mirror of
https://github.com/cp2k/cp2k.git
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1653374404
One more regtest. Reorganization of themetadynamic section. now all free energy method are contained in a main folder called free_energy. Cleaning the regtest directory of fist, moving the xyz, pot and psf files in correspondingly appropriate directories. few more work on free energy calculations later on.. svn-origin-rev: 5732
997 lines
68 KiB
Text
997 lines
68 KiB
Text
PSF
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1 !NTITLE
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CP2K generated DUMP of connectivity
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764 !NATOM
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1 H2O 1 H2O O O 0.000000 15.9994 0
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2 H2O 1 H2O H H 0.000000 1.0080 0
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3 H2O 1 H2O H H 0.000000 1.0080 0
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4 H2O 2 H2O O O 0.000000 15.9994 0
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5 H2O 2 H2O H H 0.000000 1.0080 0
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6 H2O 2 H2O H H 0.000000 1.0080 0
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7 H2O 3 H2O O O 0.000000 15.9994 0
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8 H2O 3 H2O H H 0.000000 1.0080 0
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9 H2O 3 H2O H H 0.000000 1.0080 0
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10 H2O 4 H2O O O 0.000000 15.9994 0
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11 H2O 4 H2O H H 0.000000 1.0080 0
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12 H2O 4 H2O H H 0.000000 1.0080 0
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13 H2O 5 H2O O O 0.000000 15.9994 0
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14 H2O 5 H2O H H 0.000000 1.0080 0
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16 H2O 6 H2O O O 0.000000 15.9994 0
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17 H2O 6 H2O H H 0.000000 1.0080 0
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19 H2O 7 H2O O O 0.000000 15.9994 0
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22 H2O 8 H2O O O 0.000000 15.9994 0
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25 H2O 9 H2O O O 0.000000 15.9994 0
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26 H2O 9 H2O H H 0.000000 1.0080 0
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27 H2O 9 H2O H H 0.000000 1.0080 0
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28 H2O 10 H2O O O 0.000000 15.9994 0
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37 H2O 13 H2O O O 0.000000 15.9994 0
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41 H2O 14 H2O H H 0.000000 1.0080 0
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43 H2O 15 H2O O O 0.000000 15.9994 0
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46 H2O 16 H2O O O 0.000000 15.9994 0
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47 H2O 16 H2O H H 0.000000 1.0080 0
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48 H2O 16 H2O H H 0.000000 1.0080 0
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49 H2O 17 H2O O O 0.000000 15.9994 0
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50 H2O 17 H2O H H 0.000000 1.0080 0
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51 H2O 17 H2O H H 0.000000 1.0080 0
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52 H2O 18 H2O O O 0.000000 15.9994 0
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53 H2O 18 H2O H H 0.000000 1.0080 0
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55 H2O 19 H2O O O 0.000000 15.9994 0
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56 H2O 19 H2O H H 0.000000 1.0080 0
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57 H2O 19 H2O H H 0.000000 1.0080 0
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58 H2O 20 H2O O O 0.000000 15.9994 0
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61 H2O 21 H2O O O 0.000000 15.9994 0
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91 H2O 31 H2O O O 0.000000 15.9994 0
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92 H2O 31 H2O H H 0.000000 1.0080 0
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94 H2O 32 H2O O O 0.000000 15.9994 0
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100 H2O 34 H2O O O 0.000000 15.9994 0
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101 H2O 34 H2O H H 0.000000 1.0080 0
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106 H2O 36 H2O O O 0.000000 15.9994 0
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107 H2O 36 H2O H H 0.000000 1.0080 0
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110 H2O 37 H2O H H 0.000000 1.0080 0
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112 H2O 38 H2O O O 0.000000 15.9994 0
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113 H2O 38 H2O H H 0.000000 1.0080 0
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115 H2O 39 H2O O O 0.000000 15.9994 0
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122 H2O 41 H2O H H 0.000000 1.0080 0
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155 H2O 52 H2O H H 0.000000 1.0080 0
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164 H2O 55 H2O H H 0.000000 1.0080 0
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|
|
638 H2O 213 H2O H H 0.000000 1.0080 0
|
|
639 H2O 213 H2O H H 0.000000 1.0080 0
|
|
640 H2O 214 H2O O O 0.000000 15.9994 0
|
|
641 H2O 214 H2O H H 0.000000 1.0080 0
|
|
642 H2O 214 H2O H H 0.000000 1.0080 0
|
|
643 H2O 215 H2O O O 0.000000 15.9994 0
|
|
644 H2O 215 H2O H H 0.000000 1.0080 0
|
|
645 H2O 215 H2O H H 0.000000 1.0080 0
|
|
646 H2O 216 H2O O O 0.000000 15.9994 0
|
|
647 H2O 216 H2O H H 0.000000 1.0080 0
|
|
648 H2O 216 H2O H H 0.000000 1.0080 0
|
|
649 H2O 217 H2O O O 0.000000 15.9994 0
|
|
650 H2O 217 H2O H H 0.000000 1.0080 0
|
|
651 H2O 217 H2O H H 0.000000 1.0080 0
|
|
652 H2O 218 H2O O O 0.000000 15.9994 0
|
|
653 H2O 218 H2O H H 0.000000 1.0080 0
|
|
654 H2O 218 H2O H H 0.000000 1.0080 0
|
|
655 H2O 219 H2O O O 0.000000 15.9994 0
|
|
656 H2O 219 H2O H H 0.000000 1.0080 0
|
|
657 H2O 219 H2O H H 0.000000 1.0080 0
|
|
658 H2O 220 H2O O O 0.000000 15.9994 0
|
|
659 H2O 220 H2O H H 0.000000 1.0080 0
|
|
660 H2O 220 H2O H H 0.000000 1.0080 0
|
|
661 H2O 221 H2O O O 0.000000 15.9994 0
|
|
662 H2O 221 H2O H H 0.000000 1.0080 0
|
|
663 H2O 221 H2O H H 0.000000 1.0080 0
|
|
664 H2O 222 H2O O O 0.000000 15.9994 0
|
|
665 H2O 222 H2O H H 0.000000 1.0080 0
|
|
666 H2O 222 H2O H H 0.000000 1.0080 0
|
|
667 H2O 223 H2O O O 0.000000 15.9994 0
|
|
668 H2O 223 H2O H H 0.000000 1.0080 0
|
|
669 H2O 223 H2O H H 0.000000 1.0080 0
|
|
670 H2O 224 H2O O O 0.000000 15.9994 0
|
|
671 H2O 224 H2O H H 0.000000 1.0080 0
|
|
672 H2O 224 H2O H H 0.000000 1.0080 0
|
|
673 H2O 225 H2O O O 0.000000 15.9994 0
|
|
674 H2O 225 H2O H H 0.000000 1.0080 0
|
|
675 H2O 225 H2O H H 0.000000 1.0080 0
|
|
676 H2O 226 H2O O O 0.000000 15.9994 0
|
|
677 H2O 226 H2O H H 0.000000 1.0080 0
|
|
678 H2O 226 H2O H H 0.000000 1.0080 0
|
|
679 H2O 227 H2O O O 0.000000 15.9994 0
|
|
680 H2O 227 H2O H H 0.000000 1.0080 0
|
|
681 H2O 227 H2O H H 0.000000 1.0080 0
|
|
682 H2O 228 H2O O O 0.000000 15.9994 0
|
|
683 H2O 228 H2O H H 0.000000 1.0080 0
|
|
684 H2O 228 H2O H H 0.000000 1.0080 0
|
|
685 H2O 229 H2O O O 0.000000 15.9994 0
|
|
686 H2O 229 H2O H H 0.000000 1.0080 0
|
|
687 H2O 229 H2O H H 0.000000 1.0080 0
|
|
688 H2O 230 H2O O O 0.000000 15.9994 0
|
|
689 H2O 230 H2O H H 0.000000 1.0080 0
|
|
690 H2O 230 H2O H H 0.000000 1.0080 0
|
|
691 H2O 231 H2O O O 0.000000 15.9994 0
|
|
692 H2O 231 H2O H H 0.000000 1.0080 0
|
|
693 H2O 231 H2O H H 0.000000 1.0080 0
|
|
694 H2O 232 H2O O O 0.000000 15.9994 0
|
|
695 H2O 232 H2O H H 0.000000 1.0080 0
|
|
696 H2O 232 H2O H H 0.000000 1.0080 0
|
|
697 H2O 233 H2O O O 0.000000 15.9994 0
|
|
698 H2O 233 H2O H H 0.000000 1.0080 0
|
|
699 H2O 233 H2O H H 0.000000 1.0080 0
|
|
700 H2O 234 H2O O O 0.000000 15.9994 0
|
|
701 H2O 234 H2O H H 0.000000 1.0080 0
|
|
702 H2O 234 H2O H H 0.000000 1.0080 0
|
|
703 H2O 235 H2O O O 0.000000 15.9994 0
|
|
704 H2O 235 H2O H H 0.000000 1.0080 0
|
|
705 H2O 235 H2O H H 0.000000 1.0080 0
|
|
706 H2O 236 H2O O O 0.000000 15.9994 0
|
|
707 H2O 236 H2O H H 0.000000 1.0080 0
|
|
708 H2O 236 H2O H H 0.000000 1.0080 0
|
|
709 H2O 237 H2O O O 0.000000 15.9994 0
|
|
710 H2O 237 H2O H H 0.000000 1.0080 0
|
|
711 H2O 237 H2O H H 0.000000 1.0080 0
|
|
712 H2O 238 H2O O O 0.000000 15.9994 0
|
|
713 H2O 238 H2O H H 0.000000 1.0080 0
|
|
714 H2O 238 H2O H H 0.000000 1.0080 0
|
|
715 H2O 239 H2O O O 0.000000 15.9994 0
|
|
716 H2O 239 H2O H H 0.000000 1.0080 0
|
|
717 H2O 239 H2O H H 0.000000 1.0080 0
|
|
718 H2O 240 H2O O O 0.000000 15.9994 0
|
|
719 H2O 240 H2O H H 0.000000 1.0080 0
|
|
720 H2O 240 H2O H H 0.000000 1.0080 0
|
|
721 H2O 241 H2O O O 0.000000 15.9994 0
|
|
722 H2O 241 H2O H H 0.000000 1.0080 0
|
|
723 H2O 241 H2O H H 0.000000 1.0080 0
|
|
724 H2O 242 H2O O O 0.000000 15.9994 0
|
|
725 H2O 242 H2O H H 0.000000 1.0080 0
|
|
726 H2O 242 H2O H H 0.000000 1.0080 0
|
|
727 H2O 243 H2O O O 0.000000 15.9994 0
|
|
728 H2O 243 H2O H H 0.000000 1.0080 0
|
|
729 H2O 243 H2O H H 0.000000 1.0080 0
|
|
730 H2O 244 H2O O O 0.000000 15.9994 0
|
|
731 H2O 244 H2O H H 0.000000 1.0080 0
|
|
732 H2O 244 H2O H H 0.000000 1.0080 0
|
|
733 H2O 245 H2O O O 0.000000 15.9994 0
|
|
734 H2O 245 H2O H H 0.000000 1.0080 0
|
|
735 H2O 245 H2O H H 0.000000 1.0080 0
|
|
736 H2O 246 H2O O O 0.000000 15.9994 0
|
|
737 H2O 246 H2O H H 0.000000 1.0080 0
|
|
738 H2O 246 H2O H H 0.000000 1.0080 0
|
|
739 H2O 247 H2O O O 0.000000 15.9994 0
|
|
740 H2O 247 H2O H H 0.000000 1.0080 0
|
|
741 H2O 247 H2O H H 0.000000 1.0080 0
|
|
742 H2O 248 H2O O O 0.000000 15.9994 0
|
|
743 H2O 248 H2O H H 0.000000 1.0080 0
|
|
744 H2O 248 H2O H H 0.000000 1.0080 0
|
|
745 H2O 249 H2O O O 0.000000 15.9994 0
|
|
746 H2O 249 H2O H H 0.000000 1.0080 0
|
|
747 H2O 249 H2O H H 0.000000 1.0080 0
|
|
748 H2O 250 H2O O O 0.000000 15.9994 0
|
|
749 H2O 250 H2O H H 0.000000 1.0080 0
|
|
750 H2O 250 H2O H H 0.000000 1.0080 0
|
|
751 H2O 251 H2O O O 0.000000 15.9994 0
|
|
752 H2O 251 H2O H H 0.000000 1.0080 0
|
|
753 H2O 251 H2O H H 0.000000 1.0080 0
|
|
754 H2O 252 H2O O O 0.000000 15.9994 0
|
|
755 H2O 252 H2O H H 0.000000 1.0080 0
|
|
756 H2O 252 H2O H H 0.000000 1.0080 0
|
|
757 H2O 253 H2O O O 0.000000 15.9994 0
|
|
758 H2O 253 H2O H H 0.000000 1.0080 0
|
|
759 H2O 253 H2O H H 0.000000 1.0080 0
|
|
760 H2O 254 H2O O O 0.000000 15.9994 0
|
|
761 H2O 254 H2O H H 0.000000 1.0080 0
|
|
762 H2O 254 H2O H H 0.000000 1.0080 0
|
|
763 IRN 1 IRN F3 F3 0.000000 55.8470 0
|
|
764 FEM 1 FEM F2 F2 0.000000 55.8470 0
|
|
|
|
508 !NBOND
|
|
1 2 1 3 4 5 4 6
|
|
7 8 7 9 10 11 10 12
|
|
13 14 13 15 16 17 16 18
|
|
19 20 19 21 22 23 22 24
|
|
25 26 25 27 28 29 28 30
|
|
31 32 31 33 34 35 34 36
|
|
37 38 37 39 40 41 40 42
|
|
43 44 43 45 46 47 46 48
|
|
49 50 49 51 52 53 52 54
|
|
55 56 55 57 58 59 58 60
|
|
61 62 61 63 64 65 64 66
|
|
67 68 67 69 70 71 70 72
|
|
73 74 73 75 76 77 76 78
|
|
79 80 79 81 82 83 82 84
|
|
85 86 85 87 88 89 88 90
|
|
91 92 91 93 94 95 94 96
|
|
97 98 97 99 100 101 100 102
|
|
103 104 103 105 106 107 106 108
|
|
109 110 109 111 112 113 112 114
|
|
115 116 115 117 118 119 118 120
|
|
121 122 121 123 124 125 124 126
|
|
127 128 127 129 130 131 130 132
|
|
133 134 133 135 136 137 136 138
|
|
139 140 139 141 142 143 142 144
|
|
145 146 145 147 148 149 148 150
|
|
151 152 151 153 154 155 154 156
|
|
157 158 157 159 160 161 160 162
|
|
163 164 163 165 166 167 166 168
|
|
169 170 169 171 172 173 172 174
|
|
175 176 175 177 178 179 178 180
|
|
181 182 181 183 184 185 184 186
|
|
187 188 187 189 190 191 190 192
|
|
193 194 193 195 196 197 196 198
|
|
199 200 199 201 202 203 202 204
|
|
205 206 205 207 208 209 208 210
|
|
211 212 211 213 214 215 214 216
|
|
217 218 217 219 220 221 220 222
|
|
223 224 223 225 226 227 226 228
|
|
229 230 229 231 232 233 232 234
|
|
235 236 235 237 238 239 238 240
|
|
241 242 241 243 244 245 244 246
|
|
247 248 247 249 250 251 250 252
|
|
253 254 253 255 256 257 256 258
|
|
259 260 259 261 262 263 262 264
|
|
265 266 265 267 268 269 268 270
|
|
271 272 271 273 274 275 274 276
|
|
277 278 277 279 280 281 280 282
|
|
283 284 283 285 286 287 286 288
|
|
289 290 289 291 292 293 292 294
|
|
295 296 295 297 298 299 298 300
|
|
301 302 301 303 304 305 304 306
|
|
307 308 307 309 310 311 310 312
|
|
313 314 313 315 316 317 316 318
|
|
319 320 319 321 322 323 322 324
|
|
325 326 325 327 328 329 328 330
|
|
331 332 331 333 334 335 334 336
|
|
337 338 337 339 340 341 340 342
|
|
343 344 343 345 346 347 346 348
|
|
349 350 349 351 352 353 352 354
|
|
355 356 355 357 358 359 358 360
|
|
361 362 361 363 364 365 364 366
|
|
367 368 367 369 370 371 370 372
|
|
373 374 373 375 376 377 376 378
|
|
379 380 379 381 382 383 382 384
|
|
385 386 385 387 388 389 388 390
|
|
391 392 391 393 394 395 394 396
|
|
397 398 397 399 400 401 400 402
|
|
403 404 403 405 406 407 406 408
|
|
409 410 409 411 412 413 412 414
|
|
415 416 415 417 418 419 418 420
|
|
421 422 421 423 424 425 424 426
|
|
427 428 427 429 430 431 430 432
|
|
433 434 433 435 436 437 436 438
|
|
439 440 439 441 442 443 442 444
|
|
445 446 445 447 448 449 448 450
|
|
451 452 451 453 454 455 454 456
|
|
457 458 457 459 460 461 460 462
|
|
463 464 463 465 466 467 466 468
|
|
469 470 469 471 472 473 472 474
|
|
475 476 475 477 478 479 478 480
|
|
481 482 481 483 484 485 484 486
|
|
487 488 487 489 490 491 490 492
|
|
493 494 493 495 496 497 496 498
|
|
499 500 499 501 502 503 502 504
|
|
505 506 505 507 508 509 508 510
|
|
511 512 511 513 514 515 514 516
|
|
517 518 517 519 520 521 520 522
|
|
523 524 523 525 526 527 526 528
|
|
529 530 529 531 532 533 532 534
|
|
535 536 535 537 538 539 538 540
|
|
541 542 541 543 544 545 544 546
|
|
547 548 547 549 550 551 550 552
|
|
553 554 553 555 556 557 556 558
|
|
559 560 559 561 562 563 562 564
|
|
565 566 565 567 568 569 568 570
|
|
571 572 571 573 574 575 574 576
|
|
577 578 577 579 580 581 580 582
|
|
583 584 583 585 586 587 586 588
|
|
589 590 589 591 592 593 592 594
|
|
595 596 595 597 598 599 598 600
|
|
601 602 601 603 604 605 604 606
|
|
607 608 607 609 610 611 610 612
|
|
613 614 613 615 616 617 616 618
|
|
619 620 619 621 622 623 622 624
|
|
625 626 625 627 628 629 628 630
|
|
631 632 631 633 634 635 634 636
|
|
637 638 637 639 640 641 640 642
|
|
643 644 643 645 646 647 646 648
|
|
649 650 649 651 652 653 652 654
|
|
655 656 655 657 658 659 658 660
|
|
661 662 661 663 664 665 664 666
|
|
667 668 667 669 670 671 670 672
|
|
673 674 673 675 676 677 676 678
|
|
679 680 679 681 682 683 682 684
|
|
685 686 685 687 688 689 688 690
|
|
691 692 691 693 694 695 694 696
|
|
697 698 697 699 700 701 700 702
|
|
703 704 703 705 706 707 706 708
|
|
709 710 709 711 712 713 712 714
|
|
715 716 715 717 718 719 718 720
|
|
721 722 721 723 724 725 724 726
|
|
727 728 727 729 730 731 730 732
|
|
733 734 733 735 736 737 736 738
|
|
739 740 739 741 742 743 742 744
|
|
745 746 745 747 748 749 748 750
|
|
751 752 751 753 754 755 754 756
|
|
757 758 757 759 760 761 760 762
|
|
|
|
254 !NTHETA
|
|
2 1 3 5 4 6 8 7 9
|
|
11 10 12 14 13 15 17 16 18
|
|
20 19 21 23 22 24 26 25 27
|
|
29 28 30 32 31 33 35 34 36
|
|
38 37 39 41 40 42 44 43 45
|
|
47 46 48 50 49 51 53 52 54
|
|
56 55 57 59 58 60 62 61 63
|
|
65 64 66 68 67 69 71 70 72
|
|
74 73 75 77 76 78 80 79 81
|
|
83 82 84 86 85 87 89 88 90
|
|
92 91 93 95 94 96 98 97 99
|
|
101 100 102 104 103 105 107 106 108
|
|
110 109 111 113 112 114 116 115 117
|
|
119 118 120 122 121 123 125 124 126
|
|
128 127 129 131 130 132 134 133 135
|
|
137 136 138 140 139 141 143 142 144
|
|
146 145 147 149 148 150 152 151 153
|
|
155 154 156 158 157 159 161 160 162
|
|
164 163 165 167 166 168 170 169 171
|
|
173 172 174 176 175 177 179 178 180
|
|
182 181 183 185 184 186 188 187 189
|
|
191 190 192 194 193 195 197 196 198
|
|
200 199 201 203 202 204 206 205 207
|
|
209 208 210 212 211 213 215 214 216
|
|
218 217 219 221 220 222 224 223 225
|
|
227 226 228 230 229 231 233 232 234
|
|
236 235 237 239 238 240 242 241 243
|
|
245 244 246 248 247 249 251 250 252
|
|
254 253 255 257 256 258 260 259 261
|
|
263 262 264 266 265 267 269 268 270
|
|
272 271 273 275 274 276 278 277 279
|
|
281 280 282 284 283 285 287 286 288
|
|
290 289 291 293 292 294 296 295 297
|
|
299 298 300 302 301 303 305 304 306
|
|
308 307 309 311 310 312 314 313 315
|
|
317 316 318 320 319 321 323 322 324
|
|
326 325 327 329 328 330 332 331 333
|
|
335 334 336 338 337 339 341 340 342
|
|
344 343 345 347 346 348 350 349 351
|
|
353 352 354 356 355 357 359 358 360
|
|
362 361 363 365 364 366 368 367 369
|
|
371 370 372 374 373 375 377 376 378
|
|
380 379 381 383 382 384 386 385 387
|
|
389 388 390 392 391 393 395 394 396
|
|
398 397 399 401 400 402 404 403 405
|
|
407 406 408 410 409 411 413 412 414
|
|
416 415 417 419 418 420 422 421 423
|
|
425 424 426 428 427 429 431 430 432
|
|
434 433 435 437 436 438 440 439 441
|
|
443 442 444 446 445 447 449 448 450
|
|
452 451 453 455 454 456 458 457 459
|
|
461 460 462 464 463 465 467 466 468
|
|
470 469 471 473 472 474 476 475 477
|
|
479 478 480 482 481 483 485 484 486
|
|
488 487 489 491 490 492 494 493 495
|
|
497 496 498 500 499 501 503 502 504
|
|
506 505 507 509 508 510 512 511 513
|
|
515 514 516 518 517 519 521 520 522
|
|
524 523 525 527 526 528 530 529 531
|
|
533 532 534 536 535 537 539 538 540
|
|
542 541 543 545 544 546 548 547 549
|
|
551 550 552 554 553 555 557 556 558
|
|
560 559 561 563 562 564 566 565 567
|
|
569 568 570 572 571 573 575 574 576
|
|
578 577 579 581 580 582 584 583 585
|
|
587 586 588 590 589 591 593 592 594
|
|
596 595 597 599 598 600 602 601 603
|
|
605 604 606 608 607 609 611 610 612
|
|
614 613 615 617 616 618 620 619 621
|
|
623 622 624 626 625 627 629 628 630
|
|
632 631 633 635 634 636 638 637 639
|
|
641 640 642 644 643 645 647 646 648
|
|
650 649 651 653 652 654 656 655 657
|
|
659 658 660 662 661 663 665 664 666
|
|
668 667 669 671 670 672 674 673 675
|
|
677 676 678 680 679 681 683 682 684
|
|
686 685 687 689 688 690 692 691 693
|
|
695 694 696 698 697 699 701 700 702
|
|
704 703 705 707 706 708 710 709 711
|
|
713 712 714 716 715 717 719 718 720
|
|
722 721 723 725 724 726 728 727 729
|
|
731 730 732 734 733 735 737 736 738
|
|
740 739 741 743 742 744 746 745 747
|
|
749 748 750 752 751 753 755 754 756
|
|
758 757 759 761 760 762
|
|
|
|
0 !NPHI
|
|
|
|
0 !NIMPHI
|
|
|
|
0 !NDON
|
|
|
|
0 !NACC
|
|
|
|
0 !NNB
|
|
|