446 lines
21 KiB
Plaintext
446 lines
21 KiB
Plaintext
![]() |
Date: 07/11/2020 22:30:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : benzene
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Task server running : tcp://172.28.0.231:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039312 s ] [ CPU TIME: 0.033669 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056050 s ] [ CPU TIME: 0.034415 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073936 s ] [ CPU TIME: 0.035512 s ] <<<<< ..
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* mo_num 264
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090478 s ] [ CPU TIME: 0.036690 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192209 s ] [ CPU TIME: 1.948546 s ] <<<<< ..
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* Number of virtual MOs 0
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Virtual MOs:
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.226720 s ] [ CPU TIME: 4.083923 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10485760
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* Dimension of the psi arrays 10485760
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* N_int 5
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Read psi_det
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* Number of unique beta determinants 1161323
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* Number of unique alpha determinants 1142526
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Read psi_coef 10485760 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.630981 GB ] [ VIRT MEM : 9.628716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 321.383308 s ] [ CPU TIME: 11493.641710 s ] <<<<< ..
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* Number of active MOs 258
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* Number of core MOs 6
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4 5 6
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104 105 106 107 108
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109 110 111 112 113 114
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115 116 117 118 119 120
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121 122 123 124 125 126
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127 128 129 130 131 132
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133 134 135 136 137 138
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139 140 141 142 143 144
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145 146 147 148 149 150
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151 152 153 154 155 156
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157 158 159 160 161 162
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163 164 165 166 167 168
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169 170 171 172 173 174
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175 176 177 178 179 180
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181 182 183 184 185 186
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187 188 189 190 191 192
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193 194 195 196 197 198
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199 200 201 202 203 204
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205 206 207 208 209 210
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211 212 213 214 215 216
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217 218 219 220 221 222
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223 224 225 226 227 228
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229 230 231 232 233 234
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235 236 237 238 239 240
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241 242 243 244 245 246
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247 248 249 250 251 252
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253 254 255 256 257 258
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259 260 261 262 263 264
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Core, Inactive and Active MOs:
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1 2 3 4 5 6
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104 105 106 107 108
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109 110 111 112 113 114
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115 116 117 118 119 120
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121 122 123 124 125 126
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127 128 129 130 131 132
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133 134 135 136 137 138
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139 140 141 142 143 144
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145 146 147 148 149 150
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151 152 153 154 155 156
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157 158 159 160 161 162
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163 164 165 166 167 168
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169 170 171 172 173 174
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175 176 177 178 179 180
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181 182 183 184 185 186
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187 188 189 190 191 192
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193 194 195 196 197 198
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199 200 201 202 203 204
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205 206 207 208 209 210
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211 212 213 214 215 216
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217 218 219 220 221 222
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223 224 225 226 227 228
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229 230 231 232 233 234
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235 236 237 238 239 240
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241 242 243 244 245 246
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247 248 249 250 251 252
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253 254 255 256 257 258
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259 260 261 262 263 264
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.. >>>>> [ RES MEM : 4.631695 GB ] [ VIRT MEM : 9.628716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 321.396545 s ] [ CPU TIME: 11494.583144 s ] <<<<< ..
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MOs are now **Natural**
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Eigenvalues
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-----------
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======== ================ ================
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MO Eigenvalue Cumulative
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======== ================ ================
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1 2.0000000000 2.0000000000
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2 2.0000000000 4.0000000000
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3 2.0000000000 6.0000000000
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4 2.0000000000 8.0000000000
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5 2.0000000000 10.0000000000
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6 2.0000000000 12.0000000000
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7 1.9870222041 13.9870222041
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8 1.9848858218 15.9719080259
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9 1.9848590355 17.9567670614
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10 1.9814392710 19.9382063325
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11 1.9813847535 21.9195910860
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12 1.9792617241 23.8988528100
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13 1.9791353186 25.8779881286
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14 1.9765770446 27.8545651732
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15 1.9765327621 29.8310979353
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16 1.9737223643 31.8048202997
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17 1.9734823591 33.7783026588
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18 1.9734757816 35.7517784404
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19 1.9678895437 37.7196679840
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20 1.9369830765 39.6566510606
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21 1.9334435234 41.5900945840
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22 0.0537814906 41.6438760746
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23 0.0509158627 41.6947919372
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24 0.0183248733 41.7131168106
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25 0.0136757078 41.7267925184
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26 0.0136670096 41.7404595280
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27 0.0134469373 41.7539064653
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28 0.0134286009 41.7673350662
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29 0.0118440842 41.7791791504
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30 0.0114651969 41.7906443473
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31 0.0099414347 41.8005857820
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32 0.0099329531 41.8105187351
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33 0.0094656595 41.8199843946
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34 0.0094558153 41.8294402099
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35 0.0093321157 41.8387723256
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36 0.0079012782 41.8466736038
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37 0.0067823187 41.8534559225
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38 0.0066267369 41.8600826594
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39 0.0057022474 41.8657849068
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40 0.0056080879 41.8713929946
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41 0.0055723632 41.8769653578
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42 0.0053086058 41.8822739636
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43 0.0052989227 41.8875728863
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44 0.0050961258 41.8926690121
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45 0.0050764095 41.8977454217
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46 0.0046834925 41.9024289142
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47 0.0046834522 41.9071123664
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48 0.0042505692 41.9113629356
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49 0.0039000420 41.9152629776
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50 0.0038867228 41.9191497004
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51 0.0035025121 41.9226522125
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52 0.0035003930 41.9261526055
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53 0.0028238817 41.9289764872
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54 0.0028233978 41.9317998850
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55 0.0026823608 41.9344822459
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56 0.0026511012 41.9371333470
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57 0.0022694720 41.9394028190
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58 0.0022661233 41.9416689423
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59 0.0022202670 41.9438892094
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60 0.0021362772 41.9460254866
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61 0.0021331631 41.9481586497
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62 0.0019606208 41.9501192705
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63 0.0019369735 41.9520562440
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64 0.0017328100 41.9537890540
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65 0.0015638615 41.9553529155
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66 0.0015611274 41.9569140430
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67 0.0012768387 41.9581908817
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68 0.0012765499 41.9594674316
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69 0.0012700366 41.9607374682
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70 0.0012482566 41.9619857248
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71 0.0012472600 41.9632329848
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72 0.0012359685 41.9644689533
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73 0.0010893768 41.9655583300
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74 0.0010472094 41.9666055395
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75 0.0010336758 41.9676392152
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76 0.0010336625 41.9686728778
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77 0.0009781314 41.9696510092
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78 0.0009215320 41.9705725413
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79 0.0009210066 41.9714935479
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80 0.0008792138 41.9723727617
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81 0.0008172322 41.9731899939
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82 0.0008167008 41.9740066947
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83 0.0007912360 41.9747979307
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84 0.0007902755 41.9755882061
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85 0.0007365706 41.9763247767
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86 0.0006614927 41.9769862694
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87 0.0006529741 41.9776392435
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88 0.0006520009 41.9782912444
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89 0.0005915278 41.9788827722
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90 0.0005356059 41.9794183781
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91 0.0005352570 41.9799536350
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92 0.0005312048 41.9804848399
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93 0.0005126103 41.9809974501
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94 0.0004950822 41.9814925323
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95 0.0004947653 41.9819872976
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96 0.0004800646 41.9824673622
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97 0.0004716344 41.9829389966
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98 0.0004708851 41.9834098817
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99 0.0004704244 41.9838803062
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100 0.0004194456 41.9842997518
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101 0.0004073122 41.9847070640
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102 0.0003966137 41.9851036777
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103 0.0003961440 41.9854998217
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104 0.0003337869 41.9858336086
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105 0.0003328369 41.9861664455
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106 0.0003193914 41.9864858369
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107 0.0003187326 41.9868045695
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108 0.0003033584 41.9871079279
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109 0.0002903935 41.9873983214
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110 0.0002902844 41.9876886058
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111 0.0002876199 41.9879762257
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112 0.0002874329 41.9882636586
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113 0.0002843185 41.9885479771
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114 0.0002836033 41.9888315804
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115 0.0002795806 41.9891111609
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116 0.0002695687 41.9893807296
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117 0.0002667552 41.9896474848
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118 0.0002644180 41.9899119028
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119 0.0002523101 41.9901642129
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120 0.0002439699 41.9904081828
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121 0.0002439283 41.9906521111
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122 0.0002262085 41.9908783196
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123 0.0002150784 41.9910933980
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124 0.0002129944 41.9913063924
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125 0.0002014592 41.9915078516
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126 0.0001995540 41.9917074057
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127 0.0001993356 41.9919067412
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128 0.0001976539 41.9921043952
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129 0.0001974485 41.9923018437
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130 0.0001942297 41.9924960734
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131 0.0001940437 41.9926901172
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132 0.0001806356 41.9928707528
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133 0.0001750737 41.9930458265
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134 0.0001750151 41.9932208415
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135 0.0001708767 41.9933917182
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136 0.0001705158 41.9935622341
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137 0.0001684377 41.9937306718
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138 0.0001661577 41.9938968295
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139 0.0001507349 41.9940475644
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140 0.0001482186 41.9941957830
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141 0.0001478992 41.9943436823
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142 0.0001430414 41.9944867237
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143 0.0001379920 41.9946247157
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144 0.0001374693 41.9947621850
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145 0.0001372160 41.9948994010
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146 0.0001371519 41.9950365528
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147 0.0001369149 41.9951734678
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148 0.0001368852 41.9953103530
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149 0.0001316367 41.9954419896
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150 0.0001299187 41.9955719084
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151 0.0001191412 41.9956910496
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152 0.0001114937 41.9958025433
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153 0.0001114166 41.9959139599
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154 0.0001111193 41.9960250792
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155 0.0001095960 41.9961346752
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156 0.0001093466 41.9962440218
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157 0.0001053347 41.9963493566
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158 0.0001052972 41.9964546538
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159 0.0000990562 41.9965537100
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160 0.0000989914 41.9966527014
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161 0.0000965721 41.9967492735
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162 0.0000965138 41.9968457874
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163 0.0000947815 41.9969405688
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164 0.0000798770 41.9970204458
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165 0.0000797039 41.9971001497
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166 0.0000787267 41.9971788765
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167 0.0000731267 41.9972520032
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168 0.0000729558 41.9973249590
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169 0.0000651219 41.9973900809
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170 0.0000651049 41.9974551858
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171 0.0000643116 41.9975194974
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172 0.0000641163 41.9975836137
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173 0.0000636247 41.9976472384
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174 0.0000627599 41.9977099983
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175 0.0000618419 41.9977718402
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176 0.0000578292 41.9978296694
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177 0.0000532584 41.9978829278
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178 0.0000530541 41.9979359819
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179 0.0000530192 41.9979890011
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180 0.0000529253 41.9980419265
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181 0.0000502827 41.9980922092
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182 0.0000497256 41.9981419348
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183 0.0000496486 41.9981915834
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184 0.0000494857 41.9982410690
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185 0.0000480149 41.9982890840
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186 0.0000466810 41.9983357650
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187 0.0000459672 41.9983817321
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188 0.0000449264 41.9984266586
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189 0.0000447534 41.9984714120
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190 0.0000442982 41.9985157102
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191 0.0000416555 41.9985573658
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192 0.0000409284 41.9985982941
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193 0.0000388274 41.9986371215
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194 0.0000386630 41.9986757844
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195 0.0000377716 41.9987135560
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196 0.0000367769 41.9987503329
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197 0.0000367628 41.9987870957
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198 0.0000357454 41.9988228411
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199 0.0000355335 41.9988583747
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200 0.0000341332 41.9988925079
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201 0.0000340032 41.9989265111
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202 0.0000337615 41.9989602726
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203 0.0000318567 41.9989921293
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204 0.0000306947 41.9990228239
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205 0.0000305477 41.9990533717
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206 0.0000301000 41.9990834717
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207 0.0000295584 41.9991130301
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208 0.0000295485 41.9991425786
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209 0.0000290658 41.9991716445
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210 0.0000287768 41.9992004213
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211 0.0000287561 41.9992291774
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212 0.0000286897 41.9992578671
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213 0.0000273196 41.9992851867
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214 0.0000256188 41.9993108054
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215 0.0000249448 41.9993357502
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216 0.0000248184 41.9993605686
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217 0.0000243462 41.9993849148
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218 0.0000241026 41.9994090173
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219 0.0000240797 41.9994330971
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220 0.0000230084 41.9994561055
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221 0.0000227425 41.9994788480
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222 0.0000208557 41.9994997036
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223 0.0000205505 41.9995202541
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224 0.0000204825 41.9995407366
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225 0.0000204620 41.9995611986
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226 0.0000204100 41.9995816087
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227 0.0000197374 41.9996013461
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228 0.0000189387 41.9996202848
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229 0.0000187307 41.9996390155
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230 0.0000173354 41.9996563510
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231 0.0000172407 41.9996735917
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232 0.0000159121 41.9996895038
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233 0.0000158968 41.9997054006
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234 0.0000158897 41.9997212902
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235 0.0000158673 41.9997371575
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236 0.0000155704 41.9997527279
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237 0.0000154190 41.9997681469
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238 0.0000139036 41.9997820506
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239 0.0000137356 41.9997957862
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240 0.0000131166 41.9998089028
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241 0.0000121798 41.9998210826
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242 0.0000121465 41.9998332291
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243 0.0000121261 41.9998453551
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244 0.0000121149 41.9998574701
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245 0.0000114499 41.9998689199
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246 0.0000113512 41.9998802712
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247 0.0000109313 41.9998912024
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248 0.0000102946 41.9999014971
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249 0.0000102882 41.9999117853
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250 0.0000096545 41.9999214398
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251 0.0000081980 41.9999296378
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252 0.0000081780 41.9999378158
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253 0.0000080659 41.9999458817
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254 0.0000075271 41.9999534088
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255 0.0000075164 41.9999609252
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256 0.0000068212 41.9999677464
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257 0.0000053157 41.9999730621
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258 0.0000051098 41.9999781719
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259 0.0000040432 41.9999822151
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260 0.0000040218 41.9999862369
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261 0.0000038624 41.9999900993
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262 0.0000038468 41.9999939462
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263 0.0000038079 41.9999977541
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264 0.0000022459 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 4.644836 GB ] [ VIRT MEM : 9.742657 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 321.448932 s ] [ CPU TIME: 11498.282063 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 4.644836 GB ] [ VIRT MEM : 9.742657 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 321.450018 s ] [ CPU TIME: 11498.359846 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:05:31
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