GA_valeronitrile, A-reduction Thu Dec 29 17:48:46 2022 24 2285 10 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 3 2 0, , , , , , -1 , , 0 ,,,, 1 1 0, , , , , , , , 0 ,,,, 10099 7.635624813780786E+003 1.00000000E+000 /A 20099 1.788636926507234E+003 1.00000000E+000 /B 30099 1.554218398862474E+003 1.00000000E+000 /C 299 -8.781227160699845E-004 1.00000000E+000 /-DJ 1199 1.000175864366660E-002 1.00000000E+000 /-DJK 2099 -5.248571905341520E-002 1.00000000E+000 /-DK 40199 -2.333427348077909E-004 1.00000000E+000 /-deltaJ 41099 -1.729555807424591E-003 1.00000000E+000 /-deltaK 399 5.874115563748710E-010 1.00000000E+000 /HJ 1299 1.675102624437482E-008 1.00000000E+000 /HJK 2199 -3.606816635525629E-007 1.00000000E+000 /HKJ 3099 1.459250704382609E-006 1.00000000E+000 /HK 40299 2.656886866930282E-010 1.00000000E+000 /hJ 41199 -4.697886881858274E-009 1.00000000E+000 /hJK 42099 1.003909938666972E-007 1.00000000E+000 /hK 1399 -1.992537880034405E-014 1.00000000E+000 /LJJK 2299 -1.215902765801015E-012 1.00000000E+000 /LJK 3199 1.862673766299489E-011 1.00000000E+000 /LKKJ 4099 -6.467677570047618E-011 1.00000000E+000 /LK 40399 -6.288171454523080E-016 1.00000000E+000 /lJ 41299 -8.202078051616538E-014 1.00000000E+000 /lJK 4199 -3.746477584214827E-016 1.00000000E+000 /PKKJ 110010000 -6.205722725364423E-002 1.00000000E+000 /X.aa*3/2 110040000 -9.778651724259161E-001 1.00000000E+000 /X.(b-c)/4 ! !------------------------------------------------------------------------------- ! A-reduction ! ! RMS ERROR= 0.93721 0.93721 ! GA_valeronitrile, A-reduction Tue Dec 20 16:56:54 2022 24 2285 10 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 3 2 0, , , , , , -1 , , 0 ,,,, 1 1 0, , , , , , , , 0 ,,,, 10099 7.635624813780786E+003 1.00000000E+000 /A 20099 1.788636926507234E+003 1.00000000E+000 /B 30099 1.554218398862474E+003 1.00000000E+000 /C 299 -8.781227160699844E-004 1.00000000E+000 /-DJ 1199 1.000175864366660E-002 1.00000000E+000 /-DJK 2099 -5.248571905341520E-002 1.00000000E+000 /-DK 40199 -2.333427348077909E-004 1.00000000E+000 /-deltaJ 41099 -1.729555807424591E-003 1.00000000E+000 /-deltaK 399 5.874115563748710E-010 1.00000000E+000 /HJ 1299 1.675102624437482E-008 1.00000000E+000 /HJK 2199 -3.606816635525629E-007 1.00000000E+000 /HKJ 3099 1.459250704382609E-006 1.00000000E+000 /HK 40299 2.656886866930282E-010 1.00000000E+000 /hJ 41199 -4.697886881858274E-009 1.00000000E+000 /hJK 42099 1.003909938666972E-007 1.00000000E+000 /hK 1399 -1.992537880034405E-014 1.00000000E+000 /LJJK 2299 -1.215902765801015E-012 1.00000000E+000 /LJK 3199 1.862673766299489E-011 1.00000000E+000 /LKKJ 4099 -6.467677570047618E-011 1.00000000E+000 /LK 40399 -6.288171454523079E-016 1.00000000E+000 /lJ 41299 -8.202078051616538E-014 1.00000000E+000 /lJK 4199 -3.746477584214827E-016 1.00000000E+000 /PKKJ 110010000 -6.205722725364423E-002 1.00000000E+000 /X.aa*3/2 110040000 -9.778651724259161E-001 1.00000000E+000 /X.(b-c)/4 ! !------------------------------------------------------------------------------- ! ! Reproduction of the literature fit. For assigned hyperfine ! constants v=0, for unresolved v=1. ! ! RMS ERROR= 0.94115 0.94115 ! GA_valeronitrile, S-reduction Fri Sep 02 17:20:49 2022 24 2285 10 0 0.0000E+000 1.0000E+001 1.0000E+000 1.0000000000 a 3 2 0, , , , , , -1 , , 0 ,,,, 1 1 0, , , , , , , , 0 ,,,, 10099 7.635624960729794E+003 1.00000000E+000 /A 20099 1.788633540082416E+003 1.00000000E+000 /B 30099 1.554221919825280E+003 1.00000000E+000 /C 299 -8.612106601003889E-004 1.00000000E+000 /-DJ 1199 9.899895732641046E-003 1.00000000E+000 /-DJK 2099 -5.240085457368340E-002 1.00000000E+000 /-DK 40199 -2.333525981864660E-004 1.00000000E+000 /d1 50099 -8.492988120035016E-006 1.00000000E+000 /d2 399 5.516356268598595E-010 1.00000000E+000 /HJ 1299 1.423530712181954E-008 1.00000000E+000 /HJK 2199 -3.515860294453633E-007 1.00000000E+000 /HKJ 3099 1.452804279708549E-006 1.00000000E+000 /HK 40299 2.639817291697215E-010 1.00000000E+000 /h1 50199 2.468419771681857E-011 1.00000000E+000 /h2 60099 2.994966267553336E-012 1.00000000E+000 /h3 1399 -9.378047532575000E-015 1.00000000E+000 /LJJK 2299 -1.256539674840510E-012 1.00000000E+000 /LJK 3199 1.862441916038840E-011 1.00000000E+000 /LKKJ 4099 -6.472175951490757E-011 1.00000000E+000 /LK 40399 -7.178159750246565E-016 1.00000000E+000 /l1 50299 -3.266805592765378E-016 1.00000000E+000 /l2 4199 -3.523683936529056E-016 1.00000000E+000 /PKKJ 110010000 -6.196146646033803E-002 1.00000000E+000 /X.aa*3/2 110040000 -9.778741459175285E-001 1.00000000E+000 /X.(b-c)/4 ! !-------------------------------------------------------------------------------