Hello,
I am a new Amber users and I am trying to use Amber and Amoeba force
field to study a simply solution of different sodium salt. I have same
problem to create the initial configuration and topology.
I am using sleap and I have used the following line commands
>source leaprc.amoeba
>loadoff ions08.lib
and I have loaded the force field from amoeba.prm instead of
amoebapro.prm because in amoebapro.prm ions like I-, Br- are not defined.
When I digit
>loadamoebaparams amoeba.prm
I have the following error
read amoeba torsion
Error: can not get bond for the given two atoms: 26 28
I have tried to change the force field, also removing some part,
without any success.
Here below I will report the file amoeba.prm
Thank you for any help or suggestions
##############################
## ##
## Force Field Definition ##
## ##
##############################
forcefield AMOEBA
bond-cubic -2.55
bond-quartic 3.793125
angle-cubic -0.014
angle-quartic 0.000056
angle-pentic -0.0000007
angle-sextic 0.000000022
opbendtype ALLINGER
opbend-cubic -0.014
opbend-quartic 0.000056
opbend-pentic -0.0000007
opbend-sextic 0.000000022
torsionunit 0.5
vdwtype BUFFERED-14-7
radiusrule CUBIC-MEAN
radiustype R-MIN
radiussize DIAMETER
epsilonrule HHG
dielectric 1.0
polarization MUTUAL
vdw-13-scale 0.0
vdw-14-scale 1.0
vdw-15-scale 1.0
mpole-12-scale 0.0
mpole-13-scale 0.0
mpole-14-scale 0.4
mpole-15-scale 0.8
polar-12-scale 0.0
polar-13-scale 0.0
polar-14-scale 1.0
polar-15-scale 1.0
direct-11-scale 0.0
direct-12-scale 1.0
direct-13-scale 1.0
direct-14-scale 1.0
mutual-11-scale 1.0
mutual-12-scale 1.0
mutual-13-scale 1.0
mutual-14-scale 1.0
#############################
## ##
## Literature References ##
## ##
#############################
P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Intermolecular
Potentials for Small Organic Molecules", in preparation.
J. W. Ponder and D. A. Case, "Force Fields for Protein Simulation",
Adv. Prot. Chem., 66, 27-85 (2003)
P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Water Model for
Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947 (2003)
P. Ren and J. W. Ponder, "A Consistent Treatment of Inter- and
Intramolecular Polarization in Molecular Mechanics Calculations",
J. Comput. Chem., 23, 1497-1506 (2002)
#############################
## ##
## Atom Type Definitions ##
## ##
#############################
atom 1 1 He "Helium Atom He" 2 4.003 0
atom 2 2 Ne "Neon Atom Ne" 10 20.179 0
atom 3 3 Ar "Argon Atom Ar" 18 39.948 0
atom 4 4 Kr "Krypton Atom Kr" 36 83.800 0
atom 5 5 Xe "Xenon Atom Xe" 54 131.290 0
atom 6 6 Li+ "Lithium Ion Li+" 3 6.941 0
atom 7 7 Na+ "Sodium Ion Na+" 11 22.990 0
atom 8 8 K+ "Potassium Ion K+" 19 39.098 0
atom 9 9 Rb+ "Rubidium Ion Rb+" 37 85.468 0
atom 10 10 Cs+ "Cesium Ion Cs+" 55 132.905 0
atom 11 11 Mg+ "Magnesium Ion Mg+2" 12 24.305 0
atom 12 12 Ca+ "Calcium Ion Ca+2" 20 40.078 0
atom 13 13 F- "Fluoride Ion F-" 9 18.998 0
atom 14 14 Cl- "Chloride Ion Cl-" 17 35.453 0
atom 15 15 Br- "Bromide Ion Br-" 35 79.904 0
atom 16 16 I- "Iodide Ion I-" 53 126.904 0
atom 17 17 B "Tetrafluoroborate B" 5 10.810 4
atom 18 18 F "Tetrafluoroborate F" 9 18.998 1
atom 19 19 P "Hexafluorophosphate P" 15 30.974 6
atom 20 20 F "Hexafluorophosphate F" 9 18.998 1
atom 21 21 N "Dinitrogen N2" 7 14.007 1
atom 22 22 C "Methane CH4" 6 12.011 4
atom 23 23 H "Methane H4C" 1 1.008 1
atom 24 24 C "Ethane CH3" 6 12.011 4
atom 25 25 H "Ethane H3C" 1 1.008 1
atom 26 24 C "Alkane CH3-" 6 12.011 4
atom 27 25 H "Alkane H3C-" 1 1.008 1
atom 28 26 C "Alkane -CH2-" 6 12.011 4
atom 29 27 H "Alkane -H2C-" 1 1.008 1
atom 30 28 C "Alkane >CH-" 6 12.011 4
atom 31 29 H "Alkane -HC<" 1 1.008 1
atom 32 30 C "Alkane >C<" 6 12.011 4
atom 33 31 O "Water O" 8 15.999 2
atom 34 32 H "Water H2O" 1 1.008 1
atom 35 33 C "Methanol CH3" 6 12.011 4
atom 36 34 H "Methanol H3C" 1 1.008 1
atom 37 35 O "Methanol O" 8 15.999 2
atom 38 36 H "Methanol HO" 1 1.008 1
atom 39 37 C "Ethanol CH3" 6 12.011 4
atom 40 38 H "Ethanol H3C" 1 1.008 1
atom 41 37 C "Ethanol CH2" 6 12.011 4
atom 42 34 H "Ethanol H2C" 1 1.008 1
atom 43 35 O "Ethanol O" 8 15.999 2
atom 44 36 H "Ethanol HO" 1 1.008 1
atom 45 37 C "Propanol CH3" 6 12.011 4
atom 46 38 H "Propanol H3C" 1 1.008 1
atom 47 37 C "Propanol Me-CH2" 6 12.011 4
atom 48 39 H "Propanol Me-CH2" 1 1.008 1
atom 49 37 C "isoPropanol CH3" 6 12.011 4
atom 50 38 H "isoPropanol H3C" 1 1.008 1
atom 51 40 C "isoPropanol >CH-" 6 12.011 4
atom 52 34 H "isoPropanol >CH-" 1 1.008 1
atom 53 35 O "isoPropanol O" 8 15.999 2
atom 54 36 H "isoPropanol HO" 1 1.008 1
atom 55 35 O "Methyl Ether O" 8 15.999 2
atom 56 37 C "Methyl Ether CH3" 6 12.011 4
atom 57 41 H "Methyl Ether H3C" 1 1.008 1
atom 58 42 N "Ammonia N" 7 13.007 4
atom 59 43 H "Ammonia H3N" 1 1.008 1
atom 60 44 M "Amine Lone Pair" 0 1.000 1
atom 61 45 N "Ammonium Ion N+" 7 14.007 4
atom 62 46 H "Ammonium Ion H4N+" 1 1.008 1
atom 63 37 C "Methyl Amine CH3" 6 12.011 4
atom 64 47 H "Methyl Amine H3C" 1 1.008 1
atom 65 48 N "Methyl Amine N" 7 13.007 4
atom 66 49 H "Methyl Amine H2N" 1 1.008 1
atom 67 37 C "Ethyl Amine CH3" 6 12.011 4
atom 68 38 H "Ethyl Amine H3C" 1 1.008 1
atom 69 37 C "Ethyl Amine CH2" 6 12.011 4
atom 70 47 H "Ethyl Amine H2C" 1 1.008 1
atom 71 48 N "Ethyl Amine N" 7 13.007 4
atom 72 49 H "Ethyl Amine H2N" 1 1.008 1
atom 73 37 C "Propyl Amine CH3" 6 12.011 4
atom 74 38 H "Propyl Amine H3C" 1 1.008 1
atom 75 37 C "Propyl Amine Me-CH2" 6 12.011 4
atom 76 39 H "Propyl Amine Me-CH2" 1 1.008 1
atom 77 37 C "Dimethyl Amine CH3" 6 12.011 4
atom 78 47 H "Dimethyl Amine H3C" 1 1.008 1
atom 79 48 N "Dimethyl Amine N" 7 13.007 4
atom 80 49 H "Dimethyl Amine HN" 1 1.008 1
atom 81 37 C "Trimethyl Amine CH3" 6 12.011 4
atom 82 47 H "Trimethyl Amine H3C" 1 1.008 1
atom 83 48 N "Trimethyl Amine N" 7 13.007 4
atom 84 37 C "Pyrrolidine C-CH2-C" 6 12.011 4
atom 85 50 H "Pyrrolidine C-CH2-C" 1 1.008 1
atom 86 37 C "Pyrrolidine CH2-N" 6 12.011 4
atom 87 50 H "Pyrrolidine H2C-N" 1 1.008 1
atom 88 48 N "Pyrrolidine N" 7 13.007 4
atom 89 49 H "Pyrrolidine HN" 1 1.008 1
atom 90 37 C "NMePyrrolidine CH2-N" 6 12.011 4
atom 91 50 H "NMePyrrolidine H2C-N" 1 1.008 1
atom 92 37 C "NMePyrrolidine CH2<" 6 12.011 4
atom 93 50 H "NMePyrrolidine H2C<" 1 1.008 1
atom 94 48 N "NMePyrrolidine N" 7 13.007 4
atom 95 37 C "NMePyrrolidine CH3-N" 6 12.011 4
atom 96 39 H "NMePyrrolidine H3C-N" 1 1.008 1
atom 97 51 C "Formamide C=O" 6 12.011 3
atom 98 52 H "Formamide HCO" 1 1.008 1
atom 99 53 O "Formamide O" 8 15.999 1
atom 100 54 N "Formamide N" 7 14.007 3
atom 101 55 H "Formamide H2N" 1 1.008 1
atom 102 51 C "Acetamide C=O" 6 12.011 3
atom 103 53 O "Acetamide O" 8 15.999 1
atom 104 54 N "Acetamide N" 7 14.007 3
atom 105 55 H "Acetamide H2N" 1 1.008 1
atom 106 37 C "Acetamide CH3" 6 12.011 4
atom 107 56 H "Acetamide H3C" 1 1.008 1
atom 108 37 C "Propamide CH3" 6 12.011 4
atom 109 38 H "Propamide H3C" 1 1.008 1
atom 110 37 C "Propamide Me-CH2" 6 12.011 4
atom 111 39 H "Propamide Me-CH2" 1 1.008 1
atom 112 51 C "NMeFormamide C=O" 6 12.011 3
atom 113 52 H "NMeFormamide HCO" 1 1.008 1
atom 114 53 O "NMeFormamide O" 8 15.999 1
atom 115 54 N "NMeFormamide N" 7 14.007 3
atom 116 55 H "NMeFormamide HN" 1 1.008 1
atom 117 37 C "NMeFormamide CH3" 6 12.011 4
atom 118 57 H "NMeFormamide H3C" 1 1.008 1
atom 119 37 C "NEtFormamide CH2-N" 6 12.011 4
atom 120 37 C "NEtFormamide CH3-" 6 12.011 4
atom 121 38 H "NEtFormamide H3C" 1 1.008 1
atom 122 51 C "NMeAcetamide C=O" 6 12.011 3
atom 123 53 O "NMeAcetamide O" 8 15.999 1
atom 124 54 N "NMeAcetamide N" 7 14.007 3
atom 125 55 H "NMeAcetamide HN" 1 1.008 1
atom 126 37 C "NMeAcetamide CH3-N" 6 12.011 4
atom 127 57 H "NMeAcetamide H3C-N" 1 1.008 1
atom 128 37 C "NMeAcetamide CH3-C" 6 12.011 4
atom 129 56 H "NMeAcetamide H3C-C" 1 1.008 1
atom 130 51 C "DiMeFormamide C=O" 6 12.011 3
atom 131 52 H "DiMeFormamide HCO" 1 1.008 1
atom 132 53 O "DiMeFormamide O" 8 15.999 1
atom 133 54 N "DiMeFormamide N" 7 14.007 3
atom 134 37 C "DiMeFormamide CH3" 6 12.011 4
atom 135 57 H "DiMeFormamide H3C" 1 1.008 1
atom 136 51 C "DiMeAcetamide C=O" 6 12.011 3
atom 137 53 O "DiMeAcetamide O" 8 15.999 1
atom 138 54 N "DiMeAcetamide N" 7 14.007 3
atom 139 37 C "DiMeAcetamide CH3-N" 6 12.011 4
atom 140 57 H "DiMeAcetamide H3C-N" 1 1.008 1
atom 141 37 C "DiMeAcetamide CH3-C" 6 12.011 4
atom 142 56 H "DiMeAcetamide H3C-C" 1 1.008 1
atom 143 58 O "Formic Acid OH" 8 15.999 2
atom 144 59 H "Formic Acid HO" 1 1.008 1
atom 145 60 C "Formic Acid C=O" 6 12.011 3
atom 146 53 O "Formic Acid O=C" 8 15.999 1
atom 147 61 H "Formic Acid HC=O" 1 1.008 1
atom 148 58 O "Acetic Acid OH" 8 15.999 2
atom 149 59 H "Acetic Acid HO" 1 1.008 1
atom 150 60 C "Acetic Acid C=O" 6 12.011 3
atom 151 53 O "Acetic Acid O=C" 8 15.999 1
atom 152 37 C "Acetic Acid CH3" 6 12.011 4
atom 153 62 H "Acetic Acid H3C" 1 1.008 1
atom 154 60 C "Formaldehyde C=O" 6 12.011 3
atom 155 53 O "Formaldehyde O=C" 8 15.999 1
atom 156 61 H "Formaldehyde HC=O" 1 1.008 1
atom 157 60 C "Acetaldehyde C=O" 6 12.011 3
atom 158 53 O "Acetaldehyde O=C" 8 15.999 1
atom 159 37 C "Acetaldehyde CH3" 6 12.011 4
atom 160 62 H "Acetaldehyde H3C" 1 1.008 1
atom 161 61 H "Acetaldehyde HC=O" 1 1.008 1
atom 162 63 S "Hydrogen Sulfide S" 16 32.066 2
atom 163 64 H "Hydrogen Sulfide H2S" 1 1.008 1
atom 164 60 C "Methyl Sulfide CH3" 6 12.011 4
atom 165 65 H "Methyl Sulfide H3C" 1 1.008 1
atom 166 66 S "Methyl Sulfide S" 16 32.066 2
atom 167 67 H "Methyl Sulfide HS" 1 1.008 1
atom 168 66 S "DiMe Sulfide S" 16 32.066 2
atom 169 60 C "DiMe Sulfide CH3" 6 12.011 4
atom 170 65 H "DiMe Sulfide H3C" 1 1.008 1
atom 171 66 S "DiMe Disulfide S" 16 32.066 2
atom 172 60 C "DiMe Disulfide CH3" 6 12.011 4
atom 173 65 H "DiMe Disulfide H3C" 1 1.008 1
atom 174 68 C "Ethyl Sulfide CH3" 6 12.011 4
atom 175 69 H "Ethyl Sulfide H3C" 1 1.008 1
atom 176 60 C "Ethyl Sulfide CH2" 6 12.011 4
atom 177 65 H "Ethyl Sulfide H2C" 1 1.008 1
atom 178 66 S "Ethyl Sulfide S" 16 32.066 2
atom 179 67 H "Ethyl Sulfide HS" 1 1.008 1
atom 180 68 C "MeEt Sulfide CH3-C" 6 12.011 4
atom 181 69 H "MeEt Sulfide H3C-C" 1 1.008 1
atom 182 60 C "MeEt Sulfide CH2-S" 6 12.011 4
atom 183 65 H "MeEt Sulfide CH2-S" 1 1.008 1
atom 184 66 S "MeEt Sulfide S" 16 32.066 2
atom 185 60 C "MeEt Sulfide CH3-S" 6 12.011 4
atom 186 65 H "MeEt Sulfide H3C-S" 1 1.008 1
atom 187 37 C "Methyl Sulfonate CH3" 6 12.011 4
atom 188 70 H "Methyl Sulfonate H3C" 1 1.008 1
atom 189 71 S "Methyl Sulfonate SO3-" 16 32.066 4
atom 190 72 O "Methyl Sulfonate SO3-" 8 15.999 1
atom 191 37 C "Ethyl Sulfonate CH3" 6 12.011 4
atom 192 38 H "Ethyl Sulfonate H3C" 1 1.008 1
atom 193 37 C "Ethyl Sulfonate CH2" 6 12.011 4
atom 194 70 H "Ethyl Sulfonate H2C" 1 1.008 1
atom 195 71 S "Ethyl Sulfonate SO3-" 16 32.066 4
atom 196 72 O "Ethyl Sulfonate SO3-" 8 15.999 1
atom 197 37 C "Propyl Sulfonate CH3" 6 12.011 4
atom 198 38 H "Propyl Sulfonate H3C" 1 1.008 1
atom 199 37 C "Propyl Sulfonate Me-CH2" 6 12.011 4
atom 200 39 H "Propyl Sulfonate Me-CH2" 1 1.008 1
atom 201 73 C "Tricyanomethide >C-" 6 12.011 3
atom 202 74 C "Tricyanomethide CN" 6 12.011 2
atom 203 75 N "Tricyanomethide CN" 7 14.007 1
atom 204 76 C "Benzene C" 6 12.011 3
atom 205 77 H "Benzene HC" 1 1.008 1
atom 206 78 C "Ethylbenzene C1-CH2" 6 12.011 3
atom 207 78 C "Ethylbenzene C2" 6 12.011 3
atom 208 78 C "Ethylbenzene C3" 6 12.011 3
atom 209 78 C "Ethylbenzene C4" 6 12.011 3
atom 210 79 H "Ethylbenzene H2" 1 1.008 1
atom 211 79 H "Ethylbenzene H3" 1 1.008 1
atom 212 79 H "Ethylbenzene H4" 1 1.008 1
atom 213 37 C "Ethylbenzene CH2" 6 12.011 4
atom 214 38 H "Ethylbenzene H2C" 1 1.008 1
atom 215 37 C "Ethylbenzene CH3" 6 12.011 4
atom 216 38 H "Ethylbenzene H3C" 1 1.008 1
atom 217 78 C "Phenol C1-OH" 6 12.011 3
atom 218 78 C "Phenol C2" 6 12.011 3
atom 219 78 C "Phenol C3" 6 12.011 3
atom 220 78 C "Phenol C4" 6 12.011 3
atom 221 79 H "Phenol H2" 1 1.008 1
atom 222 79 H "Phenol H3" 1 1.008 1
atom 223 79 H "Phenol H4" 1 1.008 1
atom 224 35 O "Phenol HO" 8 15.999 2
atom 225 36 H "Phenol HO" 1 1.008 1
atom 226 78 C "Toluene C1-CH3" 6 12.011 3
atom 227 78 C "Toluene C2" 6 12.011 3
atom 228 78 C "Toluene C3" 6 12.011 3
atom 229 78 C "Toluene C4" 6 12.011 3
atom 230 79 H "Toluene H2" 1 1.008 1
atom 231 79 H "Toluene H3" 1 1.008 1
atom 232 79 H "Toluene H4" 1 1.008 1
atom 233 37 C "Toluene CH3" 6 12.011 4
atom 234 38 H "Toluene H3C" 1 1.008 1
atom 235 78 C "p-Cresol C1-CH3" 6 12.011 3
atom 236 78 C "p-Cresol C2" 6 12.011 3
atom 237 78 C "p-Cresol C3" 6 12.011 3
atom 238 78 C "p-Cresol C4-OH" 6 12.011 3
atom 239 79 H "p-Cresol H2" 1 1.008 1
atom 240 79 H "p-Cresol H3" 1 1.008 1
atom 241 37 C "p-Cresol CH3" 6 12.011 4
atom 242 38 H "p-Cresol H3C" 1 1.008 1
atom 243 35 O "p-Cresol OH" 8 15.999 2
atom 244 36 H "p-Cresol HO" 1 1.008 1
atom 245 80 N "Imidazole NH" 7 14.007 3
atom 246 43 H "Imidazole HN" 1 1.008 1
atom 247 81 C "Imidazole N-C-N" 6 12.011 3
atom 248 82 H "Imidazole HC" 1 1.008 1
atom 249 80 N "Imidazole N=C-" 7 14.007 2
atom 250 81 C "Imidazole C-N=C" 6 12.011 3
atom 251 82 H "Imidazole HC" 1 1.008 1
atom 252 81 C "Imidazole C-NH-" 6 12.011 3
atom 253 82 H "Imidazole HC" 1 1.008 1
atom 254 37 C "Ethylimidazole CH2" 6 12.011 4
atom 255 38 H "Ethylimidazole H2C" 1 1.008 1
atom 256 37 C "Ethylimidazole CH3" 6 12.011 4
atom 257 38 H "Ethylimidazole H3C" 1 1.008 1
atom 258 80 N "Ethylimidazole ND" 7 14.007 3
atom 259 43 H "Ethylimidazole HND" 1 1.008 1
atom 260 81 C "Ethylimidazole CE" 6 12.011 3
atom 261 82 H "Ethylimidazole HCE" 1 1.008 1
atom 262 80 N "Ethylimidazole NE" 7 14.007 3
atom 263 43 H "Ethylimidazole HNE" 1 1.008 1
atom 264 81 C "Ethylimidazole CD" 6 12.011 3
atom 265 82 H "Ethylimidazole HCD" 1 1.008 1
atom 266 81 C "Ethylimidazole CG" 6 12.011 3
atom 267 80 N "Indole N" 7 14.007 3
atom 268 43 H "Indole HN" 6 1.008 1
atom 269 83 C "Indole C1" 6 12.011 3
atom 270 83 C "Indole C2" 6 12.011 3
atom 271 83 C "Indole C3" 6 12.011 3
atom 272 83 C "Indole C4" 6 12.011 3
atom 273 83 C "Indole C5" 6 12.011 3
atom 274 83 C "Indole C6" 6 12.011 3
atom 275 83 C "Indole C7" 6 12.011 3
atom 276 83 C "Indole C8" 6 12.011 3
atom 277 77 H "Indole HC2" 1 1.008 1
atom 278 77 H "Indole HC4" 1 1.008 1
atom 279 77 H "Indole HC5" 1 1.008 1
atom 280 77 H "Indole HC6" 1 1.008 1
atom 281 77 H "Indole HC7" 1 1.008 1
atom 282 77 H "Indole HC8" 1 1.008 1
atom 283 80 N "3-Ethylindole N" 7 14.007 3
atom 284 43 H "3-Ethylindole HN" 1 1.008 1
atom 285 83 C "3-Ethylindole C2" 6 12.011 3
atom 286 83 C "3-Ethylindole C3" 6 12.011 3
atom 287 83 C "3-Ethylindole C4" 6 12.011 3
atom 288 83 C "3-Ethylindole C5" 6 12.011 3
atom 289 83 C "3-Ethylindole C6" 6 12.011 3
atom 290 83 C "3-Ethylindole C7" 6 12.011 3
atom 291 83 C "3-Ethylindole C8" 6 12.011 3
atom 292 83 C "3-Ethylindole C9" 6 12.011 3
atom 293 77 H "3-Ethylindole HC2" 1 1.008 1
atom 294 77 H "3-Ethylindole HC4" 1 1.008 1
atom 295 77 H "3-Ethylindole HC5" 1 1.008 1
atom 296 77 H "3-Ethylindole HC6" 1 1.008 1
atom 297 77 H "3-Ethylindole HC7" 1 1.008 1
atom 298 84 C "3-Ethylindole CH2" 6 12.011 4
atom 299 38 H "3-Ethylindole H2C" 1 1.008 1
atom 300 84 C "3-Ethylindole CH3" 6 12.011 4
atom 301 38 H "3-Ethylindole H3C" 1 1.008 1
atom 302 80 N "3-Formylindole N" 7 14.007 3
atom 303 43 H "3-Formylindole HN" 1 1.008 1
atom 304 83 C "3-Formylindole C2" 6 12.011 3
atom 305 83 C "3-Formylindole C3" 6 12.011 3
atom 306 83 C "3-Formylindole C4" 6 12.011 3
atom 307 83 C "3-Formylindole C5" 6 12.011 3
atom 308 83 C "3-Formylindole C6" 6 12.011 3
atom 309 83 C "3-Formylindole C7" 6 12.011 3
atom 310 83 C "3-Formylindole C8" 6 12.011 3
atom 311 83 C "3-Formylindole C9" 6 12.011 3
atom 312 77 H "3-Formylindole HC2" 1 1.008 1
atom 313 77 H "3-Formylindole HC4" 1 1.008 1
atom 314 77 H "3-Formylindole HC5" 1 1.008 1
atom 315 77 H "3-Formylindole HC6" 1 1.008 1
atom 316 77 H "3-Formylindole HC7" 1 1.008 1
atom 317 51 C "3-Formylindole C=O" 6 12.011 3
atom 318 85 O "3-Formylindole O=C" 8 15.999 1
atom 319 61 H "3-Formylindole HC=O" 1 1.008 1
atom 320 86 N "Benzamidine N" 7 14.007 3
atom 321 87 H "Benzamidine HN" 1 1.008 1
atom 322 88 C "Benzamidine N-C-N" 6 12.011 3
atom 323 78 C "Benzamidine C1-CN2" 6 12.011 3
atom 324 78 C "Benzamidine C2" 6 12.011 3
atom 325 78 C "Benzamidine C3" 6 12.011 3
atom 326 78 C "Benzamidine C4" 6 12.011 3
atom 327 79 H "Benzamidine H2" 1 1.008 1
atom 328 79 H "Benzamidine H3" 1 1.008 1
atom 329 79 H "Benzamidine H4" 1 1.008 1
atom 330 89 N "Pyridinium N" 7 14.007 3
atom 331 76 C "Pyridinium C2" 6 12.011 3
atom 332 76 C "Pyridinium C3" 6 12.011 3
atom 333 76 C "Pyridinium C4" 6 12.011 3
atom 334 90 H "Pyridinium HN" 1 1.008 1
atom 335 77 H "Pyridinium H2" 1 1.008 1
atom 336 77 H "Pyridinium H3" 1 1.008 1
atom 337 77 H "Pyridinium H4" 1 1.008 1
################################
## ##
## Van der Waals Parameters ##
## ##
################################
vdw 1 2.990 0.0080
vdw 2 3.150 0.0730
vdw 3 3.820 0.2600
vdw 4 4.090 0.3590
vdw 5 4.370 0.4980
vdw 6 2.380 0.0800
vdw 7 3.020 0.2600
vdw 8 3.710 0.3500
vdw 9 4.140 0.4400
vdw 10 4.370 0.5300
vdw 11 2.550 0.8500
vdw 12 3.150 1.6000
vdw 13 3.400 0.2500
vdw 14 4.130 0.3400
vdw 15 4.380 0.4300
vdw 16 4.660 0.5200
vdw 17 3.900 0.1000
vdw 18 3.220 0.1200
vdw 19 4.530 0.3500
vdw 20 3.220 0.1200
vdw 21 3.710 0.0800 0.99
vdw 22 3.780 0.1010
vdw 23 2.900 0.0220 0.90
vdw 24 3.820 0.1010
vdw 25 2.960 0.0240 0.92
vdw 26 3.820 0.1010
vdw 27 2.980 0.0240 0.94
vdw 28 3.650 0.1010
vdw 29 2.940 0.0260 0.91
vdw 30 3.600 0.1040
vdw 31 3.405 0.1100
vdw 32 2.655 0.0135 0.91
vdw 33 3.840 0.1010
vdw 34 2.980 0.0240 0.94
vdw 35 3.405 0.1100
vdw 36 2.655 0.0135 0.91
vdw 37 3.820 0.1010
vdw 38 2.980 0.0240 0.92
vdw 39 2.960 0.0240 0.92
vdw 40 3.650 0.1010
vdw 41 2.980 0.0240 0.96
vdw 42 3.710 0.1050
vdw 43 2.700 0.0200 0.91
vdw 44 0.000 0.0000
vdw 45 3.710 0.1050
vdw 46 2.480 0.0115 0.90
vdw 47 2.910 0.0240 0.91
vdw 48 3.710 0.1050
vdw 49 2.700 0.0200 0.91
vdw 50 2.960 0.0220 0.92
vdw 51 3.820 0.1060
vdw 52 2.800 0.0260 0.91
vdw 53 3.300 0.1120
vdw 54 3.710 0.1100
vdw 55 2.590 0.0220 0.90
vdw 56 2.950 0.0260 0.91
vdw 57 2.930 0.0260 0.91
vdw 58 3.405 0.1100
vdw 59 2.655 0.0150 0.91
vdw 60 3.820 0.1060
vdw 61 2.920 0.0300 0.92
vdw 62 2.980 0.0240 0.94
vdw 63 3.920 0.3750
vdw 64 3.010 0.0250
vdw 65 2.910 0.0330 0.90
vdw 66 3.910 0.3850
vdw 67 3.000 0.0265 0.98
vdw 68 3.820 0.1040
vdw 69 2.980 0.0240 0.92
vdw 70 2.910 0.0330 0.90
vdw 71 3.910 0.3850
vdw 72 3.510 0.1120
vdw 73 3.820 0.1060
vdw 74 3.820 0.1060
vdw 75 3.690 0.1100
vdw 76 3.800 0.0890
vdw 77 2.980 0.0260 0.92
vdw 78 3.800 0.0890
vdw 79 2.980 0.0260 0.92
vdw 80 3.710 0.1050
vdw 81 3.780 0.1010
vdw 82 3.000 0.0240 0.94
vdw 83 3.800 0.1010
vdw 84 3.820 0.1040
vdw 85 3.300 0.1140
vdw 86 3.710 0.1100
vdw 87 2.590 0.0220 0.90
vdw 88 3.650 0.1010
vdw 89 3.710 0.1050
vdw 90 2.700 0.0200 0.91
##################################
## ##
## Bond Stretching Parameters ##
## ##
##################################
bond 17 18 320.0 1.3900
bond 19 20 350.0 1.6260
bond 21 21 1613.0 1.0980
bond 22 23 341.0 1.1020
bond 24 24 323.0 1.5247
bond 24 25 341.0 1.1020
bond 24 26 323.0 1.5247
bond 24 28 323.0 1.5247
bond 26 26 323.0 1.5247
bond 26 27 341.0 1.1120
bond 28 29 341.0 1.1120
bond 31 32 529.6 0.9572
bond 33 34 341.0 1.1120
bond 33 35 410.1 1.4130
bond 34 37 341.0 1.1120
bond 34 40 341.0 1.1120
bond 35 36 548.9 0.9470
bond 35 37 410.1 1.4130
bond 35 40 410.1 1.4130
bond 35 78 431.6 1.3550
bond 37 37 323.0 1.5247
bond 37 38 341.0 1.1120
bond 37 39 341.0 1.1120
bond 37 40 323.0 1.5247
bond 37 41 341.0 1.1120
bond 37 47 341.0 1.1120
bond 37 48 381.3 1.4480
bond 37 50 341.0 1.1120
bond 37 51 345.3 1.5090
bond 37 54 374.8 1.4460
bond 37 57 341.0 1.1120
bond 37 56 341.0 1.1120
bond 37 60 345.3 1.5090
bond 37 62 341.0 1.1120
bond 37 70 341.0 1.1120
bond 37 71 220.0 1.8015
bond 37 78 453.2 1.4990
bond 37 81 453.2 1.4930
bond 38 84 341.0 1.1120
bond 42 43 461.9 1.0150
bond 42 44 461.9 0.3000
bond 43 80 461.9 1.0150
bond 43 80 467.6 1.0300
bond 44 48 461.9 0.3000
bond 44 80 461.9 0.3000
bond 45 46 461.9 1.0150
bond 48 49 461.9 1.0150
bond 51 52 314.4 1.1180
bond 51 53 661.8 1.2255
bond 51 54 482.0 1.3310
bond 51 61 314.4 1.0907
bond 51 83 345.3 1.5090
bond 51 85 705.0 1.2053
bond 53 60 705.0 1.2255
bond 54 55 487.0 1.0280
bond 58 59 514.4 0.9737
bond 58 60 431.6 1.3498
bond 60 61 314.4 1.0907
bond 60 65 341.0 1.1120
bond 60 66 215.8 1.8050
bond 60 68 323.0 1.5247
bond 63 64 278.4 1.3420
bond 66 66 188.5 2.0190
bond 66 67 278.4 1.3420
bond 68 69 341.0 1.1120
bond 71 72 570.0 1.4780
bond 73 74 420.0 1.4065
bond 74 75 1110.0 1.1530
bond 76 76 471.9 1.3820
bond 76 77 370.5 1.0790
bond 76 89 653.9 1.3550
bond 77 83 370.5 1.1010
bond 78 78 471.9 1.3887
bond 78 79 370.5 1.1000
bond 78 88 323.0 1.5250
bond 80 81 653.9 1.3450
bond 80 83 653.9 1.3550
bond 80 84 381.3 1.4480
bond 81 81 539.6 1.3520
bond 81 82 370.5 1.0810
bond 83 83 471.9 1.3887
bond 83 84 345.3 1.5090
bond 84 84 323.0 1.5247
bond 86 87 487.0 1.0280
bond 86 88 491.4 1.3250
bond 89 90 467.6 1.0300
################################
## ##
## Angle Bending Parameters ##
## ##
################################
angle 18 17 18 65.00 109.47
anglef 20 19 20 40.00 180.00 4.0
angle 23 22 23 39.57 109.47
angle 24 24 25 42.44 109.80 109.31 110.70
angle 25 24 25 39.57 107.60 107.80 109.47
angle 25 24 26 42.44 109.80 109.31 110.70
angle 25 24 28 42.00 110.70
angle 24 26 26 48.20 109.50 110.20 111.00
angle 24 26 27 42.44 109.80 109.31 110.70
angle 26 26 27 42.44 109.80 109.31 110.70
angle 27 26 27 39.57 107.60 107.80 109.47
angle 24 28 24 48.20 109.50 110.20 111.00
angle 24 28 29 42.00 112.80
angle 32 31 32 34.05 108.50
angle 34 33 34 39.57 107.60 107.80 109.47
angle 34 33 35 58.99 110.00 108.90 108.70
angle 33 35 36 53.96 106.80
angle 36 35 37 53.96 106.80
angle 36 35 40 53.96 106.80
angle 36 35 78 25.90 109.00
angle 37 35 37 58.99 106.00
angle 34 37 34 39.57 107.60 107.80 109.47
angle 34 37 35 58.99 110.00 108.90 108.70
angle 34 37 37 42.44 109.80 109.31 110.70
angle 35 37 37 59.71 107.50 107.00 107.90
angle 35 37 38 58.99 110.00 108.90 108.70
angle 35 37 41 58.99 110.00 108.90 108.70
angle 37 37 37 48.20 109.50 110.20 111.00
angle 37 37 38 42.44 109.80 109.31 110.70
angle 37 37 39 42.44 109.80 109.31 110.70
angle 37 37 47 42.44 109.80 109.31 110.70
angle 37 37 48 56.11 109.47 108.00 111.00
angle 37 37 50 42.44 109.80 109.31 110.70
angle 37 37 51 57.55 110.60 110.60 110.60
angle 37 37 54 53.96 109.48 111.30 111.80
angle 37 37 57 42.44 109.80 109.31 110.70
angle 37 37 56 42.44 109.80 109.31 110.70
angle 37 37 70 42.44 109.80 109.30 110.70
angle 37 37 71 53.00 108.00
angle 37 37 78 38.85 110.60
angle 37 37 81 38.85 112.70
angle 38 37 38 39.57 107.60 107.80 109.47
angle 38 37 40 42.44 109.80 109.31 110.70
angle 38 37 48 58.99 109.30
angle 38 37 78 39.57 109.50 109.31 110.40
angle 38 37 81 39.57 109.50
angle 39 37 39 39.57 107.60 107.80 109.47
angle 39 37 48 58.99 109.30
angle 39 37 51 38.85 109.49
angle 41 37 41 39.57 107.60 107.80 109.47
angle 47 37 47 39.57 107.60 107.80 109.47
angle 47 37 48 58.99 109.30
angle 48 37 50 58.99 109.30
angle 50 37 50 39.57 107.60 107.80 109.47
angle 51 37 56 38.85 109.49
angle 54 37 57 54.67 111.00
angle 57 37 57 39.57 107.60 107.80 109.47
angle 56 37 56 39.57 107.60 107.80 109.47
angle 60 37 62 38.85 109.49
angle 62 37 62 39.57 107.60 107.80 109.47
angle 70 37 70 39.00 110.75
angle 70 37 71 35.00 108.15
angle 34 40 34 39.57 107.60 107.80 109.47
angle 34 40 35 58.99 110.00 108.90 108.70
angle 34 40 37 42.44 109.80 109.31 110.70
angle 35 40 37 59.71 107.50 107.00 107.90
angle 37 40 37 48.20 109.50 110.20 111.00
angle 43 42 43 43.52 106.40 107.10
angle 43 42 44 43.52 111.75
angle 46 45 46 43.52 109.47
angle 37 48 37 51.80 107.20 108.20
angle 37 48 44 43.16 109.00 108.10 106.80
angle 37 48 49 43.16 108.10 110.90
angle 44 48 49 43.52 110.80 111.50 111.75
angle 49 48 49 43.52 106.40 107.10
angle 37 51 53 80.00 122.40
angle 37 51 54 70.00 113.40
angle 52 51 53 68.34 119.20
angle 52 51 54 31.65 109.30
angle 53 51 54 76.98 124.20
angle 61 51 83 33.38 116.10 117.30
angle 61 51 85 61.15 119.20 119.20
angle 83 51 85 61.15 123.50 123.50
angle 37 54 37 54.67 122.50
angle 37 54 51 50.00 122.00
angle 37 54 55 32.01 117.00
angle 51 54 55 50.00 121.00
angle 55 54 55 22.30 122.00
angle 59 58 60 49.64 108.70
angle 37 60 53 61.15 123.50 123.50
angle 37 60 58 111.51 110.30
angle 37 60 61 33.38 116.10 117.30
angle 53 60 58 122.30 121.50 122.50
angle 53 60 61 61.15 119.20 119.20
angle 58 60 61 39.57 107.00
angle 61 60 61 46.76 115.50
angle 65 60 65 39.57 107.60 107.80 109.47
angle 65 60 66 53.24 110.80 110.80 108.00
angle 65 60 68 42.44 109.80 109.31 110.70
angle 66 60 68 53.24 108.00 109.50 110.10
angle 64 63 64 52.52 92.90
angle 60 66 60 60.43 95.90
angle 60 66 66 71.94 101.80
angle 60 66 67 46.76 96.00
angle 60 68 69 42.44 109.80 109.31 110.70
angle 69 68 69 39.57 107.60 107.80 109.47
angle 37 71 72 60.00 104.60
angle 72 71 72 70.00 113.50
angle 74 73 74 65.00 120.00
angle 73 74 75 42.00 180.00
angle 76 76 76 63.31 120.00
angle 76 76 77 35.25 120.00 120.50
angle 76 76 89 69.78 121.00
angle 77 76 89 38.13 119.00
angle 35 78 78 43.16 120.00
angle 37 78 78 33.81 122.30
angle 78 78 78 54.67 121.70
angle 78 78 79 35.25 120.00 120.50
angle 78 78 88 54.67 121.70
angle 43 80 43 43.52 106.40 107.10
angle 43 80 44 43.52 110.80 111.50 111.70
angle 43 80 81 35.25 125.50
angle 43 80 83 35.25 125.50
angle 43 80 84 43.16 108.10 110.90
angle 44 80 84 43.16 109.00 108.10 106.80
angle 81 80 81 86.33 105.10 107.10
angle 83 80 83 86.33 109.00
angle 37 81 80 35.97 122.00
angle 37 81 81 35.97 131.00
angle 80 81 80 28.78 112.10
angle 80 81 81 47.48 107.00
angle 80 81 82 38.13 122.50
angle 81 81 82 35.25 128.00
angle 51 83 83 54.67 121.70
angle 77 83 80 38.13 122.50
angle 77 83 83 35.25 128.00
angle 80 83 83 47.48 109.00
angle 83 83 83 63.31 120.00
angle 83 83 84 61.87 127.00
angle 38 84 38 39.57 107.60 107.80 109.47
angle 38 84 80 58.99 109.30
angle 38 84 83 61.15 109.80 109.31 110.70
angle 38 84 84 42.44 109.80 109.31 110.70
angle 80 84 84 56.11 109.47 108.00 111.00
angle 83 84 84 48.20 109.50 110.20 111.00
angle 87 86 87 29.50 123.00
angle 87 86 88 41.70 120.50
angle 78 88 86 28.80 120.00
angle 86 88 86 28.80 120.00
angle 76 89 76 86.33 112.60
angle 76 89 90 35.25 123.70
###############################
## ##
## Stretch-Bend Parameters ##
## ##
###############################
strbnd 24 24 25 11.50 11.50
strbnd 25 24 26 11.50 11.50
strbnd 25 24 28 11.50 11.50
strbnd 24 26 26 18.70 18.70
strbnd 24 26 27 11.50 11.50
strbnd 26 26 27 11.50 11.50
strbnd 33 35 36 12.95 12.95
strbnd 36 35 37 12.95 12.95
strbnd 36 35 40 12.95 12.95
strbnd 36 35 78 12.95 12.95
strbnd 37 35 37 14.40 14.40
strbnd 34 37 35 11.50 11.50
strbnd 34 37 37 11.50 11.50
strbnd 35 37 37 18.70 18.70
strbnd 35 37 38 11.50 11.50
strbnd 35 37 41 11.50 11.50
strbnd 37 37 37 18.70 18.70
strbnd 37 37 38 11.50 11.50
strbnd 37 37 39 11.50 11.50
strbnd 37 37 47 11.50 11.50
strbnd 37 37 48 18.70 18.70
strbnd 37 37 50 11.50 11.50
strbnd 37 37 51 18.70 18.70
strbnd 37 37 54 18.70 18.70
strbnd 37 37 57 11.50 11.50
strbnd 37 37 56 11.50 11.50
strbnd 37 37 70 11.50 11.50
strbnd 37 37 71 18.70 18.70
strbnd 37 37 78 18.70 18.70
strbnd 37 37 81 18.70 18.70
strbnd 38 37 40 11.50 11.50
strbnd 38 37 48 11.50 11.50
strbnd 38 37 78 11.50 11.50
strbnd 38 37 81 11.50 11.50
strbnd 39 37 48 11.50 11.50
strbnd 39 37 51 11.50 11.50
strbnd 47 37 48 11.50 11.50
strbnd 48 37 50 11.50 11.50
strbnd 51 37 56 11.50 11.50
strbnd 54 37 57 11.50 11.50
strbnd 60 37 62 11.50 11.50
strbnd 70 37 71 11.50 11.50
strbnd 34 40 35 11.50 11.50
strbnd 34 40 37 11.50 11.50
strbnd 35 40 37 18.70 18.70
strbnd 37 40 37 18.70 18.70
strbnd 37 48 37 7.20 7.20
strbnd 37 48 44 4.30 4.30
strbnd 37 48 49 4.30 4.30
strbnd 37 51 53 18.70 18.70
strbnd 37 51 54 18.70 18.70
strbnd 52 51 53 11.50 11.50
strbnd 52 51 54 11.50 11.50
strbnd 53 51 54 18.70 18.70
strbnd 61 51 83 11.50 11.50
strbnd 61 51 85 11.50 11.50
strbnd 83 51 85 18.70 18.70
strbnd 37 54 37 7.20 7.20
strbnd 37 54 51 7.20 7.20
strbnd 37 54 55 4.30 4.30
strbnd 51 54 55 4.30 4.30
strbnd 59 58 60 12.95 12.95
strbnd 37 60 53 18.70 18.70
strbnd 37 60 58 18.70 18.70
strbnd 37 60 61 11.50 11.50
strbnd 53 60 58 18.70 18.70
strbnd 53 60 61 11.50 11.50
strbnd 58 60 61 11.50 11.50
strbnd 65 60 66 11.50 11.50
strbnd 65 60 68 11.50 11.50
strbnd 66 60 68 18.70 18.70
strbnd 60 66 60 -5.75 -5.75
strbnd 60 66 66 -5.75 -5.75
strbnd 60 66 67 1.45 1.45
strbnd 60 68 69 11.50 11.50
strbnd 74 73 74 18.70 18.70
strbnd 73 74 75 18.70 18.70
strbnd 76 76 76 18.70 18.70
strbnd 76 76 77 11.50 11.50
strbnd 76 76 89 18.70 18.70
strbnd 77 76 89 11.50 11.50
strbnd 35 78 78 18.70 18.70
strbnd 37 78 78 18.70 18.70
strbnd 78 78 78 18.70 18.70
strbnd 78 78 79 11.50 11.50
strbnd 78 78 88 18.70 18.70
strbnd 43 80 81 4.30 4.30
strbnd 43 80 83 4.30 4.30
strbnd 43 80 84 4.30 4.30
strbnd 44 80 84 4.30 4.30
strbnd 81 80 81 14.40 14.40
strbnd 83 80 83 14.40 14.40
strbnd 37 81 80 18.70 18.70
strbnd 37 81 81 18.70 18.70
strbnd 80 81 80 18.70 18.70
strbnd 80 81 81 18.70 18.70
strbnd 80 81 82 11.50 11.50
strbnd 81 81 82 11.50 11.50
strbnd 51 83 83 18.70 18.70
strbnd 77 83 80 11.50 11.50
strbnd 77 83 83 11.50 11.50
strbnd 80 83 83 18.70 18.70
strbnd 83 83 83 18.70 18.70
strbnd 83 83 84 18.70 18.70
###############################
## ##
## Urey-Bradley Parameters ##
## ##
###############################
ureybrad 32 31 32 38.25 1.5537
####################################
## ##
## Out-of-Plane Bend Parameters ##
## ##
####################################
opbend 37 51 0 0 42.40
opbend 52 51 0 0 140.30
opbend 53 51 0 0 46.80
opbend 54 51 0 0 107.90
opbend 61 51 0 0 140.30
opbend 83 51 0 0 42.40
opbend 85 51 0 0 46.80
opbend 37 54 0 0 12.90
opbend 51 54 0 0 12.90
opbend 55 54 0 0 5.80
opbend 37 60 0 0 42.40
opbend 53 60 0 0 46.80
opbend 58 60 0 0 107.90
opbend 61 60 0 0 140.30
opbend 74 73 0 0 14.40
opbend 76 76 0 0 14.40
opbend 77 76 0 0 15.10
opbend 89 76 0 0 18.00
opbend 35 78 0 0 14.40
opbend 37 78 0 0 14.40
opbend 78 78 0 0 14.40
opbend 79 78 0 0 15.10
opbend 88 78 0 0 7.20
opbend 51 83 0 0 14.40
opbend 77 83 0 0 7.90
opbend 80 83 0 0 14.40
opbend 83 83 0 0 14.40
opbend 84 83 0 0 14.40
opbend 87 86 0 0 12.90
opbend 88 86 0 0 3.60
opbend 78 88 0 0 1.40
opbend 86 88 0 0 1.40
opbend 76 89 0 0 10.80
opbend 90 89 0 0 10.80
############################
## ##
## Torsional Parameters ##
## ##
############################
torsion 25 24 24 25 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 25 24 26 26 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 25 24 26 27 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 25 24 28 24 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 25 24 28 26 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 25 24 28 28 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 25 24 28 29 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 24 26 26 24 0.137 0.0 1 -0.227 180.0 2 -0.199
0.0 3
torsion 24 26 26 27 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 27 26 26 27 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 27 26 28 24 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 27 26 28 26 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 27 26 28 28 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 27 26 28 29 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 34 33 35 36 0.000 0.0 1 0.000 180.0 2 0.200
0.0 3
torsion 36 35 37 34 0.000 0.0 1 0.000 180.0 2 0.200
0.0 3
torsion 36 35 37 37 0.400 0.0 1 0.000 180.0 2 0.100
0.0 3
torsion 36 35 37 37 0.400 0.0 1 0.000 180.0 2 0.100
0.0 3
torsion 36 35 37 38 0.000 0.0 1 0.000 180.0 2 0.200
0.0 3
torsion 37 35 37 41 0.000 0.0 1 0.000 180.0 2 0.680
0.0 3
torsion 36 35 40 34 0.000 0.0 1 0.000 180.0 2 0.200
0.0 3
torsion 36 35 40 37 0.400 0.0 1 0.000 180.0 2 0.100
0.0 3
torsion 36 35 78 78 0.000 0.0 1 2.300 180.0 2 0.000
0.0 3
torsion 34 37 37 37 0.000 0.0 1 0.000 180.0 2 0.280
0.0 3
torsion 34 37 37 38 0.000 0.0 1 0.000 180.0 2 0.238
0.0 3
torsion 34 37 37 39 0.000 0.0 1 0.000 180.0 2 0.238
0.0 3
torsion 35 37 37 37 0.200 0.0 1 0.000 180.0 2 0.300
0.0 3
torsion 35 37 37 38 0.000 0.0 1 0.000 180.0 2 0.300
0.0 3
torsion 35 37 37 39 0.000 0.0 1 0.000 180.0 2 0.300
0.0 3
torsion 37 37 37 37 0.185 0.0 1 0.170 180.0 2 0.520
0.0 3
torsion 37 37 37 38 0.000 0.0 1 0.000 180.0 2 0.280
0.0 3
torsion 37 37 37 47 0.000 0.0 1 0.000 180.0 2 0.280
0.0 3
torsion 37 37 37 48 -0.302 0.0 1 0.696 180.0 2 0.499
0.0 3
torsion 37 37 37 48 -0.302 0.0 1 0.696 180.0 2 0.499
0.0 3
torsion 37 37 37 50 0.000 0.0 1 0.000 180.0 2 0.280
0.0 3
torsion 37 37 37 50 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 37 37 37 70 0.000 0.0 1 0.000 180.0 2 0.280
0.0 3
torsion 37 37 37 71 0.000 0.0 1 0.000 180.0 2 0.280
0.0 3
torsion 38 37 37 38 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 38 37 37 39 0.000 0.0 1 0.000 180.0 2 0.238
0.0 3
torsion 38 37 37 39 0.000 0.0 1 0.000 180.0 2 0.238
0.0 3
torsion 38 37 37 47 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 38 37 37 48 0.000 0.0 1 0.000 180.0 2 0.374
0.0 3
torsion 38 37 37 51 0.000 0.0 1 0.000 180.0 2 0.180
0.0 3
torsion 38 37 37 54 0.000 0.0 1 0.000 180.0 2 0.500
0.0 3
torsion 38 37 37 56 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 38 37 37 57 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 38 37 37 78 0.000 0.0 1 0.000 180.0 2 0.500
0.0 3
torsion 38 37 37 81 0.000 0.0 1 0.000 180.0 2 0.500
0.0 3
torsion 39 37 37 47 0.000 0.0 1 0.000 180.0 2 0.238
0.0 3
torsion 39 37 37 48 0.000 0.0 1 0.000 180.0 2 0.374
0.0 3
torsion 48 37 37 50 0.000 0.0 1 0.000 180.0 2 0.374
0.0 3
torsion 50 37 37 50 0.000 0.0 1 0.000 180.0 2 0.238
0.0 3
torsion 50 37 37 50 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 56 37 37 56 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 57 37 37 57 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 70 37 37 70 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 70 37 37 71 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 38 37 40 34 0.000 0.0 1 0.000 180.0 2 0.238
0.0 3
torsion 38 37 40 35 0.000 0.0 1 0.000 180.0 2 0.300
0.0 3
torsion 38 37 40 37 0.000 0.0 1 0.000 180.0 2 0.280
0.0 3
torsion 37 37 48 37 0.958 0.0 1 -0.155 180.0 2 0.766
0.0 3
torsion 37 37 48 37 0.958 0.0 1 -0.155 180.0 2 0.766
0.0 3
torsion 37 37 48 49 0.073 0.0 1 -0.422 180.0 2 0.327
0.0 3
torsion 37 37 48 49 -0.939 0.0 1 -0.159 180.0 2 0.246
0.0 3
torsion 37 37 48 49 -0.939 0.0 1 -0.159 180.0 2 0.246
0.0 3
torsion 38 37 48 49 0.000 0.0 1 -0.081 180.0 2 0.370
0.0 3
torsion 39 37 48 37 0.072 0.0 1 -0.012 180.0 2 0.563
0.0 3
torsion 47 37 48 37 0.072 0.0 1 -0.012 180.0 2 0.563
0.0 3
torsion 47 37 48 37 0.072 0.0 1 -0.012 180.0 2 0.563
0.0 3
torsion 47 37 48 49 0.000 0.0 1 -0.014 180.0 2 0.295
0.0 3
torsion 47 37 48 49 0.000 0.0 1 -0.081 180.0 2 0.370
0.0 3
torsion 50 37 48 37 0.072 0.0 1 -0.012 180.0 2 0.563
0.0 3
torsion 50 37 48 37 0.121 0.0 1 -0.648 180.0 2 0.199
0.0 3
torsion 50 37 48 49 0.121 0.0 1 -0.648 180.0 2 0.199
0.0 3
torsion 37 37 51 53 0.552 0.0 1 0.870 180.0 2 0.217
0.0 3
torsion 37 37 51 54 -0.552 0.0 1 0.870 180.0 2 -0.217
0.0 3
torsion 39 37 51 53 0.000 0.0 1 0.000 180.0 2 0.235
0.0 3
torsion 39 37 51 54 0.000 0.0 1 0.000 180.0 2 -0.010
0.0 3
torsion 56 37 51 53 0.000 0.0 1 0.000 180.0 2 0.235
0.0 3
torsion 56 37 51 54 0.000 0.0 1 0.000 180.0 2 -0.010
0.0 3
torsion 37 37 54 51 0.660 0.0 1 -0.456 180.0 2 0.254
0.0 3
torsion 37 37 54 55 -0.660 0.0 1 -0.420 180.0 2 -0.254
0.0 3
torsion 57 37 54 37 0.000 0.0 1 0.000 180.0 2 0.460
0.0 3
torsion 57 37 54 51 0.000 0.0 1 0.000 180.0 2 -0.126
0.0 3
torsion 57 37 54 55 0.000 0.0 1 0.000 180.0 2 0.000
0.0 3
torsion 62 37 60 53 -0.154 0.0 1 0.044 180.0 2 -0.086
0.0 3
torsion 62 37 60 53 -0.154 0.0 1 0.044 180.0 2 -0.086
0.0 3
torsion 62 37 60 58 0.250 0.0 1 0.850 180.0 2 0.000
0.0 3
torsion 62 37 60 61 0.115 0.0 1 0.027 180.0 2 0.285
0.0 3
torsion 37 37 71 72 0.000 0.0 1 0.000 180.0 2 0.000
0.0 3
torsion 70 37 71 72 0.000 0.0 1 0.000 180.0 2 0.000
0.0 3
torsion 37 37 78 78 -0.800 0.0 1 -0.100 180.0 2 -0.550
0.0 3
torsion 38 37 78 78 0.000 0.0 1 0.000 180.0 2 -0.090
0.0 3
torsion 38 37 78 78 0.000 0.0 1 0.000 180.0 2 -0.090
0.0 3
torsion 37 37 81 80 -0.800 0.0 1 -0.100 180.0 2 -0.550
0.0 3
torsion 37 37 81 81 -0.800 0.0 1 -0.100 180.0 2 -0.550
0.0 3
torsion 38 37 81 80 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 38 37 81 81 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 37 51 54 37 -1.000 0.0 1 2.000 180.0 2 2.050
0.0 3
torsion 37 51 54 55 0.000 0.0 1 1.200 180.0 2 0.800
0.0 3
torsion 52 51 54 37 0.000 0.0 1 2.250 180.0 2 0.000
0.0 3
torsion 52 51 54 55 0.000 0.0 1 0.500 180.0 2 0.350
0.0 3
torsion 53 51 54 37 1.000 0.0 1 2.250 180.0 2 -2.250
0.0 3
torsion 53 51 54 55 0.000 0.0 1 1.500 180.0 2 -0.550
0.0 3
torsion 61 51 83 83 -0.300 0.0 1 8.000 180.0 2 0.000
0.0 3
torsion 85 51 83 83 0.000 0.0 1 8.000 180.0 2 0.000
0.0 3
torsion 59 58 60 37 0.000 0.0 1 5.390 180.0 2 1.230
0.0 3
torsion 59 58 60 53 -1.200 0.0 1 5.390 180.0 2 0.400
0.0 3
torsion 59 58 60 61 -0.300 0.0 1 5.390 180.0 2 0.000
0.0 3
torsion 65 60 66 60 0.000 0.0 1 0.000 180.0 2 0.660
0.0 3
torsion 65 60 66 66 0.300 0.0 1 0.000 180.0 2 0.600
0.0 3
torsion 65 60 66 67 0.000 0.0 1 0.000 180.0 2 0.343
0.0 3
torsion 68 60 66 60 -0.440 0.0 1 -0.260 180.0 2 0.600
0.0 3
torsion 68 60 66 67 -1.242 0.0 1 0.691 180.0 2 0.568
0.0 3
torsion 65 60 68 69 0.000 0.0 1 0.000 180.0 2 0.238
0.0 3
torsion 66 60 68 69 0.000 0.0 1 0.000 180.0 2 0.475
0.0 3
torsion 60 66 66 60 -0.940 0.0 1 -6.900 180.0 2 0.300
0.0 3
torsion 74 73 74 75 0.000 0.0 1 0.000 180.0 2 0.000
0.0 3
torsion 76 76 76 76 -0.670 0.0 1 4.004 180.0 2 0.000
0.0 3
torsion 76 76 76 77 0.550 0.0 1 4.534 180.0 2 -0.550
0.0 3
torsion 76 76 76 89 0.000 0.0 1 5.470 180.0 2 0.000
0.0 3
torsion 77 76 76 77 0.000 0.0 1 4.072 180.0 2 0.000
0.0 3
torsion 77 76 76 89 -3.150 0.0 1 3.000 180.0 2 0.000
0.0 3
torsion 76 76 89 76 0.000 0.0 1 14.000 180.0 2 0.000
0.0 3
torsion 76 76 89 90 -3.150 0.0 1 8.000 180.0 2 0.000
0.0 3
torsion 77 76 89 76 -6.650 0.0 1 20.000 180.0 2 0.000
0.0 3
torsion 77 76 89 90 -0.530 0.0 1 3.000 180.0 2 0.000
0.0 3
torsion 35 78 78 78 0.000 0.0 1 4.470 180.0 2 0.000
0.0 3
torsion 35 78 78 79 0.000 0.0 1 4.470 180.0 2 0.000
0.0 3
torsion 37 78 78 78 -0.610 0.0 1 4.212 180.0 2 0.000
0.0 3
torsion 37 78 78 78 -0.610 0.0 1 4.212 180.0 2 0.000
0.0 3
torsion 37 78 78 79 0.000 0.0 1 4.104 180.0 2 0.000
0.0 3
torsion 37 78 78 79 0.000 0.0 1 6.104 180.0 2 0.000
0.0 3
torsion 78 78 78 78 -0.670 0.0 1 4.004 180.0 2 0.000
0.0 3
torsion 78 78 78 79 0.550 0.0 1 4.534 180.0 2 -0.550
0.0 3
torsion 78 78 78 88 -0.610 0.0 1 4.212 180.0 2 0.000
0.0 3
torsion 79 78 78 79 0.000 0.0 1 4.072 180.0 2 0.000
0.0 3
torsion 79 78 78 88 0.000 0.0 1 6.104 180.0 2 0.000
0.0 3
torsion 78 78 88 86 0.000 0.0 1 2.304 180.0 2 0.000
0.0 3
torsion 43 80 81 37 0.000 0.0 1 4.104 180.0 2 0.000
0.0 3
torsion 43 80 81 80 -2.744 0.0 1 15.000 180.0 2 0.000
0.0 3
torsion 43 80 81 81 -3.150 0.0 1 8.000 180.0 2 0.000
0.0 3
torsion 43 80 81 82 -0.530 0.0 1 3.000 180.0 2 0.000
0.0 3
torsion 81 80 81 37 0.000 0.0 1 4.212 180.0 2 0.000
0.0 3
torsion 81 80 81 80 0.000 0.0 1 15.000 180.0 2 0.000
0.0 3
torsion 81 80 81 81 0.000 0.0 1 14.000 180.0 2 0.000
0.0 3
torsion 81 80 81 82 0.000 0.0 1 7.000 180.0 2 0.000
0.0 3
torsion 81 80 81 82 -6.650 0.0 1 20.000 180.0 2 0.000
0.0 3
torsion 43 80 83 77 -0.530 0.0 1 3.000 180.0 2 0.000
0.0 3
torsion 43 80 83 83 -3.150 0.0 1 8.000 180.0 2 0.000
0.0 3
torsion 83 80 83 77 -6.650 0.0 1 20.000 180.0 2 0.000
0.0 3
torsion 83 80 83 83 0.000 0.0 1 14.000 180.0 2 0.000
0.0 3
torsion 43 80 84 38 0.000 0.0 1 -0.081 180.0 2 0.370
0.0 3
torsion 43 80 84 84 -0.939 0.0 1 -0.159 180.0 2 0.246
0.0 3
torsion 37 81 81 80 0.000 0.0 1 4.212 180.0 2 0.000
0.0 3
torsion 37 81 81 82 0.000 0.0 1 4.102 180.0 2 0.000
0.0 3
torsion 80 81 81 80 0.900 0.0 1 15.000 180.0 2 0.000
0.0 3
torsion 80 81 81 82 0.755 0.0 1 10.000 180.0 2 0.000
0.0 3
torsion 80 81 81 82 -3.150 0.0 1 3.000 180.0 2 0.000
0.0 3
torsion 82 81 81 82 0.000 0.0 1 11.500 180.0 2 0.000
0.0 3
torsion 51 83 83 77 0.000 0.0 1 6.104 180.0 2 0.000
0.0 3
torsion 51 83 83 80 0.000 0.0 1 5.470 180.0 2 0.000
0.0 3
torsion 51 83 83 83 -0.610 0.0 1 4.212 180.0 2 0.000
0.0 3
torsion 77 83 83 77 0.000 0.0 1 7.072 180.0 2 0.000
0.0 3
torsion 77 83 83 80 -3.150 0.0 1 3.000 180.0 2 0.000
0.0 3
torsion 77 83 83 83 0.250 0.0 1 5.534 180.0 2 -0.550
0.0 3
torsion 77 83 83 84 0.000 0.0 1 6.104 180.0 2 0.000
0.0 3
torsion 80 83 83 83 0.000 0.0 1 5.470 180.0 2 0.000
0.0 3
torsion 80 83 83 84 0.000 0.0 1 5.470 180.0 2 0.000
0.0 3
torsion 83 83 83 83 -0.670 0.0 1 4.304 180.0 2 0.000
0.0 3
torsion 83 83 83 84 -0.610 0.0 1 4.212 180.0 2 0.000
0.0 3
torsion 83 83 84 38 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 83 83 84 84 0.260 0.0 1 -0.255 180.0 2 0.260
0.0 3
torsion 38 84 84 38 0.000 0.0 1 0.000 180.0 2 0.299
0.0 3
torsion 38 84 84 80 0.000 0.0 1 0.000 180.0 2 0.374
0.0 3
torsion 38 84 84 83 0.000 0.0 1 0.000 180.0 2 0.341
0.0 3
torsion 80 84 84 83 0.163 0.0 1 -0.539 180.0 2 0.595
0.0 3
torsion 87 86 88 78 0.000 0.0 1 4.000 180.0 2 0.000
0.0 3
torsion 87 86 88 86 0.000 0.0 1 4.000 180.0 2 0.000
0.0 3
#############################
## ##
## Pi-Torsion Parameters ##
## ##
#############################
pitors 51 54 6.85
pitors 76 76 6.85
pitors 78 78 6.85
###################################
## ##
## Atomic Multipole Parameters ##
## ##
###################################
multipole 1 0 0 0.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 2 0 0 0.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 3 0 0 0.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 4 0 0 0.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 5 0 0 0.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 6 0 0 1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 7 0 0 1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 8 0 0 1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 9 0 0 1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 10 0 0 1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 11 0 0 2.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 12 0 0 2.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 13 0 0 -1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 14 0 0 -1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 15 0 0 -1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 16 0 0 -1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 17 0 0 0.50724
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 18 17 0 -0.37681
0.00000 0.00000 0.35197
-0.33840
0.00000 -0.33840
0.00000 0.00000 0.67680
multipole 19 0 0 2.24240
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 20 19 0 -0.54040
0.00000 0.00000 -0.00975
-0.21692
0.00000 -0.21692
0.00000 0.00000 0.43384
multipole 21 21 0 0.00000
0.00000 0.00000 0.12578
0.16329
0.00000 0.16329
0.00000 0.00000 -0.32658
multipole 22 23 23 -0.22648
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 23 22 23 0.05662
0.00000 0.00000 -0.12142
-0.00797
0.00000 -0.00797
0.00000 0.00000 0.01594
multipole 24 24 25 -0.17655
0.00000 0.00000 0.04700
-0.22275
0.00000 -0.22275
0.00000 0.00000 0.44550
multipole 25 24 24 0.05885
0.03092 0.00000 -0.07878
-0.00954
0.00000 -0.03313
0.00313 0.00000 0.04267
multipole 26 28 27 -0.16638
0.00000 0.00000 0.25069
-0.24574
0.00000 -0.24574
0.00000 0.00000 0.49148
multipole 26 30 27 -0.16638
0.00000 0.00000 0.25069
-0.24574
0.00000 -0.24574
0.00000 0.00000 0.49148
multipole 27 26 28 0.05546
0.01102 0.00000 -0.10399
0.00247
0.00000 -0.01906
0.00852 0.00000 0.01659
multipole 27 26 30 0.05546
0.01102 0.00000 -0.10399
0.00247
0.00000 -0.01906
0.00852 0.00000 0.01659
multipole 28 28 26 -0.12028
0.33700 0.00000 0.22666
0.34191
0.00000 -0.72407
-0.04985 0.00000 0.38216
multipole 29 28 28 0.06014
0.00606 0.00000 -0.08554
-0.00370
0.00000 -0.01833
0.00546 0.00000 0.02203
multipole 30 31 26 -0.05646
0.00000 0.00000 -0.19753
-0.37464
0.00000 0.21807
0.19091 0.00000 0.15657
multipole 30 31 28 -0.05646
0.00000 0.00000 -0.19753
-0.37464
0.00000 0.21807
0.19091 0.00000 0.15657
multipole 30 31 30 -0.05646
0.00000 0.00000 -0.19753
-0.37464
0.00000 0.21807
0.19091 0.00000 0.15657
multipole 31 30 26 0.05646
-0.00037 0.00000 -0.03746
-0.01137
0.00000 -0.01137
0.00000 0.00000 0.02274
multipole 31 30 28 0.05646
-0.00037 0.00000 -0.03746
-0.01137
0.00000 -0.01137
0.00000 0.00000 0.02274
multipole 31 30 30 0.05646
-0.00037 0.00000 -0.03746
-0.01137
0.00000 -0.01137
0.00000 0.00000 0.02274
multipole 32 0 0 0.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 33 34 -34 -0.51966
0.00000 0.00000 0.14279
0.37928
0.00000 -0.41809
0.00000 0.00000 0.03881
multipole 34 33 34 0.25983
-0.03859 0.00000 -0.05818
-0.03673
0.00000 -0.10739
-0.00203 0.00000 0.14412
multipole 35 37 38 0.17575
0.00000 0.00000 0.26117
-0.32917
0.00000 -0.35078
-0.00242 0.00000 0.67995
multipole 36 35 37 0.04014
-0.00324 0.00000 -0.13408
-0.00413
0.00000 -0.02078
-0.01291 0.00000 0.02491
multipole 37 38 35 -0.53771
0.29756 0.00000 0.13932
0.21444
0.00000 -0.55826
-0.21095 0.00000 0.34382
multipole 38 37 35 0.24154
-0.00467 0.00000 0.08881
-0.06223
0.00000 -0.12152
-0.02736 0.00000 0.18375
multipole 39 41 40 -0.17398
0.00000 0.00000 0.32694
-0.23348
0.00000 -0.31115
-0.04183 0.00000 0.54463
multipole 40 39 41 0.07185
0.00000 0.00000 -0.07829
-0.02252
0.00000 -0.03344
0.01606 0.00000 0.05596
multipole 41 43 39 0.14897
0.01343 0.00000 0.18316
-0.22387
0.00000 -0.51710
-0.34700 0.00000 0.74097
multipole 41 43 47 0.14897
0.01343 0.00000 0.18316
-0.22387
0.00000 -0.51710
-0.34700 0.00000 0.74097
multipole 42 41 43 0.03392
0.00000 0.00000 -0.09488
-0.00706
0.00000 -0.01579
-0.02154 0.00000 0.02285
multipole 43 44 41 -0.50793
0.36497 0.00000 0.03301
0.21455
0.00000 -0.53563
-0.22032 0.00000 0.32108
multipole 44 43 41 0.24955
-0.00977 0.00000 0.06778
-0.04467
0.00000 -0.09717
-0.01921 0.00000 0.14184
multipole 45 47 46 -0.16203
0.00000 0.00000 0.32333
-0.30615
0.00000 -0.27981
0.01123 0.00000 0.58596
multipole 46 45 47 0.05938
0.00000 0.00000 -0.09019
-0.01198
0.00000 -0.03174
0.00468 0.00000 0.04372
multipole 47 45 41 -0.10174
0.27622 0.00000 0.18608
0.22471
0.00000 -0.57970
-0.16099 0.00000 0.35499
multipole 48 47 45 0.06360
0.00000 0.00000 -0.07581
-0.01386
0.00000 -0.02607
0.00078 0.00000 0.03993
multipole 49 51 50 -0.15451
0.00000 0.00000 0.35746
-0.40656
0.00000 -0.30458
0.02950 0.00000 0.71114
multipole 50 49 51 0.07279
0.06500 0.00000 -0.10633
-0.01525
0.00000 -0.03117
0.01394 0.00000 0.04642
multipole 51 53 52 0.01849
-0.07905 0.00000 0.07676
-0.55932
0.00000 0.09660
0.56766 0.00000 0.46272
multipole 52 51 53 0.03870
0.00000 0.00000 -0.02250
0.00246
0.00000 -0.00896
-0.00376 0.00000 0.00650
multipole 53 54 51 -0.43922
0.47411 0.00000 0.00000
0.21754
0.00000 -0.40769
-0.19437 0.00000 0.19015
multipole 54 53 51 0.25431
-0.06452 0.00000 0.04530
-0.03295
0.00000 -0.06543
-0.01192 0.00000 0.09838
multipole 55 56 56 -0.37888
0.47268 0.00000 0.32518
0.45316
0.00000 -0.97419
-0.08936 0.00000 0.52103
multipole 56 55 56 0.10525
-0.04532 0.00000 0.36105
-0.57753
0.00000 -0.31569
-0.06644 0.00000 0.89322
multipole 57 56 55 0.02806
-0.03445 0.00000 -0.12965
-0.01217
0.00000 -0.00644
-0.01684 0.00000 0.01860
multipole 58 60 59 -0.35151
0.00000 0.00000 -0.21409
0.33744
0.00000 0.33744
0.00000 0.00000 -0.67488
multipole 59 58 60 0.11717
0.01727 0.00000 -0.16122
-0.01224
0.00000 0.00000
0.00559 0.00000 0.01224
multipole 61 62 62 -0.22892
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 62 61 62 0.30723
0.00000 0.00000 0.04225
-0.07085
0.00000 -0.07085
0.00000 0.00000 0.14170
multipole 63 65 60 0.06586
0.00000 0.00000 0.13060
-0.16160
0.00000 -0.42631
-0.03069 0.00000 0.58791
multipole 64 63 65 0.02873
0.00000 0.00000 -0.10860
-0.01459
0.00000 -0.03125
-0.01574 0.00000 0.04584
multipole 65 60 63 -0.43293
0.13101 0.00000 -0.37836
0.56182
0.00000 0.30887
-0.01935 0.00000 -0.87069
multipole 66 65 60 0.14044
0.01535 0.00000 -0.02861
-0.07538
0.00000 -0.02379
0.00612 0.00000 0.09917
multipole 67 69 68 -0.15645
0.00000 0.00000 0.31260
-0.32595
0.00000 -0.26298
-0.00453 0.00000 0.58893
multipole 68 67 69 0.06537
0.00000 0.00000 -0.08128
-0.01839
0.00000 -0.03063
0.01128 0.00000 0.04902
multipole 69 71 67 0.04722
0.05830 0.00000 0.02630
0.03715
0.00060 -0.41988
-0.27551 0.00000 0.38273
multipole 69 71 75 0.07512
0.05830 0.00000 0.02630
0.03715
0.00060 -0.41988
-0.27551 0.00000 0.38273
multipole 70 69 71 0.02082
0.00000 0.00000 -0.07109
-0.01487
0.00000 -0.02015
-0.01689 0.00000 0.03502
multipole 71 60 69 -0.41818
0.20052 0.00000 -0.33433
0.60621
0.00000 0.21223
0.08037 0.00000 -0.81844
multipole 72 71 60 0.14483
0.01214 0.00000 -0.05009
-0.06783
0.00000 -0.02620
0.00999 0.00000 0.09403
multipole 73 75 74 -0.16203
0.00000 0.00000 0.32333
-0.30615
0.00000 -0.27981
0.01123 0.00000 0.58596
multipole 74 73 75 0.05938
0.00000 0.00000 -0.09019
-0.01198
0.00000 -0.03174
0.00468 0.00000 0.04372
multipole 75 73 69 -0.13155
0.27622 0.00000 0.18608
0.22471
0.00000 -0.57970
-0.16099 0.00000 0.35499
multipole 76 75 73 0.06360
0.00000 0.00000 -0.07581
-0.01386
0.00000 -0.02607
0.00078 0.00000 0.03993
multipole 77 79 60 0.10906
0.02500 0.00000 0.02555
-0.13379
0.00000 -0.06870
-0.07833 0.00000 0.20249
multipole 78 77 79 0.00273
0.00000 0.00000 0.01500
-0.03229
0.00000 -0.00113
-0.02327 0.00000 0.03342
multipole 79 60 80 -0.38003
-0.22577 0.00000 -0.49916
0.38351
0.00044 0.42924
0.18191 0.00018 -0.81275
multipole 80 79 60 0.14553
-0.03375 0.00000 -0.00733
-0.03752
0.00004 0.00160
-0.03075 0.00001 0.03592
multipole 81 83 60 0.05456
0.05100 0.00000 0.11958
-0.25074
0.00000 -0.06287
0.02217 0.00000 0.31361
multipole 82 81 83 0.01680
0.00000 0.00000 -0.00150
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multipole 231 228 227 0.12046
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0.00417
0.00000 -0.00611
0.00000 0.00000 0.00194
multipole 232 229 228 0.12258
0.00000 0.00000 -0.09717
0.00373
0.00000 -0.00624
0.00000 0.00000 0.00251
multipole 233 226 234 -0.49677
0.00000 0.00000 0.31898
-0.26883
0.00000 -0.22920
0.00015 0.00000 0.49803
multipole 234 233 226 0.17403
0.00723 0.00000 -0.03413
-0.00941
0.00000 -0.02941
0.00729 0.00000 0.03882
multipole 235 241 236 0.00991
0.00000 0.00000 0.07363
-0.06983
0.00000 -0.24446
-0.03770 0.00000 0.31429
multipole 236 235 237 -0.09472
0.18916 0.00000 0.13794
0.31377
0.00000 -0.19345
0.18111 0.00000 -0.12032
multipole 237 236 238 -0.29102
-0.12794 0.00000 0.16009
-0.11721
0.00000 -0.01734
-0.07907 0.00000 0.13455
multipole 238 243 237 0.44120
0.00000 0.00000 0.09085
-0.29367
0.00000 -0.35254
0.30617 0.00150 0.64621
multipole 239 236 235 0.12204
0.00162 0.00000 -0.11175
-0.00124
0.00000 -0.00676
0.00221 0.00000 0.00800
multipole 240 237 236 0.14043
-0.00192 0.00000 -0.10490
-0.00009
0.00000 -0.01236
-0.00925 0.00000 0.01245
multipole 241 235 242 -0.49337
0.00000 0.00000 0.31120
-0.26443
0.00000 -0.22202
0.00205 0.00000 0.48645
multipole 242 241 235 0.17260
0.01354 0.00000 -0.03453
-0.00864
0.00000 -0.02960
0.00749 0.00000 0.03824
multipole 243 238 244 -0.56325
0.12218 0.00000 0.13819
0.33583
0.00000 -0.39393
-0.35587 0.00000 0.05810
multipole 244 243 238 0.33425
-0.02016 0.00000 0.09911
-0.05625
0.00000 -0.06029
-0.03460 0.00000 0.11654
multipole 245 247 252 0.20401
0.55110 0.00000 0.16949
1.40903
0.00000 -1.21521
0.78253 0.00000 -0.19382
multipole 246 245 247 0.04290
0.00000 0.00000 -0.28505
0.08538
0.00000 0.01295
0.00497 0.00000 -0.09833
multipole 247 245 249 0.35555
0.52610 0.00000 0.13591
0.06732
0.00000 -0.52680
-0.33777 0.00000 0.45948
multipole 248 247 249 0.08711
0.01834 0.00000 -0.17930
0.04096
0.00000 0.00418
0.00934 0.00000 -0.04514
multipole 249 247 250 -0.33192
0.68769 0.00000 0.17557
0.46425
0.00000 -0.27707
-0.13096 0.00000 -0.18718
multipole 250 249 252 -0.14311
-0.17200 -0.00011 -0.15840
0.35808
0.00000 -0.08018
-0.59259 0.00000 -0.27790
multipole 251 250 252 0.00836
-0.01874 0.00000 -0.24808
0.07031
0.00000 0.03601
-0.01152 0.00000 -0.10632
multipole 252 245 250 -0.33219
-0.25202 0.00000 0.13585
-0.39588
0.00000 -0.33590
-0.48999 0.00000 0.73178
multipole 253 252 250 0.10929
0.01897 0.00000 -0.16645
0.02818
0.00000 0.00282
0.01569 0.00000 -0.03100
multipole 254 266 256 -0.08880
0.15672 0.00000 0.31130
0.22550
0.00000 -0.54417
-0.04357 0.00000 0.31867
multipole 255 254 256 0.10822
0.02459 0.00000 -0.07191
0.00262
0.00000 -0.01821
0.00804 0.00000 0.01559
multipole 256 254 266 -0.19864
0.06214 0.00000 0.22704
-0.31471
0.00000 -0.11680
-0.05010 0.00000 0.43151
multipole 257 256 254 0.08043
0.02130 0.00000 -0.09095
-0.00575
0.00000 -0.01678
0.00762 0.00000 0.02253
multipole 258 260 266 -0.12987
0.03834 0.00000 -0.06383
0.44552
0.00000 -0.65766
0.40880 0.00000 0.21214
multipole 259 258 266 0.14705
0.00425 0.00000 -0.23584
0.02977
0.00000 0.02206
0.00518 0.00000 -0.05183
multipole 260 262 258 0.41790
0.31085 0.00000 0.22290
0.05430
0.00000 -0.25793
-0.23315 0.00000 0.20363
multipole 261 260 258 0.09985
0.00180 0.00000 -0.21845
0.03729
0.00000 0.02534
0.00058 0.00000 -0.06263
multipole 262 260 264 -0.11640
0.03616 0.00000 -0.09843
0.51526
0.00000 -0.58535
0.26527 0.00000 0.07009
multipole 263 262 264 0.14883
0.00731 0.00000 -0.23413
0.03803
0.00000 0.02230
0.00516 0.00000 -0.06033
multipole 264 262 266 0.05480
-0.12804 0.00000 0.24168
-0.44188
0.00000 -0.20380
0.01046 0.00000 0.64568
multipole 265 264 266 0.08285
0.00846 0.00000 -0.21673
0.03054
0.00012 0.02442
0.00333 -0.00018 -0.05496
multipole 266 264 258 0.12470
0.11648 0.00000 -0.22490
0.55064
0.00000 -0.31799
-0.10188 0.00000 -0.23265
multipole 267 269 272 -0.10971
0.04983 0.00000 0.22870
0.42557
0.00000 -0.91481
0.81241 0.00000 0.48924
multipole 268 267 272 0.08652
-0.00346 0.00000 -0.22097
0.02323
0.00000 0.01497
0.00096 0.00000 -0.03820
multipole 269 267 270 0.12507
0.05779 0.00000 0.35513
-0.13962
0.00000 -0.46271
0.15746 0.00000 0.60233
multipole 270 269 271 -0.14474
-0.06204 0.00000 -0.03779
0.15000
0.00000 -0.23905
0.18939 0.00000 0.08905
multipole 271 270 272 -0.02981
-0.12262 0.00000 0.04028
0.18403
0.00000 -0.14808
0.17023 0.00000 -0.03595
multipole 272 267 271 0.22912
-0.01112 0.00000 -0.00350
-0.50740
0.00007 -0.70671
-0.09817 0.00004 1.21411
multipole 273 271 274 -0.10590
-0.07239 0.00000 -0.15945
0.16811
0.00008 0.08601
-0.02311 0.00000 -0.25412
multipole 274 273 275 0.06829
0.28429 0.00000 0.11920
0.55043
0.00000 -0.51069
0.42363 0.00000 -0.03974
multipole 275 274 276 -0.04665
-0.02624 0.00000 0.01259
0.05707
0.00000 -0.18029
-0.11281 0.00000 0.12322
multipole 276 272 275 -0.10330
-0.08090 0.00000 -0.07863
0.05342
0.00000 -0.02406
-0.05229 0.00000 -0.02936
multipole 277 269 270 0.02522
0.00961 0.00000 -0.19443
0.02801
0.00000 0.01404
0.00733 0.00000 -0.04205
multipole 278 270 271 0.00472
0.00794 0.00000 -0.20459
0.02913
0.00000 0.02224
0.01030 0.00000 -0.05137
multipole 279 273 274 -0.00669
0.00390 0.00000 -0.19154
0.02589
0.00000 0.01733
0.00004 0.00000 -0.04322
multipole 280 274 275 0.00213
-0.00328 0.00000 -0.18010
0.02710
0.00000 0.00837
-0.00305 0.00000 -0.03547
multipole 281 275 276 0.00299
0.00077 0.00001 -0.18002
0.02705
0.00000 0.00804
0.00100 0.00000 -0.03509
multipole 282 276 275 0.00274
0.01150 0.00000 -0.18274
0.02088
0.00000 0.01393
0.00556 0.00000 -0.03481
multipole 283 285 291 -0.05207
0.12708 0.00000 0.30461
0.51487
0.00000 -1.03191
0.99253 0.00000 0.51704
multipole 284 283 285 0.08064
0.00294 0.00000 -0.22349
0.02393
0.00000 0.01197
-0.00105 0.00000 -0.03590
multipole 285 283 286 0.13685
0.07298 0.00000 0.42844
-0.00583
0.00000 -0.53665
0.44410 0.00000 0.54248
multipole 286 285 292 -0.15430
-0.31678 0.00000 -0.17576
0.03495
0.00000 -0.16816
0.46592 0.00000 0.13321
multipole 287 288 292 -0.17594
-0.32728 0.00000 0.10264
-0.33730
0.00000 0.25185
0.41510 0.00000 0.08545
multipole 288 287 289 -0.00504
0.08002 0.00000 0.01285
0.19466
0.00000 -0.27554
0.05597 0.00000 0.08088
multipole 289 288 290 0.04799
0.15354 0.00000 0.12274
0.39808
0.00000 -0.40924
0.27737 0.00000 0.01116
multipole 290 289 291 -0.09861
-0.12330 0.00000 -0.02034
-0.05105
0.00000 -0.02710
0.04040 0.00000 0.07815
multipole 291 283 290 0.27603
-0.03708 0.00000 0.10586
-0.40205
0.00000 -0.75526
-0.21214 0.00000 1.15731
multipole 292 286 287 -0.00524
0.24654 0.00000 -0.13229
0.14792
0.00000 -0.04375
-0.13945 0.00000 -0.10417
multipole 293 285 283 0.01133
-0.01101 0.00000 -0.20742
0.02681
0.00000 0.01883
-0.01044 0.00000 -0.04564
multipole 294 287 288 -0.01588
0.00406 0.00000 -0.20022
0.03446
0.00000 -0.00468
0.00261 0.00000 -0.02978
multipole 295 288 287 -0.00347
0.00344 0.00000 -0.18481
0.02834
0.00000 0.00877
0.00321 0.00000 -0.03711
multipole 296 289 288 -0.00474
-0.00036 0.00000 -0.18495
0.02870
0.00000 0.00866
-0.00087 0.00000 -0.03736
multipole 297 290 289 -0.00318
0.00974 0.00000 -0.18655
0.02342
0.00000 0.01336
0.00229 0.00000 -0.03678
multipole 298 300 286 -0.17670
-0.03221 0.00000 0.13464
-0.23859
0.00000 -0.22495
0.14777 0.00000 0.46354
multipole 299 298 286 0.06763
0.01091 0.00000 -0.05795
-0.00546
0.00000 -0.01685
0.00682 0.00000 0.02231
multipole 300 298 301 -0.17176
0.01465 0.00000 0.14482
-0.22206
0.00000 -0.17168
0.06871 0.00000 0.39374
multipole 301 300 298 0.05961
0.01793 0.00000 -0.09695
0.00132
0.00000 -0.02366
0.00756 0.00000 0.02234
multipole 302 304 310 -0.34013
0.48521 0.00000 0.42107
0.38065
0.00000 -0.90200
0.57132 0.00000 0.52135
multipole 303 302 304 0.36903
0.00295 0.00000 -0.04986
-0.00811
0.00000 -0.00143
0.00173 0.00000 0.00954
multipole 304 302 305 0.05501
0.05932 0.00000 0.35325
-0.29521
0.00000 -0.38209
-0.06382 0.00000 0.67730
multipole 305 304 311 -0.17824
0.13669 0.00000 -0.00640
-0.26881
0.00000 -0.11674
0.25457 0.00000 0.38555
multipole 306 307 311 -0.15513
-0.10798 0.00000 0.03778
-0.31271
0.00000 0.18975
0.01944 0.00000 0.12296
multipole 307 306 308 -0.04396
0.11398 0.00000 0.07385
0.07401
0.00000 -0.22656
-0.06641 0.00000 0.15255
multipole 308 307 309 -0.07791
0.02176 0.00000 0.02355
-0.03649
0.00000 -0.07312
-0.22343 0.00000 0.10961
multipole 309 308 310 -0.13725
-0.03060 0.00000 -0.00278
-0.04499
0.00000 -0.01141
-0.17084 0.00000 0.05640
multipole 310 302 309 0.29737
-0.00949 0.00000 -0.31549
-0.94644
0.00000 -1.04582
0.44720 0.00000 1.99226
multipole 311 305 306 -0.05438
0.13187 0.00000 -0.03232
0.30602
0.00000 -0.00200
0.05118 0.00000 -0.30402
multipole 312 304 302 0.08202
0.00030 0.00000 -0.17548
0.03614
0.00000 0.03931
0.00226 0.00000 -0.07545
multipole 313 306 311 0.07271
0.00365 0.00000 -0.17332
0.04281
0.00000 0.03393
0.00107 0.00000 -0.07674
multipole 314 307 308 0.04407
-0.00064 0.00000 -0.16646
0.04222
0.00000 0.03302
-0.00015 0.00000 -0.07524
multipole 315 308 309 0.04260
-0.00047 0.00000 -0.16643
0.04227
0.00000 0.03310
-0.00014 0.00000 -0.07537
multipole 316 309 310 0.04544
-0.00629 0.00000 -0.16669
0.03235
0.00000 0.03842
-0.00279 0.00000 -0.07077
multipole 317 318 305 0.68296
0.09638 0.00038 0.34533
-0.33906
-0.00116 -0.23145
0.17792 0.00032 0.57051
multipole 318 317 305 -0.64204
-0.13596 0.00000 -0.03726
-0.71286
0.00000 0.41482
-0.24172 0.00000 0.29804
multipole 319 317 318 -0.06217
0.00976 0.00000 -0.15720
0.04404
0.00000 0.03288
0.00320 0.00000 -0.07692
multipole 320 322 321 -0.20566
0.00836 0.00000 0.11713
0.44050
0.00000 -1.36729
-0.03427 0.00000 0.92679
multipole 321 320 322 0.25307
0.02830 0.00000 0.06289
-0.01360
0.00000 -0.12859
0.00625 0.00000 0.14219
multipole 322 320 -320 0.15996
0.00000 0.00000 0.02424
0.39018
0.00000 -0.79214
0.00000 0.00000 0.40196
multipole 323 322 324 -0.08387
0.00000 0.00000 -0.01676
0.47376
0.00000 -1.29130
0.00000 0.00000 0.81754
multipole 324 325 -323 -0.09524
0.03212 0.00000 0.20067
0.67177
0.00000 -1.18961
0.03229 0.00000 0.51784
multipole 325 324 -326 -0.07039
0.00000 0.00000 0.16226
0.51509
0.00000 -1.05821
0.00000 0.00000 0.54312
multipole 326 325 -325 -0.06499
0.00000 0.00000 0.15549
0.50678
0.00000 -1.03720
0.00000 0.00000 0.53042
multipole 327 324 325 0.14638
-0.01944 0.00000 0.13578
0.02066
0.00000 -0.13729
0.01944 0.00000 0.11663
multipole 328 325 324 0.14253
0.00000 0.00000 0.13208
-0.01770
0.00000 -0.12726
0.00000 0.00000 0.14496
multipole 329 326 325 0.14138
0.00000 0.00000 0.13189
-0.01988
0.00000 -0.12630
0.00000 0.00000 0.14618
multipole 330 331 -331 -0.05502
0.00000 0.00000 0.06242
0.47168
0.00000 -1.01871
0.00000 0.00000 0.54703
multipole 331 330 332 0.05590
0.08253 0.00000 0.13200
0.46183
0.00000 -0.87034
0.01814 0.00000 0.40851
multipole 332 331 333 -0.01443
0.07830 0.00000 0.05860
0.48262
0.00000 -0.93236
0.02953 0.00000 0.44974
multipole 333 332 -332 0.00018
0.00000 0.00000 0.08868
0.41966
0.00000 -0.89464
0.00000 0.00000 0.47498
multipole 334 330 331 0.25368
0.00000 0.00000 0.04333
-0.02775
0.00000 -0.11523
0.00000 0.00000 0.14298
multipole 335 331 330 0.14841
-0.00208 0.00000 0.08930
-0.03100
0.00000 -0.13300
0.00598 0.00000 0.16400
multipole 336 332 331 0.14173
-0.00147 0.00000 0.09438
-0.03561
0.00000 -0.13066
0.00307 0.00000 0.16627
multipole 337 333 332 0.13794
0.00000 0.00000 0.09607
-0.03544
0.00000 -0.12801
0.00000 0.00000 0.16345
########################################
## ##
## Dipole Polarizability Parameters ##
## ##
########################################
polarize 1 0.205 0.390
polarize 2 0.395 0.390
polarize 3 1.640 0.390
polarize 4 2.480 0.390
polarize 5 4.040 0.390
polarize 6 0.028 0.390
polarize 7 0.120 0.390
polarize 8 0.780 0.390
polarize 9 1.350 0.390
polarize 10 2.260 0.390
polarize 11 0.080 0.095
polarize 12 0.550 0.110
polarize 13 1.350 0.390
polarize 14 4.000 0.390
polarize 15 5.650 0.390
polarize 16 7.250 0.390
polarize 17 1.600 0.390 18
polarize 18 0.600 0.390 17
polarize 19 1.828 0.390 20
polarize 20 0.600 0.390 19
polarize 21 1.073 0.390 21
polarize 22 1.334 0.390 23
polarize 23 0.496 0.390 22
polarize 24 1.334 0.390 25
polarize 25 0.496 0.390 24
polarize 26 1.334 0.390 27
polarize 27 0.496 0.390 26
polarize 28 1.334 0.390 29
polarize 29 0.496 0.390 28
polarize 30 1.334 0.390 31
polarize 31 0.496 0.390 30
polarize 32 1.334 0.390
polarize 33 0.837 0.390 34
polarize 34 0.496 0.390 33
polarize 35 1.334 0.390 36
polarize 36 0.496 0.390 35
polarize 37 0.837 0.390 38
polarize 38 0.496 0.390 37
polarize 39 1.334 0.390 40
polarize 40 0.496 0.390 39
polarize 41 1.334 0.390 42
polarize 42 0.496 0.390 41
polarize 43 0.834 0.390 44
polarize 44 0.496 0.390 43
polarize 45 1.334 0.390 46
polarize 46 0.496 0.390 45
polarize 47 1.334 0.390 48
polarize 48 0.496 0.390 47
polarize 49 1.334 0.390 50
polarize 50 0.496 0.390 49
polarize 51 1.334 0.390 52
polarize 52 0.496 0.390 51
polarize 53 0.834 0.390 54
polarize 54 0.496 0.390 53
polarize 55 0.837 0.390
polarize 56 1.334 0.390 57
polarize 57 0.496 0.390 56
polarize 58 1.073 0.390 59
polarize 59 0.496 0.390 58
polarize 61 1.073 0.390 62
polarize 62 0.496 0.390 61
polarize 63 1.334 0.390 64
polarize 64 0.496 0.390 63
polarize 65 1.073 0.390 66
polarize 66 0.496 0.390 65
polarize 67 1.334 0.390 68
polarize 68 0.496 0.390 67
polarize 69 1.334 0.390 70
polarize 70 0.496 0.390 69
polarize 71 1.073 0.390 72
polarize 72 0.496 0.390 71
polarize 73 1.334 0.390 74
polarize 74 0.496 0.390 73
polarize 75 1.334 0.390 76
polarize 76 0.496 0.390 75
polarize 77 1.334 0.390 78
polarize 78 0.496 0.390 77
polarize 79 1.073 0.390 80
polarize 80 0.496 0.390 79
polarize 81 1.334 0.390 82
polarize 82 0.496 0.390 81
polarize 83 1.073 0.390
polarize 84 1.334 0.390 85
polarize 85 0.496 0.390 84
polarize 86 1.334 0.390 87
polarize 87 0.496 0.390 86
polarize 88 1.073 0.390 89
polarize 89 0.496 0.390 88
polarize 90 1.650 0.390
polarize 92 1.650 0.390
polarize 94 0.809 0.390
polarize 95 2.000 0.390
polarize 97 1.334 0.390 98 99 100
polarize 98 0.496 0.390 97
polarize 99 0.837 0.390 97
polarize 100 1.073 0.390 97 101
polarize 101 0.496 0.390 100
polarize 102 1.334 0.390 103 104
polarize 103 0.837 0.390 102
polarize 104 1.073 0.390 102 105
polarize 105 0.496 0.390 104
polarize 106 1.334 0.390 107
polarize 107 0.496 0.390 106
polarize 108 1.334 0.390 109
polarize 109 0.496 0.390 108
polarize 110 1.334 0.390 111
polarize 111 0.496 0.390 110
polarize 112 1.334 0.390 113 114 115
polarize 113 0.496 0.390 112
polarize 114 0.837 0.390 112
polarize 115 1.073 0.390 112 116
polarize 116 0.496 0.390 115
polarize 117 1.334 0.390 118
polarize 118 0.496 0.390 117 119
polarize 119 1.334 0.390 118
polarize 120 1.334 0.390 121
polarize 121 0.496 0.390 120
polarize 122 1.334 0.390 123 124
polarize 123 0.837 0.390 122
polarize 124 1.073 0.390 122 125
polarize 125 0.496 0.390 124
polarize 126 1.334 0.390 127
polarize 127 0.496 0.390 126
polarize 128 1.334 0.390 129
polarize 129 0.496 0.390 128
polarize 130 1.334 0.390 131 132 133
polarize 131 0.496 0.390 130
polarize 132 0.837 0.390 130
polarize 133 1.073 0.390 130
polarize 134 1.334 0.390 135
polarize 135 0.496 0.390 134
polarize 136 1.334 0.390 137 138
polarize 137 0.837 0.390 136
polarize 138 1.073 0.390 136
polarize 139 1.334 0.390 140
polarize 140 0.496 0.390 139
polarize 141 1.334 0.390 142
polarize 142 0.496 0.390 141
polarize 143 0.837 0.390 144 145
polarize 144 0.496 0.390 143
polarize 145 1.334 0.390 143 146 147
polarize 146 0.837 0.390 145
polarize 147 0.496 0.390 145
polarize 148 0.837 0.390 149 150
polarize 149 0.496 0.390 148
polarize 150 1.334 0.390 148 151
polarize 151 0.496 0.390 150
polarize 152 1.334 0.390 153
polarize 153 0.496 0.390 152
polarize 154 1.334 0.390 155 156
polarize 155 0.837 0.390 154
polarize 156 0.496 0.390 154
polarize 157 1.334 0.390 158 161
polarize 158 0.837 0.390 157
polarize 159 1.334 0.390 160
polarize 160 0.496 0.390 159
polarize 161 0.496 0.390 157
polarize 162 3.300 0.390 163
polarize 163 0.496 0.390 162
polarize 164 1.334 0.390 165
polarize 165 0.496 0.390 164
polarize 166 3.300 0.390 167
polarize 167 0.496 0.390 166
polarize 168 3.300 0.390
polarize 169 1.334 0.390 170
polarize 170 0.496 0.390 169
polarize 171 3.300 0.390 171
polarize 172 1.334 0.390 173
polarize 173 0.496 0.390 172
polarize 174 1.334 0.390 175
polarize 175 0.496 0.390 174
polarize 176 1.334 0.390 177
polarize 177 0.496 0.390 176
polarize 178 3.300 0.390 179
polarize 179 0.496 0.390 178
polarize 180 1.334 0.390 181
polarize 181 0.496 0.390 180
polarize 182 1.334 0.390 183
polarize 183 0.496 0.390 182
polarize 184 3.300 0.390
polarize 185 1.334 0.390 186
polarize 186 0.496 0.390 185
polarize 187 1.334 0.390 190
polarize 188 0.496 0.390 189
polarize 189 3.300 0.390 188
polarize 190 0.837 0.390 187
polarize 191 1.334 0.390 192
polarize 192 0.496 0.390 191
polarize 193 1.334 0.390 194
polarize 194 0.496 0.390 193
polarize 195 3.300 0.390 196
polarize 196 0.837 0.390 195
polarize 197 1.334 0.390 198
polarize 198 0.496 0.390 197
polarize 199 1.334 0.390 200
polarize 200 0.496 0.390 199
polarize 201 1.334 0.390 202
polarize 202 1.334 0.390 201 203
polarize 203 1.073 0.390 202
polarize 204 1.750 0.390 204 205
polarize 205 0.696 0.390 204
polarize 206 1.750 0.390 207
polarize 207 1.750 0.390 206 208 210
polarize 208 1.750 0.390 207 209 211
polarize 209 1.750 0.390 208 212
polarize 210 0.696 0.390 207
polarize 211 0.696 0.390 208
polarize 212 0.696 0.390 209
polarize 213 1.334 0.390 214
polarize 214 0.496 0.390 213
polarize 215 1.334 0.390 216
polarize 216 0.496 0.390 215
polarize 217 1.750 0.390 218
polarize 218 1.750 0.390 217 219 221
polarize 219 1.750 0.390 218 220 222
polarize 220 1.750 0.390 219 223
polarize 221 0.696 0.390 218
polarize 222 0.696 0.390 219
polarize 223 0.696 0.390 220
polarize 224 0.837 0.390 225
polarize 225 0.496 0.390 224
polarize 226 1.750 0.390 227
polarize 227 1.750 0.390 226 228 230
polarize 228 1.750 0.390 227 229 231
polarize 229 1.750 0.390 228 232
polarize 230 0.696 0.390 227
polarize 231 0.696 0.390 228
polarize 232 0.696 0.390 229
polarize 233 1.334 0.390 234
polarize 234 0.496 0.390 233
polarize 235 1.750 0.390 236
polarize 236 1.750 0.390 235 237 239
polarize 237 1.750 0.390 236 238 240
polarize 238 1.750 0.390 237
polarize 239 0.696 0.390 236
polarize 240 0.696 0.390 237
polarize 241 1.334 0.390 242
polarize 242 0.496 0.390 241
polarize 243 0.873 0.390 244
polarize 244 0.496 0.390 243
polarize 245 1.073 0.390 246 247 252
polarize 246 0.496 0.390 245
polarize 247 1.334 0.390 245 248 249
polarize 248 0.496 0.390 247
polarize 249 1.073 0.390 247 250
polarize 250 1.334 0.390 249 251 252
polarize 251 0.496 0.390 250
polarize 252 1.334 0.390 245 250 253
polarize 253 0.496 0.390 252
polarize 254 1.377 0.390 255
polarize 255 0.496 0.390 254
polarize 256 1.337 0.390 257
polarize 257 0.496 0.390 256
polarize 258 1.073 0.390 259 260 266
polarize 259 0.496 0.390 258
polarize 260 1.334 0.390 258 261 262
polarize 261 0.496 0.390 260
polarize 262 1.073 0.390 260 263 264
polarize 263 0.496 0.390 262
polarize 264 1.334 0.390 262 265 266
polarize 265 0.496 0.390 264
polarize 266 1.334 0.390 258 264
polarize 267 1.073 0.390 268 269 272
polarize 268 0.496 0.390 267
polarize 269 1.334 0.390 267 270 277
polarize 270 1.334 0.390 269 271 278
polarize 271 1.334 0.390 270 272 273
polarize 272 1.334 0.390 267 271 276
polarize 273 1.334 0.390 271 274 279
polarize 274 1.334 0.390 273 275 280
polarize 275 1.334 0.390 274 276 281
polarize 276 1.334 0.390 272 275 282
polarize 277 0.496 0.390 269
polarize 278 0.496 0.390 270
polarize 279 0.496 0.390 273
polarize 280 0.496 0.390 274
polarize 281 0.496 0.390 275
polarize 282 0.496 0.390 276
polarize 283 1.073 0.390 284 285 291
polarize 284 0.496 0.390 283
polarize 285 1.334 0.390 283 286 293
polarize 286 1.334 0.390 285 292
polarize 287 1.334 0.390 288 292 294
polarize 288 1.334 0.390 287 289 295
polarize 289 1.334 0.390 288 290 296
polarize 290 1.334 0.390 289 291 297
polarize 291 1.334 0.390 283 290 292
polarize 292 1.334 0.390 286 287 291
polarize 293 0.496 0.390 285
polarize 294 0.496 0.390 287
polarize 295 0.496 0.390 288
polarize 296 0.496 0.390 289
polarize 297 0.496 0.390 290
polarize 298 1.334 0.390 299
polarize 299 0.496 0.390 298
polarize 300 1.334 0.390 301
polarize 301 0.496 0.390 300
polarize 302 1.073 0.390 303 304 310
polarize 303 0.496 0.390 302
polarize 304 1.334 0.390 302 305 312
polarize 305 1.334 0.390 304 311 317
polarize 306 1.334 0.390 307 311 313
polarize 307 1.334 0.390 306 308 314
polarize 308 1.334 0.390 307 309 315
polarize 309 1.334 0.390 308 310 316
polarize 310 1.334 0.390 302 309 311
polarize 311 1.334 0.390 305 306 310
polarize 312 0.496 0.390 304
polarize 313 0.496 0.390 306
polarize 314 0.496 0.390 307
polarize 315 0.496 0.390 308
polarize 316 0.496 0.390 309
polarize 317 1.334 0.390 305 318 319
polarize 318 0.837 0.390 317
polarize 319 0.496 0.390 317
polarize 320 1.073 0.390 321 322
polarize 321 0.496 0.390 320
polarize 322 0.496 0.390 320 323
polarize 323 1.750 0.390 322 324
polarize 324 1.750 0.390 323 325 327
polarize 325 1.750 0.390 324 326 328
polarize 326 1.750 0.390 325 329
polarize 327 0.696 0.390 324
polarize 328 0.696 0.390 325
polarize 329 0.696 0.390 326
polarize 330 1.073 0.390 331 334
polarize 331 1.750 0.390 330 332 335
polarize 332 1.750 0.390 331 333 336
polarize 333 1.750 0.390 332 337
polarize 334 0.496 0.390 330
polarize 335 0.696 0.390 331
polarize 336 0.696 0.390 332
polarize 337 0.696 0.390 333
--
-------
Ivan Gladich, Ph.D.
Dreyfus Postdoctoral Fellow
Department of Chemistry
Purdue University
560 Oval Drive, box 140
West Lafayette
IN 47906 USA
Room: 265C
Tel:765-494-5225
e-mail: igladich.purdue.edu
web page: http://web.ics.purdue.edu/~igladich/
--------
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Received on Mon Sep 14 2009 - 13:34:50 PDT
