234 lines
10 KiB
Plaintext
234 lines
10 KiB
Plaintext
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Date: 07/11/2020 13:26:02
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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 : pyrimidine
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Task server running : tcp://172.28.1.22:41379
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045218 s ] [ CPU TIME: 0.019895 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: 0.047041 s ] [ CPU TIME: 0.020590 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: 0.065470 s ] [ CPU TIME: 0.021710 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: 0.066085 s ] [ CPU TIME: 0.022151 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 : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164816 s ] [ CPU TIME: 1.756907 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 : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.179587 s ] [ CPU TIME: 2.659113 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 1174889
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* Number of unique alpha determinants 1181779
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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 : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.442949 s ] [ CPU TIME: 3493.651650 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 : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.444485 s ] [ CPU TIME: 3493.762307 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 1.9890849724 13.9890849724
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8 1.9872698333 15.9763548058
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9 1.9862982379 17.9626530437
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10 1.9823064251 19.9449594688
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11 1.9821869858 21.9271464547
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12 1.9810914260 23.9082378806
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13 1.9788494096 25.8870872902
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14 1.9773763835 27.8644636737
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15 1.9772287506 29.8416924243
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16 1.9750106371 31.8167030614
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17 1.9736287290 33.7903317903
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18 1.9731734186 35.7635052090
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19 1.9703133610 37.7338185700
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20 1.9445902125 39.6784087825
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21 1.9400426601 41.6184514426
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22 0.0540233983 41.6724748409
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23 0.0431999566 41.7156747974
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24 0.0213013421 41.7369761396
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25 0.0181798419 41.7551559815
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26 0.0164594640 41.7716154455
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27 0.0154386706 41.7870541161
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28 0.0144681206 41.8015222367
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29 0.0132783611 41.8148005978
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30 0.0120090394 41.8268096371
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31 0.0109469706 41.8377566078
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32 0.0102995522 41.8480561600
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33 0.0102300764 41.8582862364
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34 0.0093446852 41.8676309216
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35 0.0074607336 41.8750916552
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36 0.0067720241 41.8818636793
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37 0.0060953017 41.8879589810
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38 0.0059671133 41.8939260943
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39 0.0051006372 41.8990267315
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40 0.0049865295 41.9040132610
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41 0.0049574767 41.9089707377
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42 0.0045308792 41.9135016169
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43 0.0044578186 41.9179594355
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44 0.0044474766 41.9224069121
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45 0.0043036221 41.9267105342
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46 0.0042708046 41.9309813388
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47 0.0041791956 41.9351605344
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48 0.0040439128 41.9392044472
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49 0.0040289066 41.9432333538
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50 0.0036419637 41.9468753175
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51 0.0034992081 41.9503745255
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52 0.0032470552 41.9536215807
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53 0.0031007781 41.9567223588
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54 0.0028513453 41.9595737041
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55 0.0022309630 41.9618046671
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56 0.0022236613 41.9640283283
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57 0.0020689812 41.9660973095
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58 0.0019973743 41.9680946838
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59 0.0019673175 41.9700620013
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60 0.0019040645 41.9719660658
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61 0.0018227607 41.9737888265
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62 0.0017390994 41.9755279259
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63 0.0015366755 41.9770646015
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64 0.0015041317 41.9785687331
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65 0.0013787044 41.9799474375
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66 0.0012211759 41.9811686134
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67 0.0011697232 41.9823383366
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68 0.0011272887 41.9834656254
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69 0.0010723318 41.9845379572
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70 0.0010205675 41.9855585247
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71 0.0009250482 41.9864835729
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72 0.0008439201 41.9873274929
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73 0.0008377472 41.9881652401
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74 0.0008090192 41.9889742593
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75 0.0008067436 41.9897810029
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76 0.0008059513 41.9905869541
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77 0.0007304038 41.9913173580
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78 0.0007089418 41.9920262998
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79 0.0006945653 41.9927208651
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80 0.0006012403 41.9933221054
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81 0.0006005267 41.9939226321
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82 0.0005108808 41.9944335129
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83 0.0004937784 41.9949272913
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84 0.0004745181 41.9954018094
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85 0.0004708481 41.9958726575
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86 0.0004268796 41.9962995371
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87 0.0004094812 41.9967090183
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88 0.0003855000 41.9970945183
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89 0.0003397356 41.9974342539
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90 0.0003363689 41.9977706228
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91 0.0002947377 41.9980653605
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92 0.0002869732 41.9983523337
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93 0.0002477664 41.9986001002
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94 0.0002203064 41.9988204066
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95 0.0001734924 41.9989938990
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96 0.0001498712 41.9991437702
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97 0.0001407251 41.9992844953
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98 0.0001348828 41.9994193781
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99 0.0001144349 41.9995338129
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100 0.0001083926 41.9996422055
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101 0.0001077553 41.9997499609
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102 0.0000946896 41.9998446505
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103 0.0000929118 41.9999375623
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104 0.0000624377 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.472434 s ] [ CPU TIME: 3495.740842 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.473514 s ] [ CPU TIME: 3495.817390 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:24
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