266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
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Date: 26/01/2021 06:48:05
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.0.97:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041168 s ] [ CPU TIME: 0.030731 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056840 s ] [ CPU TIME: 0.031172 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068277 s ] [ CPU TIME: 0.032049 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077389 s ] [ CPU TIME: 0.032999 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.134558 s ] [ CPU TIME: 1.881982 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 : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160326 s ] [ CPU TIME: 3.374371 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 15368193
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* Dimension of the psi arrays 15368193
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1350769
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* Number of unique alpha determinants 1350769
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Read psi_coef 15368193 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.175465 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 228.187202 s ] [ CPU TIME: 6066.834491 s ] <<<<< ..
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* Number of active MOs 124
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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
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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
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.. >>>>> [ RES MEM : 4.175892 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 228.216174 s ] [ CPU TIME: 6068.887976 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 1.9849340311 9.9849340311
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6 1.9806456598 11.9655796909
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7 1.9785940621 13.9441737530
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8 1.9757939964 15.9199677494
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9 1.9750165979 17.8949843473
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10 1.9713603658 19.8663447131
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11 1.9645883006 21.8309330137
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12 1.9638167283 23.7947497421
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13 1.9386547210 25.7334044631
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14 1.4515803892 27.1849848523
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15 0.5293393667 27.7143242190
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16 0.0472336606 27.7615578796
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17 0.0247591207 27.7863170003
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18 0.0196552259 27.8059722263
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19 0.0161131148 27.8220853411
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20 0.0149939185 27.8370792596
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21 0.0145398685 27.8516191281
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22 0.0128142572 27.8644333853
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23 0.0121558403 27.8765892256
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24 0.0090889469 27.8856781725
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25 0.0074911136 27.8931692860
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26 0.0071775013 27.9003467874
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27 0.0067804847 27.9071272721
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28 0.0065597323 27.9136870044
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29 0.0064966271 27.9201836314
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30 0.0064215156 27.9266051471
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31 0.0060408922 27.9326460393
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32 0.0053412905 27.9379873298
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33 0.0045904014 27.9425777312
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34 0.0044180199 27.9469957511
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35 0.0041156513 27.9511114023
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36 0.0035610264 27.9546724287
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37 0.0030847161 27.9577571448
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38 0.0029380716 27.9606952164
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39 0.0027471411 27.9634423575
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40 0.0027092500 27.9661516074
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41 0.0025153948 27.9686670023
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42 0.0021801418 27.9708471441
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43 0.0021754874 27.9730226315
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44 0.0017603216 27.9747829531
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45 0.0017516063 27.9765345594
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46 0.0016081038 27.9781426632
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47 0.0014911810 27.9796338442
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48 0.0013671182 27.9810009623
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49 0.0012733639 27.9822743263
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50 0.0011001559 27.9833744822
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51 0.0010634642 27.9844379464
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52 0.0009962287 27.9854341751
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53 0.0008252644 27.9862594395
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54 0.0008088989 27.9870683384
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55 0.0008087151 27.9878770534
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56 0.0007897563 27.9886668098
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57 0.0007031746 27.9893699844
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58 0.0006185221 27.9899885064
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59 0.0005230395 27.9905115459
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60 0.0005183597 27.9910299056
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61 0.0004796730 27.9915095786
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62 0.0004743656 27.9919839442
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63 0.0004625790 27.9924465232
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64 0.0004582674 27.9929047906
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65 0.0004360991 27.9933408897
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66 0.0003595275 27.9937004172
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67 0.0003559629 27.9940563802
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68 0.0003144066 27.9943707867
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69 0.0003091564 27.9946799431
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70 0.0003086697 27.9949886128
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71 0.0003030672 27.9952916800
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72 0.0002956470 27.9955873270
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73 0.0002760834 27.9958634104
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74 0.0002510917 27.9961145021
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75 0.0002458464 27.9963603485
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76 0.0002330422 27.9965933906
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77 0.0002056802 27.9967990708
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78 0.0001901702 27.9969892410
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79 0.0001625732 27.9971518142
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80 0.0001543679 27.9973061821
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81 0.0001539063 27.9974600884
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82 0.0001478923 27.9976079807
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83 0.0001388951 27.9977468758
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84 0.0001373429 27.9978842187
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85 0.0001328704 27.9980170891
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86 0.0001315453 27.9981486344
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87 0.0001291805 27.9982778149
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88 0.0001097084 27.9983875233
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89 0.0001061765 27.9984936998
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90 0.0001054790 27.9985991789
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91 0.0001019147 27.9987010936
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92 0.0000814174 27.9987825110
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93 0.0000769252 27.9988594362
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94 0.0000747426 27.9989341788
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95 0.0000699717 27.9990041505
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96 0.0000650576 27.9990692081
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97 0.0000636174 27.9991328255
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98 0.0000601184 27.9991929439
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99 0.0000569010 27.9992498449
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100 0.0000469082 27.9992967530
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101 0.0000466334 27.9993433865
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102 0.0000457545 27.9993891410
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103 0.0000439172 27.9994330583
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104 0.0000428909 27.9994759492
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105 0.0000397074 27.9995156566
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106 0.0000387635 27.9995544201
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107 0.0000379944 27.9995924145
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108 0.0000374945 27.9996299090
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109 0.0000373104 27.9996672195
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110 0.0000343759 27.9997015953
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111 0.0000311457 27.9997327410
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112 0.0000309923 27.9997637333
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113 0.0000293992 27.9997931325
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114 0.0000243848 27.9998175173
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115 0.0000243205 27.9998418378
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116 0.0000232356 27.9998650734
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117 0.0000230269 27.9998881003
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118 0.0000226206 27.9999107209
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119 0.0000188267 27.9999295476
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120 0.0000131471 27.9999426947
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121 0.0000123954 27.9999550901
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122 0.0000101650 27.9999652550
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123 0.0000073405 27.9999725955
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124 0.0000068628 27.9999794583
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125 0.0000056789 27.9999851372
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126 0.0000053217 27.9999904588
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127 0.0000050521 27.9999955109
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128 0.0000044891 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 228.362749 s ] [ CPU TIME: 6079.252729 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 228.363610 s ] [ CPU TIME: 6079.313480 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:03:54
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