215 lines
9.3 KiB
Plaintext
215 lines
9.3 KiB
Plaintext
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Date: 29/10/2020 03:20:28
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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 : imidazole
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Task server running : tcp://172.28.0.238:41279
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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: 0.027578 s ] [ CPU TIME: 0.021544 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029817 s ] [ CPU TIME: 0.022395 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044630 s ] [ CPU TIME: 0.023441 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045266 s ] [ CPU TIME: 0.023881 s ] <<<<< ..
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* mo_num 90
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011032 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101769 s ] [ CPU TIME: 1.359214 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 : 0.011032 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119288 s ] [ CPU TIME: 2.424758 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 950253
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* Number of unique alpha determinants 968758
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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 : 2.212677 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 140.547786 s ] [ CPU TIME: 3695.789602 s ] <<<<< ..
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* Number of active MOs 85
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* Number of core MOs 5
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4 5
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90
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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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.. >>>>> [ RES MEM : 2.212845 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 140.551779 s ] [ CPU TIME: 3696.074213 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 1.9885799357 11.9885799357
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7 1.9860205969 13.9746005326
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8 1.9843574478 15.9589579804
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9 1.9798705610 17.9388285414
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10 1.9795557503 19.9183842917
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11 1.9791071183 21.8974914100
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12 1.9749448933 23.8724363034
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13 1.9741694381 25.8466057414
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14 1.9736442220 27.8202499634
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15 1.9718914667 29.7921414301
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16 1.9711316607 31.7632730907
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17 1.9553359976 33.7186090883
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18 1.9401612494 35.6587703377
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19 0.0508353951 35.7096057328
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20 0.0400727162 35.7496784490
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21 0.0194433540 35.7691218030
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22 0.0172578591 35.7863796621
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23 0.0158980485 35.8022777106
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24 0.0156305442 35.8179082548
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25 0.0133319551 35.8312402099
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26 0.0127684787 35.8440086886
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27 0.0118427946 35.8558514831
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28 0.0108024742 35.8666539573
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29 0.0097314824 35.8763854397
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30 0.0074810417 35.8838664814
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31 0.0072307737 35.8910972551
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32 0.0066575415 35.8977547966
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33 0.0056958311 35.9034506277
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34 0.0056267786 35.9090774063
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35 0.0055975350 35.9146749413
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36 0.0054559949 35.9201309362
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37 0.0051706825 35.9253016186
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38 0.0051168771 35.9304184958
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39 0.0050441615 35.9354626573
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40 0.0048518708 35.9403145281
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41 0.0044467106 35.9447612387
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42 0.0043895478 35.9491507865
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43 0.0040704060 35.9532211925
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44 0.0032325404 35.9564537329
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45 0.0031425373 35.9595962701
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46 0.0029175943 35.9625138644
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47 0.0026641351 35.9651779995
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48 0.0024173276 35.9675953271
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49 0.0022885091 35.9698838361
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50 0.0022184877 35.9721023239
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51 0.0021060300 35.9742083539
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52 0.0020217646 35.9762301185
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53 0.0017622695 35.9779923881
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54 0.0016013678 35.9795937559
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55 0.0015478211 35.9811415770
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56 0.0012477552 35.9823893322
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57 0.0011294411 35.9835187733
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58 0.0011081297 35.9846269030
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59 0.0010417993 35.9856687023
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60 0.0010232923 35.9866919946
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61 0.0009952824 35.9876872770
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62 0.0009570383 35.9886443153
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63 0.0009405703 35.9895848856
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64 0.0009341338 35.9905190194
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65 0.0008551737 35.9913741931
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66 0.0007492813 35.9921234744
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67 0.0007365546 35.9928600290
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68 0.0007266091 35.9935866381
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69 0.0006349265 35.9942215646
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70 0.0005869170 35.9948084816
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71 0.0005204093 35.9953288909
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72 0.0004878908 35.9958167817
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73 0.0004790242 35.9962958059
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74 0.0004345460 35.9967303519
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75 0.0003987616 35.9971291134
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76 0.0003675210 35.9974966344
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77 0.0003245943 35.9978212288
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78 0.0003087542 35.9981299830
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79 0.0002648503 35.9983948333
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80 0.0002616593 35.9986564925
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81 0.0002262765 35.9988827690
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82 0.0001824563 35.9990652253
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83 0.0001782590 35.9992434843
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84 0.0001494122 35.9993928964
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85 0.0001304700 35.9995233664
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86 0.0001210330 35.9996443994
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87 0.0001129960 35.9997573954
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88 0.0000926426 35.9998500380
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89 0.0000844096 35.9999344475
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90 0.0000655525 36.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.215916 GB ] [ VIRT MEM : 7.224915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 140.581871 s ] [ CPU TIME: 3698.204640 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.215916 GB ] [ VIRT MEM : 7.224915 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 140.582872 s ] [ CPU TIME: 3698.275495 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:25
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