266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
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Date: 01/03/2021 23:23:44
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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://172.28.1.33:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010973 s ] [ CPU TIME: 0.032485 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015513 s ] [ CPU TIME: 0.032957 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.030047 s ] [ CPU TIME: 0.034111 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038531 s ] [ CPU TIME: 0.035211 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.085952 s ] [ CPU TIME: 1.610284 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 : 0.019428 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.108592 s ] [ CPU TIME: 3.011012 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 13307548
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* Dimension of the psi arrays 13307548
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 884128
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* Number of unique alpha determinants 2249140
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Read psi_coef 13307548 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.816223 GB ] [ VIRT MEM : 7.810257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.637108 s ] [ CPU TIME: 4529.585915 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 : 2.816246 GB ] [ VIRT MEM : 7.810257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.645174 s ] [ CPU TIME: 4530.015943 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 1.9845267007 9.9845267007
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6 1.9789782545 11.9635049552
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7 1.9789484690 13.9424534243
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8 1.9751283586 15.9175817829
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9 1.9742901371 17.8918719200
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10 1.9678932712 19.8597651911
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11 1.9677358189 21.8275010100
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12 1.9655987721 23.7930997821
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13 1.9305186771 25.7236184592
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14 0.9919314236 26.7155498828
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15 0.9918962782 27.7074461610
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16 0.0536273222 27.7610734832
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17 0.0197816745 27.7808551577
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18 0.0197697477 27.8006249054
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19 0.0169575861 27.8175824915
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20 0.0168217046 27.8344041961
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21 0.0154601885 27.8498643847
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22 0.0128914623 27.8627558470
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23 0.0128893756 27.8756452226
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24 0.0093057362 27.8849509588
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25 0.0074269779 27.8923779367
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26 0.0072626753 27.8996406120
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27 0.0068510899 27.9064917020
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28 0.0067568443 27.9132485463
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29 0.0067062394 27.9199547857
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30 0.0057178298 27.9256726154
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31 0.0057037705 27.9313763860
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32 0.0053143214 27.9366907074
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33 0.0050792791 27.9417699864
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34 0.0050787070 27.9468486935
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35 0.0039080423 27.9507567358
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36 0.0039026309 27.9546593666
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37 0.0029259772 27.9575853438
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38 0.0029222546 27.9605075985
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39 0.0028251030 27.9633327015
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40 0.0026497092 27.9659824107
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41 0.0026481840 27.9686305947
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42 0.0025279109 27.9711585056
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43 0.0022757659 27.9734342715
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44 0.0017924840 27.9752267555
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45 0.0015230631 27.9767498186
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46 0.0014650673 27.9782148859
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47 0.0014633101 27.9796781960
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48 0.0013789988 27.9810571949
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49 0.0013760757 27.9824332706
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50 0.0011892781 27.9836225487
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51 0.0010914099 27.9847139586
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52 0.0009749778 27.9856889364
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53 0.0008553753 27.9865443117
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54 0.0008540554 27.9873983670
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55 0.0008474502 27.9882458172
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56 0.0008225745 27.9890683918
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57 0.0007267980 27.9897951897
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58 0.0005860128 27.9903812025
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59 0.0005850003 27.9909662028
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60 0.0005329427 27.9914991455
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61 0.0004814407 27.9919805863
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62 0.0004789533 27.9924595396
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63 0.0004779813 27.9929375209
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64 0.0004525432 27.9933900640
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65 0.0003621670 27.9937522311
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66 0.0003434634 27.9940956945
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67 0.0003430094 27.9944387039
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68 0.0003390954 27.9947777993
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69 0.0003036350 27.9950814343
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70 0.0003022327 27.9953836671
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71 0.0002946980 27.9956783650
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72 0.0002730845 27.9959514495
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73 0.0002715588 27.9962230083
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74 0.0002520819 27.9964750902
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75 0.0002059118 27.9966810021
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76 0.0002055874 27.9968865895
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77 0.0001659868 27.9970525763
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78 0.0001605885 27.9972131648
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79 0.0001566082 27.9973697730
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80 0.0001542805 27.9975240535
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81 0.0001422837 27.9976663372
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82 0.0001416459 27.9978079831
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83 0.0001297370 27.9979377201
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84 0.0001261092 27.9980638293
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85 0.0001254662 27.9981892955
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86 0.0001154651 27.9983047606
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87 0.0001151061 27.9984198668
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88 0.0001031631 27.9985230299
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89 0.0000930945 27.9986161244
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90 0.0000925414 27.9987086659
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91 0.0000916831 27.9988003489
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92 0.0000826848 27.9988830337
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93 0.0000751490 27.9989581828
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94 0.0000643996 27.9990225824
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95 0.0000600467 27.9990826291
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96 0.0000586439 27.9991412730
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97 0.0000580074 27.9991992804
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98 0.0000573235 27.9992566038
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99 0.0000517908 27.9993083946
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100 0.0000507383 27.9993591330
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101 0.0000455330 27.9994046660
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102 0.0000454561 27.9994501221
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103 0.0000421971 27.9994923191
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104 0.0000420658 27.9995343850
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105 0.0000418634 27.9995762483
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106 0.0000352161 27.9996114645
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107 0.0000334877 27.9996449521
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108 0.0000332197 27.9996781718
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109 0.0000314769 27.9997096487
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110 0.0000293544 27.9997390032
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111 0.0000290829 27.9997680861
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112 0.0000285741 27.9997966602
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113 0.0000231991 27.9998198593
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114 0.0000229125 27.9998427718
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115 0.0000227585 27.9998655303
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116 0.0000198028 27.9998853331
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117 0.0000191855 27.9999045186
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118 0.0000186644 27.9999231831
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119 0.0000170310 27.9999402141
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120 0.0000113975 27.9999516116
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121 0.0000111208 27.9999627324
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122 0.0000110381 27.9999737705
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123 0.0000062286 27.9999799990
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124 0.0000046655 27.9999846645
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125 0.0000045028 27.9999891673
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126 0.0000044561 27.9999936234
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127 0.0000035554 27.9999971788
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128 0.0000028212 28.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 7.900372 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.673400 s ] [ CPU TIME: 4532.011063 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 7.900372 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 182.674215 s ] [ CPU TIME: 4532.068584 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:03:07
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