221 lines
9.7 KiB
Plaintext
221 lines
9.7 KiB
Plaintext
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Date: 13/11/2020 03:13:43
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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 : pyrrole
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Task server running : tcp://172.28.0.57:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029072 s ] [ CPU TIME: 0.022207 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031076 s ] [ CPU TIME: 0.022825 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047298 s ] [ CPU TIME: 0.023980 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047927 s ] [ CPU TIME: 0.024437 s ] <<<<< ..
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* mo_num 95
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011051 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.228896 s ] [ CPU TIME: 7.795628 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 : 0.011051 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.271007 s ] [ CPU TIME: 10.737067 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 1085207
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* Number of unique alpha determinants 1099960
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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 : 2.214630 GB ] [ VIRT MEM : 7.145611 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.931804 s ] [ CPU TIME: 2956.209255 s ] <<<<< ..
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* Number of active MOs 90
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* Number of core MOs 5
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4 5
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90 91 92 93 94 95
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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
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.. >>>>> [ RES MEM : 2.214630 GB ] [ VIRT MEM : 7.145611 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.933238 s ] [ CPU TIME: 2956.312671 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 1.9880577844 11.9880577844
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7 1.9848524870 13.9729102714
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8 1.9840119848 15.9569222562
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9 1.9794900580 17.9364123142
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10 1.9793462646 19.9157585788
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11 1.9784173809 21.8941759597
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12 1.9746382875 23.8688142472
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13 1.9742065536 25.8430208008
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14 1.9731874809 27.8162082817
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15 1.9715478572 29.7877561389
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16 1.9714459813 31.7592021202
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17 1.9529324035 33.7121345237
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18 1.9345326934 35.6466672171
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19 0.0589177478 35.7055849649
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20 0.0369495429 35.7425345078
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21 0.0179075392 35.7604420469
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22 0.0171151023 35.7775571492
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23 0.0152402802 35.7927974294
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24 0.0144708447 35.8072682741
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25 0.0133286965 35.8205969706
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26 0.0123911207 35.8329880913
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27 0.0122118714 35.8451999628
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28 0.0116398369 35.8568397996
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29 0.0104170120 35.8672568116
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30 0.0095117143 35.8767685259
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31 0.0075447086 35.8843132345
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32 0.0068263620 35.8911395966
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33 0.0058551187 35.8969947153
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34 0.0058023005 35.9027970158
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35 0.0057306905 35.9085277063
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36 0.0056683112 35.9141960175
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37 0.0055163815 35.9197123990
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38 0.0052821432 35.9249945422
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39 0.0052733215 35.9302678637
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40 0.0051722827 35.9354401465
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41 0.0048912444 35.9403313909
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42 0.0047473052 35.9450786961
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43 0.0038764061 35.9489551022
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44 0.0031815520 35.9521366542
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45 0.0031752775 35.9553119317
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46 0.0030062440 35.9583181757
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47 0.0029664364 35.9612846120
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48 0.0027200763 35.9640046883
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49 0.0023663844 35.9663710727
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50 0.0023231124 35.9686941851
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51 0.0022309253 35.9709251104
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52 0.0021674389 35.9730925494
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53 0.0019048731 35.9749974225
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54 0.0017041659 35.9767015884
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55 0.0015286079 35.9782301963
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56 0.0013167121 35.9795469084
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57 0.0012377982 35.9807847066
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58 0.0011954697 35.9819801763
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59 0.0011911456 35.9831713220
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60 0.0010525406 35.9842238626
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61 0.0010299423 35.9852538048
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62 0.0010133092 35.9862671140
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63 0.0009890866 35.9872562007
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64 0.0009561823 35.9882123830
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65 0.0009241125 35.9891364955
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66 0.0008465880 35.9899830835
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67 0.0007743055 35.9907573890
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68 0.0007392471 35.9914966361
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69 0.0007048695 35.9922015056
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70 0.0006936570 35.9928951626
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71 0.0006510465 35.9935462091
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72 0.0006035843 35.9941497934
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73 0.0005105622 35.9946603556
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74 0.0005049383 35.9951652939
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75 0.0004565815 35.9956218754
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76 0.0004289073 35.9960507827
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77 0.0004026102 35.9964533929
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78 0.0003934858 35.9968468787
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79 0.0003814445 35.9972283232
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80 0.0003481667 35.9975764899
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81 0.0002900008 35.9978664907
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82 0.0002732791 35.9981397698
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83 0.0002471668 35.9983869365
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84 0.0002328093 35.9986197458
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85 0.0002233509 35.9988430967
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86 0.0001709973 35.9990140940
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87 0.0001599918 35.9991740858
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88 0.0001368881 35.9993109739
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89 0.0001335109 35.9994444848
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90 0.0001297950 35.9995742797
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91 0.0001096721 35.9996839519
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92 0.0000968647 35.9997808165
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93 0.0000848759 35.9998656924
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94 0.0000674669 35.9999331593
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95 0.0000668407 36.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.218266 GB ] [ VIRT MEM : 7.227852 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.964002 s ] [ CPU TIME: 2958.489607 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.218266 GB ] [ VIRT MEM : 7.227852 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.965165 s ] [ CPU TIME: 2958.572197 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:15
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