Pyrimidine, merged Warsaw+Valladolid FTMW Fri Feb 18 15:54:16 2011 14 179 15 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 33 1 0 , , , -2 ,15.0,21.0,,,,,,,,,,,,, 10000 6.276826994587227E+003 1.00000000E+001 /A 20000 6.067166960522449E+003 1.00000000E+001 /B 30000 3.084449445418019E+003 1.00000000E+001 /C 200 -8.513380409003585E-004 1.00000000E+001 /-DJ 1100 3.509756069975888E-004 1.00000000E+001 /-DJK 2000 -9.392788718672001E-004 1.00000000E+001 /-DK 40100 -3.222379327862690E-004 1.00000000E+001 /-delJ 41000 -6.682789674911471E-004 1.00000000E+001 /-delK 110010000 -4.650684313232785E+000 1.00000000E+001 /X.aa*3/2 -220010000 -4.650684313232785E+000 1.00000000E-037 /X.aa*3/2 110040000 -9.028207299522405E-001 1.00000000E+001 /X(b-c)/4 -220040000 -9.028207299522405E-001 1.00000000E-037 /X(b-c)/4 110610000 2.757968666280067E+000 1.00000000E+001 /X.ab -220610000 -2.757968666280067E+000 1.00000000E-037 /X.ab ! !------------------------------------------------------------------------------- ! ! Refitted ! ! RMS ERROR= 0.94782 0.94782 ! Pyrimidine, merged Warsaw+Valladolid FTMW Fri Feb 18 15:54:16 2011 14 179 15 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 33 1 0 , , , -2 ,15.0,21.0,,,,,,,,,,,,, 10000 6.276826994587227E+003 1.00000000E+001 /A 20000 6.067166960522449E+003 1.00000000E+001 /B 30000 3.084449445418019E+003 1.00000000E+001 /C 200 -8.513380409003585E-004 1.00000000E+001 /-DJ 1100 3.509756069975888E-004 1.00000000E+001 /-DJK 2000 -9.392788718672001E-004 1.00000000E+001 /-DK 40100 -3.222379327862690E-004 1.00000000E+001 /-delJ 41000 -6.682789674911471E-004 1.00000000E+001 /-delK 110010000 -4.650684313232785E+000 1.00000000E+001 /X.aa*3/2 -220010000 -4.650684313232785E+000 1.00000000E-037 /X.aa*3/2 110040000 -9.028207299522405E-001 1.00000000E+001 /X(b-c)/4 -220040000 -9.028207299522405E-001 1.00000000E-037 /X(b-c)/4 110610000 2.757968666280067E+000 1.00000000E+001 /X.ab -220610000 -2.757968666280067E+000 1.00000000E-037 /X.ab ! !------------------------------------------------------------------------------- ! ! Legacy ! Pyrimidine, merged Warsaw+Valladolid FTMW 14 179 15 0 1.0000E-012 3.0000E+000 1.0000E+000 1.0000000000 a 33 1 0 , , , -2 ,15.0,21.0,,,,,,,,,,,,, 10000 6.276826994587227E+003 9.99999970E+018 /A 20000 6.067166960522449E+003 9.99999970E+018 /B 30000 3.084449445418019E+003 9.99999970E+018 /C 200 -8.513380409003583E-004 9.99999970E+018 /-DJ 1100 3.509756069975886E-004 9.99999970E+018 /-DJK 2000 -9.392788718671998E-004 9.99999970E+018 /-DK 40100 -3.222379327862690E-004 9.99999970E+018 /-delJ 41000 -6.682789674911471E-004 9.99999970E+018 /-delK 110010000 -4.650684313232784E+000 9.99999970E+018 /X.aa*3/2 -220010000 -4.650684313232784E+000 1.00000000E-037 /X.aa*3/2 110040000 -9.028207299522403E-001 9.99999970E+018 /X(b-c)/4 -220040000 -9.028207299522403E-001 1.00000000E-037 /X(b-c)/4 110610000 2.757968666280067E+000 9.99999970E+018 /X.ab -220610000 -2.757968666280067E+000 1.00000000E-037 /X.ab ! !-------------------------------------------------------------------------------