% 1d
% MnO  M 2p  OD1   (A230804038jod-best_sat  cal  -0.21 eV) , tilt)  S3 outside peaks;  /15  Cx_# 
%  128
% X
      629.990     0.00314458
      630.808     0.00317299
      631.626     0.00303422
      632.444     0.00306212
      633.262     0.00293927
      634.080     0.00288399
      634.898     0.00282660
      635.716     0.00293108
      636.534     0.00327429
      637.352     0.00402508
      637.690     0.00505386
      637.870     0.00582830
      638.050     0.00796128
      638.170      0.0118641
      638.230      0.0131988
      638.410      0.0195904
      638.590      0.0257675
      638.770      0.0340248
      638.950      0.0324227
      638.988      0.0293571
      639.130      0.0245313
      639.310      0.0296355
      639.490      0.0371388
      639.670      0.0575359
      639.850      0.0702914
      640.030      0.0693637
      640.210      0.0591499
      640.390      0.0513596
      640.570      0.0470584
      640.750      0.0418608
      640.930      0.0437028
      641.110      0.0449213
      641.290      0.0434400
      641.470      0.0414406
      641.650      0.0358672
      641.830      0.0291849
      642.010      0.0228332
      642.190      0.0198744
      642.370      0.0189109
      642.550      0.0187322
      642.730      0.0203013
      642.910      0.0204911
      643.090      0.0211276
      643.270      0.0213913
      643.450      0.0208612
      643.630      0.0189969
      643.810      0.0183281
      643.990      0.0169746
      644.170      0.0162338
      644.350      0.0143577
      644.530      0.0135862
      644.710      0.0120039
      644.890      0.0108675
      645.070     0.00981945
      645.250      0.0101390
      645.430     0.00938907
      645.610     0.00907611
      645.790     0.00754788
      645.990     0.00744773
      646.550     0.00696305
      647.110     0.00640278
      647.670     0.00674158
      648.230     0.00678670
      648.790     0.00779757
      649.510      0.0126251
      649.730      0.0174007
      649.950      0.0178044
      650.170      0.0181890
      650.610      0.0192791
      650.830      0.0188682
      651.050      0.0190485
      651.270      0.0194557
      651.490      0.0199646
      651.710      0.0216980
      651.930      0.0216205
      652.150      0.0233015
      652.370      0.0244610
      652.590      0.0233394
      652.810      0.0181881
      653.030      0.0148565
      653.250      0.0129213
      653.464      0.0117871
      653.470      0.0117871
      653.690      0.0109925
      653.910      0.0105952
      654.130     0.00982613
      654.350     0.00946366
      654.570     0.00870449
      654.790     0.00839969
      655.010     0.00780268
      655.230     0.00739396
      655.450     0.00709516
      655.670     0.00735973
      655.890     0.00762337
      656.110     0.00782187
      656.330     0.00750025
      656.550     0.00748373
      656.770     0.00755939
      656.990     0.00759677
      657.490     0.00753802
      658.452     0.00742937
      659.414     0.00757844
      660.376     0.00774765
      661.338     0.00780032
      662.300     0.00834610
      663.262     0.00869306
      664.224     0.00923013
      665.186     0.00926541
      666.148     0.00955894
      667.110     0.00973955
      668.072      0.0102580
      669.034      0.0100128
      669.996      0.0100961
      670.990     0.00969357
      672.923     0.00969328
      674.856     0.00941386
      676.789     0.00938848
      678.722     0.00969463
      680.655     0.00995632
      682.588     0.00985797
      684.521     0.00915090
      686.454     0.00866726
      688.387     0.00821064
      690.320     0.00814265
      694.186     0.00787018
      696.119     0.00788838
      698.052     0.00783778
      699.985     0.00785469
