Pyruvonitrile, v_12=1 A Fri Oct 27 13:49:22 2017 18 489 10 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 'a' 3 2 0, 15, , , , ,-1, ,3,,,, 'a' 1 1 0, 60, , , , , , ,3,,,, 10099 1.015821816254721E+004 1.00000000E+000 /A 20099 4.176366392794261E+003 1.00000000E+000 /B 30099 3.005517493960751E+003 1.00000000E+000 /C 299 -8.922668705985926E-004 1.00000000E+000 /-DJ 1199 -1.722417269799205E-002 1.00000000E+000 /-DJK 2099 6.445416629160168E-003 1.00000000E+000 /-DK 40199 -3.021305250368129E-004 1.00000000E+000 /-dJ 41099 -1.084688997266426E-002 1.00000000E+000 /-dK 399 2.799583388986151E-009 1.00000000E+000 /HJ 1299 2.360143392942930E-007 1.00000000E+000 /HJK 2199 -4.844612825819789E-007 1.00000000E+000 /HKJ 3099 3.012312089685117E-007 1.00000000E+000 /HK 40299 1.420200593605838E-009 1.00000000E+000 /hJ 41199 1.334314584750301E-007 1.00000000E+000 /hJK 42099 7.117767605161320E-007 1.00000000E+000 /hK 110010000 -6.826234700826078E+000 1.00000000E+000 / 1.5X.a 110040000 -3.631873684011377E-001 1.00000000E+000 /X(b-c)/4 110610000 -5.200000000000000E-001 1.00000000E-037 /chi.ab ! !----------------------------------------------------------------------- ! Legacy ! Pyruvonitrile, v_12=1 A Fri Oct 23 17:25:26 2009 33 489 10 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 'a' 3 2 0, 15, , , , ,-1, ,3,,,, 'a' 1 1 0, 60, , , , , , ,3,,,, 10000 1.015821816254721E+004 1.00000000E+000 /A -10011 1.015821816254721E+004 1.00000000E-037 /A 20000 4.176366392794261E+003 1.00000000E+000 /B -20011 4.176366392794261E+003 1.00000000E-037 /B 30000 3.005517493960751E+003 1.00000000E+000 /C -30011 3.005517493960751E+003 1.00000000E-037 /C 200 -8.922668705985926E-004 1.00000000E+000 /-DJ -211 -8.922668705985926E-004 1.00000000E-037 /-DJ 1100 -1.722417269799205E-002 1.00000000E+000 /-DJK -1111 -1.722417269799205E-002 1.00000000E-037 /-DJK 2000 6.445416629160168E-003 1.00000000E+000 /-DK -2011 6.445416629160168E-003 1.00000000E-037 /-DK 40100 -3.021305250368129E-004 1.00000000E+000 /-dJ -40111 -3.021305250368129E-004 1.00000000E-037 /-dJ 41000 -1.084688997266426E-002 1.00000000E+000 /-dK -41011 -1.084688997266426E-002 1.00000000E-037 /-dK 300 2.799583388986151E-009 1.00000000E+000 /HJ -311 2.799583388986151E-009 1.00000000E-037 /HJ 1200 2.360143392942930E-007 1.00000000E+000 /HJK -1211 2.360143392942930E-007 1.00000000E-037 /HJK 2100 -4.844612825819789E-007 1.00000000E+000 /HKJ -2111 -4.844612825819789E-007 1.00000000E-037 /HKJ 3000 3.012312089685117E-007 1.00000000E+000 /HK -3011 3.012312089685117E-007 1.00000000E-037 /HK 40200 1.420200593605838E-009 1.00000000E+000 /hJ -40211 1.420200593605838E-009 1.00000000E-037 /hJ 41100 1.334314584750301E-007 1.00000000E+000 /hJK -41111 1.334314584750301E-007 1.00000000E-037 /hJK 42000 7.117767605161320E-007 1.00000000E+000 /hK -42011 7.117767605161320E-007 1.00000000E-037 /hK 110010000 -6.826234700826078E+000 1.00000000E+000 / 1.5X.a 110040000 -3.631873684011377E-001 1.00000000E+000 /X(b-c)/4 110610000 -5.200000000000000E-001 1.00000000E-037 /chi.ab ! !-----------------------------------------------------------------------