463 lines
22 KiB
Plaintext
463 lines
22 KiB
Plaintext
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Date: 15/03/2021 05:07:31
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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 : CBD_D4h
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Task server running : tcp://172.28.0.226:41279
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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: 0.032046 s ] [ CPU TIME: 0.031397 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: 0.040162 s ] [ CPU TIME: 0.031804 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: 0.048311 s ] [ CPU TIME: 0.032747 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: 0.060443 s ] [ CPU TIME: 0.033627 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: 0.090820 s ] [ CPU TIME: 0.826604 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: 0.118996 s ] [ CPU TIME: 2.706657 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 12915471
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* Dimension of the psi arrays 12915471
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* N_int 5
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Read psi_det
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* Number of unique beta determinants 1194923
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* Number of unique alpha determinants 1194923
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Read psi_coef 12915471 3
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 6.825066 GB ] [ VIRT MEM : 11.810669 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 489.081955 s ] [ CPU TIME: 16739.288969 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 : 6.825161 GB ] [ VIRT MEM : 11.810669 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 489.114663 s ] [ CPU TIME: 16741.607561 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 1.9840808153 9.9840808153
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6 1.9796575762 11.9637383915
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7 1.9790830128 13.9428214043
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8 1.9763103418 15.9191317461
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9 1.9748727719 17.8940045181
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10 1.9685915442 19.8625960623
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11 1.9683410288 21.8309370911
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12 1.9664066848 23.7973437759
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13 1.9457077100 25.7430514859
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14 1.3113368669 27.0543883528
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15 0.3484383656 27.4028267184
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16 0.3325201126 27.7353468310
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17 0.0308442598 27.7661910909
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18 0.0187976634 27.7849887542
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19 0.0168338539 27.8018226081
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20 0.0155774881 27.8174000962
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21 0.0146114714 27.8320115675
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22 0.0135197667 27.8455313342
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23 0.0117604812 27.8572918155
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24 0.0115096910 27.8688015065
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25 0.0086855912 27.8774870977
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26 0.0076519148 27.8851390125
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27 0.0069801463 27.8921191587
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28 0.0069436506 27.8990628094
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29 0.0066156744 27.9056784838
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30 0.0061858767 27.9118643604
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31 0.0061169040 27.9179812644
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32 0.0052466208 27.9232278852
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33 0.0052338641 27.9284617494
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34 0.0044474817 27.9329092311
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35 0.0043013999 27.9372106309
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36 0.0037252095 27.9409358404
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37 0.0031091552 27.9440449956
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38 0.0028679439 27.9469129396
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39 0.0028030510 27.9497159906
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40 0.0026795701 27.9523955607
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41 0.0023936592 27.9547892200
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42 0.0023073606 27.9570965806
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43 0.0021430653 27.9592396459
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44 0.0021218413 27.9613614873
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45 0.0018371926 27.9631986799
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46 0.0016342537 27.9648329336
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47 0.0014907111 27.9663236447
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48 0.0014434821 27.9677671267
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49 0.0013977633 27.9691648900
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50 0.0013570416 27.9705219316
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51 0.0012707363 27.9717926679
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52 0.0011994445 27.9729921124
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53 0.0010063038 27.9739984162
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54 0.0009744304 27.9749728465
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55 0.0009645857 27.9759374322
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56 0.0009423052 27.9768797374
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57 0.0008357172 27.9777154546
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58 0.0007640950 27.9784795497
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59 0.0006851315 27.9791646812
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60 0.0006538997 27.9798185808
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61 0.0006306848 27.9804492656
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62 0.0006140316 27.9810632972
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63 0.0005751760 27.9816384732
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64 0.0005733744 27.9822118476
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65 0.0005624821 27.9827743297
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66 0.0005521932 27.9833265229
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67 0.0005411484 27.9838676713
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68 0.0005189119 27.9843865832
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69 0.0005001173 27.9848867005
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70 0.0004374059 27.9853241064
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71 0.0004318619 27.9857559683
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72 0.0004202241 27.9861761924
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73 0.0003863435 27.9865625359
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74 0.0003828343 27.9869453702
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75 0.0003560199 27.9873013901
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76 0.0003499904 27.9876513805
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77 0.0003405657 27.9879919462
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78 0.0003402040 27.9883321502
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79 0.0003287308 27.9886608810
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80 0.0002976288 27.9889585098
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81 0.0002905920 27.9892491018
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82 0.0002846573 27.9895337591
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83 0.0002783645 27.9898121236
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84 0.0002485232 27.9900606467
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85 0.0002280775 27.9902887242
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86 0.0002202207 27.9905089449
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87 0.0002184973 27.9907274422
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88 0.0002162654 27.9909437076
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89 0.0002123198 27.9911560274
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90 0.0002119942 27.9913680216
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91 0.0002113323 27.9915793539
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92 0.0002094509 27.9917888048
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93 0.0002040297 27.9919928345
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94 0.0002005882 27.9921934228
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95 0.0001919923 27.9923854150
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96 0.0001829410 27.9925683560
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97 0.0001823557 27.9927507117
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98 0.0001817014 27.9929324131
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99 0.0001688802 27.9931012933
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100 0.0001627421 27.9932640354
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101 0.0001593170 27.9934233524
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102 0.0001551114 27.9935784637
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103 0.0001546777 27.9937331415
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104 0.0001448526 27.9938779940
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105 0.0001447240 27.9940227180
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106 0.0001307449 27.9941534630
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107 0.0001239423 27.9942774052
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108 0.0001227916 27.9944001968
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109 0.0001180212 27.9945182180
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110 0.0001099800 27.9946281980
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111 0.0001058137 27.9947340117
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112 0.0001023922 27.9948364039
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113 0.0001006864 27.9949370903
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114 0.0000965382 27.9950336285
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115 0.0000963415 27.9951299700
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116 0.0000962904 27.9952262604
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117 0.0000909624 27.9953172228
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118 0.0000893787 27.9954066015
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119 0.0000883434 27.9954949449
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120 0.0000833028 27.9955782477
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121 0.0000822752 27.9956605229
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122 0.0000787755 27.9957392983
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123 0.0000785935 27.9958178919
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124 0.0000764085 27.9958943003
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125 0.0000742250 27.9959685253
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126 0.0000728782 27.9960414035
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127 0.0000704249 27.9961118284
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128 0.0000696435 27.9961814719
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129 0.0000656747 27.9962471466
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130 0.0000653309 27.9963124775
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131 0.0000639469 27.9963764244
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132 0.0000616696 27.9964380940
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133 0.0000616364 27.9964997304
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134 0.0000596320 27.9965593625
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135 0.0000595109 27.9966188734
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136 0.0000583599 27.9966772333
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137 0.0000570626 27.9967342958
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138 0.0000556470 27.9967899428
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139 0.0000552575 27.9968452002
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140 0.0000541755 27.9968993757
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141 0.0000534179 27.9969527936
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142 0.0000530546 27.9970058482
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143 0.0000526320 27.9970584802
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144 0.0000524473 27.9971109275
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145 0.0000517051 27.9971626325
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146 0.0000510976 27.9972137302
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147 0.0000510499 27.9972647801
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148 0.0000471231 27.9973119032
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149 0.0000457489 27.9973576522
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150 0.0000450074 27.9974026595
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151 0.0000424734 27.9974451330
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152 0.0000423934 27.9974875263
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153 0.0000422730 27.9975297993
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154 0.0000418028 27.9975716021
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155 0.0000410256 27.9976126277
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156 0.0000408092 27.9976534369
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157 0.0000407968 27.9976942337
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158 0.0000400935 27.9977343272
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159 0.0000382193 27.9977725465
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160 0.0000378181 27.9978103646
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161 0.0000375911 27.9978479558
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162 0.0000372388 27.9978851946
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======== ================ ================
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.. >>>>> [ RES MEM : 6.835079 GB ] [ VIRT MEM : 11.926876 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 489.295001 s ] [ CPU TIME: 16754.090992 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 6.835079 GB ] [ VIRT MEM : 11.926876 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 489.295823 s ] [ CPU TIME: 16754.120545 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:08:15
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