234 lines
10 KiB
Plaintext
234 lines
10 KiB
Plaintext
Date: 04/11/2020 20:50:18
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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 : pyrazine
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Task server running : tcp://172.28.0.244:41279
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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: 0.025111 s ] [ CPU TIME: 0.020353 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: 0.026951 s ] [ CPU TIME: 0.021009 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: 0.038669 s ] [ CPU TIME: 0.021859 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: 0.039242 s ] [ CPU TIME: 0.022278 s ] <<<<< ..
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* mo_num 104
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129366 s ] [ CPU TIME: 1.948952 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 : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.159497 s ] [ CPU TIME: 3.687865 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 1331726
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* Number of unique alpha determinants 1377498
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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 : 2.219898 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 124.078717 s ] [ CPU TIME: 2734.716055 s ] <<<<< ..
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* Number of active MOs 98
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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 99 100 101 102
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103 104
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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
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.. >>>>> [ RES MEM : 2.220047 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 124.088719 s ] [ CPU TIME: 2735.426238 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 1.9887156479 13.9887156479
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8 1.9864678643 15.9751835122
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9 1.9856908472 17.9608743594
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10 1.9817380537 19.9426124130
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11 1.9812993324 21.9239117455
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12 1.9788966964 23.9028084419
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13 1.9781921279 25.8810005698
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14 1.9765226182 27.8575231879
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15 1.9764054259 29.8339286138
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16 1.9756344512 31.8095630651
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17 1.9741413726 33.7837044376
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18 1.9720391378 35.7557435754
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19 1.9512241328 37.7069677082
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20 1.9468070559 39.6537747641
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21 1.5430257806 41.1968005447
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22 0.4554502769 41.6522508216
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23 0.0470929549 41.6993437765
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24 0.0427469953 41.7420907718
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25 0.0160923220 41.7581830938
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26 0.0150110672 41.7731941610
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27 0.0149932936 41.7881874546
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28 0.0132726465 41.8014601011
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29 0.0126530614 41.8141131625
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30 0.0110211308 41.8251342932
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31 0.0102816970 41.8354159902
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32 0.0096512773 41.8450672675
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33 0.0095395080 41.8546067755
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34 0.0088959821 41.8635027576
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35 0.0081478702 41.8716506278
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36 0.0061708043 41.8778214321
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37 0.0060305800 41.8838520121
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38 0.0059415994 41.8897936115
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39 0.0055680196 41.8953616311
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40 0.0051079765 41.9004696076
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41 0.0050556947 41.9055253022
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42 0.0050155271 41.9105408294
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43 0.0049094384 41.9154502678
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44 0.0045629770 41.9200132448
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45 0.0044438822 41.9244571270
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46 0.0042554812 41.9287126081
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47 0.0041753031 41.9328879112
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48 0.0041012993 41.9369892106
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49 0.0038139567 41.9408031673
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50 0.0037804860 41.9445836533
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51 0.0036287492 41.9482124025
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52 0.0034155870 41.9516279895
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53 0.0031004318 41.9547284213
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54 0.0029609224 41.9576893437
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55 0.0027925383 41.9604818821
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56 0.0025648495 41.9630467316
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57 0.0025550155 41.9656017470
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58 0.0023637259 41.9679654729
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59 0.0019892430 41.9699547159
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60 0.0017778988 41.9717326147
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61 0.0017150155 41.9734476302
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62 0.0015826935 41.9750303237
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63 0.0015819182 41.9766122419
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64 0.0014801419 41.9780923838
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65 0.0013985895 41.9794909733
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66 0.0013936659 41.9808846392
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67 0.0013579134 41.9822425526
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68 0.0011210606 41.9833636131
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69 0.0010441863 41.9844077994
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70 0.0010320498 41.9854398492
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71 0.0009630285 41.9864028778
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72 0.0009380647 41.9873409425
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73 0.0008945491 41.9882354916
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74 0.0008938470 41.9891293385
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75 0.0007958210 41.9899251596
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76 0.0007682729 41.9906934324
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77 0.0007663383 41.9914597708
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78 0.0007108232 41.9921705940
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79 0.0006718457 41.9928424397
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80 0.0006352571 41.9934776968
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81 0.0006211097 41.9940988064
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82 0.0005603226 41.9946591290
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83 0.0005499591 41.9952090881
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84 0.0004442316 41.9956533197
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85 0.0004395825 41.9960929021
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86 0.0004181150 41.9965110171
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87 0.0003823158 41.9968933329
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88 0.0003815046 41.9972748375
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89 0.0002969206 41.9975717581
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90 0.0002961996 41.9978679578
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91 0.0002880491 41.9981560069
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92 0.0002841923 41.9984401992
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93 0.0002208860 41.9986610852
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94 0.0001971720 41.9988582572
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95 0.0001879733 41.9990462305
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96 0.0001462264 41.9991924569
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97 0.0001408935 41.9993333503
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98 0.0001201392 41.9994534896
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99 0.0001092761 41.9995627656
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100 0.0001071526 41.9996699182
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101 0.0000997879 41.9997697061
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102 0.0000865582 41.9998562642
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103 0.0000778718 41.9999341360
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104 0.0000658640 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 124.113189 s ] [ CPU TIME: 2737.157922 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 124.114213 s ] [ CPU TIME: 2737.230536 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:09
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