246 lines
11 KiB
Plaintext
246 lines
11 KiB
Plaintext
Date: 24/10/2020 24:51:46
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : benzene
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Task server running : tcp://172.28.1.114:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018872 s ] [ CPU TIME: 0.030657 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023519 s ] [ CPU TIME: 0.031217 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032347 s ] [ CPU TIME: 0.032298 s ] <<<<< ..
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* mo_num 114
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039384 s ] [ CPU TIME: 0.033302 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221979 s ] [ CPU TIME: 11.084540 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 : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.249911 s ] [ CPU TIME: 13.035574 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10485748
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* Dimension of the psi arrays 10485748
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1382950
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* Number of unique alpha determinants 1420028
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Read psi_coef 10485748 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.225655 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.827350 s ] [ CPU TIME: 3184.261239 s ] <<<<< ..
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* Number of active MOs 108
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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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103 104 105 106 107 108
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109 110 111 112 113 114
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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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.. >>>>> [ RES MEM : 2.225891 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.855306 s ] [ CPU TIME: 3186.243534 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 1.9947554372 13.9947554372
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8 1.9912140186 15.9859694558
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9 1.9912098224 17.9771792783
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10 1.9895975379 19.9667768161
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11 1.9887363844 21.9555132005
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12 1.9884753386 23.9439885391
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13 1.9884659996 25.9324545387
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14 1.9866302597 27.9190847984
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15 1.9853958158 29.9044806142
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16 1.9853865967 31.8898672109
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17 1.9834089124 33.8732761232
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18 1.9821749911 35.8554511144
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19 1.9821691657 37.8376202801
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20 1.9748377316 39.8124580117
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21 1.9745947180 41.7870527297
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22 0.0191963845 41.8062491142
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23 0.0189452369 41.8251943511
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24 0.0097056899 41.8349000410
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25 0.0093309487 41.8442309897
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26 0.0093305629 41.8535615526
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27 0.0078918861 41.8614534387
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28 0.0078912089 41.8693446476
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29 0.0066122385 41.8759568861
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30 0.0066010704 41.8825579565
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31 0.0065988597 41.8891568162
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32 0.0063987104 41.8955555266
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33 0.0063399922 41.9018955188
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34 0.0060466616 41.9079421804
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35 0.0059791226 41.9139213030
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36 0.0059771394 41.9198984424
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37 0.0054203331 41.9253187756
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38 0.0054004842 41.9307192598
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39 0.0053987698 41.9361180296
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40 0.0044611566 41.9405791862
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41 0.0044606196 41.9450398058
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42 0.0039451276 41.9489849334
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43 0.0035966738 41.9525816073
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44 0.0031074595 41.9556890668
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45 0.0030766597 41.9587657265
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46 0.0030755630 41.9618412895
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47 0.0025133958 41.9643546852
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48 0.0025111594 41.9668658446
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49 0.0024388046 41.9693046492
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50 0.0018600700 41.9711647193
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51 0.0017211883 41.9728859076
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52 0.0017209462 41.9746068538
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53 0.0015410989 41.9761479527
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54 0.0015405637 41.9776885164
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55 0.0013230611 41.9790115775
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56 0.0013193659 41.9803309434
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57 0.0011912523 41.9815221957
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58 0.0011909758 41.9827131715
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59 0.0011633256 41.9838764971
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60 0.0011614075 41.9850379046
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61 0.0011152848 41.9861531894
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62 0.0011148072 41.9872679966
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63 0.0010547089 41.9883227055
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64 0.0007456328 41.9890683383
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65 0.0007159647 41.9897843030
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66 0.0006395028 41.9904238058
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67 0.0006394102 41.9910632160
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68 0.0006046422 41.9916678582
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69 0.0006043195 41.9922721777
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70 0.0005083901 41.9927805678
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71 0.0005080906 41.9932886584
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72 0.0004254189 41.9937140773
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73 0.0004249324 41.9941390096
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74 0.0004149158 41.9945539254
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75 0.0003652174 41.9949191428
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76 0.0003649730 41.9952841157
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77 0.0003076910 41.9955918067
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78 0.0003001401 41.9958919469
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79 0.0002909837 41.9961829306
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80 0.0002908347 41.9964737653
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81 0.0002343176 41.9967080828
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82 0.0002299506 41.9969380334
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83 0.0001925932 41.9971306266
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84 0.0001923604 41.9973229870
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85 0.0001909875 41.9975139745
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86 0.0001891102 41.9977030847
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87 0.0001750834 41.9978781681
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88 0.0001747966 41.9980529647
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89 0.0001740737 41.9982270385
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90 0.0001664074 41.9983934458
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91 0.0001619968 41.9985554426
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92 0.0001453851 41.9987008277
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93 0.0001194554 41.9988202831
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94 0.0001193393 41.9989396225
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95 0.0001098650 41.9990494875
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96 0.0001018928 41.9991513802
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97 0.0001018829 41.9992532631
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98 0.0000951218 41.9993483849
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99 0.0000946352 41.9994430200
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100 0.0000945038 41.9995375238
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101 0.0000766604 41.9996141842
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102 0.0000592449 41.9996734291
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103 0.0000550902 41.9997285193
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104 0.0000462323 41.9997747516
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105 0.0000461967 41.9998209483
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106 0.0000290158 41.9998499641
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107 0.0000289544 41.9998789185
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108 0.0000240867 41.9999030053
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109 0.0000240567 41.9999270619
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110 0.0000224872 41.9999495491
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111 0.0000224133 41.9999719624
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112 0.0000118615 41.9999838239
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113 0.0000105996 41.9999944235
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114 0.0000055765 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.891391 s ] [ CPU TIME: 3188.797884 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.892423 s ] [ CPU TIME: 3188.870644 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:05
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