266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
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Date: 01/03/2021 18:39:03
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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://172.28.0.212:41279
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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: 0.014344 s ] [ CPU TIME: 0.033424 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: 0.023643 s ] [ CPU TIME: 0.034070 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: 0.044456 s ] [ CPU TIME: 0.035118 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: 0.057972 s ] [ CPU TIME: 0.036141 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117274 s ] [ CPU TIME: 1.727123 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 : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.134019 s ] [ CPU TIME: 2.729170 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 16883182
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* Dimension of the psi arrays 16883182
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1598935
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* Number of unique alpha determinants 1598935
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Read psi_coef 16883182 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.569538 GB ] [ VIRT MEM : 8.552437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 209.387907 s ] [ CPU TIME: 5347.631285 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 : 3.569580 GB ] [ VIRT MEM : 8.552437 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 209.407496 s ] [ CPU TIME: 5349.020046 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 1.9846686640 9.9846686640
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6 1.9798346463 11.9645033102
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7 1.9776390040 13.9421423142
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8 1.9748531213 15.9169954356
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9 1.9734894378 17.8904848734
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10 1.9668396983 19.8573245717
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11 1.9666279851 21.8239525568
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12 1.9641923692 23.7881449260
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13 1.9344402422 25.7225851681
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14 1.9295564976 27.6521416658
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15 0.0543190316 27.7064606974
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16 0.0471759678 27.7536366652
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17 0.0223345439 27.7759712091
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18 0.0184412414 27.7944124505
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19 0.0175964832 27.8120089337
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20 0.0174655375 27.8294744712
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21 0.0154579492 27.8449324204
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22 0.0132664649 27.8581988853
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23 0.0128242369 27.8710231221
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24 0.0105445743 27.8815676964
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25 0.0095264377 27.8910941341
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26 0.0078391035 27.8989332376
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27 0.0075048131 27.9064380507
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28 0.0073153403 27.9137533910
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29 0.0072371776 27.9209905686
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30 0.0069612103 27.9279517789
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31 0.0062320212 27.9341838001
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32 0.0049640327 27.9391478329
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33 0.0043656242 27.9435134571
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34 0.0042060250 27.9477194821
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35 0.0041510635 27.9518705456
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36 0.0031429062 27.9550134518
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37 0.0029934751 27.9580069269
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38 0.0029113680 27.9609182949
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39 0.0025737792 27.9634920741
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40 0.0025496018 27.9660416759
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41 0.0023314198 27.9683730957
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42 0.0023140912 27.9706871869
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43 0.0019707325 27.9726579194
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44 0.0018318257 27.9744897452
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45 0.0015214696 27.9760112147
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46 0.0015007838 27.9775119985
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47 0.0014410131 27.9789530116
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48 0.0013147982 27.9802678097
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49 0.0013020141 27.9815698238
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50 0.0010257663 27.9825955900
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51 0.0009737225 27.9835693125
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52 0.0009324390 27.9845017515
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53 0.0009210489 27.9854228004
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54 0.0009054109 27.9863282113
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55 0.0007786878 27.9871068991
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56 0.0007441189 27.9878510179
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57 0.0007286392 27.9885796571
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58 0.0006962652 27.9892759224
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59 0.0006086404 27.9898845628
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60 0.0005598284 27.9904443912
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61 0.0005296681 27.9909740593
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62 0.0005054757 27.9914795350
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63 0.0004927107 27.9919722457
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64 0.0004771374 27.9924493831
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65 0.0004592750 27.9929086581
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66 0.0004053185 27.9933139766
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67 0.0003998319 27.9937138085
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68 0.0003266200 27.9940404286
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69 0.0003257175 27.9943661460
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70 0.0003200585 27.9946862046
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71 0.0003096779 27.9949958825
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72 0.0003076868 27.9953035693
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73 0.0002981895 27.9956017588
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74 0.0002603276 27.9958620864
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75 0.0002277578 27.9960898442
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76 0.0001933976 27.9962832417
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77 0.0001738197 27.9964570615
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78 0.0001734733 27.9966305348
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79 0.0001689505 27.9967994852
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80 0.0001688377 27.9969683229
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81 0.0001674204 27.9971357433
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82 0.0001585968 27.9972943401
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83 0.0001510895 27.9974454296
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84 0.0001480973 27.9975935269
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85 0.0001326321 27.9977261590
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86 0.0001231892 27.9978493482
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87 0.0001183942 27.9979677424
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88 0.0001153922 27.9980831346
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89 0.0001129473 27.9981960818
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90 0.0001091758 27.9983052576
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91 0.0001064804 27.9984117381
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92 0.0001013442 27.9985130823
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93 0.0000953211 27.9986084033
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94 0.0000888715 27.9986972749
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95 0.0000879274 27.9987852023
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96 0.0000858499 27.9988710522
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97 0.0000808410 27.9989518932
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98 0.0000690088 27.9990209020
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99 0.0000682832 27.9990891852
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100 0.0000637739 27.9991529591
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101 0.0000610131 27.9992139722
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102 0.0000579328 27.9992719050
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103 0.0000564896 27.9993283946
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104 0.0000526468 27.9993810414
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105 0.0000512659 27.9994323073
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106 0.0000492312 27.9994815385
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107 0.0000452738 27.9995268123
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108 0.0000436872 27.9995704995
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109 0.0000427829 27.9996132824
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110 0.0000413206 27.9996546030
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111 0.0000398410 27.9996944440
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112 0.0000357593 27.9997302033
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113 0.0000342502 27.9997644535
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114 0.0000339383 27.9997983918
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115 0.0000322504 27.9998306422
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116 0.0000261530 27.9998567952
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117 0.0000257116 27.9998825068
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118 0.0000246975 27.9999072043
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119 0.0000206743 27.9999278786
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120 0.0000146485 27.9999425271
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121 0.0000130721 27.9999555992
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122 0.0000107880 27.9999663872
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123 0.0000076573 27.9999740445
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124 0.0000069871 27.9999810316
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125 0.0000058138 27.9999868453
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126 0.0000057290 27.9999925744
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127 0.0000040750 27.9999966493
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128 0.0000033507 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 3.575687 GB ] [ VIRT MEM : 8.642551 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 209.436948 s ] [ CPU TIME: 5351.104358 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.575687 GB ] [ VIRT MEM : 8.642551 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 209.437784 s ] [ CPU TIME: 5351.163508 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:03:34
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