! file: libraries/xray/anom_mo.lib ! MoKa anomalous contribution to atomic scattering factors. ! Library for CNS ! Authors: Paul Adams, Joe Jaeger, and Axel T. Brunger !BEWARE: !(1) element Cf (Californium) has to be referred to as Cff !(2) element Sm (Samarium) has to be referred to as Smm !(3) element Np (Neptunium) has to be referred to as Npp !(3) types of elements with ionic state (i.e., +/-) specifications have ! to be put in double quotes in selection statements. set message ? end evaluate ($message_old_amolib=$result) set echo ? end evaluate ($echo_old_amolib=$result) set echo=off message=off end checkversion 1.2 do (scatter_fp=0) ( chemical H* and not ( chemical "He" or chemical "HE" or chemical "Ho" or chemical "HO" or chemical "Ho+3" or chemical "HO+3" or chemical "Hf" or chemical "HF" or chemical "Hf+4" or chemical "HF+4" or chemical "Hg" or chemical "HG" or chemical "Hg+1" or chemical "HG+1" or chemical "Hg+2" or chemical "HG+2" )) do (scatter_fdp=0) ( chemical H* and not ( chemical "He" or chemical "HE" or chemical "Ho" or chemical "HO" or chemical "Ho+3" or chemical "HO+3" or chemical "Hf" or chemical "HF" or chemical "Hf+4" or chemical "HF+4" or chemical "Hg" or chemical "HG" or chemical "Hg+1" or chemical "HG+1" or chemical "Hg+2" or chemical "HG+2" )) do (scatter_fp=0) ( chemical "He" or chemical "HE" ) do (scatter_fdp=0) ( chemical "He" or chemical "HE" ) do (scatter_fp=0) ( chemical "Li" or chemical "LI" ) do (scatter_fdp=0) ( chemical "Li" or chemical "LI" ) do (scatter_fp=0) ( chemical "Li+1" or chemical "LI+1" ) do (scatter_fdp=0) ( chemical "Li+1" or chemical "LI+1" ) do (scatter_fp=0) ( chemical "Be" or chemical "BE" ) do (scatter_fdp=0) ( chemical "Be" or chemical "BE" ) do (scatter_fp=0) ( chemical "Be+2" or chemical "BE+2" ) do (scatter_fdp=0) ( chemical "Be+2" or chemical "BE+2" ) do (scatter_fp=0) ( chemical "B" ) do (scatter_fdp=0.001) ( chemical "B" ) do (scatter_fp=0.002) ( chemical C* and not ( chem "Ca" or chem "CA" or chem "Ca+2" or chem "CA+2" or chem "Ce" or chem "CE" or chem "Ce+3" or chem "CE+3" or chem "Ce+4" or chem "CE+4" or chem "Co" or chem "CO" or chem "Co+2" or chem "CO+2" or chem "Co+3" or chem "CO+3" or chem "Cr" or chem "CR" or chem "Cr+2" or chem "CR+2" or chem "Cr+3" or chem "CR+3" or chem "Cu" or chem "CU" or chem "Cu+1" or chem "CU+1" or chem "Cu+2" or chem "CU+2" or chem "Cd" or chem "CD" or chem "Cd+2" or chem "CD+2" or chem "Cs" or chem "CS" or chem "Cs+1" or chem "CS+1" or chem "Cm" or chem "CM" or chem "Cl" or chem "CL" or chem "Cl-1" or chem "CL-1" or chem "Cff" or chem "CFF" or chem "Cval" or chem "CVAL" )) do (scatter_fdp=0.002) ( chemical C* and not ( chem "Ca" or chem "CA" or chem "Ca+2" or chem "CA+2" or chem "Ce" or chem "CE" or chem "Ce+3" or chem "CE+3" or chem "Ce+4" or chem "CE+4" or chem "Co" or chem "CO" or chem "Co+2" or chem "CO+2" or chem "Co+3" or chem "CO+3" or chem "Cr" or chem "CR" or chem "Cr+2" or chem "CR+2" or chem "Cr+3" or chem "CR+3" or chem "Cu" or chem "CU" or chem "Cu+1" or chem "CU+1" or chem "Cu+2" or chem "CU+2" or chem "Cd" or chem "CD" or chem "Cd+2" or chem "CD+2" or chem "Cs" or chem "CS" or chem "Cs+1" or chem "CS+1" or chem "Cm" or chem "CM" or chem "Cl" or chem "CL" or chem "Cl-1" or chem "CL-1" or chem "Cff" or chem "CFF" or chem "Cval" or chem "CVAL" )) do (scatter_fp=0.002) ( chemical "Cval" or chemical "CVAL" ) do (scatter_fdp=0.002) ( chemical "Cval" or chemical "CVAL" ) do (scatter_fp=0.004) ( chemical N* and not ( chem "Ne" or chem "NE" or chem "Na" or chem "NA" or chem "Na+1" or chem "NA+1" or chem "Ni" or chem "NI" or chem "Ni+2" or chem "NI+2" or chem "Ni+3" or chem "NI+3" or chem "Nb" or chem "NB" or chem "Nb+3" or chem "NB+3" or chem "Nb+5" or chem "NB+5" or chem "Nd" or chem "ND" or chem "Nd+3" or chem "ND+3" or chem "Npp" or chem "NPP" or chem "Np+3" or chem "NP+3" or chem "Np+4" or chem "NP+4" or chem "Np+6" or chem "NP+6" )) do (scatter_fdp=0.003) ( chemical N* and not ( chem "Ne" or chem "NE" or chem "Na" or chem "NA" or chem "Na+1" or chem "NA+1" or chem "Ni" or chem "NI" or chem "Ni+2" or chem "NI+2" or chem "Ni+3" or chem "NI+3" or chem "Nb" or chem "NB" or chem "Nb+3" or chem "NB+3" or chem "Nb+5" or chem "NB+5" or chem "Nd" or chem "ND" or chem "Nd+3" or chem "ND+3" or chem "Npp" or chem "NPP" or chem "Np+3" or chem "NP+3" or chem "Np+4" or chem "NP+4" or chem "Np+6" or chem "NP+6" )) do (scatter_fp=0.008) ( chemical O* and not ( chem "O-1" or chem "Os" or chem "OS" or chem "Os+4" or chem "OS+4" ) ) do (scatter_fdp=0.006) ( chemical O* and not ( chem "O-1" or chem "Os" or chem "OS" or chem "Os+4" or chem "OS+4" ) ) do (scatter_fp=0.008) ( chemical "O-1" ) do (scatter_fdp=0.006) ( chemical "O-1" ) do (scatter_fp=0.014) ( chemical "F" ) do (scatter_fdp=0.01) ( chemical "F" ) do (scatter_fp=0.014) ( chemical "F-1" ) do (scatter_fdp=0.01) ( chemical "F-1" ) do (scatter_fp=0.021) ( chemical "Ne" or chemical "NE" ) do (scatter_fdp=0.016) ( chemical "Ne" or chemical "NE" ) do (scatter_fp=0.03) ( chemical "Na" or chemical "NA" ) do (scatter_fdp=0.025) ( chemical "Na" or chemical "NA" ) do (scatter_fp=0.03) ( chemical "Na+1" or chemical "NA+1" ) do (scatter_fdp=0.025) ( chemical "Na+1" or chemical "NA+1" ) do (scatter_fp=0.042) ( chemical "Mg" or chemical "MG" ) do (scatter_fdp=0.036) ( chemical "Mg" or chemical "MG" ) do (scatter_fp=0.042) ( chemical "Mg+2" or chemical "MG+2" ) do (scatter_fdp=0.036) ( chemical "Mg+2" or chemical "MG+2" ) do (scatter_fp=0.056) ( chemical "Al" or chemical "AL" ) do (scatter_fdp=0.052) ( chemical "Al" or chemical "AL" ) do (scatter_fp=0.056) ( chemical "Al+3" or chemical "AL+3" ) do (scatter_fdp=0.052) ( chemical "Al+3" or chemical "AL+3" ) do (scatter_fp=0.072) ( chemical "Si" or chemical "SI" ) do (scatter_fdp=0.071) ( chemical "Si" or chemical "SI" ) do (scatter_fp=0.072) ( chemical "Siv" or chemical "SIV" ) do (scatter_fdp=0.071) ( chemical "Siv" or chemical "SIV" ) do (scatter_fp=0.072) ( chemical "Si+4" or chemical "SI+4" ) do (scatter_fdp=0.071) ( chemical "Si+4" or chemical "SI+4" ) do (scatter_fp=0.09) ( chemical P* and not ( chem "Pd" or chem "Pr" or chem "Pm" or chem "Pt" or chem "Pb" or chem "Po" or chem "Pa" or chem "Pu" or chem "PD" or chem "PR" or chem "PM" or chem "PT" or chem "PB" or chem "PO" or chem "PA" or chem "PU" or chem "Pr+3" or chem "PR+3" or chem "Pr+4" or chem "PR+4" or chem "Pm+3" or chem "PM+3" or chem "Pt+2" or chem "PT+2" or chem "Pt+4" or chem "PT+4" or chem "Pb+2" or chem "PB+2" or chem "Pb+4" or chem "PB+4" or chem "Pu+3" or chem "PU+3" or chem "Pu+4" or chem "PU+4" or chem "Pu+6" or chem "PU+6" )) do (scatter_fdp=0.095) ( chemical P* and not ( chem "Pd" or chem "Pr" or chem "Pm" or chem "Pt" or chem "Pb" or chem "Po" or chem "Pa" or chem "Pu" or chem "PD" or chem "PR" or chem "PM" or chem "PT" or chem "PB" or chem "PO" or chem "PA" or chem "PU" or chem "Pr+3" or chem "PR+3" or chem "Pr+4" or chem "PR+4" or chem "Pm+3" or chem "PM+3" or chem "Pt+2" or chem "PT+2" or chem "Pt+4" or chem "PT+4" or chem "Pb+2" or chem "PB+2" or chem "Pb+4" or chem "PB+4" or chem "Pu+3" or chem "PU+3" or chem "Pu+4" or chem "PU+4" or chem "Pu+6" or chem "PU+6" )) do (scatter_fp=0.11) ( chemical S* and not ( chem "Sc" or chem "SC" or chem "Sc+3" or chem "SC+3" or chem "Se" or chem "SE" or chem "Sr" or chem "SR" or chem "Sr+2" or chem "SR+2" or chem "Sn" or chem "SN" or chem "Sn+2" or chem "SN+2" or chem "Sn+4" or chem "SN+4" or chem "Sb" or chem "SB" or chem "Sb+3" or chem "SB+3" or chem "Sb+5" or chem "SB+5" or chem "Smm" or chem "SMM" or chem "Sm+3" or chem "SM+3" or chem "Si" or chem "SI" or chem "Si+4" or chem "SI+4" )) do (scatter_fdp=0.124) ( chemical S* and not ( chem "Sc" or chem "SC" or chem "Sc+3" or chem "SC+3" or chem "Se" or chem "SE" or chem "Sr" or chem "SR" or chem "Sr+2" or chem "SR+2" or chem "Sn" or chem "SN" or chem "Sn+2" or chem "SN+2" or chem "Sn+4" or chem "SN+4" or chem "Sb" or chem "SB" or chem "Sb+3" or chem "SB+3" or chem "Sb+5" or chem "SB+5" or chem "Smm" or chem "SMM" or chem "Sm+3" or chem "SM+3" or chem "Si" or chem "SI" or chem "Si+4" or chem "SI+4" )) do (scatter_fp=0.132) ( chemical "Cl" or chemical "CL" ) do (scatter_fdp=0.159) ( chemical "Cl" or chemical "CL" ) do (scatter_fp=0.132) ( chemical "Cl-1" or chemical "CL-1" ) do (scatter_fdp=0.159) ( chemical "Cl-1" or chemical "CL-1" ) do (scatter_fp=0.155) ( chemical "Ar" or chemical "AR" ) do (scatter_fdp=0.201) ( chemical "Ar" or chemical "AR" ) do (scatter_fp=0.179) ( chemical "K" ) do (scatter_fdp=0.25) ( chemical "K" ) do (scatter_fp=0.179) ( chemical "K+1" ) do (scatter_fdp=0.25) ( chemical "K+1" ) do (scatter_fp=0.203) ( chemical "Ca" or chemical "CA" ) do (scatter_fdp=0.306) ( chemical "Ca" or chemical "CA" ) do (scatter_fp=0.203) ( chemical "Ca+2" or chemical "CA+2" ) do (scatter_fdp=0.306) ( chemical "Ca+2" or chemical "CA+2" ) do (scatter_fp=0.226) ( chemical "Sc" or chemical "SC" ) do (scatter_fdp=0.372) ( chemical "Sc" or chemical "SC" ) do (scatter_fp=0.226) ( chemical "Sc+3" or chemical "SC+3" ) do (scatter_fdp=0.372) ( chemical "Sc+3" or chemical "SC+3" ) do (scatter_fp=0.248) ( chemical "Ti" or chemical "TI" ) do (scatter_fdp=0.446) ( chemical "Ti" or chemical "TI" ) do (scatter_fp=0.248) ( chemical "Ti+2" or chemical "TI+2" ) do (scatter_fdp=0.446) ( chemical "Ti+2" or chemical "TI+2" ) do (scatter_fp=0.248) ( chemical "Ti+3" or chemical "TI+3" ) do (scatter_fdp=0.446) ( chemical "Ti+3" or chemical "TI+3" ) do (scatter_fp=0.248) ( chemical "Ti+4" or chemical "TI+4" ) do (scatter_fdp=0.446) ( chemical "Ti+4" or chemical "TI+4" ) do (scatter_fp=0.267) ( chemical "V" ) do (scatter_fdp=0.53) ( chemical "V" ) do (scatter_fp=0.267) ( chemical "V+2" ) do (scatter_fdp=0.53) ( chemical "V+2" ) do (scatter_fp=0.267) ( chemical "V+3" ) do (scatter_fdp=0.53) ( chemical "V+3" ) do (scatter_fp=0.267) ( chemical "V+5" ) do (scatter_fdp=0.53) ( chemical "V+5" ) do (scatter_fp=0.284) ( chemical "Cr" or chemical "CR" ) do (scatter_fdp=0.624) ( chemical "Cr" or chemical "CR" ) do (scatter_fp=0.284) ( chemical "Cr+2" or chemical "CR+2" ) do (scatter_fdp=0.624) ( chemical "Cr+2" or chemical "CR+2" ) do (scatter_fp=0.284) ( chemical "Cr+3" or chemical "CR+3" ) do (scatter_fdp=0.624) ( chemical "Cr+3" or chemical "CR+3" ) do (scatter_fp=0.295) ( chemical "Mn" or chemical "MN" ) do (scatter_fdp=0.729) ( chemical "Mn" or chemical "MN" ) do (scatter_fp=0.295) ( chemical "Mn+2" or chemical "MN+2" ) do (scatter_fdp=0.729) ( chemical "Mn+2" or chemical "MN+2" ) do (scatter_fp=0.295) ( chemical "Mn+3" or chemical "MN+3" ) do (scatter_fdp=0.729) ( chemical "Mn+3" or chemical "MN+3" ) do (scatter_fp=0.295) ( chemical "Mn+4" or chemical "MN+4" ) do (scatter_fdp=0.729) ( chemical "Mn+4" or chemical "MN+4" ) do (scatter_fp=0.301) ( chemical "Fe" or chemical "FE" ) do (scatter_fdp=0.845) ( chemical "Fe" or chemical "FE" ) do (scatter_fp=0.301) ( chemical "Fe+2" or chemical "FE+2" ) do (scatter_fdp=0.845) ( chemical "Fe+2" or chemical "FE+2" ) do (scatter_fp=0.301) ( chemical "Fe+3" or chemical "FE+3" ) do (scatter_fdp=0.845) ( chemical "Fe+3" or chemical "FE+3" ) do (scatter_fp=0.299) ( chemical "Co" or chemical "CO" ) do (scatter_fdp=0.973) ( chemical "Co" or chemical "CO" ) do (scatter_fp=0.299) ( chemical "Co+2" or chemical "CO+2" ) do (scatter_fdp=0.973) ( chemical "Co+2" or chemical "CO+2" ) do (scatter_fp=0.299) ( chemical "Co+3" or chemical "CO+3" ) do (scatter_fdp=0.973) ( chemical "Co+3" or chemical "CO+3" ) do (scatter_fp=0.285) ( chemical "Ni" or chemical "NI" ) do (scatter_fdp=1.113) ( chemical "Ni" or chemical "NI" ) do (scatter_fp=0.285) ( chemical "Ni+2" or chemical "NI+2" ) do (scatter_fdp=1.113) ( chemical "Ni+2" or chemical "NI+2" ) do (scatter_fp=0.285) ( chemical "Ni+3" or chemical "NI+3" ) do (scatter_fdp=1.113) ( chemical "Ni+3" or chemical "NI+3" ) do (scatter_fp=0.263) ( chemical "Cu" or chemical "CU" ) do (scatter_fdp=1.266) ( chemical "Cu" or chemical "CU" ) do (scatter_fp=0.263) ( chemical "Cu+1" or chemical "CU+1" ) do (scatter_fdp=1.266) ( chemical "Cu+1" or chemical "CU+1" ) do (scatter_fp=0.263) ( chemical "Cu+2" or chemical "CU+2" ) do (scatter_fdp=1.266) ( chemical "Cu+2" or chemical "CU+2" ) do (scatter_fp=0.222) ( chemical "Zn" or chemical "ZN" ) do (scatter_fdp=1.431) ( chemical "Zn" or chemical "ZN" ) do (scatter_fp=0.222) ( chemical "Zn+2" or chemical "ZN+2" ) do (scatter_fdp=1.431) ( chemical "Zn+2" or chemical "ZN+2" ) do (scatter_fp=0.163) ( chemical "Ga" or chemical "GA" ) do (scatter_fdp=1.609) ( chemical "Ga" or chemical "GA" ) do (scatter_fp=0.163) ( chemical "Ga+3" or chemical "GA+3" ) do (scatter_fdp=1.609) ( chemical "Ga+3" or chemical "GA+3" ) do (scatter_fp=0.081) ( chemical "Ge" or chemical "GE" ) do (scatter_fdp=1.801) ( chemical "Ge" or chemical "GE" ) do (scatter_fp=0.081) ( chemical "Ge+4" or chemical "GE+4" ) do (scatter_fdp=1.801) ( chemical "Ge+4" or chemical "GE+4" ) do (scatter_fp=-0.03) ( chemical "As" or chemical "AS" ) do (scatter_fdp=2.007) ( chemical "As" or chemical "AS" ) do (scatter_fp=-0.178) ( chemical "Se" or chemical "SE" ) do (scatter_fdp=2.223) ( chemical "Se" or chemical "SE" ) do (scatter_fp=-0.374) ( chemical "Br" or chemical "BR" ) do (scatter_fdp=2.456) ( chemical "Br" or chemical "BR" ) do (scatter_fp=-0.374) ( chemical "Br-1" or chemical "BR-1" ) do (scatter_fdp=2.456) ( chemical "Br-1" or chemical "BR-1" ) do (scatter_fp=-0.652) ( chemical "Kr" or chemical "KR" ) do (scatter_fdp=2.713) ( chemical "Kr" or chemical "KR" ) do (scatter_fp=-1.044) ( chemical "Rb" or chemical "RB" ) do (scatter_fdp=2.973) ( chemical "Rb" or chemical "RB" ) do (scatter_fp=-1.044) ( chemical "Rb+1" or chemical "RB+1" ) do (scatter_fdp=2.973) ( chemical "Rb+1" or chemical "RB+1" ) do (scatter_fp=-1.657) ( chemical "Sr" or chemical "SR" ) do (scatter_fdp=3.264) ( chemical "Sr" or chemical "SR" ) do (scatter_fp=-1.657) ( chemical "Sr+2" or chemical "SR+2" ) do (scatter_fdp=3.264) ( chemical "Sr+2" or chemical "SR+2" ) do (scatter_fp=-2.951) ( chemical "Y" ) do (scatter_fdp=3.542) ( chemical "Y" ) do (scatter_fp=-2.951) ( chemical "Y+3" ) do (scatter_fdp=3.542) ( chemical "Y+3" ) do (scatter_fp=-2.965) ( chemical "Zr" or chemical "ZR" ) do (scatter_fdp=0.56) ( chemical "Zr" or chemical "ZR" ) do (scatter_fp=-2.965) ( chemical "Zr+4" or chemical "ZR+4" ) do (scatter_fdp=0.56) ( chemical "Zr+4" or chemical "ZR+4" ) do (scatter_fp=-2.197) ( chemical "Nb" or chemical "NB" ) do (scatter_fdp=0.621) ( chemical "Nb" or chemical "NB" ) do (scatter_fp=-2.197) ( chemical "Nb+3" or chemical "NB+3" ) do (scatter_fdp=0.621) ( chemical "Nb+3" or chemical "NB+3" ) do (scatter_fp=-2.197) ( chemical "Nb+5" or chemical "NB+5" ) do (scatter_fdp=0.621) ( chemical "Nb+5" or chemical "NB+5" ) do (scatter_fp=-1.825) ( chemical "Mo" or chemical "MO" ) do (scatter_fdp=0.688) ( chemical "Mo" or chemical "MO" ) do (scatter_fp=-1.825) ( chemical "Mo+3" or chemical "MO+3" ) do (scatter_fdp=0.688) ( chemical "Mo+3" or chemical "MO+3" ) do (scatter_fp=-1.825) ( chemical "Mo+5" or chemical "MO+5" ) do (scatter_fdp=0.688) ( chemical "Mo+5" or chemical "MO+5" ) do (scatter_fp=-1.825) ( chemical "Mo+6" or chemical "MO+6" ) do (scatter_fdp=0.688) ( chemical "Mo+6" or chemical "MO+6" ) do (scatter_fp=-0.59) ( chemical "Tc" or chemical "TC" ) do (scatter_fdp=0.759) ( chemical "Tc" or chemical "TC" ) do (scatter_fp=-1.42) ( chemical "Ru" or chemical "RU" ) do (scatter_fdp=0.836) ( chemical "Ru" or chemical "RU" ) do (scatter_fp=-1.42) ( chemical "Ru+3" or chemical "RU+3" ) do (scatter_fdp=0.836) ( chemical "Ru+3" or chemical "RU+3" ) do (scatter_fp=-1.42) ( chemical "Ru+4" or chemical "RU+4" ) do (scatter_fdp=0.836) ( chemical "Ru+4" or chemical "RU+4" ) do (scatter_fp=-1.287) ( chemical "Rh" or chemical "RH" ) do (scatter_fdp=0.919) ( chemical "Rh" or chemical "RH" ) do (scatter_fp=-1.287) ( chemical "Rh+3" or chemical "RH+3" ) do (scatter_fdp=0.919) ( chemical "Rh+3" or chemical "RH+3" ) do (scatter_fp=-1.287) ( chemical "Rh+4" or chemical "RH+4" ) do (scatter_fdp=0.919) ( chemical "Rh+4" or chemical "RH+4" ) do (scatter_fp=-1.177) ( chemical "Pd" or chemical "PD" ) do (scatter_fdp=1.007) ( chemical "Pd" or chemical "PD" ) do (scatter_fp=-1.177) ( chemical "Pd+2" or chemical "PD+2" ) do (scatter_fdp=1.007) ( chemical "Pd+2" or chemical "PD+2" ) do (scatter_fp=-1.177) ( chemical "Pd+4" or chemical "PD+4" ) do (scatter_fdp=1.007) ( chemical "Pd+4" or chemical "PD+4" ) do (scatter_fp=-1.085) ( chemical "Ag" or chemical "AG" ) do (scatter_fdp=1.101) ( chemical "Ag" or chemical "AG" ) do (scatter_fp=-1.085) ( chemical "Ag+1" or chemical "AG+1" ) do (scatter_fdp=1.101) ( chemical "Ag+1" or chemical "AG+1" ) do (scatter_fp=-1.085) ( chemical "Ag+2" or chemical "AG+2" ) do (scatter_fdp=1.101) ( chemical "Ag+2" or chemical "AG+2" ) do (scatter_fp=-1.005) ( chemical "Cd" or chemical "CD" ) do (scatter_fdp=1.202) ( chemical "Cd" or chemical "CD" ) do (scatter_fp=-1.005) ( chemical "Cd+2" or chemical "CD+2" ) do (scatter_fdp=1.202) ( chemical "Cd+2" or chemical "CD+2" ) do (scatter_fp=-0.936) ( chemical "In" or chemical "IN" ) do (scatter_fdp=1.31) ( chemical "In" or chemical "IN" ) do (scatter_fp=-0.936) ( chemical "In+3" or chemical "IN+3" ) do (scatter_fdp=1.31) ( chemical "In+3" or chemical "IN+3" ) do (scatter_fp=-0.873) ( chemical "Sn" or chemical "SN" ) do (scatter_fdp=1.424) ( chemical "Sn" or chemical "SN" ) do (scatter_fp=-0.873) ( chemical "Sn+2" or chemical "SN+2" ) do (scatter_fdp=1.424) ( chemical "Sn+2" or chemical "SN+2" ) do (scatter_fp=-0.873) ( chemical "Sn+4" or chemical "SN+4" ) do (scatter_fdp=1.424) ( chemical "Sn+4" or chemical "SN+4" ) do (scatter_fp=-0.816) ( chemical "Sb" or chemical "SB" ) do (scatter_fdp=1.546) ( chemical "Sb" or chemical "SB" ) do (scatter_fp=-0.816) ( chemical "Sb+3" or chemical "SB+3" ) do (scatter_fdp=1.546) ( chemical "Sb+3" or chemical "SB+3" ) do (scatter_fp=-0.816) ( chemical "Sb+5" or chemical "SB+5" ) do (scatter_fdp=1.546) ( chemical "Sb+5" or chemical "SB+5" ) do (scatter_fp=-0.772) ( chemical "Te" or chemical "TE" ) do (scatter_fdp=1.675) ( chemical "Te" or chemical "TE" ) do (scatter_fp=-0.726) ( chemical "I" or chemical "I5U" ) do (scatter_fdp=1.812) ( chemical "I" or chemical "I5U" ) do (scatter_fp=-0.726) ( chemical "I-1" ) do (scatter_fdp=1.812) ( chemical "I-1" ) do (scatter_fp=-0.684) ( chemical "Xe" or chemical "XE" ) do (scatter_fdp=1.958) ( chemical "Xe" or chemical "XE" ) do (scatter_fp=-0.644) ( chemical "Cs" or chemical "CS" ) do (scatter_fdp=2.119) ( chemical "Cs" or chemical "CS" ) do (scatter_fp=-0.644) ( chemical "Cs+1" or chemical "CS+1" ) do (scatter_fdp=2.119) ( chemical "Cs+1" or chemical "CS+1" ) do (scatter_fp=-0.613) ( chemical "Ba" or chemical "BA" ) do (scatter_fdp=2.282) ( chemical "Ba" or chemical "BA" ) do (scatter_fp=-0.613) ( chemical "Ba+2" or chemical "BA+2" ) do (scatter_fdp=2.282) ( chemical "Ba+2" or chemical "BA+2" ) do (scatter_fp=-0.588) ( chemical "La" or chemical "LA" ) do (scatter_fdp=2.452) ( chemical "La" or chemical "LA" ) do (scatter_fp=-0.588) ( chemical "La+3" or chemical "LA+3" ) do (scatter_fdp=2.452) ( chemical "La+3" or chemical "LA+3" ) do (scatter_fp=-0.564) ( chemical "Ce" or chemical "CE" ) do (scatter_fdp=2.632) ( chemical "Ce" or chemical "CE" ) do (scatter_fp=-0.564) ( chemical "Ce+3" or chemical "CE+3" ) do (scatter_fdp=2.632) ( chemical "Ce+3" or chemical "CE+3" ) do (scatter_fp=-0.564) ( chemical "Ce+4" or chemical "CE+4" ) do (scatter_fdp=2.632) ( chemical "Ce+4" or chemical "CE+4" ) do (scatter_fp=-0.53) ( chemical "Pr" or chemical "PR" ) do (scatter_fdp=2.845) ( chemical "Pr" or chemical "PR" ) do (scatter_fp=-0.53) ( chemical "Pr+3" or chemical "PR+3" ) do (scatter_fdp=2.845) ( chemical "Pr+3" or chemical "PR+3" ) do (scatter_fp=-0.53) ( chemical "Pr+4" or chemical "PR+4" ) do (scatter_fdp=2.845) ( chemical "Pr+4" or chemical "PR+4" ) do (scatter_fp=-0.535) ( chemical "Nd" or chemical "ND" ) do (scatter_fdp=3.018) ( chemical "Nd" or chemical "ND" ) do (scatter_fp=-0.535) ( chemical "Nd+3" or chemical "ND+3" ) do (scatter_fdp=3.018) ( chemical "Nd+3" or chemical "ND+3" ) do (scatter_fp=-0.53) ( chemical "Pm" or chemical "PM" ) do (scatter_fdp=3.225) ( chemical "Pm" or chemical "PM" ) do (scatter_fp=-0.53) ( chemical "Pm+3" or chemical "PM+3" ) do (scatter_fdp=3.225) ( chemical "Pm+3" or chemical "PM+3" ) do (scatter_fp=-0.533) ( chemical "Smm" or chemical "SMM" ) do (scatter_fdp=3.442) ( chemical "Smm" or chemical "SMM" ) do (scatter_fp=-0.533) ( chemical "Sm+3" or chemical "SM+3" ) do (scatter_fdp=3.442) ( chemical "Sm+3" or chemical "SM+3" ) do (scatter_fp=-0.542) ( chemical "Eu" or chemical "EU" ) do (scatter_fdp=3.669) ( chemical "Eu" or chemical "EU" ) do (scatter_fp=-0.542) ( chemical "Eu+2" or chemical "EU+2" ) do (scatter_fdp=3.669) ( chemical "Eu+2" or chemical "EU+2" ) do (scatter_fp=-0.542) ( chemical "Eu+3" or chemical "EU+3" ) do (scatter_fdp=3.669) ( chemical "Eu+3" or chemical "EU+3" ) do (scatter_fp=-0.564) ( chemical "Gd" or chemical "GD" ) do (scatter_fdp=3.904) ( chemical "Gd" or chemical "GD" ) do (scatter_fp=-0.564) ( chemical "Gd+3" or chemical "GD+3" ) do (scatter_fdp=3.904) ( chemical "Gd+3" or chemical "GD+3" ) do (scatter_fp=-0.592) ( chemical "Tb" or chemical "TB" ) do (scatter_fdp=4.151) ( chemical "Tb" or chemical "TB" ) do (scatter_fp=-0.591) ( chemical "Tb+3" or chemical "TB+3" ) do (scatter_fdp=4.151) ( chemical "Tb+3" or chemical "TB+3" ) do (scatter_fp=-0.619) ( chemical "Dy" or chemical "DY" ) do (scatter_fdp=4.41) ( chemical "Dy" or chemical "DY" ) do (scatter_fp=-0.619) ( chemical "Dy+3" or chemical "DY+3" ) do (scatter_fdp=4.41) ( chemical "Dy+3" or chemical "DY+3" ) do (scatter_fp=-0.666) ( chemical "Ho" or chemical "HO" ) do (scatter_fdp=4.678) ( chemical "Ho" or chemical "HO" ) do (scatter_fp=-0.666) ( chemical "Ho+3" or chemical "HO+3" ) do (scatter_fdp=4.678) ( chemical "Ho+3" or chemical "HO+3" ) do (scatter_fp=-0.723) ( chemical "Er" or chemical "ER" ) do (scatter_fdp=4.958) ( chemical "Er" or chemical "ER" ) do (scatter_fp=-0.723) ( chemical "Er+3" or chemical "ER+3" ) do (scatter_fdp=4.958) ( chemical "Er+3" or chemical "ER+3" ) do (scatter_fp=-0.795) ( chemical "Tm" or chemical "TM" ) do (scatter_fdp=5.248) ( chemical "Tm" or chemical "TM" ) do (scatter_fp=-0.795) ( chemical "Tm+3" or chemical "TM+3" ) do (scatter_fdp=5.248) ( chemical "Tm+3" or chemical "TM+3" ) do (scatter_fp=-0.884) ( chemical "Yb" or chemical "YB" ) do (scatter_fdp=5.548) ( chemical "Yb" or chemical "YB" ) do (scatter_fp=-0.884) ( chemical "Yb+2" or chemical "YB+2" ) do (scatter_fdp=5.548) ( chemical "Yb+2" or chemical "YB+2" ) do (scatter_fp=-0.884) ( chemical "Yb+3" or chemical "YB+3" ) do (scatter_fdp=5.548) ( chemical "Yb+3" or chemical "YB+3" ) do (scatter_fp=-0.988) ( chemical "Lu" or chemical "LU" ) do (scatter_fdp=5.858) ( chemical "Lu" or chemical "LU" ) do (scatter_fp=-0.988) ( chemical "Lu+3" or chemical "LU+3" ) do (scatter_fdp=5.858) ( chemical "Lu+3" or chemical "LU+3" ) do (scatter_fp=-1.118) ( chemical "Hf" or chemical "HF" ) do (scatter_fdp=6.185) ( chemical "Hf" or chemical "HF" ) do (scatter_fp=-1.118) ( chemical "Hf+4" or chemical "HF+4" ) do (scatter_fdp=6.185) ( chemical "Hf+4" or chemical "HF+4" ) do (scatter_fp=-1.258) ( chemical "Ta" or chemical "TA" ) do (scatter_fdp=6.523) ( chemical "Ta" or chemical "TA" ) do (scatter_fp=-1.258) ( chemical "Ta+5" or chemical "TA+5" ) do (scatter_fdp=6.523) ( chemical "Ta+5" or chemical "TA+5" ) do (scatter_fp=-1.421) ( chemical "W" ) do (scatter_fdp=6.872) ( chemical "W" ) do (scatter_fp=-1.421) ( chemical "W+6" ) do (scatter_fdp=6.872) ( chemical "W+6" ) do (scatter_fp=-1.598) ( chemical "Re" or chemical "RE" ) do (scatter_fdp=7.232) ( chemical "Re" or chemical "RE" ) do (scatter_fp=-1.816) ( chemical "Os" or chemical "OS" ) do (scatter_fdp=7.605) ( chemical "Os" or chemical "OS" ) do (scatter_fp=-1.816) ( chemical "Os+4" or chemical "OS+4" ) do (scatter_fdp=7.605) ( chemical "Os+4" or chemical "OS+4" ) do (scatter_fp=-2.066) ( chemical "Ir" or chemical "IR" ) do (scatter_fdp=7.99) ( chemical "Ir" or chemical "IR" ) do (scatter_fp=-2.066) ( chemical "Ir+3" or chemical "IR+3" ) do (scatter_fdp=7.99) ( chemical "Ir+3" or chemical "IR+3" ) do (scatter_fp=-2.066) ( chemical "Ir+4" or chemical "IR+4" ) do (scatter_fdp=7.99) ( chemical "Ir+4" or chemical "IR+4" ) do (scatter_fp=-2.352) ( chemical "Pt" or chemical "PT" ) do (scatter_fdp=8.388) ( chemical "Pt" or chemical "PT" ) do (scatter_fp=-2.352) ( chemical "Pt+2" or chemical "PT+2" ) do (scatter_fdp=8.388) ( chemical "Pt+2" or chemical "PT+2" ) do (scatter_fp=-2.352) ( chemical "Pt+4" or chemical "PT+4" ) do (scatter_fdp=8.388) ( chemical "Pt+4" or chemical "PT+4" ) do (scatter_fp=-2.688) ( chemical "Au" or chemical "AU" ) do (scatter_fdp=8.798) ( chemical "Au" or chemical "AU" ) do (scatter_fp=-2.688) ( chemical "Au+1" or chemical "AU+1" ) do (scatter_fdp=8.798) ( chemical "Au+1" or chemical "AU+1" ) do (scatter_fp=-2.688) ( chemical "Au+3" or chemical "AU+3" ) do (scatter_fdp=8.798) ( chemical "Au+3" or chemical "AU+3" ) do (scatter_fp=-3.084) ( chemical "Hg" or chemical "HG" ) do (scatter_fdp=9.223) ( chemical "Hg" or chemical "HG" ) do (scatter_fp=-3.084) ( chemical "Hg+1" or chemical "HG+1" ) do (scatter_fdp=9.223) ( chemical "Hg+1" or chemical "HG+1" ) do (scatter_fp=-3.084) ( chemical "Hg+2" or chemical "HG+2" ) do (scatter_fdp=9.223) ( chemical "Hg+2" or chemical "HG+2" ) do (scatter_fp=-3.556) ( chemical "Tl" or chemical "TL" ) do (scatter_fdp=9.659) ( chemical "Tl" or chemical "TL" ) do (scatter_fp=-3.556) ( chemical "Tl+1" or chemical "TL+1" ) do (scatter_fdp=9.659) ( chemical "Tl+1" or chemical "TL+1" ) do (scatter_fp=-3.556) ( chemical "Tl+3" or chemical "TL+3" ) do (scatter_fdp=9.659) ( chemical "Tl+3" or chemical "TL+3" ) do (scatter_fp=-4.133) ( chemical "Pb" or chemical "PB" ) do (scatter_fdp=10.102) ( chemical "Pb" or chemical "PB" ) do (scatter_fp=-4.133) ( chemical "Pb+2" or chemical "PB+2" ) do (scatter_fdp=10.102) ( chemical "Pb+2" or chemical "PB+2" ) do (scatter_fp=-4.133) ( chemical "Pb+4" or chemical "PB+4" ) do (scatter_fdp=10.102) ( chemical "Pb+4" or chemical "PB+4" ) do (scatter_fp=-4.861) ( chemical "Bi" or chemical "BI" ) do (scatter_fdp=10.559) ( chemical "Bi" or chemical "BI" ) do (scatter_fp=-4.861) ( chemical "Bi+3" or chemical "BI+3" ) do (scatter_fdp=10.559) ( chemical "Bi+3" or chemical "BI+3" ) do (scatter_fp=-4.861) ( chemical "Bi+5" or chemical "BI+5" ) do (scatter_fdp=10.559) ( chemical "Bi+5" or chemical "BI+5" ) do (scatter_fp=-5.924) ( chemical "Po" or chemical "PO" ) do (scatter_fdp=11.042) ( chemical "Po" or chemical "PO" ) do (scatter_fp=-7.444) ( chemical "At" or chemical "AT" ) do (scatter_fdp=9.961) ( chemical "At" or chemical "AT" ) do (scatter_fp=-8.862) ( chemical "Rn" or chemical "RN" ) do (scatter_fdp=10.403) ( chemical "Rn" or chemical "RN" ) do (scatter_fp=-7.912) ( chemical "Fr" or chemical "FR" ) do (scatter_fdp=7.754) ( chemical "Fr" or chemical "FR" ) do (scatter_fp=-7.62) ( chemical "Ra" or chemical "RA" ) do (scatter_fdp=8.105) ( chemical "Ra" or chemical "RA" ) do (scatter_fp=-7.62) ( chemical "Ra+2" or chemical "RA+2" ) do (scatter_fdp=8.105) ( chemical "Ra+2" or chemical "RA+2" ) do (scatter_fp=-7.725) ( chemical "Ac" or chemical "AC" ) do (scatter_fdp=8.472) ( chemical "Ac" or chemical "AC" ) do (scatter_fp=-7.725) ( chemical "Ac+3" or chemical "AC+3" ) do (scatter_fdp=8.472) ( chemical "Ac+3" or chemical "AC+3" ) do (scatter_fp=-8.127) ( chemical "Th" or chemical "TH" ) do (scatter_fdp=8.87) ( chemical "Th" or chemical "TH" ) do (scatter_fp=-8.127) ( chemical "Th+4" or chemical "TH+4" ) do (scatter_fdp=8.87) ( chemical "Th+4" or chemical "TH+4" ) do (scatter_fp=-8.96) ( chemical "Pa" or chemical "PA" ) do (scatter_fdp=9.284) ( chemical "Pa" or chemical "PA" ) do (scatter_fp=-10.673) ( chemical "U" ) do (scatter_fdp=9.654) ( chemical "U" ) do (scatter_fp=-10.673) ( chemical "U+3" ) do (scatter_fdp=9.654) ( chemical "U+3" ) do (scatter_fp=-10.673) ( chemical "U+4" ) do (scatter_fdp=9.654) ( chemical "U+4" ) do (scatter_fp=-10.673) ( chemical "U+6" ) do (scatter_fdp=9.654) ( chemical "U+6" ) do (scatter_fp=-11.158) ( chemical "Npp" or chemical "NPP" ) do (scatter_fdp=4.148) ( chemical "Npp" or chemical "NPP" ) do (scatter_fp=-11.158) ( chemical "Np+3" or chemical "NP+3" ) do (scatter_fdp=4.148) ( chemical "Np+3" or chemical "NP+3" ) do (scatter_fp=-11.158) ( chemical "Np+4" or chemical "NP+4" ) do (scatter_fdp=4.148) ( chemical "Np+4" or chemical "NP+4" ) do (scatter_fp=-11.158) ( chemical "Np+6" or chemical "NP+6" ) do (scatter_fdp=4.148) ( chemical "Np+6" or chemical "NP+6" ) do (scatter_fp=-9.725) ( chemical "Pu" or chemical "PU" ) do (scatter_fdp=4.33) ( chemical "Pu" or chemical "PU" ) do (scatter_fp=-9.725) ( chemical "Pu+3" or chemical "PU+3" ) do (scatter_fdp=4.33) ( chemical "Pu+3" or chemical "PU+3" ) do (scatter_fp=-9.725) ( chemical "Pu+4" or chemical "PU+4" ) do (scatter_fdp=4.33) ( chemical "Pu+4" or chemical "PU+4" ) do (scatter_fp=-9.725) ( chemical "Pu+6" or chemical "PU+6" ) do (scatter_fdp=4.33) ( chemical "Pu+6" or chemical "PU+6" ) do (scatter_fp=-8.926) ( chemical "Am" or chemical "AM" ) do (scatter_fdp=4.511) ( chemical "Am" or chemical "AM" ) do (scatter_fp=-8.416) ( chemical "Cm" or chemical "CM" ) do (scatter_fdp=4.697) ( chemical "Cm" or chemical "CM" ) do (scatter_fp=-7.99) ( chemical "Bk" or chemical "BK" ) do (scatter_fdp=4.908) ( chemical "Bk" or chemical "BK" ) do (scatter_fp=-7.683) ( chemical "Cff" or chemical "CFF" ) do (scatter_fdp=5.107) ( chemical "Cff" or chemical "CFF" ) set message=$message_old_amolib echo=$echo_old_amolib end