246 lines
11 KiB
Plaintext
246 lines
11 KiB
Plaintext
Date: 04/11/2020 02:17:08
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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://172.28.1.77:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043593 s ] [ CPU TIME: 0.032581 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047949 s ] [ CPU TIME: 0.033270 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060950 s ] [ CPU TIME: 0.034646 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: 0.083870 s ] [ CPU TIME: 0.036039 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.133769 s ] [ CPU TIME: 1.565361 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 : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.155894 s ] [ CPU TIME: 2.802067 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 1259597
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* Number of unique alpha determinants 1295287
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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 : 2.223667 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.276166 s ] [ CPU TIME: 2380.453920 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 : 2.223824 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.295386 s ] [ CPU TIME: 2381.818280 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 1.9881956947 13.9881956947
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8 1.9856566756 15.9738523704
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9 1.9856319573 17.9594843277
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10 1.9816266076 19.9411109352
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11 1.9816064237 21.9227173590
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12 1.9797245726 23.9024419315
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13 1.9788414292 25.8812833607
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14 1.9768374819 27.8581208426
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15 1.9768163311 29.8349371737
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16 1.9745588015 31.8094959753
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17 1.9736737774 33.7831697527
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18 1.9736734179 35.7568431705
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19 1.9698296632 37.7266728337
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20 1.9364558429 39.6631286766
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21 1.9316184330 41.5947471097
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22 0.0571051254 41.6518522351
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23 0.0534801456 41.7053323807
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24 0.0192525193 41.7245849000
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25 0.0145494623 41.7391343624
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26 0.0145333508 41.7536677132
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27 0.0144651313 41.7681328445
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28 0.0144647002 41.7825975446
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29 0.0127134024 41.7953109470
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30 0.0125664377 41.8078773847
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31 0.0108422255 41.8187196102
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32 0.0108387560 41.8295583662
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33 0.0103388527 41.8398972189
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34 0.0103373451 41.8502345640
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35 0.0099067367 41.8601413007
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36 0.0085626008 41.8687039015
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37 0.0067200296 41.8754239310
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38 0.0066349967 41.8820589277
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39 0.0054275445 41.8874864722
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40 0.0053575573 41.8928440295
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41 0.0051525195 41.8979965491
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42 0.0051106159 41.9031071650
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43 0.0050934995 41.9082006644
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44 0.0048971233 41.9130977877
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45 0.0048941153 41.9179919030
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46 0.0046505203 41.9226424233
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47 0.0046496233 41.9272920466
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48 0.0043737431 41.9316657898
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49 0.0037828568 41.9354486466
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50 0.0037744913 41.9392231379
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51 0.0033352833 41.9425584212
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52 0.0033326835 41.9458911047
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53 0.0029034487 41.9487945535
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54 0.0029007761 41.9516953296
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55 0.0027245698 41.9544198994
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56 0.0026867029 41.9571066023
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57 0.0022170265 41.9593236288
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58 0.0022084478 41.9615320766
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59 0.0022066070 41.9637386836
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60 0.0020708680 41.9658095516
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61 0.0020702782 41.9678798298
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62 0.0019201756 41.9698000054
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63 0.0017483698 41.9715483753
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64 0.0016346882 41.9731830635
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65 0.0013766687 41.9745597322
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66 0.0013748641 41.9759345963
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67 0.0012492975 41.9771838938
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68 0.0012442312 41.9784281250
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69 0.0012437563 41.9796718813
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70 0.0010994797 41.9807713610
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71 0.0010585534 41.9818299144
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72 0.0010572459 41.9828871603
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73 0.0010381677 41.9839253280
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74 0.0009965567 41.9849218847
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75 0.0009081452 41.9858300299
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76 0.0009077512 41.9867377811
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77 0.0007481995 41.9874859806
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78 0.0007479745 41.9882339551
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79 0.0007245871 41.9889585422
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80 0.0007239607 41.9896825029
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81 0.0006618569 41.9903443598
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82 0.0006472138 41.9909915736
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83 0.0005941205 41.9915856941
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84 0.0005939940 41.9921796882
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85 0.0005747611 41.9927544492
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86 0.0005578882 41.9933123374
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87 0.0004547177 41.9937670551
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88 0.0004545814 41.9942216365
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89 0.0004264519 41.9946480885
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90 0.0004264355 41.9950745239
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91 0.0004251563 41.9954996803
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92 0.0004226052 41.9959222855
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93 0.0003865003 41.9963087858
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94 0.0003862461 41.9966950319
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95 0.0003786312 41.9970736630
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96 0.0003009726 41.9973746356
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97 0.0003007787 41.9976754144
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98 0.0002687049 41.9979441193
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99 0.0002369970 41.9981811163
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100 0.0002367894 41.9984179057
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101 0.0002179617 41.9986358674
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102 0.0001947149 41.9988305823
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103 0.0001318698 41.9989624522
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104 0.0001315909 41.9990940431
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105 0.0001309663 41.9992250094
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106 0.0001306482 41.9993556576
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107 0.0001029785 41.9994586360
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108 0.0000997350 41.9995583711
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109 0.0000994829 41.9996578540
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110 0.0000982412 41.9997560952
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111 0.0000979540 41.9998540492
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112 0.0000677133 41.9999217626
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113 0.0000510740 41.9999728365
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114 0.0000271635 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.334363 s ] [ CPU TIME: 2384.578196 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.335462 s ] [ CPU TIME: 2384.656095 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:01:54
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