228 lines
10 KiB
Plaintext
228 lines
10 KiB
Plaintext
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Date: 27/10/2020 21:57:29
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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 : cyclopentadiene
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Task server running : tcp://172.28.0.116:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009018 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029055 s ] [ CPU TIME: 0.020094 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031117 s ] [ CPU TIME: 0.020729 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067474 s ] [ CPU TIME: 0.022019 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068069 s ] [ CPU TIME: 0.022432 s ] <<<<< ..
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* mo_num 100
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124769 s ] [ CPU TIME: 1.046986 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 : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.151372 s ] [ CPU TIME: 2.610340 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 1083740
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* Number of unique alpha determinants 1067488
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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 : 2.216171 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.701055 s ] [ CPU TIME: 2876.079809 s ] <<<<< ..
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* Number of active MOs 95
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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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96 97 98 99 100
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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
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.. >>>>> [ RES MEM : 2.216400 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.705239 s ] [ CPU TIME: 2876.378051 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 1.9872466433 11.9872466433
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7 1.9839984426 13.9712450859
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8 1.9839305751 15.9551756610
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9 1.9792935921 17.9344692531
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10 1.9787900505 19.9132593036
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11 1.9779296828 21.8911889864
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12 1.9755025700 23.8666915564
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13 1.9746869302 25.8413784866
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14 1.9720610241 27.8134395107
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15 1.9712800265 29.7847195372
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16 1.9703004676 31.7550200048
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17 1.9519512795 33.7069712843
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18 1.9181302819 35.6251015662
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19 0.0698944163 35.6949959825
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20 0.0377942103 35.7327901929
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21 0.0178380703 35.7506282632
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22 0.0167374276 35.7673656908
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23 0.0146214889 35.7819871797
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24 0.0143899731 35.7963771528
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25 0.0133354258 35.8097125786
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26 0.0127031728 35.8224157514
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27 0.0121512411 35.8345669924
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28 0.0118878492 35.8464548416
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29 0.0111932922 35.8576481338
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30 0.0105752597 35.8682233935
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31 0.0100087735 35.8782321670
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32 0.0069661042 35.8851982712
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33 0.0061645869 35.8913628581
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34 0.0060545232 35.8974173813
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35 0.0060330677 35.9034504490
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36 0.0058302402 35.9092806892
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37 0.0058286297 35.9151093189
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38 0.0056084518 35.9207177706
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39 0.0052952110 35.9260129816
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40 0.0052911851 35.9313041667
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41 0.0048580689 35.9361622356
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42 0.0042755481 35.9404377838
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43 0.0036558003 35.9440935841
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44 0.0035992463 35.9476928303
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45 0.0032255716 35.9509184020
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46 0.0030011537 35.9539195557
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47 0.0029723923 35.9568919480
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48 0.0026491127 35.9595410607
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49 0.0024994329 35.9620404935
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50 0.0023798736 35.9644203671
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51 0.0022027313 35.9666230984
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52 0.0020581008 35.9686811992
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53 0.0019119566 35.9705931558
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54 0.0019106835 35.9725038393
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55 0.0018166123 35.9743204516
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56 0.0015773809 35.9758978325
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57 0.0015267879 35.9774246204
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58 0.0013004834 35.9787251038
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59 0.0012783777 35.9800034814
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60 0.0011810407 35.9811845222
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61 0.0011079420 35.9822924642
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62 0.0010253318 35.9833177960
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63 0.0009744964 35.9842922924
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64 0.0009650548 35.9852573472
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65 0.0009522684 35.9862096156
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66 0.0009229587 35.9871325744
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67 0.0009027132 35.9880352876
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68 0.0008845125 35.9889198001
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69 0.0008019828 35.9897217829
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70 0.0007945255 35.9905163084
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71 0.0007429786 35.9912592870
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72 0.0006831247 35.9919424117
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73 0.0006627344 35.9926051461
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74 0.0006096154 35.9932147616
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75 0.0005750373 35.9937897988
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76 0.0004741609 35.9942639597
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77 0.0004663669 35.9947303266
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78 0.0004641065 35.9951944331
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79 0.0004388852 35.9956333183
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80 0.0004160877 35.9960494060
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81 0.0004058188 35.9964552249
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82 0.0003378777 35.9967931026
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83 0.0003254973 35.9971185999
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84 0.0003126131 35.9974312130
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85 0.0003028495 35.9977340625
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86 0.0002587430 35.9979928056
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87 0.0002552883 35.9982480939
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88 0.0002459312 35.9984940251
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89 0.0002266067 35.9987206317
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90 0.0001675511 35.9988881828
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91 0.0001561529 35.9990443357
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92 0.0001373434 35.9991816791
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93 0.0001303825 35.9993120616
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94 0.0001227393 35.9994348009
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95 0.0001183153 35.9995531163
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96 0.0001170066 35.9996701229
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97 0.0001014592 35.9997715821
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98 0.0000803860 35.9998519680
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99 0.0000784599 35.9999304279
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100 0.0000695721 36.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.734267 s ] [ CPU TIME: 2878.432590 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.735289 s ] [ CPU TIME: 2878.504576 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:12
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