370 lines
17 KiB
Plaintext
370 lines
17 KiB
Plaintext
Date: 02/11/2020 12:59:59
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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 : imidazole
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Task server running : tcp://172.28.1.29:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047205 s ] [ CPU TIME: 0.020320 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.180566 s ] [ CPU TIME: 0.020864 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221508 s ] [ CPU TIME: 0.021975 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.222083 s ] [ CPU TIME: 0.022382 s ] <<<<< ..
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* mo_num 206
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.443580 s ] [ CPU TIME: 4.410130 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 : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.479949 s ] [ CPU TIME: 6.820228 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10485760
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* Dimension of the psi arrays 10485760
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* N_int 4
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Read psi_det
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* Number of unique beta determinants 1099100
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* Number of unique alpha determinants 1071064
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Read psi_coef 10485760 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.822987 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 390.319755 s ] [ CPU TIME: 16646.038610 s ] <<<<< ..
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* Number of active MOs 201
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* Number of core MOs 5
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4 5
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90 91 92 93 94 95
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96 97 98 99 100 101
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102 103 104 105 106 107
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108 109 110 111 112 113
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114 115 116 117 118 119
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120 121 122 123 124 125
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126 127 128 129 130 131
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132 133 134 135 136 137
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138 139 140 141 142 143
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144 145 146 147 148 149
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150 151 152 153 154 155
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156 157 158 159 160 161
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162 163 164 165 166 167
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168 169 170 171 172 173
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174 175 176 177 178 179
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180 181 182 183 184 185
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186 187 188 189 190 191
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192 193 194 195 196 197
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198 199 200 201 202 203
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204 205 206
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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
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.. >>>>> [ RES MEM : 3.823101 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 390.324555 s ] [ CPU TIME: 16646.381211 s ] <<<<< ..
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MOs are now **Natural**
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Eigenvalues
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-----------
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======== ================ ================
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MO Eigenvalue Cumulative
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======== ================ ================
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1 2.0000000000 2.0000000000
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2 2.0000000000 4.0000000000
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3 2.0000000000 6.0000000000
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4 2.0000000000 8.0000000000
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5 2.0000000000 10.0000000000
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6 1.9873371353 11.9873371353
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7 1.9849678592 13.9723049944
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8 1.9838426564 15.9561476508
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9 1.9799613048 17.9361089556
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10 1.9795705195 19.9156794752
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11 1.9784000795 21.8940795547
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12 1.9746976237 23.8687771783
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13 1.9736658644 25.8424430427
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14 1.9731298213 27.8155728640
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15 1.9717117708 29.7872846349
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16 1.9709021139 31.7581867487
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17 1.9604595536 33.7186463023
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18 1.9530442811 35.6716905835
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19 0.0373843881 35.7090749716
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20 0.0307326221 35.7398075936
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21 0.0180621668 35.7578697605
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22 0.0160168524 35.7738866129
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23 0.0147537006 35.7886403135
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24 0.0143454064 35.8029857199
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25 0.0123450741 35.8153307940
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26 0.0118040441 35.8271348381
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27 0.0108258223 35.8379606604
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28 0.0098586377 35.8478192981
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29 0.0089532412 35.8567725394
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30 0.0072364352 35.8640089746
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31 0.0069230983 35.8709320729
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32 0.0067918636 35.8777239364
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33 0.0061858047 35.8839097411
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34 0.0057388778 35.8896486189
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35 0.0057082412 35.8953568600
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36 0.0054887727 35.9008456327
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37 0.0054323504 35.9062779831
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38 0.0052461805 35.9115241636
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39 0.0052338654 35.9167580290
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40 0.0050302729 35.9217883019
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41 0.0047266731 35.9265149750
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42 0.0044227465 35.9309377215
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43 0.0041638624 35.9351015838
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44 0.0034342820 35.9385358658
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45 0.0030823548 35.9416182206
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46 0.0030282852 35.9446465058
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47 0.0025089870 35.9471554929
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48 0.0023956261 35.9495511190
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49 0.0023897703 35.9519408893
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50 0.0023119831 35.9542528723
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51 0.0021624463 35.9564153187
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52 0.0021191768 35.9585344954
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53 0.0018363020 35.9603707974
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54 0.0017950607 35.9621658582
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55 0.0017407777 35.9639066359
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56 0.0013176600 35.9652242959
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57 0.0012638421 35.9664881380
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58 0.0012596767 35.9677478147
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59 0.0011958811 35.9689436958
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60 0.0010969665 35.9700406623
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61 0.0010882998 35.9711289621
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62 0.0010714743 35.9722004364
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63 0.0010539853 35.9732544217
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64 0.0009923180 35.9742467397
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65 0.0009441060 35.9751908458
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66 0.0009280743 35.9761189200
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67 0.0008847591 35.9770036791
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68 0.0008420538 35.9778457329
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69 0.0007943717 35.9786401045
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70 0.0007420435 35.9793821480
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71 0.0007180092 35.9801001572
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72 0.0006790790 35.9807792362
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73 0.0006480282 35.9814272644
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74 0.0006127484 35.9820400128
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75 0.0005885986 35.9826286114
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76 0.0005475153 35.9831761267
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77 0.0005173921 35.9836935188
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78 0.0005158289 35.9842093477
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79 0.0004895722 35.9846989199
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80 0.0004566415 35.9851555614
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81 0.0004504908 35.9856060522
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82 0.0004446782 35.9860507304
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83 0.0004398419 35.9864905723
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84 0.0004215321 35.9869121043
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85 0.0004000586 35.9873121630
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86 0.0003744019 35.9876865649
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87 0.0003452233 35.9880317882
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88 0.0003443807 35.9883761689
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89 0.0003428599 35.9887190288
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90 0.0003424437 35.9890614725
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91 0.0003335358 35.9893950083
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92 0.0003219363 35.9897169447
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93 0.0003055207 35.9900224654
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94 0.0003023021 35.9903247675
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95 0.0002988638 35.9906236313
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96 0.0002945061 35.9909181374
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97 0.0002805594 35.9911986968
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98 0.0002695960 35.9914682927
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99 0.0002683991 35.9917366919
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100 0.0002677937 35.9920044856
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101 0.0002591929 35.9922636785
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102 0.0002486414 35.9925123199
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103 0.0002359734 35.9927482933
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104 0.0002329680 35.9929812614
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105 0.0002283917 35.9932096531
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106 0.0002174357 35.9934270888
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107 0.0002121941 35.9936392829
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108 0.0002032427 35.9938425256
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109 0.0001979192 35.9940404448
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110 0.0001899680 35.9942304128
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111 0.0001897893 35.9944202021
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112 0.0001833353 35.9946035374
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113 0.0001733280 35.9947768654
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114 0.0001715073 35.9949483727
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115 0.0001697100 35.9951180827
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116 0.0001636804 35.9952817631
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117 0.0001590748 35.9954408379
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118 0.0001571632 35.9955980011
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119 0.0001529128 35.9957509139
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120 0.0001477022 35.9958986161
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121 0.0001472087 35.9960458248
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122 0.0001422805 35.9961881053
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123 0.0001411264 35.9963292318
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124 0.0001356131 35.9964648449
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125 0.0001352653 35.9966001102
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126 0.0001205212 35.9967206314
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127 0.0001201945 35.9968408259
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128 0.0001167768 35.9969576027
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129 0.0001158781 35.9970734808
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130 0.0001095586 35.9971830394
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131 0.0001077749 35.9972908142
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132 0.0000982213 35.9973890356
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133 0.0000953717 35.9974844073
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134 0.0000877582 35.9975721655
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135 0.0000832989 35.9976554644
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136 0.0000824586 35.9977379230
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137 0.0000777719 35.9978156949
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138 0.0000763998 35.9978920947
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139 0.0000731629 35.9979652576
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140 0.0000728773 35.9980381349
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141 0.0000699958 35.9981081307
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142 0.0000676362 35.9981757669
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143 0.0000627731 35.9982385400
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144 0.0000620735 35.9983006135
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145 0.0000585655 35.9983591790
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146 0.0000578832 35.9984170622
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147 0.0000560488 35.9984731110
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148 0.0000541473 35.9985272583
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149 0.0000521047 35.9985793629
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150 0.0000518152 35.9986311781
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151 0.0000510705 35.9986822486
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152 0.0000501429 35.9987323916
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153 0.0000475313 35.9987799228
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154 0.0000459200 35.9988258428
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155 0.0000448986 35.9988707414
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156 0.0000441554 35.9989148968
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157 0.0000422181 35.9989571149
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158 0.0000408101 35.9989979250
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159 0.0000404622 35.9990383871
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160 0.0000391884 35.9990775756
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161 0.0000376077 35.9991151833
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162 0.0000368207 35.9991520040
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163 0.0000361290 35.9991881330
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164 0.0000359312 35.9992240642
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165 0.0000357044 35.9992597686
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166 0.0000339728 35.9992937414
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167 0.0000335542 35.9993272956
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168 0.0000320130 35.9993593086
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169 0.0000315652 35.9993908739
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170 0.0000315449 35.9994224188
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171 0.0000292915 35.9994517103
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172 0.0000287231 35.9994804334
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173 0.0000278775 35.9995083109
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174 0.0000269670 35.9995352779
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175 0.0000266567 35.9995619346
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176 0.0000254571 35.9995873917
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177 0.0000249814 35.9996123730
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178 0.0000243093 35.9996366824
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179 0.0000232408 35.9996599231
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180 0.0000221188 35.9996820419
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181 0.0000220025 35.9997040444
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182 0.0000210001 35.9997250445
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183 0.0000201561 35.9997452006
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184 0.0000190809 35.9997642815
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185 0.0000183798 35.9997826613
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186 0.0000180643 35.9998007256
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187 0.0000166259 35.9998173515
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188 0.0000159133 35.9998332648
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189 0.0000150160 35.9998482808
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190 0.0000144403 35.9998627211
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191 0.0000131946 35.9998759157
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192 0.0000130994 35.9998890151
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193 0.0000120298 35.9999010449
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194 0.0000116661 35.9999127110
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195 0.0000112193 35.9999239304
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196 0.0000102280 35.9999341584
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197 0.0000100577 35.9999442161
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198 0.0000097070 35.9999539230
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199 0.0000086629 35.9999625859
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200 0.0000082204 35.9999708063
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201 0.0000076267 35.9999784330
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202 0.0000068369 35.9999852699
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203 0.0000043304 35.9999896003
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204 0.0000036846 35.9999932849
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205 0.0000035044 35.9999967892
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206 0.0000032108 36.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 390.370967 s ] [ CPU TIME: 16649.665426 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 390.372007 s ] [ CPU TIME: 16649.738683 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:06:36
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