227 lines
9.9 KiB
Plaintext
227 lines
9.9 KiB
Plaintext
Date: 16/11/2020 22:42:25
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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 : triazine
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Task server running : tcp://172.28.0.179:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008995 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.997503 s ] [ CPU TIME: 0.024289 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.999296 s ] [ CPU TIME: 0.024940 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.022192 s ] [ CPU TIME: 0.025929 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.022769 s ] [ CPU TIME: 0.026380 s ] <<<<< ..
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* mo_num 99
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011021 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.103879 s ] [ CPU TIME: 1.377754 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 : 0.011021 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.136159 s ] [ CPU TIME: 3.469582 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 2
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Read psi_det
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* Number of unique beta determinants 1175131
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* Number of unique alpha determinants 1204721
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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 : 2.213055 GB ] [ VIRT MEM : 7.145599 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 159.723897 s ] [ CPU TIME: 3848.718680 s ] <<<<< ..
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* Number of active MOs 93
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* Number of core MOs 6
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4 5 6
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Active MOs:
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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
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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
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.. >>>>> [ RES MEM : 2.213234 GB ] [ VIRT MEM : 7.145599 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 159.738562 s ] [ CPU TIME: 3849.759370 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 2.0000000000 12.0000000000
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7 1.9893601875 13.9893601875
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8 1.9874116002 15.9767717876
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9 1.9874099857 17.9641817733
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10 1.9824631526 19.9466449259
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11 1.9824490691 21.9290939949
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12 1.9816045637 23.9106985586
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13 1.9785268009 25.8892253595
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14 1.9773329559 27.8665583155
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15 1.9773241581 29.8438824735
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16 1.9750838562 31.8189663298
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17 1.9731380391 33.7921043689
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18 1.9731128689 35.7652172378
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19 1.9701993890 37.7354166268
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20 1.9443916858 39.6798083127
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21 1.9389132517 41.6187215643
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22 0.0519265243 41.6706480886
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23 0.0469445008 41.7175925894
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24 0.0235162937 41.7411088830
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25 0.0184267435 41.7595356265
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26 0.0184122987 41.7779479252
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27 0.0158030796 41.7937510048
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28 0.0144376786 41.8081886834
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29 0.0144265116 41.8226151950
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30 0.0117982682 41.8344134632
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31 0.0113985192 41.8458119825
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32 0.0101737815 41.8559857639
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33 0.0101715623 41.8661573262
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34 0.0073889097 41.8735462358
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35 0.0073842134 41.8809304493
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36 0.0065227266 41.8874531759
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37 0.0058924144 41.8933455903
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38 0.0055995966 41.8989451869
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39 0.0050219948 41.9039671817
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40 0.0045485621 41.9085157438
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41 0.0044671898 41.9129829336
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42 0.0044611831 41.9174441167
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43 0.0043760867 41.9218202034
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44 0.0042499456 41.9260701490
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45 0.0042497881 41.9303199371
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46 0.0040159689 41.9343359060
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47 0.0040135574 41.9383494634
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48 0.0040128035 41.9423622669
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49 0.0040065712 41.9463688381
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50 0.0039358599 41.9503046980
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51 0.0034631117 41.9537678097
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52 0.0034623902 41.9572301999
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53 0.0030116876 41.9602418875
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54 0.0029861064 41.9632279939
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55 0.0020320712 41.9652600651
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56 0.0020151682 41.9672752333
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57 0.0019412121 41.9692164455
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58 0.0019388169 41.9711552623
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59 0.0018853857 41.9730406480
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60 0.0017130369 41.9747536849
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61 0.0017119900 41.9764656749
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62 0.0016685546 41.9781342295
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63 0.0015001139 41.9796343434
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64 0.0014902650 41.9811246085
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65 0.0012003673 41.9823249757
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66 0.0011992987 41.9835242744
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67 0.0011231555 41.9846474299
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68 0.0010925574 41.9857399874
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69 0.0009742286 41.9867142160
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70 0.0008531920 41.9875674080
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71 0.0008531663 41.9884205742
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72 0.0008193798 41.9892399540
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73 0.0008191512 41.9900591052
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74 0.0008179779 41.9908770831
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75 0.0007631689 41.9916402520
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76 0.0007611528 41.9924014048
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77 0.0007603145 41.9931617193
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78 0.0007353832 41.9938971025
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79 0.0006290275 41.9945261299
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80 0.0005383051 41.9950644350
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81 0.0005209648 41.9955853999
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82 0.0004420401 41.9960274399
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83 0.0004418864 41.9964693264
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84 0.0004240704 41.9968933968
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85 0.0003823209 41.9972757177
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86 0.0003822917 41.9976580095
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87 0.0003578273 41.9980158368
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88 0.0002984196 41.9983142564
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89 0.0002689700 41.9985832264
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90 0.0002687273 41.9988519537
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91 0.0001814589 41.9990334126
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92 0.0001807373 41.9992141499
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93 0.0001458429 41.9993599928
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94 0.0001360524 41.9994960453
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95 0.0001355769 41.9996316221
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96 0.0001159217 41.9997475438
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97 0.0000914253 41.9998389691
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98 0.0000911168 41.9999300859
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99 0.0000699141 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.218227 GB ] [ VIRT MEM : 7.235775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 159.767033 s ] [ CPU TIME: 3851.773597 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.218227 GB ] [ VIRT MEM : 7.235775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 159.768049 s ] [ CPU TIME: 3851.845544 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:51
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