(H2 18O)(HCl)2 Mon Mar 14 10:13:01 2011 14 105 11 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 1 ,,,,,,,,,, 10000 4.366166739381836E+003 1.00000000E+000 /A 20000 2.064581781204528E+003 1.00000000E+000 /B 30000 1.399613897384599E+003 1.00000000E+000 /C 200 -3.475361401887890E-003 1.00000000E+000 /-DJ 1100 -5.774028082133548E-003 1.00000000E+000 /-DJK 2000 -1.927228899955748E-002 1.00000000E+000 /-DK 40100 -1.083000000000000E-003 1.00000000E-037 /-dJ 41000 -9.488000000000005E-003 1.00000000E-037 /-dK 110010000 -6.467470878403367E+001 1.00000000E+000 /1.5*Xaa 110040000 -3.351216398085928E+000 1.00000000E+000 /(Xb-Xc)/4 110610000 2.676000000000008E+001 1.00000000E-037 /chiab 220010000 2.730656499312847E+001 1.00000000E+000 /1.5*Xaa 220040000 -1.835638073739838E+001 1.00000000E+000 /(Xb-Xc)/4 220610000 2.115000000000000E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! Final: after correction of the deltaK index ! ! RMS ERROR= 0.91047 0.91047 ! (H2 18O)(HCl)2 Mon Mar 14 10:13:01 2011 14 105 11 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 1 ,,,,,,,,,, 10000 4.366166739381836E+003 1.00000000E+000 /A 20000 2.064581781204528E+003 1.00000000E+000 /B 30000 1.399613897384599E+003 1.00000000E+000 /C 200 -3.475361401887890E-003 1.00000000E+000 /-DJ 1100 -5.774028082133548E-003 1.00000000E+000 /-DJK 2000 -1.927228899955748E-002 1.00000000E+000 /-DK 40100 -1.083000000000000E-003 1.00000000E-037 /-dJ 41000 -9.488000000000005E-003 1.00000000E-037 /-dK 110010000 -6.467470878403367E+001 1.00000000E+000 /1.5*Xaa 110040000 -3.351216398085928E+000 1.00000000E+000 /(Xb-Xc)/4 110610000 2.676000000000008E+001 1.00000000E-037 /chiab 220010000 2.730656499312847E+001 1.00000000E+000 /1.5*Xaa 220040000 -1.835638073739838E+001 1.00000000E+000 /(Xb-Xc)/4 220610000 2.115000000000000E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! More lines, including two Q's, floating DK is necessary ! ! RMS ERROR= 0.89489 0.89489 ! (H2 18O)(HCl)2 Mon Feb 28 22:56:44 2011 14 105 11 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 1 ,,,,,,,,,, 10000 4.366167051801393E+003 1.00000000E+000 /A 20000 2.064562925666630E+003 1.00000000E+000 /B 30000 1.399631871567440E+003 1.00000000E+000 /C 200 -2.909374459605432E-003 1.00000000E+000 /-DJ 1100 -8.993953035426291E-003 1.00000000E+000 /-DJK 2000 -1.624025692901594E-002 1.00000000E+000 /-DK 40100 -1.083000000000000E-003 1.00000000E-037 /-dJ 50000 -2.521000000000000E-004 1.00000000E-037 /-dK 110010000 -6.467441275833836E+001 1.00000000E+000 /1.5*Xaa 110040000 -3.352250362650190E+000 1.00000000E+000 /(Xb-Xc)/4 110610000 2.677000000000008E+001 1.00000000E-037 /chiab 220010000 2.731409937485631E+001 1.00000000E+000 /1.5*Xaa 220040000 -1.835662454053053E+001 1.00000000E+000 /(Xb-Xc)/4 220610000 2.115000000000000E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! With three quartics ! ! RMS ERROR= 0.75497 0.75497 ! (H2 18O)(HCl)2 14 57 3 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 0 ,,,,,,,,,, 10000 4.366160633395683E+003 1.00000000E+000 /A 20000 2.064561391261254E+003 1.00000000E+000 /B 30000 1.399632721278879E+003 1.00000000E+000 /C 200 -2.932369006683117E-003 1.00000000E+000 /-DJ 1100 -9.050000000000001E-003 1.00000000E-037 /-DJK 2000 -1.476232279078411E-002 1.00000000E+000 /-DK 40100 -1.091139992314874E-003 1.00000000E+000 /-dJ 50000 -2.524000000000000E-004 1.00000000E-037 /-dK 110010000 -6.467835557474113E+001 1.00000000E+000 /1.5*Xaa 110040000 -3.344067389734910E+000 1.00000000E+000 /(Xb-Xc)/4 110610000 2.684900000000008E+001 1.00000000E-037 /chiab 220010000 2.731545977247032E+001 1.00000000E+000 /1.5*Xaa 220040000 -1.835340010619526E+001 1.00000000E+000 /(Xb-Xc)/4 220610000 2.105900000000000E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! ! With many more hyperfine components, still only one quartic ! ! RMS ERROR= 1.00143 1.00143 ! (H2 18O)(HCl)2 Fri May 28 10:19:15 2010 14 57 3 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 0 ,,,,,,,,,, 10000 4.366191062847074E+003 1.00000000E+000 /A 20000 2.064567599799128E+003 1.00000000E+000 /B 30000 1.399627794877196E+003 1.00000000E+000 /C 200 -2.842124643226003E-003 1.00000000E+000 /-DJ 1100 -9.050000000000001E-003 1.00000000E-037 /-DJK 2000 -2.102000000000000E-002 1.00000000E-037 /-DK 40100 -1.084000000000000E-003 1.00000000E-037 /-dJ 50000 -2.524000000000000E-004 1.00000000E-037 /-dK 110010000 -6.469345016405654E+001 1.00000000E+000 /1.5*Xaa 110040000 -3.342931476664716E+000 1.00000000E+000 /(Xb-Xc)/4 110610000 2.684900000000008E+001 1.00000000E-037 /chiab 220010000 2.731818432255658E+001 1.00000000E+000 /1.5*Xaa 220040000 -1.835716001724645E+001 1.00000000E+000 /(Xb-Xc)/4 220610000 2.105900000000000E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! ! A,B,C,DJ + diagonals of second nucleus activated ! ! RMS ERROR= 1.70814 1.70814 ! (H2 18O)(HCl)2 Fri May 28 09:52:11 2010 14 15 3 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 0 ,,,,,,,,,, 10000 4.366199298062474E+003 1.00000000E+000 /A 20000 2.064573096621810E+003 1.00000000E+000 /B 30000 1.399625807773662E+003 1.00000000E+000 /C 200 -2.837753922122321E-003 1.00000000E+000 /-DJ 1100 -9.050056196540569E-003 1.00000000E-037 /-DJK 2000 -2.102138608262052E-002 1.00000000E-037 /-DK 40100 -1.083887843952071E-003 1.00000000E-037 /-dJ 50000 -2.523490717301432E-004 1.00000000E-037 /-dK 110010000 -6.560024262789754E+001 1.00000000E-037 /1.5*Xaa 110040000 -3.182112995810979E+000 1.00000000E-037 /(Xb-Xc)/4 110610000 2.684946410544478E+001 1.00000000E-037 /chiab 220010000 2.732414093671154E+001 1.00000000E+000 /1.5*Xaa 220040000 -1.850005221292280E+001 1.00000000E+000 /(Xb-Xc)/4 220610000 2.105902493629827E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! ! Initial A,B,C from selected hypefine components ! ! RMS ERROR= 3.85872 3.85872 ! (H2 18O)(HCl)2 Fri May 28 09:40:06 2010 14 9 3 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 0 ,,,,,,,,,, 10000 4.366144801244395E+003 1.00000000E+000 /A 20000 2.064561570050407E+003 1.00000000E+000 /B 30000 1.399639598539228E+003 1.00000000E+000 /C 200 -3.023118072477984E-003 1.00000000E-037 /-DJ 1100 -9.050056196540569E-003 1.00000000E-037 /-DJK 2000 -2.102138608262052E-002 1.00000000E-037 /-DK 40100 -1.083887843952071E-003 1.00000000E-037 /-dJ 50000 -2.523490717301432E-004 1.00000000E-037 /-dK 110010000 -6.560024262789754E+001 1.00000000E-037 /1.5*Xaa 110040000 -3.182112995810979E+000 1.00000000E-037 /(Xb-Xc)/4 110610000 2.684946410544478E+001 1.00000000E-037 /chiab 220010000 2.669237600290974E+001 1.00000000E-037 /1.5*Xaa 220040000 -1.825326948945131E+001 1.00000000E-037 /(Xb-Xc)/4 220610000 2.105902493629827E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! ! Starting, based on A,B,C from 18O.ASF ! Quartics from parent ! 14 428 3 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 0 ,,,,,,,,,, 10000 4.368580000000000E+003 1.00000000E-037 /A 20000 2.065170000000000E+003 1.00000000E-037 /B 30000 1.399560000000000E+003 1.00000000E-037 /C 200 -3.023118072477984E-003 1.00000000E-037 /-DJ 1100 -9.050056196540569E-003 1.00000000E-037 /-DJK 2000 -2.102138608262052E-002 1.00000000E-037 /-DK 40100 -1.083887843952071E-003 1.00000000E-037 /-dJ 50000 -2.523490717301432E-004 1.00000000E-037 /-dK 110010000 -6.560024262789754E+001 1.00000000E-037 /1.5*Xaa 110040000 -3.182112995810979E+000 1.00000000E-037 /(Xb-Xc)/4 110610000 2.684946410544478E+001 1.00000000E-037 /chiab 220010000 2.669237600290974E+001 1.00000000E-037 /1.5*Xaa 220040000 -1.825326948945131E+001 1.00000000E-037 /(Xb-Xc)/4 220610000 2.105902493629827E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! Final parent !------------------------------------------------------------------------------- ! Change to DIAG=1 for more sensible labelling (17 lines needed to be ! relabelled) ! ! RMS ERROR= 0.79207 0.79207 ! (H2O)(HCl)2 Mon Feb 28 14:19:39 2011 14 433 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 1 ,,,,,,,,,, 10000 4.719321953530764E+003 1.00000000E+000 /A 20000 2.066468288629468E+003 1.00000000E+000 /B 30000 1.435055797869821E+003 1.00000000E+000 /C 200 -3.024499777993825E-003 1.00000000E+000 /-DJ 1100 -9.052897661543552E-003 1.00000000E+000 /-DJK 2000 -2.100902795950124E-002 1.00000000E+000 /-DK 40100 -1.082991538385329E-003 1.00000000E+000 /-dJ 50000 -2.521775171651907E-004 1.00000000E+000 /-dK 110010000 -6.559968820972745E+001 1.00000000E+000 /1.5*Xaa 110040000 -3.182377541395141E+000 1.00000000E+000 /(Xb-Xc)/4 110610000 2.676923029242430E+001 1.00000000E+002 /chiab 220010000 2.669322279662682E+001 1.00000000E+000 /1.5*Xaa 220040000 -1.825311113108189E+001 1.00000000E+000 /(Xb-Xc)/4 220610000 2.115327079171637E+001 1.00000000E+002 /chiab ! !-------------------------------------------------------------------------------