679132E+003 1.00000000E+000 /C 211 -5.641457267980099E-004 1.00000000E+000 /-DJ 1111 -3.641191096099851E-003 1.00000000E-037 /-DJK 2011 -9.651497178552146E-003 1.00000000E-037 /-DK 40111 -4.840516610002927E-005 1.00000000E+000 /-dJ 41011 -2.622875447873133E-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 6.505500000000000E+005 1.00000000E-035 /E_v72v9 10022 1.210563419665868E+004 1.00000000E+000 /A 20022 2.765978458633481E+003 1.00000000E+000 /B 30022 2.240729588978938E+003 1.00000000E+000 /C 222 -5.520361347138537E-004 1.00000000E+000 /-DJ 1122 -3.641191096099851E-003 1.00000000E-037 /-DJK 2022 -9.651497178552146E-003 1.00000000E-037 /-DK 40122 -1.015387083117821E-004 1.00000000E+000 /-dJ 41022 -2.622875447873133E-003 1.00000000E-037 /-dK 322 -1.451309634841125E-010 1.00000000E-037 /HJ 1222 -3.232342367084762E-009 1.00000000E-037 /HJK 2122 -2.371609496202493E-008 1.00000000E-037 /HKJ 3022 4.545502637556168E-008 1.00000000E-037 /HK 40222 -1.910271450621510E-011 1.00000000E-037 /hJ 41122 -1.640457270082420E-009 1.00000000E-037 /hJK 42022 4.209428408022694E-008 1.00000000E-037 /hK 22 1.301099000000000E+006 1.00000000E-035 /E_2v7 40012 1.000000000000000E-025 1.00000000E-037 41012 1.000000000000000E-025 1.00000000E-037 40112 1.000000000000000E-025 1.00000000E-037 600001 1.000000000000000E-025 1.00000000E-037 /Gc 600012 1.000000000000000E-025 1.00000000E-037 /Gc 600002 2.900264385539578E+003 1.00000000E+005 /Gc 610002 1.925814361816020E+001 1.00000000E+005 /Fab 12 1.000000000000000E-025 1.00000000E-037 /Fermi 112 1.000000000000000E-025 1.00000000E-037 /FermiJ 1012 1.000000000000000E-025 1.00000000E-037 /FermiK 1112 1.000000000000000E-025 1.00000000E-037 /FermiJK 2012 1.000000000000000E-025 1.00000000E-037 /FermiKK ! !------------------------------------------------------------------------------- ! A,B,C+all quartics ! ! RMS ERROR= 41.88289 41.70559 ! ClONO2 35 0-4v9, 1-v72v9, 2-2v7 Sat Sep 22 13:30:42 2007 54 2623 1 0 1.0000E+003 5.0000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.177427919903699E+004 1.00000000E+000 /A 20000 2.775866116456542E+003 1.00000000E+000 /B 30000 2.275913219846458E+003 1.00000000E+000 /C 200 -5.290498823962207E-004 1.00000000E+000 /-DJ 1100 -3.055939676260045E-003 1.00000000E+000 /-DJK 2000 -3.177355502743876E-002 1.00000000E+000 /-DK 40100 -1.114365060450309E-004 1.00000000E+000 /-dJ 41000 -1.491242655814707E-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_4v9 10011 1.196110729135984E+004 1.00000000E+000 /A 20011 2.770056257251479E+003 1.00000000E+000 /B 30011 2.257367119899665E+003 1.00000000E+000 /C 211 -5.996409306065308E-004 1.00000000E+000 /-DJ 1111 -2.823129090074440E-003 1.00000000E+000 /-DJK 2011 -1.391598735419647E-001 1.00000000E+000 /-DK 40111 -6.032707915932961E-005 1.00000000E+000 /-dJ 41011 -5.206337131086022E-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 6.493370104168032E+005 1.00000000E-035 /E_v72v9 10022 1.210857505884850E+004 1.00000000E+000 /A 20022 2.766066197681460E+003 1.00000000E+000 /B 30022 2.242460115077733E+003 1.00000000E+000 /C 222 -5.329173351886629E-004 1.00000000E+000 /-DJ 1122 -5.619797309715711E-003 1.00000000E+000 /-DJK 2022 -8.585556110631148E-002 1.00000000E+000 /-DK 40122 -1.207126615670259E-004 1.00000000E+000 /-dJ 41022 -5.345322409184162E-003 1.00000000E+000 /-dK 322 -1.451309634841125E-010 1.00000000E-037 /HJ 1222 -3.232342367084762E-009 1.00000000E-037 /HJK 2122 -2.371609496202493E-008 1.00000000E-037 /HKJ 3022 4.545502637556168E-008 1.00000000E-037 /HK 40222 -1.910271450621510E-011 1.00000000E-037 /hJ 41122 -1.640457270082420E-009 1.00000000E-037 /hJK 42022 4.209428408022694E-008 1.00000000E-037 /hK 22 1.297360833626925E+006 1.00000000E-035 /E_2v7 40012 1.000000000000000E-025 1.00000000E-037 41012 1.000000000000000E-025 1.00000000E-037 40112 1.000000000000000E-025 1.00000000E-037 600001 -1.010755272530923E+000 1.00000000E+005 600012 1.532805477631498E+000 1.00000000E+005 600002 2.461490866041258E+003 1.00000000E+005 ! !------------------------------------------------------------------------------- ! A,B,C+DJ dJ (E's fixed) only one G determinable ! ! RMS ERROR= 86.36729 86.36728 ! ! ClONO2 35 0-4v9, 1-v72v9, 2-2v7 Sun Sep 23 11:41:18 2007 54 2623 11 0 0.0000E+000 5.0000E+005 1.0000E+000 1.0000000000 's' 1 3 , , , , 1 , 4 , 4 , , , 3 10000 1.175690806787074E+004 1.00000000E+000 /A 20000 2.775778259978426E+003 1.00000000E+000 /B 30000 2.279305413644872E+003 1.00000000E+000 /C 200 -4.985917696307783E-004 1.00000000E+000 /-DJ 1100 -3.641191096099851E-003 1.00000000E-037 /-DJK 2000 -9.651497178552146E-003 1.00000000E-037 /-DK 40100 -1.447241550710612E-004 1.00000000E+000 /-dJ 41000 -2.622875447873133E-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_4v9 10011 1.195812799557135E+004 1.00000000E+000 /A 20011 2.769992254389042E+003 1.00000000E+000 /B 30011 2.257430570660925E+003 1.00000000E+000 /C 211 -5.641457541565365E-004 1.00000000E+000 /-DJ 1111 -3.641191096099851E-003 1.00000000E-037 /-DJK 2011 -9.651497178552146E-003 1.00000000E-037 /-DK 40111 -4.840523431093086E-005 1.00000000E+000 /-dJ 41011 -2.622875447873133E-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 6.505500000000000E+005 1.00000000E-035 /E_v72v9 10022 1.211085152688002E+004 1.00000000E+000 /A 20022 2.765923632574096E+003 1.00000000E+000 /B 30022 2.239143554414673E+003 1.00000000E+000 /C 222 -5.769796905566926E-004 1.00000000E+000 /-DJ 1122 -3.641191096099851E-003 1.00000000E-037 /-DJK 2022 -9.651497178552146E-003 1.00000000E-037 /-DK 40122 -9.153354063931285E-005 1.00000000E+000 /-dJ 41022 -2.622875447873133E-003 1.00000000E-037 /-dK 322 -1.451309634841125E-010 1.00000000E-037 /HJ 1222 -3.232342367084762E-009 1.00000000E-037 /HJK 2122 -2.371609496202493E-008 1.00000000E-037 /HKJ 3022 4.545502637556168E-008 1.00000000E-037 /HK 40222 -1.910271450621510E-011 1.00000000E-037 /hJ 41122 -1.640457270082420E-009 1.00000000E-037 /hJK 42022 4.209428408022694E-008 1.00000000E-037 /hK 22 1.301099000000000E+006 1.00000000E-035 /E_2v7 40012 1.000000000000000E-025 1.00000000E-037 41012 1.000000000000000E-025 1.00000000E-037 40112 1.000000000000000E-025 1.00000000E-037 600001 1.000000000000000E-025 1.00000000E-037 600012 1.000000000000000E-025 1.00000000E-037 600002 3.224391738256317E+003 1.00000000E+005 ! !------------------------------------------------------------------------------- ! ! ground state centrifugals ! 200 -5.362209436004231E-004 1.00000000E-037 /-DJ 1100 -3.641191096099851E-003 1.00000000E-037 /-DJK 2000 -9.651497178552146E-003 1.00000000E-037 /-DK 40100 -9.570163539571426E-005 1.00000000E-037 /-dJ 41000 -2.622875447873133E-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 4.209428408022693E-008 1.00000000E-037 /hK ! !-------------------------------------------------------------------------------