234 lines
10 KiB
Plaintext
234 lines
10 KiB
Plaintext
Date: 10/11/2020 17:22:01
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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://172.28.1.81:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029638 s ] [ CPU TIME: 0.021655 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070176 s ] [ CPU TIME: 0.022369 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.111955 s ] [ CPU TIME: 0.023242 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112539 s ] [ CPU TIME: 0.023651 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 : 0.011112 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.240342 s ] [ CPU TIME: 3.762771 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 : 0.011112 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.257524 s ] [ CPU TIME: 4.820290 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10485759
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* Dimension of the psi arrays 10485759
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1526523
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* Number of unique alpha determinants 1519235
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Read psi_coef 10485759 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.218361 GB ] [ VIRT MEM : 7.149517 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.484931 s ] [ CPU TIME: 3364.987613 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 : 2.218517 GB ] [ VIRT MEM : 7.149517 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.489969 s ] [ CPU TIME: 3365.346274 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 1.9889255497 13.9889255497
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8 1.9872885062 15.9762140558
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9 1.9857712708 17.9619853267
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10 1.9825409442 19.9445262708
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11 1.9820333095 21.9265595803
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12 1.9809818075 23.9075413878
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13 1.9791244842 25.8866658721
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14 1.9774780983 27.8641439704
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15 1.9767398374 29.8408838078
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16 1.9746858129 31.8155696207
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17 1.9738658549 33.7894354756
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18 1.9728633417 35.7622988172
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19 1.9684038213 37.7307026385
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20 1.9330679872 39.6637706257
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21 1.9280383033 41.5918089290
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22 0.0697100547 41.6615189837
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23 0.0514441935 41.7129631771
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24 0.0223816385 41.7353448157
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25 0.0172162088 41.7525610245
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26 0.0168477113 41.7694087358
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27 0.0161103261 41.7855190619
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28 0.0142539271 41.7997729890
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29 0.0138453295 41.8136183185
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30 0.0125359377 41.8261542562
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31 0.0106649414 41.8368191976
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32 0.0106366381 41.8474558357
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33 0.0098715990 41.8573274347
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34 0.0092604658 41.8665879005
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35 0.0071538553 41.8737417558
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36 0.0070601782 41.8808019339
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37 0.0061121205 41.8869140544
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38 0.0060979899 41.8930120443
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39 0.0050672956 41.8980793399
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40 0.0048572117 41.9029365516
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41 0.0048238748 41.9077604263
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42 0.0047886367 41.9125490630
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43 0.0046008161 41.9171498791
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44 0.0045806264 41.9217305055
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45 0.0044077075 41.9261382130
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46 0.0042949122 41.9304331252
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47 0.0040567109 41.9344898361
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48 0.0040121704 41.9385020065
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49 0.0036568337 41.9421588402
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50 0.0035548625 41.9457137027
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51 0.0035294396 41.9492431424
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52 0.0035225265 41.9527656688
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53 0.0030995915 41.9558652604
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54 0.0025600020 41.9584252624
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55 0.0025168143 41.9609420767
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56 0.0024392726 41.9633813493
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57 0.0020482614 41.9654296108
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58 0.0020456632 41.9674752739
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59 0.0020205704 41.9694958443
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60 0.0019398569 41.9714357012
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61 0.0018474368 41.9732831380
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62 0.0017644916 41.9750476296
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63 0.0015687677 41.9766163972
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64 0.0015352454 41.9781516427
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65 0.0015032824 41.9796549251
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66 0.0011832934 41.9808382185
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67 0.0011716988 41.9820099173
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68 0.0011207110 41.9831306282
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69 0.0011127579 41.9842433862
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70 0.0010245519 41.9852679380
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71 0.0009951540 41.9862630921
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72 0.0009882046 41.9872512967
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73 0.0008969245 41.9881482212
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74 0.0008706636 41.9890188848
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75 0.0008424038 41.9898612886
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76 0.0007330267 41.9905943153
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77 0.0007031763 41.9912974916
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78 0.0006951514 41.9919926430
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79 0.0006825420 41.9926751851
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80 0.0005904575 41.9932656426
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81 0.0005676675 41.9938333101
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82 0.0005666654 41.9943999754
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83 0.0004960611 41.9948960365
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84 0.0004959916 41.9953920281
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85 0.0004818933 41.9958739214
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86 0.0004354057 41.9963093271
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87 0.0003924062 41.9967017333
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88 0.0003745772 41.9970763104
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89 0.0003226973 41.9973990077
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90 0.0003217868 41.9977207945
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91 0.0003216514 41.9980424459
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92 0.0003204347 41.9983628806
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93 0.0002561549 41.9986190355
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94 0.0002061520 41.9988251874
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95 0.0001611128 41.9989863002
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96 0.0001591836 41.9991454838
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97 0.0001574090 41.9993028928
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98 0.0001237386 41.9994266315
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99 0.0001123962 41.9995390277
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100 0.0001106522 41.9996496799
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101 0.0001097501 41.9997594300
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102 0.0000894713 41.9998489014
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103 0.0000864565 41.9999353579
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104 0.0000646421 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.222218 GB ] [ VIRT MEM : 7.239693 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.519203 s ] [ CPU TIME: 3367.417558 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.222218 GB ] [ VIRT MEM : 7.239693 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.520223 s ] [ CPU TIME: 3367.490506 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:20
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