266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
Date: 09/02/2021 02:25:35
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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 : CBD_D4h
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Task server running : tcp://172.28.0.244:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.026517 s ] [ CPU TIME: 0.028927 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032247 s ] [ CPU TIME: 0.029336 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.034314 s ] [ CPU TIME: 0.030152 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043592 s ] [ CPU TIME: 0.031229 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109901 s ] [ CPU TIME: 1.971988 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 : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124605 s ] [ CPU TIME: 2.852760 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 15369326
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* Dimension of the psi arrays 15369326
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1467965
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* Number of unique alpha determinants 1467965
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Read psi_coef 15369326 2
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.177341 GB ] [ VIRT MEM : 9.168064 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 242.653957 s ] [ CPU TIME: 5867.358412 s ] <<<<< ..
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* Number of active MOs 124
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* Number of core MOs 4
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
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95 96 97 98 99 100
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101 102 103 104 105 106
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107 108 109 110 111 112
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113 114 115 116 117 118
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119 120 121 122 123 124
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125 126 127 128
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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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115 116 117 118 119 120
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121 122 123 124 125 126
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127 128
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.. >>>>> [ RES MEM : 4.177708 GB ] [ VIRT MEM : 9.168064 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 242.670044 s ] [ CPU TIME: 5868.499222 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 1.9847055967 9.9847055967
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6 1.9797449672 11.9644505638
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7 1.9788374854 13.9432880493
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8 1.9757773511 15.9190654003
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9 1.9748485095 17.8939139098
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10 1.9680271344 19.8619410441
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11 1.9678401027 21.8297811468
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12 1.9655641642 23.7953453110
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13 1.9315739307 25.7269192417
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14 1.4673906380 27.1943098797
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15 0.5173074305 27.7116173102
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16 0.0496305806 27.7612478908
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17 0.0209223129 27.7821702037
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18 0.0188357885 27.8010059922
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19 0.0174417181 27.8184477103
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20 0.0165660994 27.8350138097
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21 0.0148663013 27.8498801109
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22 0.0126064819 27.8624865929
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23 0.0124505495 27.8749371424
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24 0.0091669442 27.8841040866
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25 0.0085477724 27.8926518590
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26 0.0072017373 27.8998535962
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27 0.0071001012 27.9069536975
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28 0.0067418913 27.9136955888
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29 0.0065934750 27.9202890638
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30 0.0065915230 27.9268805868
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31 0.0054758389 27.9323564257
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32 0.0051429877 27.9374994134
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33 0.0046723426 27.9421717561
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34 0.0046105341 27.9467822902
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35 0.0045268560 27.9513091462
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36 0.0033263606 27.9546355069
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37 0.0029122257 27.9575477326
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38 0.0028688409 27.9604165734
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39 0.0028319946 27.9632485680
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40 0.0026902454 27.9659388134
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41 0.0024843239 27.9684231374
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42 0.0022694196 27.9706925569
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43 0.0022307549 27.9729233118
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44 0.0017610485 27.9746843603
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45 0.0015600054 27.9762443657
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46 0.0014873146 27.9777316803
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47 0.0014790337 27.9792107141
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48 0.0013659778 27.9805766919
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49 0.0013075207 27.9818842126
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50 0.0012093156 27.9830935282
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51 0.0010044180 27.9840979462
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52 0.0009775058 27.9850754520
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53 0.0008974994 27.9859729514
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54 0.0008344427 27.9868073941
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55 0.0007856560 27.9875930501
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56 0.0007840194 27.9883770695
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57 0.0007080897 27.9890851592
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58 0.0006390529 27.9897242121
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59 0.0005310490 27.9902552611
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60 0.0005277586 27.9907830197
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61 0.0004823924 27.9912654121
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62 0.0004784095 27.9917438216
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63 0.0004743699 27.9922181915
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64 0.0004699733 27.9926881648
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65 0.0004551730 27.9931433377
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66 0.0003767681 27.9935201059
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67 0.0003566635 27.9938767694
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68 0.0003370730 27.9942138424
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69 0.0003188113 27.9945326537
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70 0.0003165822 27.9948492359
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71 0.0003013993 27.9951506351
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72 0.0002861572 27.9954367923
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73 0.0002826248 27.9957194171
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74 0.0002692051 27.9959886222
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75 0.0002517092 27.9962403314
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76 0.0002430055 27.9964833368
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77 0.0001779494 27.9966612862
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78 0.0001751158 27.9968364020
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79 0.0001674065 27.9970038085
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80 0.0001671086 27.9971709171
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81 0.0001587552 27.9973296723
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82 0.0001582646 27.9974879369
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83 0.0001368119 27.9976247488
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84 0.0001367340 27.9977614828
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85 0.0001349713 27.9978964541
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86 0.0001232848 27.9980197389
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87 0.0001188728 27.9981386117
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88 0.0001164965 27.9982551082
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89 0.0001078913 27.9983629995
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90 0.0001057602 27.9984687597
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91 0.0001053758 27.9985741355
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92 0.0000966023 27.9986707378
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93 0.0000933817 27.9987641195
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94 0.0000890862 27.9988532057
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95 0.0000735078 27.9989267135
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96 0.0000683483 27.9989950618
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97 0.0000619084 27.9990569702
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98 0.0000606445 27.9991176147
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99 0.0000583612 27.9991759759
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100 0.0000547002 27.9992306762
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101 0.0000491512 27.9992798274
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102 0.0000490303 27.9993288577
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103 0.0000488833 27.9993777410
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104 0.0000467953 27.9994245363
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105 0.0000449506 27.9994694868
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106 0.0000431333 27.9995126201
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107 0.0000372552 27.9995498753
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108 0.0000355221 27.9995853974
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109 0.0000350404 27.9996204377
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110 0.0000343311 27.9996547688
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111 0.0000331175 27.9996878863
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112 0.0000324822 27.9997203685
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113 0.0000317325 27.9997521010
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114 0.0000314051 27.9997835061
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115 0.0000285127 27.9998120188
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116 0.0000284991 27.9998405179
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117 0.0000275967 27.9998681147
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118 0.0000232450 27.9998913597
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119 0.0000175238 27.9999088835
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120 0.0000155353 27.9999244188
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121 0.0000150146 27.9999394334
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122 0.0000130100 27.9999524434
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123 0.0000098601 27.9999623034
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124 0.0000083107 27.9999706141
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125 0.0000079986 27.9999786127
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126 0.0000075950 27.9999862077
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127 0.0000073512 27.9999935589
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128 0.0000064411 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 4.186993 GB ] [ VIRT MEM : 9.258179 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 242.697363 s ] [ CPU TIME: 5870.453330 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 4.186993 GB ] [ VIRT MEM : 9.258179 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 242.698181 s ] [ CPU TIME: 5870.512032 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:04:07
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