AA_valeronitrile, A-reduction Thu Dec 29 17:46:55 2022 17 2308 10 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 3 2 0, , , , , , -1 , , 0 ,,,, 1 1 0, , , , , , , , 0 ,,,, 10099 1.502868712874204E+004 1.00000000E+000 /A 20099 1.334107309684265E+003 1.00000000E+000 /B 30099 1.263856698905466E+003 1.00000000E+000 /C 299 -1.458341732927998E-004 1.00000000E+000 /-DJ 1199 7.546783306904910E-003 1.00000000E+000 /-DJK 2099 -2.143805347030532E-001 1.00000000E+000 /-DK 40199 -2.202070299899665E-005 1.00000000E+000 /-deltaJ 41099 -4.815975828379058E-004 1.00000000E+000 /-deltaK 399 9.962140058319561E-011 1.00000000E+000 /HJ 1299 -6.463771589111402E-009 1.00000000E+000 /HJK 2199 -5.301333715920155E-008 1.00000000E+000 /HKJ 3099 4.769684831761351E-006 1.00000000E+000 /HK 40299 3.144111585801840E-011 1.00000000E+000 /hJ 3199 -2.050568643414185E-011 1.00000000E+000 /LKKJ 2299 2.834416120665489E-013 1.00000000E+000 /LJK 110010000 -4.089998405289320E+000 1.00000000E+000 /X.aa*3/2 110040000 -3.440263468826246E-001 1.00000000E+000 /X.(b-c)/4 ! !------------------------------------------------------------------------------- ! reduction A ! ! RMS ERROR= 0.93873 0.93873 ! AA_valeronitrile, A-reduction Thu Dec 29 17:46:55 2022 17 2308 10 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 3 2 0, , , , , , -1 , , 0 ,,,, 1 1 0, , , , , , , , 0 ,,,, 10099 1.502868712874204E+004 1.00000000E+000 /A 20099 1.334107309684265E+003 1.00000000E+000 /B 30099 1.263856698905466E+003 1.00000000E+000 /C 299 -1.458341732927998E-004 1.00000000E+000 /-DJ 1199 7.546783306904910E-003 1.00000000E+000 /-DJK 2099 -2.143805347030532E-001 1.00000000E+000 /-DK 40199 -2.202070299899665E-005 1.00000000E+000 /-deltaJ 41099 -4.815975828379058E-004 1.00000000E+000 /-deltaK 399 9.962140058319558E-011 1.00000000E+000 /HJ 1299 -6.463771589111402E-009 1.00000000E+000 /HJK 2199 -5.301333715920155E-008 1.00000000E+000 /HKJ 3099 4.769684831761351E-006 1.00000000E+000 /HK 40299 3.144111585801839E-011 1.00000000E+000 /hJ 3199 -2.050568643414185E-011 1.00000000E+000 /LKKJ 2299 2.834416120665489E-013 1.00000000E+000 /LJK 110010000 -4.089998405289320E+000 1.00000000E+000 /X.aa*3/2 110040000 -3.440263468826246E-001 1.00000000E+000 /X.(b-c)/4 ! !------------------------------------------------------------------------------- ! Practically reproducing the literature calculation, except that all ! weights have been set to 1.0 ! Fast calculation, but initially only if hyperfine parameters end in 99 ! ! RMS ERROR= 0.93512 0.93512 ! AA_valeronitrile S Mon Sep 05 11:38:20 2022 17 2308 10 0 0.0000E+000 1.0000E+002 1.0000E+000 1.0000000000 a 3 2 0, , , , , , -1 , , 0 ,,,, 1 1 0, , , , , , , , 0 ,,,, 10099 1.502868716422276E+004 1.00000000E+000 /A 20099 1.334106343354178E+003 1.00000000E+000 /B 30099 1.263857661352608E+003 1.00000000E+000 /C 299 -1.452179976210185E-004 1.00000000E+000 /-DJ 1199 7.543091718506877E-003 1.00000000E+000 /-DJK 2099 -2.143779415229261E-001 1.00000000E+000 /-DK 40199 -2.201959863278647E-005 1.00000000E+000 /d1 50099 -3.048992451439464E-007 1.00000000E+000 /d2 399 9.854253971064124E-011 1.00000000E+000 /HJ 1299 -6.427460914487230E-009 1.00000000E+000 /HJK 2199 -5.311857876412753E-008 1.00000000E+000 /HKJ 3099 4.771741937774679E-006 1.00000000E+000 /HK 40299 3.136719462218444E-011 1.00000000E+000 /h1 3199 -2.050860646165859E-011 1.00000000E+000 /LKKJ 2299 2.831575272665298E-013 1.00000000E+000 /LJK 110010000 -4.089999016841236E+000 1.00000000E+000 /X.aa*3/2 110040000 -3.440230440785116E-001 1.00000000E+000 /X.(b-c)/4 ! !-------------------------------------------------------------------------------