2020-11-10 10:07:46 +01:00
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Date: 10/11/2020 10:00:00
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2020-11-05 11:14:40 +01:00
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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 : pyrazine
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2020-11-10 10:07:46 +01:00
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Task server running : tcp://172.28.1.81:41279
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.009026 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.024163 s ] [ CPU TIME: 0.021977 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.026085 s ] [ CPU TIME: 0.022702 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027913 s ] [ CPU TIME: 0.023511 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.028560 s ] [ CPU TIME: 0.023970 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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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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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068452 s ] [ CPU TIME: 0.977965 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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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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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071998 s ] [ CPU TIME: 1.169750 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Read mo_coef
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* mo_label Canonical
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2020-11-10 10:07:46 +01:00
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* Number of determinants 2491
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* Dimension of the psi arrays 100000
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2020-11-05 11:14:40 +01:00
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* N_int 2
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Read psi_det
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2020-11-10 10:07:46 +01:00
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* Number of unique beta determinants 1246
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* Number of unique alpha determinants 1246
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Read psi_coef 2491 10
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.130772 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.253950 s ] [ CPU TIME: 9.882998 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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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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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.131035 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.258221 s ] [ CPU TIME: 10.174487 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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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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2020-11-10 10:07:46 +01:00
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7 1.9998668727 13.9998668727
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8 1.9997377706 15.9996046433
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9 1.9996483759 17.9992530192
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10 1.9991955211 19.9984485403
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11 1.9990318860 21.9974804263
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12 1.9981612727 23.9956416991
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13 1.9971696396 25.9928113387
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14 1.9965532169 27.9893645556
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15 1.9952675211 29.9846320767
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16 1.9931727281 31.9778048048
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17 1.9047773962 33.8825822010
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18 1.9026660647 35.7852482657
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19 1.8110254222 37.5962736879
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20 1.7910796850 39.3873533729
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21 1.7126466271 41.1000000000
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22 0.4632066606 41.5632066606
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23 0.2892361204 41.8524427810
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24 0.0971942929 41.9496370739
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25 0.0265287669 41.9761658408
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26 0.0043073294 41.9804731702
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27 0.0032706023 41.9837437725
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28 0.0028310713 41.9865748438
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29 0.0026854259 41.9892602697
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30 0.0025720359 41.9918323056
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31 0.0014066285 41.9932389342
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32 0.0010884585 41.9943273926
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33 0.0007111660 41.9950385586
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34 0.0006821920 41.9957207506
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35 0.0006337582 41.9963545088
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36 0.0004926786 41.9968471874
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37 0.0004853055 41.9973324929
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38 0.0003592162 41.9976917092
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39 0.0002911296 41.9979828388
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40 0.0002576096 41.9982404484
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41 0.0002395536 41.9984800019
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42 0.0002364950 41.9987164969
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43 0.0001877190 41.9989042159
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44 0.0001843062 41.9990885221
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45 0.0001132690 41.9992017911
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46 0.0001006115 41.9993024027
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47 0.0000732145 41.9993756172
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48 0.0000672042 41.9994428213
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49 0.0000592288 41.9995020501
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50 0.0000514603 41.9995535105
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51 0.0000497113 41.9996032218
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52 0.0000457631 41.9996489849
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53 0.0000420911 41.9996910760
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54 0.0000371472 41.9997282232
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55 0.0000348626 41.9997630859
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56 0.0000330568 41.9997961427
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57 0.0000278013 41.9998239439
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58 0.0000218102 41.9998457541
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59 0.0000175434 41.9998632975
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60 0.0000166300 41.9998799275
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61 0.0000154638 41.9998953914
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62 0.0000137840 41.9999091753
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63 0.0000127350 41.9999219103
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64 0.0000099771 41.9999318875
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65 0.0000088295 41.9999407169
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66 0.0000082909 41.9999490078
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67 0.0000081823 41.9999571901
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68 0.0000064072 41.9999635973
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69 0.0000057641 41.9999693614
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70 0.0000044850 41.9999738464
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71 0.0000036061 41.9999774525
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72 0.0000034233 41.9999808758
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73 0.0000029161 41.9999837919
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74 0.0000024759 41.9999862678
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75 0.0000024514 41.9999887192
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76 0.0000023724 41.9999910916
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77 0.0000020084 41.9999931000
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78 0.0000011796 41.9999942796
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79 0.0000011505 41.9999954301
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80 0.0000009171 41.9999963472
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81 0.0000007989 41.9999971461
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82 0.0000004918 41.9999976380
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83 0.0000003357 41.9999979736
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84 0.0000003309 41.9999983046
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85 0.0000002483 41.9999985529
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86 0.0000002322 41.9999987851
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87 0.0000002122 41.9999989973
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88 0.0000002063 41.9999992036
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89 0.0000001438 41.9999993474
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90 0.0000001251 41.9999994726
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91 0.0000001165 41.9999995891
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92 0.0000000946 41.9999996836
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93 0.0000000760 41.9999997596
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94 0.0000000476 41.9999998071
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95 0.0000000453 41.9999998524
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96 0.0000000451 41.9999998975
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97 0.0000000320 41.9999999295
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98 0.0000000295 41.9999999590
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99 0.0000000210 41.9999999800
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100 0.0000000107 41.9999999907
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101 0.0000000069 41.9999999976
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102 0.0000000022 41.9999999998
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103 0.0000000002 42.0000000000
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104 0.0000000000 42.0000000000
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2020-11-05 11:14:40 +01:00
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======== ================ ================
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.281164 s ] [ CPU TIME: 11.746879 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.282166 s ] [ CPU TIME: 11.815552 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* Saved determinants 1
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2020-11-10 10:07:46 +01:00
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Wall time: 0:00:11
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2020-11-05 11:14:40 +01:00
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