463 lines
22 KiB
Plaintext
463 lines
22 KiB
Plaintext
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Date: 12/03/2021 18:54:25
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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_CASPT2
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Task server running : tcp://172.28.1.62:41279
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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: 0.017745 s ] [ CPU TIME: 0.031808 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: 0.032121 s ] [ CPU TIME: 0.032378 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: 0.042347 s ] [ CPU TIME: 0.033408 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: 0.051783 s ] [ CPU TIME: 0.034433 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.170273 s ] [ CPU TIME: 2.912326 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 : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.199988 s ] [ CPU TIME: 4.677467 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 16701832
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* Dimension of the psi arrays 16701832
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* N_int 5
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Read psi_det
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* Number of unique beta determinants 1629263
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* Number of unique alpha determinants 1629263
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Read psi_coef 16701832 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 7.343430 GB ] [ VIRT MEM : 12.333160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 561.532499 s ] [ CPU TIME: 18051.459439 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 : 7.344055 GB ] [ VIRT MEM : 12.333160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 561.551843 s ] [ CPU TIME: 18052.831349 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 1.9835751062 9.9835751062
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6 1.9795933745 11.9631684807
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7 1.9778166890 13.9409851698
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8 1.9754212611 15.9164064309
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9 1.9735338939 17.8899403248
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10 1.9667326970 19.8566730219
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11 1.9662575279 21.8229305497
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12 1.9636424722 23.7865730220
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13 1.9395560847 25.7261291067
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14 1.9342119646 27.6603410712
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15 0.0489788117 27.7093198829
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16 0.0419833836 27.7513032665
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17 0.0210269541 27.7723302206
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18 0.0175613420 27.7898915626
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19 0.0165293116 27.8064208742
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20 0.0161682740 27.8225891481
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21 0.0143961758 27.8369853240
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22 0.0123702550 27.8493555789
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23 0.0118748620 27.8612304409
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24 0.0097118925 27.8709423334
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25 0.0090745097 27.8800168431
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26 0.0076840490 27.8877008921
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27 0.0073945793 27.8950954714
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28 0.0073318823 27.9024273537
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29 0.0071047336 27.9095320873
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30 0.0068169881 27.9163490754
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31 0.0061357857 27.9224848611
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32 0.0049567253 27.9274415864
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33 0.0044416218 27.9318832082
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34 0.0042366255 27.9361198337
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35 0.0038628889 27.9399827226
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36 0.0031706821 27.9431534048
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37 0.0029590213 27.9461124261
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38 0.0029488422 27.9490612683
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39 0.0025652491 27.9516265174
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40 0.0025115089 27.9541380263
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41 0.0023226499 27.9564606762
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42 0.0022603597 27.9587210358
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43 0.0020727508 27.9607937867
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44 0.0019918112 27.9627855979
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45 0.0016058039 27.9643914018
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46 0.0015506198 27.9659420215
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47 0.0015128626 27.9674548841
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48 0.0014234166 27.9688783007
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49 0.0013649925 27.9702432932
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50 0.0012522451 27.9714955383
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51 0.0011307449 27.9726262832
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52 0.0010834025 27.9737096857
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53 0.0010376616 27.9747473473
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54 0.0010090203 27.9757563676
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55 0.0009789990 27.9767353666
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56 0.0009418967 27.9776772633
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57 0.0008815704 27.9785588336
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58 0.0008522911 27.9794111248
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59 0.0007361815 27.9801473063
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60 0.0006430197 27.9807903259
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61 0.0006335942 27.9814239202
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62 0.0006275862 27.9820515063
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63 0.0006184016 27.9826699079
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64 0.0006171626 27.9832870705
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65 0.0006084286 27.9838954991
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66 0.0005683661 27.9844638652
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67 0.0005629360 27.9850268012
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68 0.0005584844 27.9855852855
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69 0.0004488848 27.9860341704
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70 0.0004419920 27.9864761623
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71 0.0004103956 27.9868865579
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72 0.0003899166 27.9872764745
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73 0.0003761335 27.9876526081
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74 0.0003690626 27.9880216706
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75 0.0003486016 27.9883702722
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76 0.0003412265 27.9887114987
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77 0.0003367933 27.9890482920
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78 0.0003217244 27.9893700164
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79 0.0003135280 27.9896835445
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80 0.0003038686 27.9899874130
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81 0.0003036389 27.9902910519
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82 0.0002643404 27.9905553923
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83 0.0002421760 27.9907975683
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84 0.0002411865 27.9910387548
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85 0.0002400782 27.9912788330
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86 0.0002345421 27.9915133751
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87 0.0002341602 27.9917475353
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88 0.0002305203 27.9919780556
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89 0.0002293426 27.9922073983
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90 0.0002253575 27.9924327558
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91 0.0002207894 27.9926535452
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92 0.0002133960 27.9928669412
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93 0.0002035215 27.9930704627
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94 0.0002025261 27.9932729888
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95 0.0001982685 27.9934712573
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96 0.0001839859 27.9936552432
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97 0.0001819348 27.9938371780
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98 0.0001798853 27.9940170633
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99 0.0001774579 27.9941945212
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100 0.0001538683 27.9943483895
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101 0.0001432157 27.9944916052
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102 0.0001394626 27.9946310678
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103 0.0001374386 27.9947685064
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104 0.0001362870 27.9949047934
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105 0.0001234790 27.9950282723
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106 0.0001162881 27.9951445604
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107 0.0001083855 27.9952529459
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108 0.0001047468 27.9953576927
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109 0.0000995308 27.9954572235
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110 0.0000961378 27.9955533613
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111 0.0000930729 27.9956464343
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112 0.0000928452 27.9957392795
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113 0.0000919261 27.9958312056
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114 0.0000895678 27.9959207734
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115 0.0000894449 27.9960102183
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116 0.0000839942 27.9960942125
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117 0.0000836007 27.9961778132
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118 0.0000800982 27.9962579114
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119 0.0000777172 27.9963356286
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120 0.0000762812 27.9964119098
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121 0.0000737839 27.9964856937
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122 0.0000732848 27.9965589785
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123 0.0000726000 27.9966315786
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124 0.0000693888 27.9967009674
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125 0.0000686509 27.9967696182
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126 0.0000685995 27.9968382177
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127 0.0000669992 27.9969052169
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128 0.0000664889 27.9969717058
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129 0.0000620210 27.9970337268
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130 0.0000617212 27.9970954480
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131 0.0000609423 27.9971563903
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132 0.0000602719 27.9972166622
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133 0.0000584297 27.9972750919
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134 0.0000579771 27.9973330689
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135 0.0000567089 27.9973897779
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136 0.0000554372 27.9974452150
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137 0.0000537886 27.9974990036
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138 0.0000529788 27.9975519823
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139 0.0000515517 27.9976035340
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140 0.0000495841 27.9976531182
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141 0.0000484628 27.9977015810
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142 0.0000483173 27.9977498983
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143 0.0000451861 27.9977950844
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144 0.0000450644 27.9978401489
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145 0.0000437474 27.9978838963
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146 0.0000437426 27.9979276388
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147 0.0000434408 27.9979710796
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148 0.0000427923 27.9980138719
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149 0.0000413824 27.9980552543
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150 0.0000407075 27.9980959618
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151 0.0000395448 27.9981355066
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152 0.0000388802 27.9981743868
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153 0.0000374691 27.9982118559
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154 0.0000371693 27.9982490252
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155 0.0000367500 27.9982857752
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156 0.0000361141 27.9983218893
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157 0.0000354741 27.9983573634
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158 0.0000353901 27.9983927535
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159 0.0000350638 27.9984278173
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160 0.0000332907 27.9984611080
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161 0.0000331715 27.9984942796
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162 0.0000331588 27.9985274384
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276 0.0000015309 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 7.352962 GB ] [ VIRT MEM : 12.451080 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 561.598754 s ] [ CPU TIME: 18056.146825 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 7.352962 GB ] [ VIRT MEM : 12.451080 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 561.599621 s ] [ CPU TIME: 18056.209194 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:09:28
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