266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
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Date: 22/01/2021 05:24:53
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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://172.28.1.105:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.017498 s ] [ CPU TIME: 0.031458 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023895 s ] [ CPU TIME: 0.031997 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.036112 s ] [ CPU TIME: 0.032867 s ] <<<<< ..
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* mo_num 128
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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: 0.050863 s ] [ CPU TIME: 0.033927 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092051 s ] [ CPU TIME: 1.342770 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 : 0.019497 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109106 s ] [ CPU TIME: 2.396630 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 12810966
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* Dimension of the psi arrays 12810966
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1219869
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* Number of unique alpha determinants 1219869
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Read psi_coef 12810966 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.492569 GB ] [ VIRT MEM : 8.477139 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.343969 s ] [ CPU TIME: 4523.834509 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 : 3.493027 GB ] [ VIRT MEM : 8.477139 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.352856 s ] [ CPU TIME: 4524.465494 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 1.9848024825 9.9848024825
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6 1.9801168345 11.9649193170
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7 1.9787873020 13.9437066190
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8 1.9759208182 15.9196274372
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9 1.9752592197 17.8948866569
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10 1.9712885105 19.8661751675
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11 1.9634681744 21.8296433419
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12 1.9625814817 23.7922248236
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13 1.9077395117 25.6999643353
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14 1.0161676689 26.7161320041
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15 0.9721870678 27.6883190719
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16 0.0670141750 27.7553332469
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17 0.0264884783 27.7818217252
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18 0.0209261526 27.8027478778
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19 0.0159873729 27.8187352507
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20 0.0147658344 27.8335010851
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21 0.0143974749 27.8478985600
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22 0.0126652884 27.8605638484
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23 0.0120362191 27.8726000676
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24 0.0092210559 27.8818211235
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25 0.0090247410 27.8908458645
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26 0.0075099756 27.8983558401
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27 0.0066747737 27.9050306138
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28 0.0065879544 27.9116185681
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29 0.0065137867 27.9181323549
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30 0.0064059685 27.9245383234
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31 0.0060862881 27.9306246114
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32 0.0049865293 27.9356111408
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33 0.0049079662 27.9405191070
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34 0.0043148348 27.9448339418
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35 0.0042473372 27.9490812791
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36 0.0040030434 27.9530843225
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37 0.0030687497 27.9561530722
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38 0.0029337467 27.9590868189
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39 0.0027777802 27.9618645991
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40 0.0027133157 27.9645779148
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41 0.0025148808 27.9670927956
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42 0.0023904769 27.9694832725
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43 0.0021560243 27.9716392968
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44 0.0017793809 27.9734186777
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45 0.0017341491 27.9751528268
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46 0.0016813498 27.9768341766
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47 0.0015866905 27.9784208671
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48 0.0014943242 27.9799151913
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49 0.0012442015 27.9811593928
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50 0.0011014101 27.9822608028
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51 0.0010923870 27.9833531898
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52 0.0010397468 27.9843929366
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53 0.0009001451 27.9852930816
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54 0.0008756558 27.9861687374
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55 0.0008190774 27.9869878148
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56 0.0008098663 27.9877976811
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57 0.0007837320 27.9885814131
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58 0.0006921624 27.9892735755
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59 0.0006032758 27.9898768513
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60 0.0005335870 27.9904104383
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61 0.0005185418 27.9909289801
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62 0.0004894894 27.9914184695
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63 0.0004810518 27.9918995213
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64 0.0004710891 27.9923706104
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65 0.0004518146 27.9928224250
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66 0.0003635420 27.9931859670
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67 0.0003429836 27.9935289506
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68 0.0003295726 27.9938585231
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69 0.0003214455 27.9941799686
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70 0.0003189274 27.9944988961
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71 0.0003121848 27.9948110809
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72 0.0003071429 27.9951182237
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73 0.0003048805 27.9954231043
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74 0.0002710050 27.9956941093
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75 0.0002506028 27.9959447121
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76 0.0002456188 27.9961903309
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77 0.0002344890 27.9964248199
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78 0.0002313657 27.9966561856
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79 0.0001746162 27.9968308018
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80 0.0001672244 27.9969980262
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81 0.0001662078 27.9971642341
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82 0.0001603680 27.9973246021
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83 0.0001594132 27.9974840153
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84 0.0001544503 27.9976384656
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85 0.0001402463 27.9977787119
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86 0.0001363079 27.9979150197
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87 0.0001306908 27.9980457105
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88 0.0001306654 27.9981763760
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89 0.0001175145 27.9982938905
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90 0.0001118883 27.9984057788
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91 0.0001104496 27.9985162284
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92 0.0000931548 27.9986093832
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93 0.0000850064 27.9986943896
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94 0.0000821023 27.9987764920
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95 0.0000805044 27.9988569964
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96 0.0000727575 27.9989297539
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97 0.0000710823 27.9990008362
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98 0.0000643005 27.9990651367
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99 0.0000621375 27.9991272742
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100 0.0000616660 27.9991889402
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101 0.0000543718 27.9992433120
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102 0.0000521890 27.9992955010
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103 0.0000506666 27.9993461676
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104 0.0000466180 27.9993927856
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105 0.0000451196 27.9994379052
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106 0.0000441579 27.9994820630
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107 0.0000419137 27.9995239768
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108 0.0000418506 27.9995658274
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109 0.0000406112 27.9996064385
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110 0.0000396823 27.9996461208
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111 0.0000356799 27.9996818007
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112 0.0000336483 27.9997154490
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113 0.0000324052 27.9997478542
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114 0.0000311871 27.9997790412
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115 0.0000289732 27.9998080144
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116 0.0000280933 27.9998361077
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117 0.0000271824 27.9998632901
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118 0.0000257155 27.9998890056
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119 0.0000223889 27.9999113944
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120 0.0000159326 27.9999273270
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121 0.0000141037 27.9999414307
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122 0.0000131623 27.9999545930
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123 0.0000094292 27.9999640222
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124 0.0000086069 27.9999726291
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125 0.0000079955 27.9999806246
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126 0.0000066651 27.9999872897
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127 0.0000066397 27.9999939294
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128 0.0000060706 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 3.499546 GB ] [ VIRT MEM : 8.567253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.384452 s ] [ CPU TIME: 4526.683233 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.499546 GB ] [ VIRT MEM : 8.567253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.385341 s ] [ CPU TIME: 4526.745271 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:03:13
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