463 lines
22 KiB
Plaintext
463 lines
22 KiB
Plaintext
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Date: 15/02/2021 08:33:24
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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_D2h
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Task server running : tcp://172.28.1.32:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.021284 s ] [ CPU TIME: 0.033427 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.040054 s ] [ CPU TIME: 0.033890 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046652 s ] [ CPU TIME: 0.034691 s ] <<<<< ..
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* mo_num 276
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055737 s ] [ CPU TIME: 0.035718 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.208509 s ] [ CPU TIME: 8.173555 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 : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.233963 s ] [ CPU TIME: 9.851233 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 14611860
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* Dimension of the psi arrays 14611860
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* N_int 5
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Read psi_det
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* Number of unique beta determinants 1319457
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* Number of unique alpha determinants 1319457
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Read psi_coef 14611860 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 7.380951 GB ] [ VIRT MEM : 12.357983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 570.741171 s ] [ CPU TIME: 21948.948194 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 : 7.381153 GB ] [ VIRT MEM : 12.357983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 570.775660 s ] [ CPU TIME: 21951.392739 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 1.9839556796 9.9839556796
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6 1.9803340921 11.9642897717
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7 1.9788088268 13.9430985985
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8 1.9764080832 15.9195066818
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9 1.9748550637 17.8943617455
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10 1.9710179518 19.8653796973
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11 1.9651776157 21.8305573130
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12 1.9646158669 23.7951731799
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13 1.9487025886 25.7438757686
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14 1.4682531290 27.2121288975
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15 0.5113011571 27.7234300546
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16 0.0361642359 27.7595942906
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17 0.0223668276 27.7819611182
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18 0.0177587030 27.7997198212
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19 0.0151231619 27.8148429831
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20 0.0139119374 27.8287549205
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21 0.0134709427 27.8422258631
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22 0.0118993761 27.8541252392
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23 0.0113203086 27.8654455479
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24 0.0085604632 27.8740060110
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25 0.0075287445 27.8815347555
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26 0.0071169079 27.8886516634
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27 0.0067318694 27.8953835328
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28 0.0066380371 27.9020215699
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29 0.0064622884 27.9084838583
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30 0.0064280354 27.9149118936
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31 0.0062493615 27.9211612552
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32 0.0054221557 27.9265834108
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33 0.0045328735 27.9311162844
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34 0.0041154334 27.9352317177
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35 0.0040160109 27.9392477286
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36 0.0034235107 27.9426712393
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37 0.0031859425 27.9458571818
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38 0.0028783428 27.9487355245
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39 0.0027057683 27.9514412928
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40 0.0026167012 27.9540579940
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41 0.0025020099 27.9565600039
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42 0.0021984345 27.9587584384
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43 0.0021273012 27.9608857395
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44 0.0019000411 27.9627857806
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45 0.0018247711 27.9646105517
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46 0.0016329372 27.9662434888
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47 0.0015070075 27.9677504964
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48 0.0014763841 27.9692268804
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49 0.0013559136 27.9705827940
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50 0.0012848602 27.9718676542
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51 0.0012202566 27.9730879109
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52 0.0010937471 27.9741816580
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53 0.0010362680 27.9752179261
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54 0.0009733412 27.9761912673
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55 0.0009341699 27.9771254372
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56 0.0008949554 27.9780203926
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57 0.0008162115 27.9788366041
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58 0.0007794366 27.9796160407
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59 0.0006902886 27.9803063293
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60 0.0006670425 27.9809733718
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61 0.0006322941 27.9816056658
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62 0.0006223184 27.9822279843
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63 0.0005714612 27.9827994454
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64 0.0005618934 27.9833613388
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65 0.0005608270 27.9839221658
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66 0.0005297383 27.9844519041
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67 0.0005292364 27.9849811405
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68 0.0005015424 27.9854826830
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69 0.0004454896 27.9859281725
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70 0.0004371082 27.9863652807
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71 0.0004102242 27.9867755049
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72 0.0003660162 27.9871415211
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73 0.0003608304 27.9875023515
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74 0.0003588964 27.9878612479
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75 0.0003511007 27.9882123485
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76 0.0003445092 27.9885568577
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77 0.0003380862 27.9888949439
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78 0.0003322664 27.9892272103
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79 0.0003270912 27.9895543015
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80 0.0002969824 27.9898512838
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81 0.0002878672 27.9901391510
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82 0.0002778889 27.9904170399
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83 0.0002670338 27.9906840737
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84 0.0002610182 27.9909450919
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85 0.0002437421 27.9911888340
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86 0.0002369827 27.9914258168
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87 0.0002251119 27.9916509287
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88 0.0002249680 27.9918758967
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89 0.0002241697 27.9921000664
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90 0.0002217505 27.9923218168
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91 0.0002190237 27.9925408405
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92 0.0002104728 27.9927513133
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93 0.0002014162 27.9929527295
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94 0.0002007653 27.9931534948
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95 0.0001895455 27.9933430403
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96 0.0001848298 27.9935278701
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97 0.0001831146 27.9937109847
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98 0.0001776177 27.9938886024
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99 0.0001705632 27.9940591657
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100 0.0001680434 27.9942272091
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101 0.0001677242 27.9943949333
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102 0.0001577396 27.9945526729
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103 0.0001500816 27.9947027544
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104 0.0001352784 27.9948380328
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105 0.0001318532 27.9949698860
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106 0.0001186623 27.9950885483
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107 0.0001101296 27.9951986779
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108 0.0001074196 27.9953060975
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109 0.0001038335 27.9954099309
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110 0.0001020687 27.9955119996
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111 0.0000941182 27.9956061178
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112 0.0000927605 27.9956988783
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113 0.0000898856 27.9957887639
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114 0.0000895021 27.9958782660
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115 0.0000862931 27.9959645591
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116 0.0000831106 27.9960476697
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117 0.0000783442 27.9961260139
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118 0.0000777192 27.9962037331
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119 0.0000759620 27.9962796951
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120 0.0000739263 27.9963536214
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121 0.0000728069 27.9964264284
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122 0.0000721079 27.9964985363
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123 0.0000682001 27.9965667364
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124 0.0000678750 27.9966346113
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125 0.0000671291 27.9967017404
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126 0.0000648506 27.9967665911
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127 0.0000638814 27.9968304725
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128 0.0000629762 27.9968934487
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129 0.0000608864 27.9969543351
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130 0.0000601401 27.9970144752
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131 0.0000577969 27.9970722721
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132 0.0000565320 27.9971288041
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133 0.0000547974 27.9971836015
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134 0.0000539415 27.9972375430
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135 0.0000527482 27.9972902913
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136 0.0000517614 27.9973420527
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137 0.0000509002 27.9973929529
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138 0.0000499036 27.9974428564
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139 0.0000495400 27.9974923965
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140 0.0000491482 27.9975415447
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141 0.0000484232 27.9975899679
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142 0.0000481322 27.9976381001
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143 0.0000469473 27.9976850474
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144 0.0000464873 27.9977315347
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145 0.0000436817 27.9977752164
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146 0.0000429467 27.9978181631
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147 0.0000417012 27.9978598643
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148 0.0000412932 27.9979011575
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149 0.0000409965 27.9979421540
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150 0.0000403923 27.9979825463
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151 0.0000399139 27.9980224602
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152 0.0000395855 27.9980620457
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153 0.0000386859 27.9981007316
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154 0.0000370582 27.9981377898
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155 0.0000357832 27.9981735730
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156 0.0000348537 27.9982084267
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157 0.0000346776 27.9982431043
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158 0.0000343346 27.9982774389
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159 0.0000338584 27.9983112973
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160 0.0000332368 27.9983445341
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161 0.0000328009 27.9983773350
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162 0.0000319593 27.9984092943
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163 0.0000305927 27.9984398870
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276 0.0000019307 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 7.389839 GB ] [ VIRT MEM : 12.470852 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 570.820338 s ] [ CPU TIME: 21954.527283 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 7.389839 GB ] [ VIRT MEM : 12.470852 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 570.821281 s ] [ CPU TIME: 21954.594749 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:09:38
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