221 lines
9.6 KiB
Plaintext
221 lines
9.6 KiB
Plaintext
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Date: 16/11/2020 06:26:07
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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 : thiophene
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Task server running : tcp://172.28.1.51:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008995 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042697 s ] [ CPU TIME: 0.023381 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044587 s ] [ CPU TIME: 0.024028 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055498 s ] [ CPU TIME: 0.025001 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056138 s ] [ CPU TIME: 0.025429 s ] <<<<< ..
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* mo_num 94
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149439 s ] [ CPU TIME: 2.027219 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 : 0.011036 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184728 s ] [ CPU TIME: 4.386439 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 1064226
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* Number of unique alpha determinants 1083688
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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 : 2.211163 GB ] [ VIRT MEM : 7.142662 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 142.761568 s ] [ CPU TIME: 3257.705030 s ] <<<<< ..
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* Number of active MOs 85
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* Number of core MOs 9
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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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7 8 9
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Active MOs:
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10 11 12 13 14 15
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16 17 18 19 20 21
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22 23 24 25 26 27
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28 29 30 31 32 33
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34 35 36 37 38 39
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40 41 42 43 44 45
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46 47 48 49 50 51
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52 53 54 55 56 57
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58 59 60 61 62 63
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64 65 66 67 68 69
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70 71 72 73 74 75
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76 77 78 79 80 81
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82 83 84 85 86 87
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88 89 90 91 92 93
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94
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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
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.. >>>>> [ RES MEM : 2.211311 GB ] [ VIRT MEM : 7.142662 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 142.770210 s ] [ CPU TIME: 3258.318641 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 2.0000000000 14.0000000000
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8 2.0000000000 16.0000000000
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9 2.0000000000 18.0000000000
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10 1.9878949093 19.9878949093
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11 1.9846049207 21.9724998300
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12 1.9838589204 23.9563587504
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13 1.9789432259 25.9353019763
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14 1.9786140523 27.9139160286
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15 1.9775330333 29.8914490619
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16 1.9741044578 31.8655535197
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17 1.9720105118 33.8375640315
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18 1.9719929067 35.8095569381
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19 1.9683359864 37.7778929245
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20 1.9682164970 39.7461094216
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21 1.9523122232 41.6984216448
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22 1.9256533473 43.6240749920
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23 0.0679608263 43.6920358183
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24 0.0361657936 43.7282016119
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25 0.0232961150 43.7514977269
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26 0.0195290849 43.7710268118
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27 0.0155428397 43.7865696516
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28 0.0150212426 43.8015908941
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29 0.0136459008 43.8152367949
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30 0.0123916141 43.8276284090
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31 0.0117379810 43.8393663900
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32 0.0111440202 43.8505104102
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33 0.0099056571 43.8604160673
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34 0.0087982758 43.8692143431
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35 0.0087160981 43.8779304412
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36 0.0085628401 43.8864932813
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37 0.0077066118 43.8941998931
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38 0.0061201035 43.9003199966
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39 0.0058738470 43.9061938436
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40 0.0056283693 43.9118222129
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41 0.0056230829 43.9174452959
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42 0.0054184120 43.9228637078
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43 0.0053984638 43.9282621716
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44 0.0051925176 43.9334546892
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45 0.0047030077 43.9381576968
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46 0.0042563527 43.9424140495
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47 0.0041994206 43.9466134701
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48 0.0038326461 43.9504461163
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49 0.0035214576 43.9539675738
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50 0.0032911751 43.9572587490
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51 0.0031216462 43.9603803952
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52 0.0028287991 43.9632091943
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53 0.0027109445 43.9659201388
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54 0.0026802570 43.9686003957
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55 0.0022519559 43.9708523516
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56 0.0022017735 43.9730541251
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57 0.0021848899 43.9752390149
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58 0.0019487659 43.9771877808
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59 0.0018051539 43.9789929347
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60 0.0015198435 43.9805127782
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61 0.0014334424 43.9819462207
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62 0.0013475308 43.9832937515
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63 0.0013184379 43.9846121894
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64 0.0012261240 43.9858383134
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65 0.0010465017 43.9868848151
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66 0.0010053168 43.9878901319
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67 0.0009683066 43.9888584385
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68 0.0009343971 43.9897928357
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69 0.0008743616 43.9906671973
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70 0.0008723735 43.9915395709
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71 0.0007587404 43.9922983112
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72 0.0007345647 43.9930328759
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73 0.0006722361 43.9937051120
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74 0.0006702788 43.9943753908
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75 0.0005994649 43.9949748556
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76 0.0005447230 43.9955195787
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77 0.0004593853 43.9959789640
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78 0.0004593213 43.9964382853
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79 0.0004258840 43.9968641693
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80 0.0003746012 43.9972387705
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81 0.0003731280 43.9976118984
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82 0.0003477393 43.9979596378
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83 0.0002821421 43.9982417798
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84 0.0002701565 43.9985119364
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85 0.0002396538 43.9987515901
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86 0.0002148549 43.9989664451
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87 0.0001909019 43.9991573469
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88 0.0001591251 43.9993164720
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89 0.0001463150 43.9994627870
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90 0.0001302944 43.9995930814
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91 0.0001267765 43.9997198579
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92 0.0001028669 43.9998227248
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93 0.0000942823 43.9999170071
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94 0.0000829929 44.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.215576 GB ] [ VIRT MEM : 7.224903 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 142.793258 s ] [ CPU TIME: 3259.964447 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.215576 GB ] [ VIRT MEM : 7.224903 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 142.794324 s ] [ CPU TIME: 3260.040636 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:31
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