isoquinoline ground state Tue Oct 03 09:14:02 2017 11 62 15 0 0.0000E+000 1.0000E+020 1.0000E+000 1.0000000000 a 3 1 0 , , , , , ,,,,,,,,,,,,, 10000 3.199000208195220E+003 1.00000000E-037 20000 1.237931586882790E+003 1.00000000E-037 30000 8.927535950885570E+002 1.00000000E-037 200 -1.885480000000000E-005 1.00000000E-037 1100 -4.700400000000002E-005 1.00000000E-037 2000 -1.572000000000000E-004 1.00000000E-037 40100 -5.454300000000000E-006 1.00000000E-037 41000 -6.146500000000002E-005 1.00000000E-037 110010000 -5.267077213471541E+000 1.00000000E+002 110040000 -8.126419708204271E-001 1.00000000E+002 110610000 2.806170329699930E+000 1.00000000E+002 ! ! !------------------------------------------------------------------------------ ! Legacy .PAR file from 2002 ! ! isoquinoline ground state 11 800 15 0 .1000E-11 .1000E+21 .1000E+01 1.0000000000 a 3 1 0 , , , , , ,,,,,,,,,,,,, 10000 .319900020819522E+04 .99999997E-19 20000 .123793158688279E+04 .99999997E-19 30000 .892753595088557E+03 .99999997E-19 200 -.188548000000000E-04 .99999997E-19 1100 -.470040000000000E-04 .99999997E-19 2000 -.157200000000000E-03 .99999997E-19 40100 -.545430000000000E-05 .99999997E-19 41000 -.614650000000000E-04 .99999997E-19 110010000 -.526707721347154E+01 .99999997E+02 110040000 -.812641970820427E+00 .99999997E+02 110610000 .280617032969993E+01 .99999997E+02 ! !------------------------------------------------------------------------------