(H2O)(HCl)2, W state Mon Mar 14 10:33:20 2011 14 118 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 1 ,,,,,,,,,, 10000 4.721408335295936E+003 1.00000000E+000 /A 20000 2.066823359990256E+003 1.00000000E+000 /B 30000 1.434966693556823E+003 1.00000000E+000 /C 200 -3.528981819568640E-003 1.00000000E-037 /-DJ 1100 -6.026340396389144E-003 1.00000000E-037 /-DJK 2000 -2.353120816939379E-002 1.00000000E-037 /-DK 40100 -1.083013510421887E-003 1.00000000E-037 /-dJ 41000 -9.487819960846085E-003 1.00000000E-037 /-dK 110010000 -6.559981008531659E+001 1.00000000E-037 /1.5*Xaa 110040000 -3.182375442584966E+000 1.00000000E-037 /(Xb-Xc)/4 110610000 2.676768939405526E+001 1.00000000E-037 /chiab 220010000 2.669161547013420E+001 1.00000000E-037 /1.5*Xaa 220040000 -1.825309241501494E+001 1.00000000E-037 /(Xb-Xc)/4 220610000 2.114787998343255E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! Final: after correcting for deltaK index ! ! RMS ERROR= 0.81201 0.81201 ! (H2O)(HCl)2, W state Mon Mar 14 10:33:20 2011 14 118 11 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 1 ,,,,,,,,,, 10000 4.721408335295936E+003 1.00000000E+000 /A 20000 2.066823359990256E+003 1.00000000E+000 /B 30000 1.434966693556823E+003 1.00000000E+000 /C 200 -3.528981819568640E-003 1.00000000E-037 /-DJ 1100 -6.026340396389144E-003 1.00000000E-037 /-DJK 2000 -2.353120816939379E-002 1.00000000E-037 /-DK 40100 -1.083013510421887E-003 1.00000000E-037 /-dJ 41000 -9.487819960846085E-003 1.00000000E-037 /-dK 110010000 -6.559981008531659E+001 1.00000000E-037 /1.5*Xaa 110040000 -3.182375442584966E+000 1.00000000E-037 /(Xb-Xc)/4 110610000 2.676768939405526E+001 1.00000000E-037 /chiab 220010000 2.669161547013420E+001 1.00000000E-037 /1.5*Xaa 220040000 -1.825309241501494E+001 1.00000000E-037 /(Xb-Xc)/4 220610000 2.114787998343255E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! final sweep and DIAG=1 ! (H2O)(HCl)2, W state Sat Mar 05 10:12:54 2011 14 120 1 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 1 ,,,,,,,,,, 10000 4.721410837574341E+003 1.00000000E+000 /A 20000 2.066803281523229E+003 1.00000000E+000 /B 30000 1.434984577331607E+003 1.00000000E+000 /C 200 -3.024499777993825E-003 1.00000000E-037 /-DJ 1100 -9.052897661543553E-003 1.00000000E-037 /-DJK 2000 -2.100902795950124E-002 1.00000000E-037 /-DK 40100 -1.082991538385329E-003 1.00000000E-037 /-dJ 50000 -2.521775171651907E-004 1.00000000E-037 /-dK 110010000 -6.559968820972745E+001 1.00000000E-037 /1.5*Xaa 110040000 -3.182377541395141E+000 1.00000000E-037 /(Xb-Xc)/4 110610000 2.676923029242430E+001 1.00000000E-037 /chiab 220010000 2.669322279662682E+001 1.00000000E-037 /1.5*Xaa 220040000 -1.825311113108189E+001 1.00000000E-037 /(Xb-Xc)/4 220610000 2.115327079171637E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! more transitions, still only ABC need to be floated ! ! RMS ERROR= 0.76415 0.76415 ! (H2O)(HCl)2 Thu Aug 13 10:33:09 2009 14 94 3 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 0 ,,,,,,,,,, 10000 4.721411550228522E+003 1.00000000E+000 /A 20000 2.066802749197414E+003 1.00000000E+000 /B 30000 1.434984361668373E+003 1.00000000E+000 /C 200 -3.023000000000001E-003 1.00000000E-037 /-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 -2.523000000000000E-004 1.00000000E-037 /-dK 110010000 -6.560020000000000E+001 1.00000000E-037 /1.5*Xaa 110040000 -3.182100000000000E+000 1.00000000E-037 /(Xb-Xc)/4 110610000 2.684900000000000E+001 1.00000000E-037 /chiab 220010000 2.669200000000000E+001 1.00000000E-037 /1.5*Xaa 220040000 -1.825300000000000E+001 1.00000000E-037 /(Xb-Xc)/4 220610000 2.105900000000000E+001 1.00000000E-037 /chiab ! !------------------------------------------------------------------------------- ! four transitions defining change in ABC ! ! RMS ERROR= 0.44517 0.44517 ! (H2O)(HCl)2 Thu Aug 13 09:47:31 2009 14 29 3 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 44 1 0 , , , -3 , 1.0, 1.0, , , 0 ,,,,,,,,,, 10000 4.721411813228830E+003 1.00000000E+000 /A 20000 2.066805371099314E+003 1.00000000E+000 /B 30000 1.434984567982438E+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 from whcl2 ! ! RMS ERROR= 0.81842 0.81842 ! (H2O)(HCl)2 Mon Aug 10 10:31:04 2009 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 4.719321994839528E+003 1.00000000E-037 /A 20000 2.066468268967757E+003 1.00000000E-037 /B 30000 1.435055698943293E+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 -2.523490717301431E-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 S state of WHCl2 !------------------------------------------------------------------------------- ! 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 ! !-------------------------------------------------------------------------------