update T2
This commit is contained in:
2487
parent
65afc9a022
commit
4fe47620f6
245
benzene/cc-pvdz/benzene.natorb.out
Normal file
245
benzene/cc-pvdz/benzene.natorb.out
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@ -0,0 +1,245 @@
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Date: 04/11/2020 02:17:08
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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://172.28.1.77:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043593 s ] [ CPU TIME: 0.032581 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047949 s ] [ CPU TIME: 0.033270 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060950 s ] [ CPU TIME: 0.034646 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: 0.083870 s ] [ CPU TIME: 0.036039 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.133769 s ] [ CPU TIME: 1.565361 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 : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.155894 s ] [ CPU TIME: 2.802067 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10485760
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* Dimension of the psi arrays 10485760
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* N_int 2
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Read psi_det
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* Number of unique beta determinants 1259597
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* Number of unique alpha determinants 1295287
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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 : 2.223667 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.276166 s ] [ CPU TIME: 2380.453920 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 : 2.223824 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.295386 s ] [ CPU TIME: 2381.818280 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 1.9881956947 13.9881956947
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8 1.9856566756 15.9738523704
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9 1.9856319573 17.9594843277
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10 1.9816266076 19.9411109352
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11 1.9816064237 21.9227173590
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12 1.9797245726 23.9024419315
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13 1.9788414292 25.8812833607
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14 1.9768374819 27.8581208426
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15 1.9768163311 29.8349371737
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16 1.9745588015 31.8094959753
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17 1.9736737774 33.7831697527
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18 1.9736734179 35.7568431705
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19 1.9698296632 37.7266728337
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20 1.9364558429 39.6631286766
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21 1.9316184330 41.5947471097
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22 0.0571051254 41.6518522351
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23 0.0534801456 41.7053323807
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24 0.0192525193 41.7245849000
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25 0.0145494623 41.7391343624
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26 0.0145333508 41.7536677132
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27 0.0144651313 41.7681328445
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28 0.0144647002 41.7825975446
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29 0.0127134024 41.7953109470
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30 0.0125664377 41.8078773847
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31 0.0108422255 41.8187196102
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32 0.0108387560 41.8295583662
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33 0.0103388527 41.8398972189
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34 0.0103373451 41.8502345640
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35 0.0099067367 41.8601413007
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36 0.0085626008 41.8687039015
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37 0.0067200296 41.8754239310
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38 0.0066349967 41.8820589277
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39 0.0054275445 41.8874864722
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40 0.0053575573 41.8928440295
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41 0.0051525195 41.8979965491
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42 0.0051106159 41.9031071650
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43 0.0050934995 41.9082006644
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44 0.0048971233 41.9130977877
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45 0.0048941153 41.9179919030
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46 0.0046505203 41.9226424233
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47 0.0046496233 41.9272920466
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48 0.0043737431 41.9316657898
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49 0.0037828568 41.9354486466
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50 0.0037744913 41.9392231379
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51 0.0033352833 41.9425584212
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52 0.0033326835 41.9458911047
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53 0.0029034487 41.9487945535
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54 0.0029007761 41.9516953296
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55 0.0027245698 41.9544198994
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56 0.0026867029 41.9571066023
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57 0.0022170265 41.9593236288
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58 0.0022084478 41.9615320766
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59 0.0022066070 41.9637386836
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60 0.0020708680 41.9658095516
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61 0.0020702782 41.9678798298
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62 0.0019201756 41.9698000054
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63 0.0017483698 41.9715483753
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64 0.0016346882 41.9731830635
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65 0.0013766687 41.9745597322
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66 0.0013748641 41.9759345963
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67 0.0012492975 41.9771838938
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68 0.0012442312 41.9784281250
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69 0.0012437563 41.9796718813
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70 0.0010994797 41.9807713610
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71 0.0010585534 41.9818299144
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72 0.0010572459 41.9828871603
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73 0.0010381677 41.9839253280
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74 0.0009965567 41.9849218847
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75 0.0009081452 41.9858300299
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76 0.0009077512 41.9867377811
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77 0.0007481995 41.9874859806
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78 0.0007479745 41.9882339551
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79 0.0007245871 41.9889585422
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80 0.0007239607 41.9896825029
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81 0.0006618569 41.9903443598
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82 0.0006472138 41.9909915736
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83 0.0005941205 41.9915856941
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84 0.0005939940 41.9921796882
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85 0.0005747611 41.9927544492
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86 0.0005578882 41.9933123374
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87 0.0004547177 41.9937670551
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88 0.0004545814 41.9942216365
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89 0.0004264519 41.9946480885
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90 0.0004264355 41.9950745239
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91 0.0004251563 41.9954996803
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92 0.0004226052 41.9959222855
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93 0.0003865003 41.9963087858
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94 0.0003862461 41.9966950319
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95 0.0003786312 41.9970736630
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96 0.0003009726 41.9973746356
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97 0.0003007787 41.9976754144
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98 0.0002687049 41.9979441193
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99 0.0002369970 41.9981811163
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100 0.0002367894 41.9984179057
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101 0.0002179617 41.9986358674
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102 0.0001947149 41.9988305823
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103 0.0001318698 41.9989624522
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104 0.0001315909 41.9990940431
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105 0.0001309663 41.9992250094
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106 0.0001306482 41.9993556576
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107 0.0001029785 41.9994586360
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108 0.0000997350 41.9995583711
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109 0.0000994829 41.9996578540
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110 0.0000982412 41.9997560952
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111 0.0000979540 41.9998540492
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112 0.0000677133 41.9999217626
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113 0.0000510740 41.9999728365
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114 0.0000271635 42.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.334363 s ] [ CPU TIME: 2384.578196 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 108.335462 s ] [ CPU TIME: 2384.656095 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:01:54
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4812
benzene/cc-pvdz/benzene.nofci.out
Normal file
4812
benzene/cc-pvdz/benzene.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
445
benzene/cc-pvtz/benzene.natorb.out
Normal file
445
benzene/cc-pvtz/benzene.natorb.out
Normal file
@ -0,0 +1,445 @@
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Date: 07/11/2020 22:30:31
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : benzene
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Task server running : tcp://172.28.0.231:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039312 s ] [ CPU TIME: 0.033669 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056050 s ] [ CPU TIME: 0.034415 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073936 s ] [ CPU TIME: 0.035512 s ] <<<<< ..
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* mo_num 264
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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: 0.090478 s ] [ CPU TIME: 0.036690 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.192209 s ] [ CPU TIME: 1.948546 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 : 0.019440 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.226720 s ] [ CPU TIME: 4.083923 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10485760
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* Dimension of the psi arrays 10485760
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* N_int 5
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Read psi_det
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* Number of unique beta determinants 1161323
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* Number of unique alpha determinants 1142526
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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 : 4.630981 GB ] [ VIRT MEM : 9.628716 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 321.383308 s ] [ CPU TIME: 11493.641710 s ] <<<<< ..
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* Number of active MOs 258
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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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115 116 117 118 119 120
|
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121 122 123 124 125 126
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127 128 129 130 131 132
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133 134 135 136 137 138
|
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139 140 141 142 143 144
|
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145 146 147 148 149 150
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151 152 153 154 155 156
|
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157 158 159 160 161 162
|
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163 164 165 166 167 168
|
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169 170 171 172 173 174
|
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175 176 177 178 179 180
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181 182 183 184 185 186
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187 188 189 190 191 192
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193 194 195 196 197 198
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199 200 201 202 203 204
|
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205 206 207 208 209 210
|
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211 212 213 214 215 216
|
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217 218 219 220 221 222
|
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223 224 225 226 227 228
|
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229 230 231 232 233 234
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235 236 237 238 239 240
|
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241 242 243 244 245 246
|
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247 248 249 250 251 252
|
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253 254 255 256 257 258
|
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259 260 261 262 263 264
|
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Core, Inactive and Active MOs:
|
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1 2 3 4 5 6
|
||||
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
|
||||
67 68 69 70 71 72
|
||||
73 74 75 76 77 78
|
||||
79 80 81 82 83 84
|
||||
85 86 87 88 89 90
|
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91 92 93 94 95 96
|
||||
97 98 99 100 101 102
|
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103 104 105 106 107 108
|
||||
109 110 111 112 113 114
|
||||
115 116 117 118 119 120
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121 122 123 124 125 126
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127 128 129 130 131 132
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133 134 135 136 137 138
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||||
139 140 141 142 143 144
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||||
145 146 147 148 149 150
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151 152 153 154 155 156
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157 158 159 160 161 162
|
||||
163 164 165 166 167 168
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||||
169 170 171 172 173 174
|
||||
175 176 177 178 179 180
|
||||
181 182 183 184 185 186
|
||||
187 188 189 190 191 192
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||||
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
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||||
223 224 225 226 227 228
|
||||
229 230 231 232 233 234
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||||
235 236 237 238 239 240
|
||||
241 242 243 244 245 246
|
||||
247 248 249 250 251 252
|
||||
253 254 255 256 257 258
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||||
259 260 261 262 263 264
|
||||
|
||||
.. >>>>> [ RES MEM : 4.631695 GB ] [ VIRT MEM : 9.628716 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 321.396545 s ] [ CPU TIME: 11494.583144 s ] <<<<< ..
|
||||
|
||||
MOs are now **Natural**
|
||||
|
||||
Eigenvalues
|
||||
-----------
|
||||
|
||||
======== ================ ================
|
||||
MO Eigenvalue Cumulative
|
||||
======== ================ ================
|
||||
1 2.0000000000 2.0000000000
|
||||
2 2.0000000000 4.0000000000
|
||||
3 2.0000000000 6.0000000000
|
||||
4 2.0000000000 8.0000000000
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||||
5 2.0000000000 10.0000000000
|
||||
6 2.0000000000 12.0000000000
|
||||
7 1.9870222041 13.9870222041
|
||||
8 1.9848858218 15.9719080259
|
||||
9 1.9848590355 17.9567670614
|
||||
10 1.9814392710 19.9382063325
|
||||
11 1.9813847535 21.9195910860
|
||||
12 1.9792617241 23.8988528100
|
||||
13 1.9791353186 25.8779881286
|
||||
14 1.9765770446 27.8545651732
|
||||
15 1.9765327621 29.8310979353
|
||||
16 1.9737223643 31.8048202997
|
||||
17 1.9734823591 33.7783026588
|
||||
18 1.9734757816 35.7517784404
|
||||
19 1.9678895437 37.7196679840
|
||||
20 1.9369830765 39.6566510606
|
||||
21 1.9334435234 41.5900945840
|
||||
22 0.0537814906 41.6438760746
|
||||
23 0.0509158627 41.6947919372
|
||||
24 0.0183248733 41.7131168106
|
||||
25 0.0136757078 41.7267925184
|
||||
26 0.0136670096 41.7404595280
|
||||
27 0.0134469373 41.7539064653
|
||||
28 0.0134286009 41.7673350662
|
||||
29 0.0118440842 41.7791791504
|
||||
30 0.0114651969 41.7906443473
|
||||
31 0.0099414347 41.8005857820
|
||||
32 0.0099329531 41.8105187351
|
||||
33 0.0094656595 41.8199843946
|
||||
34 0.0094558153 41.8294402099
|
||||
35 0.0093321157 41.8387723256
|
||||
36 0.0079012782 41.8466736038
|
||||
37 0.0067823187 41.8534559225
|
||||
38 0.0066267369 41.8600826594
|
||||
39 0.0057022474 41.8657849068
|
||||
40 0.0056080879 41.8713929946
|
||||
41 0.0055723632 41.8769653578
|
||||
42 0.0053086058 41.8822739636
|
||||
43 0.0052989227 41.8875728863
|
||||
44 0.0050961258 41.8926690121
|
||||
45 0.0050764095 41.8977454217
|
||||
46 0.0046834925 41.9024289142
|
||||
47 0.0046834522 41.9071123664
|
||||
48 0.0042505692 41.9113629356
|
||||
49 0.0039000420 41.9152629776
|
||||
50 0.0038867228 41.9191497004
|
||||
51 0.0035025121 41.9226522125
|
||||
52 0.0035003930 41.9261526055
|
||||
53 0.0028238817 41.9289764872
|
||||
54 0.0028233978 41.9317998850
|
||||
55 0.0026823608 41.9344822459
|
||||
56 0.0026511012 41.9371333470
|
||||
57 0.0022694720 41.9394028190
|
||||
58 0.0022661233 41.9416689423
|
||||
59 0.0022202670 41.9438892094
|
||||
60 0.0021362772 41.9460254866
|
||||
61 0.0021331631 41.9481586497
|
||||
62 0.0019606208 41.9501192705
|
||||
63 0.0019369735 41.9520562440
|
||||
64 0.0017328100 41.9537890540
|
||||
65 0.0015638615 41.9553529155
|
||||
66 0.0015611274 41.9569140430
|
||||
67 0.0012768387 41.9581908817
|
||||
68 0.0012765499 41.9594674316
|
||||
69 0.0012700366 41.9607374682
|
||||
70 0.0012482566 41.9619857248
|
||||
71 0.0012472600 41.9632329848
|
||||
72 0.0012359685 41.9644689533
|
||||
73 0.0010893768 41.9655583300
|
||||
74 0.0010472094 41.9666055395
|
||||
75 0.0010336758 41.9676392152
|
||||
76 0.0010336625 41.9686728778
|
||||
77 0.0009781314 41.9696510092
|
||||
78 0.0009215320 41.9705725413
|
||||
79 0.0009210066 41.9714935479
|
||||
80 0.0008792138 41.9723727617
|
||||
81 0.0008172322 41.9731899939
|
||||
82 0.0008167008 41.9740066947
|
||||
83 0.0007912360 41.9747979307
|
||||
84 0.0007902755 41.9755882061
|
||||
85 0.0007365706 41.9763247767
|
||||
86 0.0006614927 41.9769862694
|
||||
87 0.0006529741 41.9776392435
|
||||
88 0.0006520009 41.9782912444
|
||||
89 0.0005915278 41.9788827722
|
||||
90 0.0005356059 41.9794183781
|
||||
91 0.0005352570 41.9799536350
|
||||
92 0.0005312048 41.9804848399
|
||||
93 0.0005126103 41.9809974501
|
||||
94 0.0004950822 41.9814925323
|
||||
95 0.0004947653 41.9819872976
|
||||
96 0.0004800646 41.9824673622
|
||||
97 0.0004716344 41.9829389966
|
||||
98 0.0004708851 41.9834098817
|
||||
99 0.0004704244 41.9838803062
|
||||
100 0.0004194456 41.9842997518
|
||||
101 0.0004073122 41.9847070640
|
||||
102 0.0003966137 41.9851036777
|
||||
103 0.0003961440 41.9854998217
|
||||
104 0.0003337869 41.9858336086
|
||||
105 0.0003328369 41.9861664455
|
||||
106 0.0003193914 41.9864858369
|
||||
107 0.0003187326 41.9868045695
|
||||
108 0.0003033584 41.9871079279
|
||||
109 0.0002903935 41.9873983214
|
||||
110 0.0002902844 41.9876886058
|
||||
111 0.0002876199 41.9879762257
|
||||
112 0.0002874329 41.9882636586
|
||||
113 0.0002843185 41.9885479771
|
||||
114 0.0002836033 41.9888315804
|
||||
115 0.0002795806 41.9891111609
|
||||
116 0.0002695687 41.9893807296
|
||||
117 0.0002667552 41.9896474848
|
||||
118 0.0002644180 41.9899119028
|
||||
119 0.0002523101 41.9901642129
|
||||
120 0.0002439699 41.9904081828
|
||||
121 0.0002439283 41.9906521111
|
||||
122 0.0002262085 41.9908783196
|
||||
123 0.0002150784 41.9910933980
|
||||
124 0.0002129944 41.9913063924
|
||||
125 0.0002014592 41.9915078516
|
||||
126 0.0001995540 41.9917074057
|
||||
127 0.0001993356 41.9919067412
|
||||
128 0.0001976539 41.9921043952
|
||||
129 0.0001974485 41.9923018437
|
||||
130 0.0001942297 41.9924960734
|
||||
131 0.0001940437 41.9926901172
|
||||
132 0.0001806356 41.9928707528
|
||||
133 0.0001750737 41.9930458265
|
||||
134 0.0001750151 41.9932208415
|
||||
135 0.0001708767 41.9933917182
|
||||
136 0.0001705158 41.9935622341
|
||||
137 0.0001684377 41.9937306718
|
||||
138 0.0001661577 41.9938968295
|
||||
139 0.0001507349 41.9940475644
|
||||
140 0.0001482186 41.9941957830
|
||||
141 0.0001478992 41.9943436823
|
||||
142 0.0001430414 41.9944867237
|
||||
143 0.0001379920 41.9946247157
|
||||
144 0.0001374693 41.9947621850
|
||||
145 0.0001372160 41.9948994010
|
||||
146 0.0001371519 41.9950365528
|
||||
147 0.0001369149 41.9951734678
|
||||
148 0.0001368852 41.9953103530
|
||||
149 0.0001316367 41.9954419896
|
||||
150 0.0001299187 41.9955719084
|
||||
151 0.0001191412 41.9956910496
|
||||
152 0.0001114937 41.9958025433
|
||||
153 0.0001114166 41.9959139599
|
||||
154 0.0001111193 41.9960250792
|
||||
155 0.0001095960 41.9961346752
|
||||
156 0.0001093466 41.9962440218
|
||||
157 0.0001053347 41.9963493566
|
||||
158 0.0001052972 41.9964546538
|
||||
159 0.0000990562 41.9965537100
|
||||
160 0.0000989914 41.9966527014
|
||||
161 0.0000965721 41.9967492735
|
||||
162 0.0000965138 41.9968457874
|
||||
163 0.0000947815 41.9969405688
|
||||
164 0.0000798770 41.9970204458
|
||||
165 0.0000797039 41.9971001497
|
||||
166 0.0000787267 41.9971788765
|
||||
167 0.0000731267 41.9972520032
|
||||
168 0.0000729558 41.9973249590
|
||||
169 0.0000651219 41.9973900809
|
||||
170 0.0000651049 41.9974551858
|
||||
171 0.0000643116 41.9975194974
|
||||
172 0.0000641163 41.9975836137
|
||||
173 0.0000636247 41.9976472384
|
||||
174 0.0000627599 41.9977099983
|
||||
175 0.0000618419 41.9977718402
|
||||
176 0.0000578292 41.9978296694
|
||||
177 0.0000532584 41.9978829278
|
||||
178 0.0000530541 41.9979359819
|
||||
179 0.0000530192 41.9979890011
|
||||
180 0.0000529253 41.9980419265
|
||||
181 0.0000502827 41.9980922092
|
||||
182 0.0000497256 41.9981419348
|
||||
183 0.0000496486 41.9981915834
|
||||
184 0.0000494857 41.9982410690
|
||||
185 0.0000480149 41.9982890840
|
||||
186 0.0000466810 41.9983357650
|
||||
187 0.0000459672 41.9983817321
|
||||
188 0.0000449264 41.9984266586
|
||||
189 0.0000447534 41.9984714120
|
||||
190 0.0000442982 41.9985157102
|
||||
191 0.0000416555 41.9985573658
|
||||
192 0.0000409284 41.9985982941
|
||||
193 0.0000388274 41.9986371215
|
||||
194 0.0000386630 41.9986757844
|
||||
195 0.0000377716 41.9987135560
|
||||
196 0.0000367769 41.9987503329
|
||||
197 0.0000367628 41.9987870957
|
||||
198 0.0000357454 41.9988228411
|
||||
199 0.0000355335 41.9988583747
|
||||
200 0.0000341332 41.9988925079
|
||||
201 0.0000340032 41.9989265111
|
||||
202 0.0000337615 41.9989602726
|
||||
203 0.0000318567 41.9989921293
|
||||
204 0.0000306947 41.9990228239
|
||||
205 0.0000305477 41.9990533717
|
||||
206 0.0000301000 41.9990834717
|
||||
207 0.0000295584 41.9991130301
|
||||
208 0.0000295485 41.9991425786
|
||||
209 0.0000290658 41.9991716445
|
||||
210 0.0000287768 41.9992004213
|
||||
211 0.0000287561 41.9992291774
|
||||
212 0.0000286897 41.9992578671
|
||||
213 0.0000273196 41.9992851867
|
||||
214 0.0000256188 41.9993108054
|
||||
215 0.0000249448 41.9993357502
|
||||
216 0.0000248184 41.9993605686
|
||||
217 0.0000243462 41.9993849148
|
||||
218 0.0000241026 41.9994090173
|
||||
219 0.0000240797 41.9994330971
|
||||
220 0.0000230084 41.9994561055
|
||||
221 0.0000227425 41.9994788480
|
||||
222 0.0000208557 41.9994997036
|
||||
223 0.0000205505 41.9995202541
|
||||
224 0.0000204825 41.9995407366
|
||||
225 0.0000204620 41.9995611986
|
||||
226 0.0000204100 41.9995816087
|
||||
227 0.0000197374 41.9996013461
|
||||
228 0.0000189387 41.9996202848
|
||||
229 0.0000187307 41.9996390155
|
||||
230 0.0000173354 41.9996563510
|
||||
231 0.0000172407 41.9996735917
|
||||
232 0.0000159121 41.9996895038
|
||||
233 0.0000158968 41.9997054006
|
||||
234 0.0000158897 41.9997212902
|
||||
235 0.0000158673 41.9997371575
|
||||
236 0.0000155704 41.9997527279
|
||||
237 0.0000154190 41.9997681469
|
||||
238 0.0000139036 41.9997820506
|
||||
239 0.0000137356 41.9997957862
|
||||
240 0.0000131166 41.9998089028
|
||||
241 0.0000121798 41.9998210826
|
||||
242 0.0000121465 41.9998332291
|
||||
243 0.0000121261 41.9998453551
|
||||
244 0.0000121149 41.9998574701
|
||||
245 0.0000114499 41.9998689199
|
||||
246 0.0000113512 41.9998802712
|
||||
247 0.0000109313 41.9998912024
|
||||
248 0.0000102946 41.9999014971
|
||||
249 0.0000102882 41.9999117853
|
||||
250 0.0000096545 41.9999214398
|
||||
251 0.0000081980 41.9999296378
|
||||
252 0.0000081780 41.9999378158
|
||||
253 0.0000080659 41.9999458817
|
||||
254 0.0000075271 41.9999534088
|
||||
255 0.0000075164 41.9999609252
|
||||
256 0.0000068212 41.9999677464
|
||||
257 0.0000053157 41.9999730621
|
||||
258 0.0000051098 41.9999781719
|
||||
259 0.0000040432 41.9999822151
|
||||
260 0.0000040218 41.9999862369
|
||||
261 0.0000038624 41.9999900993
|
||||
262 0.0000038468 41.9999939462
|
||||
263 0.0000038079 41.9999977541
|
||||
264 0.0000022459 42.0000000000
|
||||
======== ================ ================
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 4.644836 GB ] [ VIRT MEM : 9.742657 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 321.448932 s ] [ CPU TIME: 11498.282063 s ] <<<<< ..
|
||||
|
||||
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||||
|
||||
.. >>>>> [ RES MEM : 4.644836 GB ] [ VIRT MEM : 9.742657 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 321.450018 s ] [ CPU TIME: 11498.359846 s ] <<<<< ..
|
||||
|
||||
* Saved determinants 1
|
||||
Wall time: 0:05:31
|
||||
|
||||
4023
benzene/cc-pvtz/benzene.nofci.out
Normal file
4023
benzene/cc-pvtz/benzene.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user