Phenol, vb=2 Fri Jan 28 09:29:38 2022 33 627 11 0 0.0000E+000 5.0000E+000 1.0000E+000 1.0000000000 a 1 2 0, , , 1, 2., 1., -1 , , 0 ,,,, , , 1, , , , 1, 1., 2., , ,,,,, 10000 5.609219844385289E+003 1.00000000E+000 /A(0+) 20000 2.621841150325357E+003 1.00000000E+000 /B(0+) 30000 1.793619449464196E+003 1.00000000E+000 /C(0+) 200 -1.354121384883875E-004 1.00000000E+000 /-DelJ(0+) 1100 -1.951638586610467E-004 1.00000000E+000 /-DelJK(0+) 2000 -7.017909585459340E-004 1.00000000E+000 /-DelK(0+) 40100 -4.452517559842474E-005 1.00000000E+000 /-delJ(0+) 41000 -3.378983504922447E-004 1.00000000E+000 /-delK(0+) 10011 5.609196238867065E+003 1.00000000E+000 /A(0-) 20011 2.621841552649074E+003 1.00000000E+000 /B(0-) 30011 1.793619482955618E+003 1.00000000E+000 /C(0-) 211 -1.354039863608876E-004 1.00000000E+000 /-DelJ(0-) 1111 -1.953347556299725E-004 1.00000000E+000 /-DelJK(0-) 2011 -7.001267937140411E-004 1.00000000E+000 /-DelK(0-) 40111 -4.452458998538993E-005 1.00000000E+000 /-delJ(0-) 41011 -3.378288164951413E-004 1.00000000E+000 /-delK(0-) 300 0.000000000000000E+000 1.00000000E-037 /HJ 1200 0.000000000000000E+000 1.00000000E-037 /HJK 2100 0.000000000000000E+000 1.00000000E-037 /HKJ 3000 -0.000000000000000E+000 1.00000000E-037 /HK 40200 0.000000000000000E+000 1.00000000E-037 /hJ 41100 -0.000000000000000E+000 1.00000000E-037 /hJK 42000 -0.000000000000000E+000 1.00000000E-037 /hK 311 -0.000000000000000E+000 1.00000000E-037 /HJ 1211 -0.000000000000000E+000 1.00000000E-037 /HJK 2111 -0.000000000000000E+000 1.00000000E-037 /HKJ 3011 -0.000000000000000E+000 1.00000000E-037 /HK 40211 -0.000000000000000E+000 1.00000000E-037 /hJ 41111 -0.000000000000000E+000 1.00000000E-037 /hJK 42011 -0.000000000000000E+000 1.00000000E-037 /hK 11 6.791887344623507E+001 1.00000000E+001 /DelE 610001 6.242611110045002E+000 1.00000000E+001 /Fab 611001 -0.000000000000000E+000 1.00000000E-037 /FabK ! !------------------------------------------------------------------------------- ! After systematic cleaning up and removal of various dodgy lines+those ! outside taget qn range F=6.243(30) ! ! RMS ERROR= 0.65968 0.65968 ! Phenol, vb=2 Tue Jan 04 16:24:35 2022 33 627 11 0 0.0000E+000 5.0000E+000 1.0000E+000 1.0000000000 a 1 2 0, , , 1, 2., 1., -1 , , 0 ,,,, , , 1, , , , 1, 1., 2., , ,,,,, 10000 5.609219844385289E+003 1.00000000E+000 /A(0+) 20000 2.621841150325357E+003 1.00000000E+000 /B(0+) 30000 1.793619449464196E+003 1.00000000E+000 /C(0+) 200 -1.354121384883875E-004 1.00000000E+000 /-DelJ(0+) 1100 -1.951638586610467E-004 1.00000000E+000 /-DelJK(0+) 2000 -7.017909585459340E-004 1.00000000E+000 /-DelK(0+) 40100 -4.452517559842474E-005 1.00000000E+000 /-delJ(0+) 41000 -3.378983504922447E-004 1.00000000E+000 /-delK(0+) 10011 5.609196238867065E+003 1.00000000E+000 /A(0-) 20011 2.621841552649074E+003 1.00000000E+000 /B(0-) 30011 1.793619482955618E+003 1.00000000E+000 /C(0-) 211 -1.354039863608876E-004 1.00000000E+000 /-DelJ(0-) 1111 -1.953347556299725E-004 1.00000000E+000 /-DelJK(0-) 2011 -7.001267937140411E-004 1.00000000E+000 /-DelK(0-) 40111 -4.452458998538993E-005 1.00000000E+000 /-delJ(0-) 41011 -3.378288164951413E-004 1.00000000E+000 /-delK(0-) 300 0.000000000000000E+000 1.00000000E-037 /HJ 1200 0.000000000000000E+000 1.00000000E-037 /HJK 2100 0.000000000000000E+000 1.00000000E-037 /HKJ 3000 -0.000000000000000E+000 1.00000000E-037 /HK 40200 0.000000000000000E+000 1.00000000E-037 /hJ 41100 -0.000000000000000E+000 1.00000000E-037 /hJK 42000 -0.000000000000000E+000 1.00000000E-037 /hK 311 -0.000000000000000E+000 1.00000000E-037 /HJ 1211 -0.000000000000000E+000 1.00000000E-037 /HJK 2111 -0.000000000000000E+000 1.00000000E-037 /HKJ 3011 -0.000000000000000E+000 1.00000000E-037 /HK 40211 -0.000000000000000E+000 1.00000000E-037 /hJ 41111 -0.000000000000000E+000 1.00000000E-037 /hJK 42011 -0.000000000000000E+000 1.00000000E-037 /hK 11 6.791887344623507E+001 1.00000000E+001 /DelE 610001 6.242611110045002E+000 1.00000000E+001 /Fab 611001 -0.000000000000000E+000 1.00000000E-037 /FabK ! !-------------------------------------------------------------------------------