anchor.diff:    CALL  Bond_avg_4x1(CdCsR2,  CdCsR2_typ_freq, CdCsR2_pred_freq)
     CALL  Bond_avg_4x1(Ketone,  Ketone_typ_freq, Ketone_pred_freq)
     CALL  Bond_avg_5x2_2_1(RsCsR3, RsCsR3_typ_freq, RsCsR3_pred_freq)
  -  CALL  Bond_avg_6x2_1(RsCH2r,  RsCH2r_typ_freq, RsCH2r_pred_freq)
  +  CALL  Bond_avg_5x2_1(RsCH2r,  RsCH2r_typ_freq, RsCH2r_pred_freq)
     CALL  Bond_avg_3x1(RdCHr,  RdCHr_typ_freq, RdCHr_pred_freq)
     CALL  Bond_avg_4x1(RsCHrsR,  RsCHrsR_typ_freq, RsCHrsR_pred_freq)
     CALL  Bond_avg_2x1(CdCrsR,  CdCrsR_typ_freq, CdCrsR_pred_freq)
     CALL  Bond_avg_2x1(OdCrsR,  OdCrsR_typ_freq, OdCrsR_pred_freq)
     CALL  Bond_avg_3x2_1(RsCrsR2, RsCrsR2_typ_freq, RsCrsR2_pred_freq)
  -  CALL  Bond_avg_4x1(Alcohol,  Alcohol_typ_freq, Alcohol_pred_freq)
  +  CALL  Bond_avg_2x1(Alcohol,  Alcohol_typ_freq, Alcohol_pred_freq)
     CALL  Bond_avg_1x1(Ether,  Ether_typ_freq, Ether_pred_freq)
  -  CALL  Bond_avg_5x1(ROOH,  ROOH_typ_freq, ROOH_pred_freq)
  +  CALL  Bond_avg_4x1(ROOH,  ROOH_typ_freq, ROOH_pred_freq)
     CALL  Bond_avg_3x1(ROOR,  ROOR_typ_freq, ROOR_pred_freq)
  -  CALL  Bond_avg_3x1(peroxy,  peroxy_typ_freq, peroxy_pred_freq)
  +  CALL  Bond_avg_2x1(peroxy,  peroxy_typ_freq, peroxy_pred_freq)
     CALL  Bond_avg_2x1(Rings,  Rings_typ_freq, Rings_pred_freq)
   
   !------------------------------------------------------------------------------
  
positive.code:   
    ! Normalize the cp data by the ideal gas constant
    R = 8.3145 ! Gas Constant in J/mol-K
    cp_data = cp_data/R
    
    ! Specify the number of atoms, hind. rotors, unknown harm. osc., & linearity
  
negative.code:                                   typical_frequencies(8) ) / 2.0     
       predicted_frequencies(8) = ( typical_frequencies(9) + &
                                    typical_frequencies(10) ) / 2.0
  
    ELSE
       call linspace(typical_frequencies(1),typical_frequencies(2), &
  