234 lines
10 KiB
Plaintext
234 lines
10 KiB
Plaintext
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Date: 06/11/2020 00:11:09
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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 : pyridazine
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Task server running : tcp://172.28.1.76:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041256 s ] [ CPU TIME: 0.019568 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042845 s ] [ CPU TIME: 0.020089 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072318 s ] [ CPU TIME: 0.020884 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072908 s ] [ CPU TIME: 0.021290 s ] <<<<< ..
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* mo_num 104
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.281496 s ] [ CPU TIME: 3.365470 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 : 0.011059 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.311523 s ] [ CPU TIME: 5.147618 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 1152883
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* Number of unique alpha determinants 1183799
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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 : 2.215717 GB ] [ VIRT MEM : 7.177837 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 140.694821 s ] [ CPU TIME: 3511.686512 s ] <<<<< ..
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* Number of active MOs 98
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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
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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
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.. >>>>> [ RES MEM : 2.215866 GB ] [ VIRT MEM : 7.177837 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 140.698893 s ] [ CPU TIME: 3511.977013 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 1.9890423034 13.9890423034
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8 1.9868705722 15.9759128756
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9 1.9862726396 17.9621855151
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10 1.9823962657 19.9445817809
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11 1.9821513098 21.9267330907
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12 1.9809594548 23.9076925455
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13 1.9788918080 25.8865843535
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14 1.9773992991 27.8639836526
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15 1.9773528458 29.8413364984
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16 1.9751264842 31.8164629826
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17 1.9727390319 33.7892020145
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18 1.9717705635 35.7609725780
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19 1.9694972026 37.7304697806
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20 1.9428675550 39.6733373357
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21 1.9339943309 41.6073316665
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22 0.0622364438 41.6695681103
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23 0.0442929943 41.7138611046
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24 0.0212152855 41.7350763900
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25 0.0202972651 41.7553736551
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26 0.0166908577 41.7720645129
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27 0.0165862619 41.7886507748
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28 0.0141579895 41.8028087643
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29 0.0126278443 41.8154366086
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30 0.0121863088 41.8276229174
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31 0.0106204452 41.8382433626
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32 0.0102114586 41.8484548212
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33 0.0100418933 41.8584967146
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34 0.0088143327 41.8673110473
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35 0.0075169373 41.8748279846
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36 0.0064580248 41.8812860094
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37 0.0062759637 41.8875619730
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38 0.0060765004 41.8936384735
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39 0.0050816483 41.8987201217
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40 0.0050403581 41.9037604798
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41 0.0050012286 41.9087617084
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42 0.0046727391 41.9134344475
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43 0.0046069200 41.9180413675
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44 0.0044905951 41.9225319627
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45 0.0044590911 41.9269910538
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46 0.0041199647 41.9311110184
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47 0.0039779579 41.9350889763
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48 0.0039009900 41.9389899663
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49 0.0036987970 41.9426887633
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50 0.0034849986 41.9461737618
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51 0.0034604155 41.9496341773
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52 0.0031467609 41.9527809382
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53 0.0031148297 41.9558957680
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54 0.0027772340 41.9586730020
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55 0.0024617736 41.9611347756
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56 0.0023165363 41.9634513119
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57 0.0020459392 41.9654972511
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58 0.0020373326 41.9675345837
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59 0.0019967362 41.9695313199
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60 0.0019427454 41.9714740654
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61 0.0019315817 41.9734056471
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62 0.0017696412 41.9751752883
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63 0.0015459975 41.9767212858
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64 0.0015202019 41.9782414878
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65 0.0013647140 41.9796062017
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66 0.0012714438 41.9808776456
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67 0.0012506603 41.9821283058
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68 0.0011647791 41.9832930850
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69 0.0010957657 41.9843888507
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70 0.0010582201 41.9854470708
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71 0.0009745203 41.9864215911
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72 0.0009486031 41.9873701942
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73 0.0008914205 41.9882616147
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74 0.0008858557 41.9891474704
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75 0.0008023321 41.9899498025
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76 0.0007630883 41.9907128907
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77 0.0007539298 41.9914668206
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78 0.0006961186 41.9921629391
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79 0.0006853795 41.9928483187
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80 0.0006055047 41.9934538234
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81 0.0005918056 41.9940456289
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82 0.0005293461 41.9945749750
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83 0.0005123383 41.9950873133
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84 0.0004787026 41.9955660159
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85 0.0004322247 41.9959982406
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86 0.0004120504 41.9964102910
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87 0.0003984226 41.9968087136
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88 0.0003978102 41.9972065239
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89 0.0003350786 41.9975416025
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90 0.0003103822 41.9978519847
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91 0.0003078800 41.9981598647
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92 0.0002553846 41.9984152493
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93 0.0002541398 41.9986693891
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94 0.0002055178 41.9988749069
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95 0.0001649786 41.9990398856
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96 0.0001645211 41.9992044067
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97 0.0001346337 41.9993390404
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98 0.0001266157 41.9994656561
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99 0.0001130907 41.9995787468
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100 0.0001042762 41.9996830230
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101 0.0001013895 41.9997844125
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102 0.0000920724 41.9998764849
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103 0.0000790585 41.9999555434
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104 0.0000444566 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.219719 GB ] [ VIRT MEM : 7.268013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 140.728946 s ] [ CPU TIME: 3514.103637 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.219936 GB ] [ VIRT MEM : 7.268013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 140.730013 s ] [ CPU TIME: 3514.179141 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:27
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