220 lines
9.6 KiB
Plaintext
220 lines
9.6 KiB
Plaintext
Date: 16/11/2020 17:49:56
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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 : tetrazine
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Task server running : tcp://172.28.1.42:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008991 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050118 s ] [ CPU TIME: 0.022676 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.052499 s ] [ CPU TIME: 0.023231 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070189 s ] [ CPU TIME: 0.024430 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070806 s ] [ CPU TIME: 0.024866 s ] <<<<< ..
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* mo_num 94
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.166609 s ] [ CPU TIME: 2.213111 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 : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193917 s ] [ CPU TIME: 3.957184 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 1291354
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* Number of unique alpha determinants 1338708
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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 : 2.211037 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.823984 s ] [ CPU TIME: 3063.948095 s ] <<<<< ..
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* Number of active MOs 88
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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
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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
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.. >>>>> [ RES MEM : 2.211243 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.827989 s ] [ CPU TIME: 3064.233793 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 1.9894181570 13.9894181570
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8 1.9879473294 15.9773654864
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9 1.9865593365 17.9639248229
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10 1.9827637923 19.9466886151
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11 1.9824762962 21.9291649113
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12 1.9817645978 23.9109295091
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13 1.9786351579 25.8895646670
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14 1.9770092781 27.8665739451
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15 1.9766159986 29.8431899437
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16 1.9730299386 31.8162198823
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17 1.9718285538 33.7880484362
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18 1.9714072770 35.7594557132
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19 1.9659806986 37.7254364118
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20 1.9277487655 39.6531851773
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21 1.9193281482 41.5725133255
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22 0.0861482901 41.6586616156
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23 0.0531747565 41.7118363721
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24 0.0267567693 41.7385931415
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25 0.0208227609 41.7594159024
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26 0.0201208928 41.7795367952
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27 0.0183635777 41.7979003729
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28 0.0163861415 41.8142865143
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29 0.0151843934 41.8294709078
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30 0.0121182095 41.8415891172
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31 0.0114450060 41.8530341232
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32 0.0095453491 41.8625794723
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33 0.0075123736 41.8700918458
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34 0.0074599400 41.8775517858
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35 0.0066391439 41.8841909297
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36 0.0060228510 41.8902137807
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37 0.0057065831 41.8959203638
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38 0.0056813121 41.9016016759
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39 0.0049351294 41.9065368053
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40 0.0048325927 41.9113693980
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41 0.0043565088 41.9157259068
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42 0.0042729276 41.9199988344
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43 0.0041521970 41.9241510314
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44 0.0039921746 41.9281432059
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45 0.0039846779 41.9321278838
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46 0.0038785708 41.9360064546
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47 0.0038263509 41.9398328055
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48 0.0037968812 41.9436296867
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49 0.0037885517 41.9474182384
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50 0.0037524425 41.9511706809
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51 0.0037221563 41.9548928371
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52 0.0033326435 41.9582254806
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53 0.0029542527 41.9611797333
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54 0.0026469920 41.9638267253
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55 0.0023817987 41.9662085240
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56 0.0021886269 41.9683971509
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57 0.0019976589 41.9703948097
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58 0.0019201509 41.9723149607
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59 0.0018605716 41.9741755323
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60 0.0017615931 41.9759371254
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61 0.0017414087 41.9776785341
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62 0.0015830458 41.9792615799
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63 0.0015805622 41.9808421421
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64 0.0014157397 41.9822578818
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65 0.0013566096 41.9836144914
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66 0.0012212515 41.9848357429
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67 0.0011692645 41.9860050074
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68 0.0010989966 41.9871040040
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69 0.0010407463 41.9881447503
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70 0.0010222960 41.9891670463
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71 0.0009791423 41.9901461886
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72 0.0009382590 41.9910844476
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73 0.0008612036 41.9919456512
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74 0.0008263819 41.9927720331
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75 0.0007871432 41.9935591763
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76 0.0007462911 41.9943054674
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77 0.0007062925 41.9950117599
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78 0.0006174906 41.9956292505
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79 0.0005288458 41.9961580962
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80 0.0004859691 41.9966440653
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81 0.0004521635 41.9970962288
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82 0.0004350971 41.9975313259
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83 0.0003778767 41.9979092026
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84 0.0003472370 41.9982564396
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85 0.0003034233 41.9985598629
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86 0.0002882683 41.9988481312
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87 0.0001946514 41.9990427826
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88 0.0001881468 41.9992309294
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89 0.0001657421 41.9993966715
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90 0.0001648233 41.9995614948
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91 0.0001417577 41.9997032525
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92 0.0001201733 41.9998234258
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93 0.0000982742 41.9999217000
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94 0.0000783000 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.852294 s ] [ CPU TIME: 3065.954407 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.853388 s ] [ CPU TIME: 3066.031876 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:31
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