benzene
This commit is contained in:
2487
parent
a9ef1ec929
commit
548dd4bbbb
File diff suppressed because it is too large
Load Diff
@ -1,245 +0,0 @@
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Date: 24/10/2020 24:51:46
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : benzene
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Task server running : tcp://172.28.1.114:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018872 s ] [ CPU TIME: 0.030657 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023519 s ] [ CPU TIME: 0.031217 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032347 s ] [ CPU TIME: 0.032298 s ] <<<<< ..
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* mo_num 114
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039384 s ] [ CPU TIME: 0.033302 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221979 s ] [ CPU TIME: 11.084540 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 : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.249911 s ] [ CPU TIME: 13.035574 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10485748
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* Dimension of the psi arrays 10485748
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1382950
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* Number of unique alpha determinants 1420028
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Read psi_coef 10485748 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.225655 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.827350 s ] [ CPU TIME: 3184.261239 s ] <<<<< ..
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* Number of active MOs 108
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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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103 104 105 106 107 108
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109 110 111 112 113 114
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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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103 104 105 106 107 108
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109 110 111 112 113 114
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.. >>>>> [ RES MEM : 2.225891 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.855306 s ] [ CPU TIME: 3186.243534 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 1.9947554372 13.9947554372
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8 1.9912140186 15.9859694558
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9 1.9912098224 17.9771792783
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10 1.9895975379 19.9667768161
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11 1.9887363844 21.9555132005
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12 1.9884753386 23.9439885391
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13 1.9884659996 25.9324545387
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14 1.9866302597 27.9190847984
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15 1.9853958158 29.9044806142
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16 1.9853865967 31.8898672109
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17 1.9834089124 33.8732761232
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18 1.9821749911 35.8554511144
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19 1.9821691657 37.8376202801
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20 1.9748377316 39.8124580117
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21 1.9745947180 41.7870527297
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22 0.0191963845 41.8062491142
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23 0.0189452369 41.8251943511
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24 0.0097056899 41.8349000410
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25 0.0093309487 41.8442309897
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26 0.0093305629 41.8535615526
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27 0.0078918861 41.8614534387
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28 0.0078912089 41.8693446476
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29 0.0066122385 41.8759568861
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30 0.0066010704 41.8825579565
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31 0.0065988597 41.8891568162
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32 0.0063987104 41.8955555266
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33 0.0063399922 41.9018955188
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34 0.0060466616 41.9079421804
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35 0.0059791226 41.9139213030
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36 0.0059771394 41.9198984424
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37 0.0054203331 41.9253187756
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38 0.0054004842 41.9307192598
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39 0.0053987698 41.9361180296
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40 0.0044611566 41.9405791862
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41 0.0044606196 41.9450398058
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42 0.0039451276 41.9489849334
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43 0.0035966738 41.9525816073
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44 0.0031074595 41.9556890668
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45 0.0030766597 41.9587657265
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46 0.0030755630 41.9618412895
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47 0.0025133958 41.9643546852
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48 0.0025111594 41.9668658446
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49 0.0024388046 41.9693046492
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50 0.0018600700 41.9711647193
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51 0.0017211883 41.9728859076
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52 0.0017209462 41.9746068538
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53 0.0015410989 41.9761479527
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54 0.0015405637 41.9776885164
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55 0.0013230611 41.9790115775
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56 0.0013193659 41.9803309434
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57 0.0011912523 41.9815221957
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58 0.0011909758 41.9827131715
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59 0.0011633256 41.9838764971
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60 0.0011614075 41.9850379046
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61 0.0011152848 41.9861531894
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62 0.0011148072 41.9872679966
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63 0.0010547089 41.9883227055
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64 0.0007456328 41.9890683383
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65 0.0007159647 41.9897843030
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66 0.0006395028 41.9904238058
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67 0.0006394102 41.9910632160
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68 0.0006046422 41.9916678582
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69 0.0006043195 41.9922721777
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70 0.0005083901 41.9927805678
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71 0.0005080906 41.9932886584
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72 0.0004254189 41.9937140773
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73 0.0004249324 41.9941390096
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74 0.0004149158 41.9945539254
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75 0.0003652174 41.9949191428
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76 0.0003649730 41.9952841157
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77 0.0003076910 41.9955918067
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78 0.0003001401 41.9958919469
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79 0.0002909837 41.9961829306
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80 0.0002908347 41.9964737653
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81 0.0002343176 41.9967080828
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82 0.0002299506 41.9969380334
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83 0.0001925932 41.9971306266
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84 0.0001923604 41.9973229870
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85 0.0001909875 41.9975139745
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86 0.0001891102 41.9977030847
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87 0.0001750834 41.9978781681
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88 0.0001747966 41.9980529647
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89 0.0001740737 41.9982270385
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90 0.0001664074 41.9983934458
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91 0.0001619968 41.9985554426
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92 0.0001453851 41.9987008277
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93 0.0001194554 41.9988202831
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94 0.0001193393 41.9989396225
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95 0.0001098650 41.9990494875
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96 0.0001018928 41.9991513802
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97 0.0001018829 41.9992532631
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98 0.0000951218 41.9993483849
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99 0.0000946352 41.9994430200
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100 0.0000945038 41.9995375238
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101 0.0000766604 41.9996141842
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102 0.0000592449 41.9996734291
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103 0.0000550902 41.9997285193
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104 0.0000462323 41.9997747516
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105 0.0000461967 41.9998209483
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106 0.0000290158 41.9998499641
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107 0.0000289544 41.9998789185
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108 0.0000240867 41.9999030053
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109 0.0000240567 41.9999270619
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110 0.0000224872 41.9999495491
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111 0.0000224133 41.9999719624
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112 0.0000118615 41.9999838239
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113 0.0000105996 41.9999944235
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114 0.0000055765 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.891391 s ] [ CPU TIME: 3188.797884 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 120.892423 s ] [ CPU TIME: 3188.870644 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:02:05
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File diff suppressed because it is too large
Load Diff
@ -1,4 +1,4 @@
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Date: 24/10/2020 12:23:12
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Date: 03/11/2020 15:16:00
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===============
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Quantum Package
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===============
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@ -9,75 +9,62 @@ Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : benzene
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Task server running : tcp://172.28.1.114:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001409 s ] [ CPU TIME: 0.058004 s ] <<<<< ..
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Task server running : tcp://172.28.1.77:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.007694 s ] [ CPU TIME: 0.059073 s ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001374 s ] [ CPU TIME: 0.059267 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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* mo_num 114
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Read mo_coef
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010442 s ] [ CPU TIME: 0.059968 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014102 s ] [ CPU TIME: 0.060996 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014750 s ] [ CPU TIME: 0.061437 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087250 s ] [ CPU TIME: 1.548325 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033845 s ] [ CPU TIME: 0.254660 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020390 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097118 s ] [ CPU TIME: 2.220840 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066590 s ] [ CPU TIME: 1.923303 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101992 s ] [ CPU TIME: 2.513143 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072583 s ] [ CPU TIME: 2.258527 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.106467 s ] [ CPU TIME: 2.786671 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077032 s ] [ CPU TIME: 2.541641 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109989 s ] [ CPU TIME: 3.016580 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082919 s ] [ CPU TIME: 2.929823 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115048 s ] [ CPU TIME: 3.361732 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086590 s ] [ CPU TIME: 3.178169 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124159 s ] [ CPU TIME: 3.999490 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089409 s ] [ CPU TIME: 3.368715 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126967 s ] [ CPU TIME: 4.196035 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093143 s ] [ CPU TIME: 3.621025 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129941 s ] [ CPU TIME: 4.404604 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096259 s ] [ CPU TIME: 3.829816 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.132624 s ] [ CPU TIME: 4.590502 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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@ -86,160 +73,144 @@ Nuclear Coordinates (Angstroms)
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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 0.736881 0.000000
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C 6.000000 -0.638158 0.368441 0.000000
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C 6.000000 -0.638158 -0.368441 0.000000
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C 6.000000 0.000000 -0.736881 0.000000
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C 6.000000 0.638158 -0.368441 0.000000
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C 6.000000 0.638158 0.368441 0.000000
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H 1.000000 -1.133348 0.654339 0.000000
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H 1.000000 -1.133348 -0.654339 0.000000
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H 1.000000 0.000000 -1.308677 0.000000
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H 1.000000 1.133348 -0.654339 0.000000
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H 1.000000 1.133348 0.654339 0.000000
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H 1.000000 0.000000 1.308677 0.000000
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C 6.000000 0.000000 1.392503 0.000000
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C 6.000000 -1.205943 0.696252 0.000000
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C 6.000000 -1.205943 -0.696252 0.000000
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C 6.000000 0.000000 -1.392503 0.000000
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C 6.000000 1.205943 -0.696252 0.000000
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C 6.000000 1.205943 0.696252 0.000000
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H 1.000000 -2.141717 1.236521 0.000000
|
||||
H 1.000000 -2.141717 -1.236521 0.000000
|
||||
H 1.000000 0.000000 -2.473042 0.000000
|
||||
H 1.000000 2.141717 -1.236521 0.000000
|
||||
H 1.000000 2.141717 1.236521 0.000000
|
||||
H 1.000000 0.000000 2.473042 0.000000
|
||||
================ ============ ============ ============ ============
|
||||
|
||||
* mo_label Canonical
|
||||
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.195237 s ] [ CPU TIME: 8.966821 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.219412 s ] [ CPU TIME: 10.680173 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.230385 s ] [ CPU TIME: 11.458083 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.102383 s ] [ CPU TIME: 4.244930 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.023853 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.241385 s ] [ CPU TIME: 12.241341 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
|
||||
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.113130 s ] [ CPU TIME: 4.981688 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.253388 s ] [ CPU TIME: 13.091842 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.114672 s ] [ CPU TIME: 5.087527 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.253703 s ] [ CPU TIME: 13.115733 s ] <<<<< ..
|
||||
|
||||
* mo_num 114
|
||||
* Nuclear repulsion energy 203.8798189745396
|
||||
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.314050 s ] [ CPU TIME: 18.867438 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.314769 s ] [ CPU TIME: 18.893600 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.299391 s ] [ CPU TIME: 16.351258 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.315480 s ] [ CPU TIME: 18.918728 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.024921 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.306373 s ] [ CPU TIME: 16.846687 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.332291 s ] [ CPU TIME: 19.506612 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.025280 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.364390 s ] [ CPU TIME: 20.956931 s ] <<<<< ..
|
||||
|
||||
AO map initialized : 26357430
|
||||
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.345306 s ] [ CPU TIME: 20.388168 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.376385 s ] [ CPU TIME: 21.807855 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.364298 s ] [ CPU TIME: 21.733939 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.386373 s ] [ CPU TIME: 22.515952 s ] <<<<< ..
|
||||
|
||||
Providing the AO integrals
|
||||
Sorting the map
|
||||
AO integrals provided:
|
||||
Size of AO map : 163.234077453613 MB
|
||||
Number of AO integrals : 13834782
|
||||
cpu time : 606.321816000000 s
|
||||
wall time : 9.52039003372192 s ( x 63.6866571487474 )
|
||||
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
||||
Size of AO map : 160.661808013916 MB
|
||||
Number of AO integrals : 13722502
|
||||
cpu time : 527.471407000000 s
|
||||
wall time : 8.41025805473328 s ( x 62.7176245446048 )
|
||||
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.216824 GB ] [ VIRT MEM : 5.423626 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 9.939236 s ] [ CPU TIME: 631.924453 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.213047 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.892141 s ] [ CPU TIME: 556.633565 s ] <<<<< ..
|
||||
|
||||
Read mo_occ
|
||||
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 9.945548 s ] [ CPU TIME: 632.369080 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.895957 s ] [ CPU TIME: 556.892928 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 9.946102 s ] [ CPU TIME: 632.408949 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.896748 s ] [ CPU TIME: 556.948847 s ] <<<<< ..
|
||||
|
||||
* mo_label no_label
|
||||
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||||
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 10.084802 s ] [ CPU TIME: 641.686417 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 10.085165 s ] [ CPU TIME: 641.712806 s ] <<<<< ..
|
||||
|
||||
* Nuclear repulsion energy 385.2770194060182
|
||||
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.229774 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 10.139508 s ] [ CPU TIME: 645.615162 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.897500 s ] [ CPU TIME: 557.001798 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 10.142720 s ] [ CPU TIME: 645.845812 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.216827 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.902518 s ] [ CPU TIME: 557.349179 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 10.143885 s ] [ CPU TIME: 645.929229 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.904124 s ] [ CPU TIME: 557.462608 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 10.144666 s ] [ CPU TIME: 645.985114 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.904895 s ] [ CPU TIME: 557.517119 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 10.145449 s ] [ CPU TIME: 646.040970 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.905682 s ] [ CPU TIME: 557.572377 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.537800 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 10.145897 s ] [ CPU TIME: 646.073261 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.906131 s ] [ CPU TIME: 557.604113 s ] <<<<< ..
|
||||
|
||||
Energy of the guess = -169.607777753711
|
||||
Energy of the guess = -230.722244986006
|
||||
==== ================ ================ ================ ================
|
||||
N Energy Energy diff DIIS error Level shift
|
||||
==== ================ ================ ================ ================
|
||||
1 -205.4391137371 -35.8313359834 1.6720632000 0.0000000000 1
|
||||
2 -212.8579474673 -7.4188337302 2.1497697013 0.5000000000 0
|
||||
3 -216.6878991617 -3.8299516944 0.1867916370 0.2500000000 1
|
||||
4 -216.7865754263 -0.0986762646 0.0632050369 0.1250000000 0
|
||||
5 -216.8036943752 -0.0171189489 0.0257425206 0.0625000000 1
|
||||
6 -216.8064964890 -0.0028021138 0.0103567325 0.0312500000 0
|
||||
7 -216.8069385297 -0.0004420407 0.0047705390 0.0156250000 1
|
||||
8 -216.8070082276 -0.0000696978 0.0019596585 0.0078125000 0
|
||||
9 -216.8070196499 -0.0000114224 0.0007604243 0.0039062500 1
|
||||
10 -216.8070216392 -0.0000019892 0.0003536426 0.0019531250 0
|
||||
11 -216.8070220227 -0.0000003835 0.0001560544 0.0009765625 1
|
||||
12 -216.8070221070 -0.0000000843 0.0000946533 0.0004882812 0
|
||||
13 -216.8070221281 -0.0000000212 0.0000509439 0.0002441406 1
|
||||
14 -216.8070221341 -0.0000000059 0.0000301666 0.0001220703 0
|
||||
15 -216.8070221358 -0.0000000018 0.0000169218 0.0000610352 1
|
||||
16 -216.8070221365 -0.0000000007 0.0000071597 0.0000305176 2
|
||||
17 -216.8070221273 0.0000000092 0.0000603926 0.0000610352 0
|
||||
18 -216.8070221336 -0.0000000063 0.0000332995 0.0000305176 1
|
||||
19 -216.8070221357 -0.0000000020 0.0000189919 0.0000152588 0
|
||||
20 -216.8070221363 -0.0000000007 0.0000108975 0.0000076294 1
|
||||
21 -216.8070221366 -0.0000000002 0.0000062264 0.0000038147 0
|
||||
22 -216.8070221366 -0.0000000001 0.0000035671 0.0000019073 1
|
||||
1 -230.7222449860 -0.0000000000 0.0000011344 0.0000000000 1
|
||||
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.218319 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8.993407 s ] [ CPU TIME: 563.788003 s ] <<<<< ..
|
||||
|
||||
==== ================ ================ ================ ================
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 0.232967 GB ] [ VIRT MEM : 5.545757 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 15.485385 s ] [ CPU TIME: 993.663252 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.219925 GB ] [ VIRT MEM : 5.532898 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 9.169235 s ] [ CPU TIME: 575.456451 s ] <<<<< ..
|
||||
|
||||
MOs are now **Canonical**
|
||||
|
||||
@ -247,130 +218,130 @@ Eigenvalues
|
||||
-----------
|
||||
|
||||
======== ================
|
||||
1 -11.3670721412
|
||||
2 -11.2968284999
|
||||
3 -11.2968284950
|
||||
4 -11.1552563805
|
||||
5 -11.1552563664
|
||||
6 -11.0839473897
|
||||
7 -1.8189853769
|
||||
8 -1.2506958957
|
||||
9 -1.1860151465
|
||||
10 -1.1860151458
|
||||
11 -1.1291554942
|
||||
12 -0.9821667239
|
||||
13 -0.9821667155
|
||||
14 -0.9095044914
|
||||
15 -0.6021162889
|
||||
16 -0.6021162849
|
||||
17 -0.5614766878
|
||||
18 -0.5614766846
|
||||
19 -0.5035140455
|
||||
20 -0.3154147456
|
||||
21 -0.3154147396
|
||||
22 0.1916076151
|
||||
23 0.2093712730
|
||||
24 0.2093712796
|
||||
25 0.2741392699
|
||||
26 0.2741392793
|
||||
27 0.3329275377
|
||||
28 0.4045318881
|
||||
29 0.4202447594
|
||||
30 0.4202447649
|
||||
31 0.4475610094
|
||||
32 0.5385990120
|
||||
33 0.5385990153
|
||||
34 0.5687194888
|
||||
35 0.6595999438
|
||||
36 0.6595999487
|
||||
37 0.6711535124
|
||||
38 0.6711535148
|
||||
39 0.7018992036
|
||||
40 0.7667783030
|
||||
41 0.7667783109
|
||||
42 0.8695199793
|
||||
43 0.8872769064
|
||||
44 0.8872769191
|
||||
45 0.8924454260
|
||||
46 0.8924454329
|
||||
47 0.9681470031
|
||||
48 1.0630820388
|
||||
49 1.1179157334
|
||||
50 1.1664563193
|
||||
51 1.1664563233
|
||||
52 1.1956330074
|
||||
53 1.1956330110
|
||||
54 1.4436291525
|
||||
55 1.4618142250
|
||||
56 1.4661405233
|
||||
57 1.6864702942
|
||||
58 1.6864703032
|
||||
59 1.7071802105
|
||||
60 1.7440903871
|
||||
61 1.7493181427
|
||||
62 1.7493181481
|
||||
63 1.7621496029
|
||||
64 1.7621496067
|
||||
65 1.9342956187
|
||||
66 1.9342956258
|
||||
67 2.1696144589
|
||||
68 2.1696144631
|
||||
69 2.2453406718
|
||||
70 2.2453406752
|
||||
71 2.3308495593
|
||||
72 2.3784389099
|
||||
73 2.6143104759
|
||||
74 2.6863984050
|
||||
75 2.8330375531
|
||||
76 2.8330375567
|
||||
77 2.8557626991
|
||||
78 2.8557627034
|
||||
79 2.8565896755
|
||||
80 2.8565896808
|
||||
81 2.8628963804
|
||||
82 2.8628964057
|
||||
83 2.8795001373
|
||||
84 2.9918277492
|
||||
85 3.2121824094
|
||||
86 3.2243183395
|
||||
87 3.2243183560
|
||||
88 3.4007317583
|
||||
89 3.6048102399
|
||||
90 3.6048102836
|
||||
91 3.7598400237
|
||||
92 3.7814924215
|
||||
93 3.8544915797
|
||||
94 3.8544915998
|
||||
95 4.0172386507
|
||||
96 4.0172386555
|
||||
97 4.2926210418
|
||||
98 4.5846076817
|
||||
99 4.5846077003
|
||||
100 5.1151022792
|
||||
101 5.1151022904
|
||||
102 5.6915486990
|
||||
103 5.8704432515
|
||||
104 5.8704432980
|
||||
105 6.0724016624
|
||||
106 6.2486670465
|
||||
107 6.2486670511
|
||||
108 6.4688192845
|
||||
109 7.2227194164
|
||||
110 11.9527106440
|
||||
111 11.9527106669
|
||||
112 14.3970799374
|
||||
113 14.3970801460
|
||||
114 25.3261135165
|
||||
1 -11.2379098983
|
||||
2 -11.2373497027
|
||||
3 -11.2373496811
|
||||
4 -11.2361424289
|
||||
5 -11.2361424073
|
||||
6 -11.2355548407
|
||||
7 -1.1494996859
|
||||
8 -1.0137847021
|
||||
9 -1.0137846148
|
||||
10 -0.8223064372
|
||||
11 -0.8223064157
|
||||
12 -0.7069566985
|
||||
13 -0.6416989180
|
||||
14 -0.6158085349
|
||||
15 -0.5852684847
|
||||
16 -0.5852683926
|
||||
17 -0.4997750520
|
||||
18 -0.4911424881
|
||||
19 -0.4911424429
|
||||
20 -0.3338439301
|
||||
21 -0.3338436038
|
||||
22 0.1379132400
|
||||
23 0.1379134541
|
||||
24 0.1829848446
|
||||
25 0.2202640433
|
||||
26 0.2202640855
|
||||
27 0.2561040769
|
||||
28 0.2561040857
|
||||
29 0.2732602420
|
||||
30 0.3519954709
|
||||
31 0.4383078868
|
||||
32 0.4383079154
|
||||
33 0.4707683530
|
||||
34 0.4707683572
|
||||
35 0.5847657643
|
||||
36 0.5901850089
|
||||
37 0.6762553886
|
||||
38 0.6801811354
|
||||
39 0.7128895081
|
||||
40 0.7315803194
|
||||
41 0.7315803302
|
||||
42 0.7415985442
|
||||
43 0.7415985511
|
||||
44 0.7448380974
|
||||
45 0.7452000771
|
||||
46 0.7452001611
|
||||
47 0.8231943527
|
||||
48 0.8231943824
|
||||
49 0.8536231547
|
||||
50 0.8536231974
|
||||
51 0.8902954412
|
||||
52 0.8902954960
|
||||
53 0.9110483652
|
||||
54 0.9901291185
|
||||
55 0.9984369850
|
||||
56 1.0484687533
|
||||
57 1.1071751729
|
||||
58 1.1071752011
|
||||
59 1.1279939501
|
||||
60 1.1528401060
|
||||
61 1.2043615894
|
||||
62 1.2043616778
|
||||
63 1.2460389758
|
||||
64 1.2460390604
|
||||
65 1.2470982821
|
||||
66 1.2470983482
|
||||
67 1.3156355765
|
||||
68 1.3210417124
|
||||
69 1.3210417344
|
||||
70 1.4722192930
|
||||
71 1.5170676673
|
||||
72 1.5170676735
|
||||
73 1.7199385742
|
||||
74 1.7450739662
|
||||
75 1.7450739800
|
||||
76 1.7690395422
|
||||
77 1.8154838075
|
||||
78 1.8732575832
|
||||
79 1.8732576267
|
||||
80 1.9015753397
|
||||
81 1.9015754058
|
||||
82 1.9016451293
|
||||
83 1.9542326587
|
||||
84 1.9542327214
|
||||
85 1.9655627282
|
||||
86 1.9655627524
|
||||
87 1.9656459606
|
||||
88 2.0940985744
|
||||
89 2.0940986347
|
||||
90 2.1291123953
|
||||
91 2.1504136525
|
||||
92 2.1504136700
|
||||
93 2.1691224572
|
||||
94 2.1716119726
|
||||
95 2.1716119793
|
||||
96 2.2706942171
|
||||
97 2.2706943096
|
||||
98 2.2889851261
|
||||
99 2.2889852007
|
||||
100 2.3355834044
|
||||
101 2.5032347418
|
||||
102 2.5688361864
|
||||
103 2.7159959115
|
||||
104 2.7699366956
|
||||
105 2.7699367310
|
||||
106 2.7993652573
|
||||
107 2.7993653152
|
||||
108 2.9761622456
|
||||
109 2.9761622476
|
||||
110 3.0083510488
|
||||
111 3.1448316569
|
||||
112 3.2885499208
|
||||
113 3.2885499532
|
||||
114 4.0471872280
|
||||
======== ================
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 0.233246 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 15.494133 s ] [ CPU TIME: 994.280075 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.221790 GB ] [ VIRT MEM : 5.671619 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 9.177173 s ] [ CPU TIME: 576.015551 s ] <<<<< ..
|
||||
|
||||
* SCF energy -216.8070221366238
|
||||
* SCF energy -230.7222449860287
|
||||
|
||||
.. >>>>> [ RES MEM : 0.233334 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 15.615531 s ] [ CPU TIME: 1002.104069 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.222015 GB ] [ VIRT MEM : 5.671764 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 9.784105 s ] [ CPU TIME: 592.426068 s ] <<<<< ..
|
||||
|
||||
Wall time: 0:00:17
|
||||
Wall time: 0:00:13
|
||||
|
||||
|
||||
@ -1,14 +1,14 @@
|
||||
12
|
||||
|
||||
C 0.00000000 1.39250319 0.00000000
|
||||
C -1.20594314 0.69625160 0.00000000
|
||||
C -1.20594314 -0.69625160 0.00000000
|
||||
C 0.00000000 -1.39250319 0.00000000
|
||||
C 1.20594314 -0.69625160 0.00000000
|
||||
C 1.20594314 0.69625160 0.00000000
|
||||
H -2.14171677 1.23652075 0.00000000
|
||||
H -2.14171677 -1.23652075 0.00000000
|
||||
H 0.00000000 -2.47304151 0.00000000
|
||||
H 2.14171677 -1.23652075 0.00000000
|
||||
H 2.14171677 1.23652075 0.00000000
|
||||
H 0.00000000 2.47304151 0.00000000
|
||||
C 0.00000000 2.63144965 0.00000000
|
||||
C -2.27890225 1.31572483 0.00000000
|
||||
C -2.27890225 -1.31572483 0.00000000
|
||||
C 0.00000000 -2.63144965 0.00000000
|
||||
C 2.27890225 -1.31572483 0.00000000
|
||||
C 2.27890225 1.31572483 0.00000000
|
||||
H -4.04725813 2.33668557 0.00000000
|
||||
H -4.04725813 -2.33668557 0.00000000
|
||||
H -0.00000000 -4.67337115 0.00000000
|
||||
H 4.04725813 -2.33668557 0.00000000
|
||||
H 4.04725813 2.33668557 0.00000000
|
||||
H 0.00000000 4.67337115 0.00000000
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
2656
benzene/cc-pvdz/slurm-490111.out
Normal file
2656
benzene/cc-pvdz/slurm-490111.out
Normal file
File diff suppressed because it is too large
Load Diff
5
benzene/cc-pvtz/benzene.fc.out
Normal file
5
benzene/cc-pvtz/benzene.fc.out
Normal file
@ -0,0 +1,5 @@
|
||||
Core : (1, 2, 3, 4, 5, 6)
|
||||
Inactive
|
||||
Active : (7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264)
|
||||
Virtual
|
||||
Deleted
|
||||
3315
benzene/cc-pvtz/benzene.fci.out
Normal file
3315
benzene/cc-pvtz/benzene.fci.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,4 +1,4 @@
|
||||
Date: 26/10/2020 21:56:03
|
||||
Date: 03/11/2020 15:21:54
|
||||
===============
|
||||
Quantum Package
|
||||
===============
|
||||
@ -9,75 +9,75 @@ Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
|
||||
EZFIO Dir : benzene
|
||||
|
||||
|
||||
Task server running : tcp://172.28.1.41:41279
|
||||
Task server running : tcp://172.28.0.231:41279
|
||||
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.001232 s ] [ CPU TIME: 0.056014 s ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.001222 s ] [ CPU TIME: 0.053478 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.020348 s ] [ CPU TIME: 0.057020 s ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.028502 s ] [ CPU TIME: 0.054464 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.023114 s ] [ CPU TIME: 0.057865 s ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.043436 s ] [ CPU TIME: 0.055204 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.026793 s ] [ CPU TIME: 0.058756 s ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.063537 s ] [ CPU TIME: 0.056036 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.027416 s ] [ CPU TIME: 0.059198 s ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.064147 s ] [ CPU TIME: 0.056484 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.148965 s ] [ CPU TIME: 1.486439 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.153883 s ] [ CPU TIME: 1.555666 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.156462 s ] [ CPU TIME: 1.842340 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.160924 s ] [ CPU TIME: 1.868184 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.163534 s ] [ CPU TIME: 2.226218 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.167432 s ] [ CPU TIME: 2.193672 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.168165 s ] [ CPU TIME: 2.522617 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.171262 s ] [ CPU TIME: 2.425865 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.173999 s ] [ CPU TIME: 2.915185 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.176158 s ] [ CPU TIME: 2.755127 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.181869 s ] [ CPU TIME: 3.465447 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.188815 s ] [ CPU TIME: 3.651759 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.184716 s ] [ CPU TIME: 3.664776 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.191829 s ] [ CPU TIME: 3.865807 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.187771 s ] [ CPU TIME: 3.878472 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.195268 s ] [ CPU TIME: 4.109994 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.190724 s ] [ CPU TIME: 4.085193 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.198043 s ] [ CPU TIME: 4.304521 s ] <<<<< ..
|
||||
|
||||
|
||||
Nuclear Coordinates (Angstroms)
|
||||
@ -86,171 +86,154 @@ Nuclear Coordinates (Angstroms)
|
||||
================ ============ ============ ============ ============
|
||||
Atom Charge X Y Z
|
||||
================ ============ ============ ============ ============
|
||||
C 6.000000 0.000000 0.736881 0.000000
|
||||
C 6.000000 -0.638158 0.368441 0.000000
|
||||
C 6.000000 -0.638158 -0.368441 0.000000
|
||||
C 6.000000 0.000000 -0.736881 0.000000
|
||||
C 6.000000 0.638158 -0.368441 0.000000
|
||||
C 6.000000 0.638158 0.368441 0.000000
|
||||
H 1.000000 -1.133348 0.654339 0.000000
|
||||
H 1.000000 -1.133348 -0.654339 0.000000
|
||||
H 1.000000 0.000000 -1.308677 0.000000
|
||||
H 1.000000 1.133348 -0.654339 0.000000
|
||||
H 1.000000 1.133348 0.654339 0.000000
|
||||
H 1.000000 0.000000 1.308677 0.000000
|
||||
C 6.000000 0.000000 1.392503 0.000000
|
||||
C 6.000000 -1.205943 0.696252 0.000000
|
||||
C 6.000000 -1.205943 -0.696252 0.000000
|
||||
C 6.000000 0.000000 -1.392503 0.000000
|
||||
C 6.000000 1.205943 -0.696252 0.000000
|
||||
C 6.000000 1.205943 0.696252 0.000000
|
||||
H 1.000000 -2.141717 1.236521 0.000000
|
||||
H 1.000000 -2.141717 -1.236521 0.000000
|
||||
H 1.000000 0.000000 -2.473042 0.000000
|
||||
H 1.000000 2.141717 -1.236521 0.000000
|
||||
H 1.000000 2.141717 1.236521 0.000000
|
||||
H 1.000000 0.000000 2.473042 0.000000
|
||||
================ ============ ============ ============ ============
|
||||
|
||||
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.203710 s ] [ CPU TIME: 5.017125 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.210012 s ] [ CPU TIME: 5.159909 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.021164 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.234911 s ] [ CPU TIME: 7.248191 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.021179 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.239470 s ] [ CPU TIME: 7.267663 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.022667 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.237635 s ] [ CPU TIME: 7.442749 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.022682 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.241728 s ] [ CPU TIME: 7.428787 s ] <<<<< ..
|
||||
|
||||
* mo_num 264
|
||||
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.360549 s ] [ CPU TIME: 16.136818 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.391458 s ] [ CPU TIME: 18.020271 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.361342 s ] [ CPU TIME: 16.192944 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.392267 s ] [ CPU TIME: 18.077686 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.362126 s ] [ CPU TIME: 16.248123 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.393085 s ] [ CPU TIME: 18.135586 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.378755 s ] [ CPU TIME: 17.408285 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.434909 s ] [ CPU TIME: 21.097590 s ] <<<<< ..
|
||||
|
||||
AO map initialized : 1019283825
|
||||
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.397491 s ] [ CPU TIME: 18.716187 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.451549 s ] [ CPU TIME: 21.880449 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.398488 s ] [ CPU TIME: 18.785943 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 0.452423 s ] [ CPU TIME: 21.942335 s ] <<<<< ..
|
||||
|
||||
Providing the AO integrals
|
||||
Sorting the map
|
||||
AO integrals provided:
|
||||
Size of AO map : 6155.62860298157 MB
|
||||
Number of AO integrals : 516392532
|
||||
cpu time : 8753.35238400000 s
|
||||
wall time : 130.420612096786 s ( x 67.1163265013972 )
|
||||
Size of AO map : 5633.37448883057 MB
|
||||
Number of AO integrals : 478282218
|
||||
cpu time : 7578.43018200000 s
|
||||
wall time : 114.611888885498 s ( x 66.1225485042931 )
|
||||
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 5.422318 GB ] [ VIRT MEM : 11.677208 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 132.838461 s ] [ CPU TIME: 8916.998046 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.051048 GB ] [ VIRT MEM : 11.140545 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 116.964030 s ] [ CPU TIME: 7736.640958 s ] <<<<< ..
|
||||
|
||||
Read mo_occ
|
||||
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 132.857174 s ] [ CPU TIME: 8918.339609 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 116.984115 s ] [ CPU TIME: 7738.081753 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 132.857693 s ] [ CPU TIME: 8918.377234 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 116.984609 s ] [ CPU TIME: 7738.117724 s ] <<<<< ..
|
||||
|
||||
* mo_label no_label
|
||||
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 133.485287 s ] [ CPU TIME: 8949.740552 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 117.592162 s ] [ CPU TIME: 7768.436540 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 133.485654 s ] [ CPU TIME: 8949.767654 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 117.592522 s ] [ CPU TIME: 7768.463044 s ] <<<<< ..
|
||||
|
||||
* Nuclear repulsion energy 385.2770194060182
|
||||
* Nuclear repulsion energy 203.8798189745396
|
||||
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 5.439949 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 135.537662 s ] [ CPU TIME: 9097.137614 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.066101 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 119.499895 s ] [ CPU TIME: 7905.445325 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 5.440163 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 135.546399 s ] [ CPU TIME: 9097.764972 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.067211 GB ] [ VIRT MEM : 11.161465 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 119.509589 s ] [ CPU TIME: 7906.141574 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 135.553152 s ] [ CPU TIME: 9098.249775 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 119.516871 s ] [ CPU TIME: 7906.664166 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 135.553957 s ] [ CPU TIME: 9098.307433 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 119.517689 s ] [ CPU TIME: 7906.722337 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 135.554754 s ] [ CPU TIME: 9098.364000 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 119.518502 s ] [ CPU TIME: 7906.781098 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.720520 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 135.555162 s ] [ CPU TIME: 9098.393786 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.184914 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 119.518914 s ] [ CPU TIME: 7906.810404 s ] <<<<< ..
|
||||
|
||||
Energy of the guess = -135.486896379862
|
||||
Energy of the guess = -207.129124433699
|
||||
==== ================ ================ ================ ================
|
||||
N Energy Energy diff DIIS error Level shift
|
||||
==== ================ ================ ================ ================
|
||||
1 -201.3656437466 -65.8787473667 2.0191165594 0.0000000000 1
|
||||
2 -210.7735740142 -9.4079302676 2.1117475229 0.5000000000 0
|
||||
3 -216.8879894253 -6.1144154111 0.3336950498 0.2500000000 1
|
||||
4 -217.2344841672 -0.3464947419 0.1336559630 0.1250000000 0
|
||||
5 -217.2896592658 -0.0551750986 0.0638718536 0.0625000000 1
|
||||
6 -217.3006920855 -0.0110328197 0.0351021211 0.0312500000 0
|
||||
7 -217.3035598382 -0.0028677528 0.0233673275 0.0156250000 1
|
||||
8 -217.3045653733 -0.0010055351 0.0151925076 0.0078125000 0
|
||||
9 -217.3049801578 -0.0004147845 0.0105695101 0.0039062500 1
|
||||
10 -217.3051713412 -0.0001911834 0.0072567899 0.0019531250 0
|
||||
11 -217.3052615703 -0.0000902290 0.0050912083 0.0009765625 1
|
||||
12 -217.3053055253 -0.0000439550 0.0035533942 0.0004882812 0
|
||||
13 -217.3053269403 -0.0000214150 0.0024957745 0.0002441406 1
|
||||
14 -217.3053374874 -0.0000105471 0.0017499893 0.0001220703 0
|
||||
15 -217.3053426698 -0.0000051825 0.0012292137 0.0000610352 1
|
||||
16 -217.3053472670 -0.0000045972 0.0003657595 0.0000305176 2
|
||||
17 -217.3053255834 0.0000216837 0.0027061537 0.0000610352 0
|
||||
18 -217.3053368181 -0.0000112348 0.0018068826 0.0000305176 1
|
||||
19 -217.3053423369 -0.0000055188 0.0012684583 0.0000152588 0
|
||||
20 -217.3053450623 -0.0000027254 0.0008912527 0.0000076294 1
|
||||
21 -217.3053464054 -0.0000013431 0.0006258960 0.0000038147 0
|
||||
22 -217.3053470684 -0.0000006630 0.0004396385 0.0000019073 1
|
||||
23 -217.3053473953 -0.0000003269 0.0003087817 0.0000009537 0
|
||||
24 -217.3053475566 -0.0000001613 0.0002168830 0.0000004768 1
|
||||
25 -217.3053476362 -0.0000000796 0.0001523324 0.0000002384 0
|
||||
26 -217.3053476755 -0.0000000393 0.0001069949 0.0000001192 1
|
||||
27 -217.3053476948 -0.0000000194 0.0000751505 0.0000000596 0
|
||||
28 -217.3053477044 -0.0000000096 0.0000527840 0.0000000298 1
|
||||
29 -217.3053477091 -0.0000000047 0.0000370742 0.0000000149 0
|
||||
30 -217.3053477114 -0.0000000023 0.0000260401 0.0000000075 1
|
||||
31 -217.3053477135 -0.0000000021 0.0000077503 0.0000000037 2
|
||||
32 -217.3053477136 -0.0000000001 0.0000054436 0.0000000019 0
|
||||
33 -217.3053477136 -0.0000000001 0.0000038235 0.0000000009 1
|
||||
1 -229.7945713789 -22.6654469452 0.3952305151 0.0000000000 1
|
||||
2 -230.5862277047 -0.7916563258 0.2361342087 0.0000000000 2
|
||||
3 -230.7715284233 -0.1853007186 0.0389809207 0.0000000000 3
|
||||
4 -230.7793288423 -0.0078004190 0.0086808963 0.0000000000 4
|
||||
5 -230.7796953547 -0.0003665124 0.0010829777 0.0000000000 5
|
||||
6 -230.7797019874 -0.0000066326 0.0004523693 0.0000000000 6
|
||||
7 -230.7797023470 -0.0000003596 0.0003456573 0.0000000000 7
|
||||
8 -230.7797024269 -0.0000000799 0.0003205321 0.0000000000 8
|
||||
9 -230.7797027853 -0.0000003585 0.0003414669 0.5000000000 0
|
||||
10 -230.7797028671 -0.0000000817 0.0000801771 0.2500000000 1
|
||||
11 -230.7797029111 -0.0000000440 0.0000539393 0.1250000000 0
|
||||
12 -230.7797029298 -0.0000000187 0.0000295029 0.0625000000 1
|
||||
13 -230.7797029356 -0.0000000059 0.0000143004 0.0312500000 0
|
||||
14 -230.7797029371 -0.0000000015 0.0000072976 0.0156250000 1
|
||||
15 -230.7797029374 -0.0000000003 0.0000036169 0.0078125000 0
|
||||
16 -230.7797029375 -0.0000000001 0.0000017613 0.0039062500 1
|
||||
==== ================ ================ ================ ================
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 5.451611 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 247.601925 s ] [ CPU TIME: 16705.851679 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.086002 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 175.469305 s ] [ CPU TIME: 10864.537109 s ] <<<<< ..
|
||||
|
||||
MOs are now **Canonical**
|
||||
|
||||
@ -258,280 +241,280 @@ Eigenvalues
|
||||
-----------
|
||||
|
||||
======== ================
|
||||
1 -11.3053198787
|
||||
2 -11.2339149902
|
||||
3 -11.2339149836
|
||||
4 -11.0907136544
|
||||
5 -11.0907136523
|
||||
6 -11.0187112723
|
||||
7 -1.8180758615
|
||||
8 -1.2586120632
|
||||
9 -1.1833552884
|
||||
10 -1.1833552876
|
||||
11 -1.1489364865
|
||||
12 -0.9876494664
|
||||
13 -0.9876494626
|
||||
14 -0.9065905699
|
||||
15 -0.5647909124
|
||||
16 -0.5647909072
|
||||
17 -0.5638476740
|
||||
18 -0.5638476661
|
||||
19 -0.4963339905
|
||||
20 -0.2972903656
|
||||
21 -0.2972903546
|
||||
22 0.1331956910
|
||||
23 0.1485391023
|
||||
24 0.1485391025
|
||||
25 0.2037722460
|
||||
26 0.2037722463
|
||||
27 0.2481380928
|
||||
28 0.2775924992
|
||||
29 0.2997177977
|
||||
30 0.3592156870
|
||||
31 0.3592156870
|
||||
32 0.3610618736
|
||||
33 0.3610618746
|
||||
34 0.4182240674
|
||||
35 0.4707871592
|
||||
36 0.4707871611
|
||||
37 0.5003527059
|
||||
38 0.5003527100
|
||||
39 0.5331316803
|
||||
40 0.5389754161
|
||||
41 0.5389754163
|
||||
42 0.5925344431
|
||||
43 0.6108495545
|
||||
44 0.6262593959
|
||||
45 0.6262593965
|
||||
46 0.6475109663
|
||||
47 0.6475109697
|
||||
48 0.7080618479
|
||||
49 0.7080618517
|
||||
50 0.7430661810
|
||||
51 0.7430661937
|
||||
52 0.7894614141
|
||||
53 0.8065782111
|
||||
54 0.8540228235
|
||||
55 0.9719066095
|
||||
56 1.0694812295
|
||||
57 1.0971492449
|
||||
58 1.0971492456
|
||||
59 1.1093996732
|
||||
60 1.1764253269
|
||||
61 1.1764253318
|
||||
62 1.1966883823
|
||||
63 1.1966883841
|
||||
64 1.2165565288
|
||||
65 1.2452761092
|
||||
66 1.2542690550
|
||||
67 1.3645513191
|
||||
68 1.3645513196
|
||||
69 1.3851496835
|
||||
70 1.3851496886
|
||||
71 1.4108681007
|
||||
72 1.4108681030
|
||||
73 1.4267346586
|
||||
74 1.4267346608
|
||||
75 1.4296834898
|
||||
76 1.4296834919
|
||||
77 1.5206803475
|
||||
78 1.5206803483
|
||||
79 1.5630218978
|
||||
80 1.5676256027
|
||||
81 1.5676256090
|
||||
82 1.5940350878
|
||||
83 1.5940350891
|
||||
84 1.6648783935
|
||||
85 1.7029434314
|
||||
86 1.8191190256
|
||||
87 1.8191190330
|
||||
88 1.8371286130
|
||||
89 1.8457833415
|
||||
90 1.8977446759
|
||||
91 1.8977446775
|
||||
92 1.9301777892
|
||||
93 1.9797069326
|
||||
94 1.9810126034
|
||||
95 2.1285209108
|
||||
96 2.1285209118
|
||||
97 2.1397862543
|
||||
98 2.1640109814
|
||||
99 2.1640109833
|
||||
100 2.1782768330
|
||||
101 2.1782768362
|
||||
102 2.2595718208
|
||||
103 2.2778259151
|
||||
104 2.3303496294
|
||||
105 2.3303496328
|
||||
106 2.3340559938
|
||||
107 2.3867230739
|
||||
108 2.4343719967
|
||||
109 2.4343720071
|
||||
110 2.4851882059
|
||||
111 2.5030853689
|
||||
112 2.5030853726
|
||||
113 2.5393319913
|
||||
114 2.6107882149
|
||||
115 2.6107882156
|
||||
116 2.6249760556
|
||||
117 2.7066748905
|
||||
118 2.7066748923
|
||||
119 2.7610520954
|
||||
120 2.8672902688
|
||||
121 2.9162989338
|
||||
122 2.9162989404
|
||||
123 2.9334365463
|
||||
124 2.9334365493
|
||||
125 2.9870929483
|
||||
126 3.0888490928
|
||||
127 3.0888490930
|
||||
128 3.1098817129
|
||||
129 3.1098817156
|
||||
130 3.1370103136
|
||||
131 3.1370103140
|
||||
132 3.1664827362
|
||||
133 3.1664827379
|
||||
134 3.2106568138
|
||||
135 3.2154737788
|
||||
136 3.4290405593
|
||||
137 3.6491397159
|
||||
138 3.6491397171
|
||||
139 3.6560561270
|
||||
140 3.6570744115
|
||||
141 3.6600377317
|
||||
142 3.6600377396
|
||||
143 3.6838330790
|
||||
144 3.6838330810
|
||||
145 3.6863937190
|
||||
146 3.6863937266
|
||||
147 3.8089144618
|
||||
148 3.8761701507
|
||||
149 4.0495966274
|
||||
150 4.0495966318
|
||||
151 4.1049246696
|
||||
152 4.1142437822
|
||||
153 4.1142437852
|
||||
154 4.1359905412
|
||||
155 4.2107838331
|
||||
156 4.2107838370
|
||||
157 4.2340341178
|
||||
158 4.3097992602
|
||||
159 4.3097992635
|
||||
160 4.3315467236
|
||||
161 4.3315467295
|
||||
162 4.6043944280
|
||||
163 4.6044758558
|
||||
164 4.6044758565
|
||||
165 4.7295394999
|
||||
166 4.7295395029
|
||||
167 4.7304687290
|
||||
168 4.9200494897
|
||||
169 5.0037563245
|
||||
170 5.0172876136
|
||||
171 5.0172876274
|
||||
172 5.0783275583
|
||||
173 5.2942913127
|
||||
174 5.2942913162
|
||||
175 5.2966369038
|
||||
176 5.2966369049
|
||||
177 5.2990824120
|
||||
178 5.2990824167
|
||||
179 5.3012914715
|
||||
180 5.3485710510
|
||||
181 5.3751462132
|
||||
182 5.3751462138
|
||||
183 5.4621575119
|
||||
184 5.5271781874
|
||||
185 5.6281054656
|
||||
186 5.6281054679
|
||||
187 5.6729442894
|
||||
188 5.7384297098
|
||||
189 5.7394992313
|
||||
190 5.7396508586
|
||||
191 5.7396508640
|
||||
192 5.7976355437
|
||||
193 5.7976355487
|
||||
194 5.9219440463
|
||||
195 5.9219440613
|
||||
196 5.9629219841
|
||||
197 5.9629219865
|
||||
198 5.9805257977
|
||||
199 6.0432400266
|
||||
200 6.0432400350
|
||||
201 6.0783372622
|
||||
202 6.2675703741
|
||||
203 6.2675703764
|
||||
204 6.3452628102
|
||||
205 6.3452628107
|
||||
206 6.3826045772
|
||||
207 6.4878260781
|
||||
208 6.5621024855
|
||||
209 6.6766369833
|
||||
210 6.6766369836
|
||||
211 6.7378763455
|
||||
212 6.7389831799
|
||||
213 6.7389831807
|
||||
214 6.8932732178
|
||||
215 6.8932732628
|
||||
216 7.0046331300
|
||||
217 7.0874026580
|
||||
218 7.0874026593
|
||||
219 7.1144225908
|
||||
220 7.1144226018
|
||||
221 7.3365981076
|
||||
222 7.3365981282
|
||||
223 7.4694962441
|
||||
224 7.4694962451
|
||||
225 7.5318260201
|
||||
226 7.5591228066
|
||||
227 7.6483415991
|
||||
228 7.6483416010
|
||||
229 7.7435688928
|
||||
230 7.8505248193
|
||||
231 7.9483021089
|
||||
232 7.9483021187
|
||||
233 8.1418644097
|
||||
234 8.4037355295
|
||||
235 8.4735121088
|
||||
236 8.4735121439
|
||||
237 8.5001558668
|
||||
238 8.5001558743
|
||||
239 8.8022123767
|
||||
240 9.2917033921
|
||||
241 9.4178970944
|
||||
242 9.6877271877
|
||||
243 9.6877272185
|
||||
244 10.6085861874
|
||||
245 10.6493449844
|
||||
246 10.6493450175
|
||||
247 10.7960672553
|
||||
248 10.7960672990
|
||||
249 11.2498865765
|
||||
250 11.5168351385
|
||||
251 12.0409173372
|
||||
252 12.0409173775
|
||||
253 12.2813525253
|
||||
254 12.2813525411
|
||||
255 12.7777989582
|
||||
256 13.2824316998
|
||||
257 13.2824317023
|
||||
258 15.9462505622
|
||||
259 23.0513223976
|
||||
260 27.2134501832
|
||||
261 27.2134502652
|
||||
262 29.9493135496
|
||||
263 29.9493135994
|
||||
264 32.1193355658
|
||||
1 -11.2334498544
|
||||
2 -11.2328717237
|
||||
3 -11.2328716476
|
||||
4 -11.2316222580
|
||||
5 -11.2316221820
|
||||
6 -11.2310108745
|
||||
7 -1.1489717318
|
||||
8 -1.0132543397
|
||||
9 -1.0132541877
|
||||
10 -0.8226525965
|
||||
11 -0.8226525862
|
||||
12 -0.7084953356
|
||||
13 -0.6426704965
|
||||
14 -0.6175802952
|
||||
15 -0.5865782796
|
||||
16 -0.5865780733
|
||||
17 -0.5012976681
|
||||
18 -0.4932256763
|
||||
19 -0.4932256368
|
||||
20 -0.3354346150
|
||||
21 -0.3354340963
|
||||
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|
||||
23 0.1289419152
|
||||
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|
||||
25 0.1700034803
|
||||
26 0.1700035618
|
||||
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|
||||
28 0.2016833412
|
||||
29 0.2221599636
|
||||
30 0.3313595974
|
||||
31 0.3602680286
|
||||
32 0.3602680377
|
||||
33 0.3942651234
|
||||
34 0.4176125467
|
||||
35 0.4199327523
|
||||
36 0.4199327931
|
||||
37 0.4313846989
|
||||
38 0.4744721982
|
||||
39 0.4744722460
|
||||
40 0.5092924564
|
||||
41 0.5217644194
|
||||
42 0.5217645066
|
||||
43 0.5544563294
|
||||
44 0.5736791918
|
||||
45 0.5736792158
|
||||
46 0.5903612422
|
||||
47 0.5903613032
|
||||
48 0.5955134776
|
||||
49 0.5955135975
|
||||
50 0.6247103240
|
||||
51 0.6421874660
|
||||
52 0.6421875852
|
||||
53 0.6428530595
|
||||
54 0.6435673620
|
||||
55 0.6685024663
|
||||
56 0.7030271013
|
||||
57 0.7274459712
|
||||
58 0.7274460428
|
||||
59 0.7501939305
|
||||
60 0.7501939914
|
||||
61 0.8444457781
|
||||
62 0.8607738988
|
||||
63 0.8607740448
|
||||
64 0.9070050280
|
||||
65 0.9070051060
|
||||
66 0.9539363106
|
||||
67 0.9591842289
|
||||
68 0.9591842572
|
||||
69 1.0017787399
|
||||
70 1.0097684455
|
||||
71 1.0320378473
|
||||
72 1.0320378691
|
||||
73 1.0840972809
|
||||
74 1.1232143899
|
||||
75 1.1322782006
|
||||
76 1.2140960237
|
||||
77 1.2196008848
|
||||
78 1.2196009256
|
||||
79 1.2296034317
|
||||
80 1.2296035225
|
||||
81 1.2956578023
|
||||
82 1.2956579246
|
||||
83 1.3137102405
|
||||
84 1.3137102804
|
||||
85 1.3143581402
|
||||
86 1.3799845613
|
||||
87 1.3799846363
|
||||
88 1.4827832010
|
||||
89 1.4945095895
|
||||
90 1.5108958785
|
||||
91 1.5108959298
|
||||
92 1.5114058027
|
||||
93 1.5114058410
|
||||
94 1.5134965029
|
||||
95 1.5134966004
|
||||
96 1.5937466314
|
||||
97 1.5937467521
|
||||
98 1.6068781873
|
||||
99 1.6068781908
|
||||
100 1.6189109785
|
||||
101 1.6189111300
|
||||
102 1.6237025544
|
||||
103 1.7325520332
|
||||
104 1.7325521917
|
||||
105 1.7419734108
|
||||
106 1.7689422430
|
||||
107 1.8120237423
|
||||
108 1.8926505944
|
||||
109 2.0907255206
|
||||
110 2.1879398515
|
||||
111 2.1879398793
|
||||
112 2.2251340474
|
||||
113 2.2956933509
|
||||
114 2.2956934105
|
||||
115 2.3340617397
|
||||
116 2.3558637764
|
||||
117 2.4444034358
|
||||
118 2.4444035815
|
||||
119 2.4661073357
|
||||
120 2.4769257867
|
||||
121 2.4769258341
|
||||
122 2.5395334568
|
||||
123 2.5395335832
|
||||
124 2.6056303343
|
||||
125 2.6633194619
|
||||
126 2.7422779476
|
||||
127 2.7422780261
|
||||
128 2.7751156750
|
||||
129 2.7751158686
|
||||
130 2.7988456802
|
||||
131 2.8471635063
|
||||
132 2.9103193346
|
||||
133 2.9103193685
|
||||
134 2.9354154675
|
||||
135 2.9518408312
|
||||
136 2.9518408921
|
||||
137 2.9912482658
|
||||
138 3.0074054897
|
||||
139 3.0074056003
|
||||
140 3.0301715271
|
||||
141 3.0301716075
|
||||
142 3.0642160503
|
||||
143 3.0642162688
|
||||
144 3.0836918469
|
||||
145 3.1079229093
|
||||
146 3.1649185503
|
||||
147 3.1649186261
|
||||
148 3.2285966169
|
||||
149 3.2286826677
|
||||
150 3.2286827699
|
||||
151 3.3015165609
|
||||
152 3.3015166411
|
||||
153 3.3240643171
|
||||
154 3.3240643676
|
||||
155 3.3434286115
|
||||
156 3.3794342193
|
||||
157 3.3794343469
|
||||
158 3.3856556402
|
||||
159 3.3856557303
|
||||
160 3.3894361836
|
||||
161 3.4112437364
|
||||
162 3.4112437549
|
||||
163 3.4299393422
|
||||
164 3.4427976790
|
||||
165 3.4427977241
|
||||
166 3.4542239401
|
||||
167 3.4578244657
|
||||
168 3.5056771885
|
||||
169 3.6139545291
|
||||
170 3.6139546134
|
||||
171 3.6186614844
|
||||
172 3.6630029652
|
||||
173 3.6699414488
|
||||
174 3.6699416074
|
||||
175 3.6913787020
|
||||
176 3.6913788058
|
||||
177 3.7126297081
|
||||
178 3.7126297825
|
||||
179 3.7147026253
|
||||
180 3.7147026872
|
||||
181 3.7773839755
|
||||
182 3.9102346534
|
||||
183 3.9102346827
|
||||
184 3.9191659591
|
||||
185 3.9258784531
|
||||
186 4.0614158706
|
||||
187 4.0662108724
|
||||
188 4.1052190587
|
||||
189 4.1052191276
|
||||
190 4.1119916656
|
||||
191 4.1119916737
|
||||
192 4.1182068739
|
||||
193 4.1295521711
|
||||
194 4.1393003139
|
||||
195 4.1393004089
|
||||
196 4.1399502799
|
||||
197 4.1741867854
|
||||
198 4.1741867886
|
||||
199 4.1842037684
|
||||
200 4.2103275028
|
||||
201 4.2103276318
|
||||
202 4.3327411212
|
||||
203 4.3327411574
|
||||
204 4.3790350941
|
||||
205 4.4210380059
|
||||
206 4.4314295955
|
||||
207 4.4314297022
|
||||
208 4.4683880326
|
||||
209 4.4683881581
|
||||
210 4.4929690085
|
||||
211 4.5010342271
|
||||
212 4.5148195363
|
||||
213 4.5421004769
|
||||
214 4.5421004915
|
||||
215 4.5786738344
|
||||
216 4.6696021840
|
||||
217 4.6696022868
|
||||
218 4.6776986730
|
||||
219 4.6776987759
|
||||
220 4.6813939496
|
||||
221 4.6813939557
|
||||
222 4.6876557571
|
||||
223 4.6876558212
|
||||
224 4.8898347928
|
||||
225 4.9028885193
|
||||
226 4.9028885726
|
||||
227 5.0012873930
|
||||
228 5.0682853333
|
||||
229 5.0692219120
|
||||
230 5.0692219131
|
||||
231 5.1142309056
|
||||
232 5.1142309392
|
||||
233 5.1269318979
|
||||
234 5.1269320688
|
||||
235 5.1801755895
|
||||
236 5.2731650460
|
||||
237 5.3284716287
|
||||
238 5.3790353429
|
||||
239 5.3834976277
|
||||
240 5.3834978275
|
||||
241 5.3882831872
|
||||
242 5.4281986479
|
||||
243 5.4281987004
|
||||
244 5.5410379789
|
||||
245 5.5410380638
|
||||
246 5.7460833144
|
||||
247 5.7460833438
|
||||
248 5.8263885795
|
||||
249 6.0814802634
|
||||
250 6.0814802688
|
||||
251 6.1055731090
|
||||
252 6.2798025629
|
||||
253 6.2798026402
|
||||
254 6.3781513005
|
||||
255 6.5298509102
|
||||
256 6.5298509340
|
||||
257 6.8710328340
|
||||
258 7.3493880341
|
||||
259 9.4661543343
|
||||
260 13.1055579714
|
||||
261 13.1055581011
|
||||
262 13.6327598910
|
||||
263 13.6327599828
|
||||
264 16.2678475625
|
||||
======== ================
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 5.452217 GB ] [ VIRT MEM : 11.725304 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 247.630551 s ] [ CPU TIME: 16707.879425 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.086624 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 175.493027 s ] [ CPU TIME: 10866.241130 s ] <<<<< ..
|
||||
|
||||
* SCF energy -217.3053477136402
|
||||
* SCF energy -230.7797029374861
|
||||
|
||||
.. >>>>> [ RES MEM : 5.451694 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 248.178698 s ] [ CPU TIME: 16735.960522 s ] <<<<< ..
|
||||
.. >>>>> [ RES MEM : 5.086632 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 175.986903 s ] [ CPU TIME: 10894.762006 s ] <<<<< ..
|
||||
|
||||
Wall time: 0:04:11
|
||||
Wall time: 0:03:02
|
||||
|
||||
|
||||
@ -1,14 +1,14 @@
|
||||
12
|
||||
|
||||
C 0.00000000 1.39250319 0.00000000
|
||||
C -1.20594314 0.69625160 0.00000000
|
||||
C -1.20594314 -0.69625160 0.00000000
|
||||
C 0.00000000 -1.39250319 0.00000000
|
||||
C 1.20594314 -0.69625160 0.00000000
|
||||
C 1.20594314 0.69625160 0.00000000
|
||||
H -2.14171677 1.23652075 0.00000000
|
||||
H -2.14171677 -1.23652075 0.00000000
|
||||
H 0.00000000 -2.47304151 0.00000000
|
||||
H 2.14171677 -1.23652075 0.00000000
|
||||
H 2.14171677 1.23652075 0.00000000
|
||||
H 0.00000000 2.47304151 0.00000000
|
||||
C 0.00000000 2.63144965 0.00000000
|
||||
C -2.27890225 1.31572483 0.00000000
|
||||
C -2.27890225 -1.31572483 0.00000000
|
||||
C 0.00000000 -2.63144965 0.00000000
|
||||
C 2.27890225 -1.31572483 0.00000000
|
||||
C 2.27890225 1.31572483 0.00000000
|
||||
H -4.04725813 2.33668557 0.00000000
|
||||
H -4.04725813 -2.33668557 0.00000000
|
||||
H -0.00000000 -4.67337115 0.00000000
|
||||
H 4.04725813 -2.33668557 0.00000000
|
||||
H 4.04725813 2.33668557 0.00000000
|
||||
H 0.00000000 4.67337115 0.00000000
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
2476
benzene/cc-pvtz/slurm-490112.out
Normal file
2476
benzene/cc-pvtz/slurm-490112.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -4566,3 +4566,5 @@ Iter Energy S^2 Residual
|
||||
4 -229.4979574323 0.012242 0.247E-05
|
||||
5 -229.4979662427 0.012266 0.464E-06
|
||||
6 -229.4979678977 0.012259 0.863E-07
|
||||
7 -229.4979682326 0.012254 0.203E-07
|
||||
8 -229.4979683151 0.012251 0.542E-08
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user