463 lines
22 KiB
Plaintext
463 lines
22 KiB
Plaintext
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Date: 06/03/2021 18:38:17
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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 : CBD_D4h
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Task server running : tcp://172.28.1.108:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050838 s ] [ CPU TIME: 0.032210 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064531 s ] [ CPU TIME: 0.032758 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086171 s ] [ CPU TIME: 0.033603 s ] <<<<< ..
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* mo_num 276
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096040 s ] [ CPU TIME: 0.034678 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.151123 s ] [ CPU TIME: 1.831629 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 : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.185300 s ] [ CPU TIME: 3.947082 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 12253458
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* Dimension of the psi arrays 12253458
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* N_int 5
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Read psi_det
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* Number of unique beta determinants 1268434
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* Number of unique alpha determinants 1268434
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Read psi_coef 12253458 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 6.216816 GB ] [ VIRT MEM : 11.198162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.799443 s ] [ CPU TIME: 15486.122607 s ] <<<<< ..
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* Number of active MOs 272
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* Number of core MOs 4
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
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95 96 97 98 99 100
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101 102 103 104 105 106
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107 108 109 110 111 112
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113 114 115 116 117 118
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119 120 121 122 123 124
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125 126 127 128 129 130
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131 132 133 134 135 136
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137 138 139 140 141 142
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143 144 145 146 147 148
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149 150 151 152 153 154
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155 156 157 158 159 160
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161 162 163 164 165 166
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167 168 169 170 171 172
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173 174 175 176 177 178
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179 180 181 182 183 184
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185 186 187 188 189 190
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191 192 193 194 195 196
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197 198 199 200 201 202
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203 204 205 206 207 208
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209 210 211 212 213 214
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215 216 217 218 219 220
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221 222 223 224 225 226
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227 228 229 230 231 232
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233 234 235 236 237 238
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239 240 241 242 243 244
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245 246 247 248 249 250
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251 252 253 254 255 256
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257 258 259 260 261 262
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263 264 265 266 267 268
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269 270 271 272 273 274
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275 276
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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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265 266 267 268 269 270
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271 272 273 274 275 276
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.. >>>>> [ RES MEM : 6.217537 GB ] [ VIRT MEM : 11.198162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.810624 s ] [ CPU TIME: 15486.916613 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 1.9839075215 9.9839075215
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6 1.9797443390 11.9636518605
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7 1.9791986593 13.9428505198
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8 1.9764467209 15.9192972407
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9 1.9748714762 17.8941687169
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10 1.9683855054 19.8625542223
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11 1.9681008450 21.8306550673
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12 1.9660700058 23.7967250730
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13 1.9440608811 25.7407859541
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14 1.4721756996 27.2129616537
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15 0.5103743794 27.7233360331
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16 0.0377063031 27.7610423362
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17 0.0190957160 27.7801380522
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18 0.0172030207 27.7973410729
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19 0.0158782045 27.8132192773
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20 0.0149297361 27.8281490134
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21 0.0137350160 27.8418840294
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22 0.0117035376 27.8535875670
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23 0.0114414940 27.8650290611
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24 0.0086215093 27.8736505704
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25 0.0078164234 27.8814669938
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26 0.0071151278 27.8885821216
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27 0.0070837237 27.8956658453
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28 0.0067016460 27.9023674913
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29 0.0065486767 27.9089161680
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30 0.0065269428 27.9154431108
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31 0.0054563780 27.9208994888
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32 0.0054229778 27.9263224666
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33 0.0046294664 27.9309519330
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34 0.0046291079 27.9355810408
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35 0.0040726841 27.9396537250
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36 0.0033819539 27.9430356788
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37 0.0029567333 27.9459924121
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38 0.0028820930 27.9488745051
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39 0.0027807297 27.9516552348
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40 0.0025167710 27.9541720058
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41 0.0024873969 27.9566594027
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42 0.0022987896 27.9589581924
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43 0.0021697942 27.9611279866
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44 0.0019094470 27.9630374336
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45 0.0016941280 27.9647315616
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46 0.0015526150 27.9662841767
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47 0.0014855785 27.9677697551
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48 0.0014200013 27.9691897564
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49 0.0013543318 27.9705440882
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50 0.0013355548 27.9718796430
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51 0.0012402109 27.9731198539
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52 0.0010567014 27.9741765553
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53 0.0010405738 27.9752171291
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54 0.0010143995 27.9762315286
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55 0.0009943259 27.9772258545
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56 0.0008692950 27.9780951495
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57 0.0008113875 27.9789065371
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58 0.0007920512 27.9796985883
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59 0.0007055931 27.9804041815
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60 0.0006810481 27.9810852295
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61 0.0006302580 27.9817154875
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62 0.0005829427 27.9822984303
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63 0.0005782241 27.9828766544
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64 0.0005741840 27.9834508383
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65 0.0005517253 27.9840025636
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66 0.0005340860 27.9845366496
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67 0.0005271505 27.9850638000
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68 0.0005071326 27.9855709326
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69 0.0004315995 27.9860025322
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70 0.0004285074 27.9864310395
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71 0.0004125772 27.9868436168
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72 0.0003978308 27.9872414475
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73 0.0003712246 27.9876126722
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74 0.0003522085 27.9879648807
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75 0.0003431916 27.9883080723
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76 0.0003335201 27.9886415925
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77 0.0003200585 27.9889616510
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78 0.0003177007 27.9892793516
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79 0.0003105167 27.9895898684
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80 0.0003057844 27.9898956527
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81 0.0002932743 27.9901889271
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82 0.0002864467 27.9904753737
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83 0.0002340114 27.9907093851
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84 0.0002268203 27.9909362054
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85 0.0002260255 27.9911622309
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86 0.0002256146 27.9913878455
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87 0.0002242475 27.9916120930
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88 0.0002221922 27.9918342852
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89 0.0002216639 27.9920559491
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90 0.0002187498 27.9922746989
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91 0.0002163989 27.9924910978
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92 0.0002086751 27.9926997728
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93 0.0002031909 27.9929029638
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94 0.0002021351 27.9931050988
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95 0.0001923431 27.9932974419
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96 0.0001873455 27.9934847874
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97 0.0001863817 27.9936711691
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98 0.0001753107 27.9938464799
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99 0.0001737172 27.9940201971
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100 0.0001734383 27.9941936354
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101 0.0001715748 27.9943652102
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102 0.0001579170 27.9945231271
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103 0.0001480804 27.9946712075
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104 0.0001377041 27.9948089116
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105 0.0001235310 27.9949324427
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106 0.0001182905 27.9950507331
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107 0.0001157903 27.9951665234
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108 0.0001046821 27.9952712055
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109 0.0001021251 27.9953733306
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110 0.0000997854 27.9954731159
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111 0.0000954044 27.9955685204
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112 0.0000915829 27.9956601033
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113 0.0000896520 27.9957497552
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114 0.0000893284 27.9958390836
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115 0.0000865790 27.9959256625
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116 0.0000818282 27.9960074907
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117 0.0000816886 27.9960891793
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118 0.0000811340 27.9961703133
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119 0.0000760835 27.9962463968
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120 0.0000758852 27.9963222820
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121 0.0000710021 27.9963932841
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122 0.0000697442 27.9964630282
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123 0.0000684600 27.9965314882
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124 0.0000682352 27.9965997235
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125 0.0000657734 27.9966654969
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126 0.0000643505 27.9967298474
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127 0.0000629837 27.9967928311
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128 0.0000612281 27.9968540591
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129 0.0000604887 27.9969145478
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130 0.0000578224 27.9969723702
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131 0.0000565493 27.9970289195
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132 0.0000556222 27.9970845417
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133 0.0000551820 27.9971397237
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134 0.0000546510 27.9971943747
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135 0.0000538797 27.9972482543
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136 0.0000525588 27.9973008131
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137 0.0000511275 27.9973519406
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138 0.0000502498 27.9974021904
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139 0.0000501841 27.9974523745
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140 0.0000487425 27.9975011170
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141 0.0000487414 27.9975498584
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142 0.0000466592 27.9975965176
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143 0.0000466511 27.9976431687
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144 0.0000452570 27.9976884257
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145 0.0000443728 27.9977327985
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146 0.0000440734 27.9977768719
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147 0.0000423742 27.9978192462
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148 0.0000423477 27.9978615938
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149 0.0000408802 27.9979024740
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150 0.0000403723 27.9979428464
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151 0.0000382341 27.9979810804
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152 0.0000378345 27.9980189150
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153 0.0000375151 27.9980564301
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154 0.0000367492 27.9980931793
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155 0.0000366248 27.9981298040
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156 0.0000363070 27.9981661110
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157 0.0000358818 27.9982019927
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158 0.0000357852 27.9982377780
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159 0.0000329598 27.9982707378
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160 0.0000326293 27.9983033670
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161 0.0000325737 27.9983359407
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162 0.0000313023 27.9983672430
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163 0.0000304025 27.9983976456
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======== ================ ================
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.. >>>>> [ RES MEM : 6.230175 GB ] [ VIRT MEM : 11.316082 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.862477 s ] [ CPU TIME: 15490.562675 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 6.230175 GB ] [ VIRT MEM : 11.316082 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 433.863296 s ] [ CPU TIME: 15490.621474 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:07:21
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