302 lines
13 KiB
Plaintext
302 lines
13 KiB
Plaintext
Date: 12/05/2021 09:53:42
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : tetrazine
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Task server running : tcp://10.131.5.77:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012650 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002736 s ] [ CPU TIME: 0.030896 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004120 s ] [ CPU TIME: 0.031151 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.006384 s ] [ CPU TIME: 0.031623 s ] <<<<< ..
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* mo_num 94
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Read mo_coef
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059580 s ] [ CPU TIME: 0.769396 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062118 s ] [ CPU TIME: 1.093480 s ] <<<<< ..
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Read mo_occ
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* mo_label Canonical
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* Number of determinants 10485760
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* N_int 2
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* Dimension of the psi arrays 10485760
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Read psi_det
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* Number of unique beta determinants 629220
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* Number of unique alpha determinants 629015
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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 : 2.233860 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51.164835 s ] [ CPU TIME: 1558.821154 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 2.233963 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51.318984 s ] [ CPU TIME: 1578.405998 s ] <<<<< ..
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* Number of core MOs 6
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* Number of inactive MOs 0
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* Number of active MOs 88
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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
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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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* Number of virtual MOs 0
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Virtual MOs:
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.. >>>>> [ RES MEM : 2.233994 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.008002 s ] [ CPU TIME: 1594.669870 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 1.9890159287 13.9890159287
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8 1.9872653982 15.9762813270
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9 1.9855888417 17.9618701686
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10 1.9807289751 19.9425991438
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11 1.9803428217 21.9229419655
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12 1.9798063852 23.9027483506
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13 1.9756662872 25.8784146378
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14 1.9737283060 27.8521429438
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15 1.9717418745 29.8238848182
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16 1.9683138758 31.7921986940
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17 1.9666736333 33.7588723272
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18 1.9634001713 35.7222724985
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19 1.9532662351 37.6755387337
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20 1.9122912109 39.5878299446
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21 1.9081531301 41.4959830746
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22 0.1029413976 41.5989244722
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23 0.0675067748 41.6664312470
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24 0.0398487637 41.7062800107
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25 0.0257430644 41.7320230751
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26 0.0238360221 41.7558590973
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27 0.0213668265 41.7772259237
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28 0.0185894129 41.7958153366
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29 0.0180688541 41.8138841908
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30 0.0141409038 41.8280250946
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31 0.0129488391 41.8409739337
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32 0.0109049805 41.8518789141
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33 0.0083886198 41.8602675339
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34 0.0083367090 41.8686042429
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35 0.0073886096 41.8759928526
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36 0.0066557167 41.8826485693
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37 0.0062492044 41.8888977737
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38 0.0061617235 41.8950594972
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39 0.0055922624 41.9006517597
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40 0.0052026773 41.9058544370
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41 0.0046782226 41.9105326596
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42 0.0046767010 41.9152093605
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43 0.0044388628 41.9196482234
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44 0.0044231824 41.9240714058
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45 0.0041855088 41.9282569146
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46 0.0041390663 41.9323959808
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47 0.0040879312 41.9364839121
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48 0.0039396631 41.9404235752
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49 0.0039385533 41.9443621285
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50 0.0039385100 41.9483006385
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51 0.0038814992 41.9521821377
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52 0.0035108319 41.9556929696
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53 0.0030634250 41.9587563947
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54 0.0029421949 41.9616985896
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55 0.0024084817 41.9641070713
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56 0.0022684926 41.9663755640
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57 0.0020335470 41.9684091110
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58 0.0020084982 41.9704176092
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59 0.0019677065 41.9723853157
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60 0.0018117348 41.9741970504
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61 0.0017930328 41.9759900832
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62 0.0017038056 41.9776938888
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63 0.0016259274 41.9793198162
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64 0.0014628738 41.9807826900
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65 0.0013567757 41.9821394658
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66 0.0012720365 41.9834115023
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67 0.0012378289 41.9846493312
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68 0.0011679467 41.9858172779
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69 0.0010593884 41.9868766662
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70 0.0010432992 41.9879199654
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71 0.0010286017 41.9889485672
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72 0.0009738584 41.9899224256
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73 0.0008813268 41.9908037524
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74 0.0008797961 41.9916835485
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75 0.0008417065 41.9925252550
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76 0.0008242414 41.9933494963
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77 0.0007501642 41.9940996605
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78 0.0006184319 41.9947180924
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79 0.0006132233 41.9953313157
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80 0.0005429967 41.9958743124
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81 0.0004640387 41.9963383512
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82 0.0004402713 41.9967786225
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83 0.0004265516 41.9972051741
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84 0.0003924394 41.9975976136
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85 0.0003482267 41.9979458403
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86 0.0003370572 41.9982828975
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87 0.0002716067 41.9985545041
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88 0.0002557801 41.9988102842
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89 0.0002540003 41.9990642845
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90 0.0002418942 41.9993061787
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91 0.0002053293 41.9995115080
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92 0.0002049926 41.9997165006
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93 0.0001521306 41.9998686312
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94 0.0001313688 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.136324 s ] [ CPU TIME: 1599.395275 s ] <<<<< ..
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.166629 s ] [ CPU TIME: 1603.249082 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.167475 s ] [ CPU TIME: 1603.356905 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.336903 s ] [ CPU TIME: 1624.875663 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.337585 s ] [ CPU TIME: 1624.963693 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.338219 s ] [ CPU TIME: 1625.043797 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 2.236984 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.433901 s ] [ CPU TIME: 1637.147734 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 2.236988 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.582833 s ] [ CPU TIME: 1656.037940 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 2.237003 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.708912 s ] [ CPU TIME: 1671.999720 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.845901 s ] [ CPU TIME: 1689.386212 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52.886331 s ] [ CPU TIME: 1694.522267 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 2.237247 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.051951 s ] [ CPU TIME: 1704.928766 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 2.237255 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.175804 s ] [ CPU TIME: 1720.657455 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.237259 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.294026 s ] [ CPU TIME: 1735.675859 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 1.260543
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C 6.000000 0.000000 0.000000 -1.260543
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N 7.000000 0.000000 1.194211 0.661330
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N 7.000000 0.000000 -1.194211 0.661330
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N 7.000000 0.000000 1.194211 -0.661330
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N 7.000000 0.000000 -1.194211 -0.661330
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H 1.000000 0.000000 0.000000 2.338174
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H 1.000000 0.000000 0.000000 -2.338174
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0776 Angstrom
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.238094 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.448733 s ] [ CPU TIME: 1755.329922 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:01:01
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