mirror of https://github.com/QMCPACK/qmcpack.git
343 lines
10 KiB
Plaintext
343 lines
10 KiB
Plaintext
2018-01-03 18:17:58.728760-06:00
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===============
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Quantum Package
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===============
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Git Commit: Avoid using Core v0.10.0 and stick to v0.9.1
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Git Date : Wed Dec 20 18:10:08 2017 -0600
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Git SHA1 : cfe0d25d0330f49924eca613c416b788b0907df6
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Task server running : tcp://127.0.1.1:41579
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--------------------------------------------------------------------------------
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.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
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Read mo_guess_type
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--------------------------------------------------------------------------------
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.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
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Read do_direct_integrals
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--------------------------------------------------------------------------------
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.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
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Read elec_beta_num
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--------------------------------------------------------------------------------
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.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
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Read ao_num
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.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
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Read ao_cartesian
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.. >>>>> [ WALL TIME: 0.002000 s ] [ CPU TIME: 0.032000 s ] <<<<< ..
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Read ao_power
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.. >>>>> [ WALL TIME: 0.004000 s ] [ CPU TIME: 0.040000 s ] <<<<< ..
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Read ao_prim_num
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.. >>>>> [ WALL TIME: 0.007000 s ] [ CPU TIME: 0.060000 s ] <<<<< ..
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Read ao_expo
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.. >>>>> [ WALL TIME: 0.009000 s ] [ CPU TIME: 0.076000 s ] <<<<< ..
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Read ao_coef
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.. >>>>> [ WALL TIME: 0.012000 s ] [ CPU TIME: 0.092000 s ] <<<<< ..
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Read ao_nucl
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--------------------------------------------------------------------------------
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.. >>>>> [ WALL TIME: 0.012000 s ] [ CPU TIME: 0.092000 s ] <<<<< ..
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Read nucl_num
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.. >>>>> [ WALL TIME: 0.021000 s ] [ CPU TIME: 0.148000 s ] <<<<< ..
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Read nucl_label
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.. >>>>> [ WALL TIME: 0.023000 s ] [ CPU TIME: 0.156000 s ] <<<<< ..
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Read nucl_charge
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.. >>>>> [ WALL TIME: 0.024000 s ] [ CPU TIME: 0.164000 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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Li 3.000000 0.000000 0.000000 0.000000
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H 1.000000 0.000000 0.000000 1.594900
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================ ============ ============ ============ ============
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* mo_tot_num 135
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.. >>>>> [ WALL TIME: 0.106000 s ] [ CPU TIME: 0.676000 s ] <<<<< ..
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Read elec_alpha_num
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.. >>>>> [ WALL TIME: 0.106000 s ] [ CPU TIME: 0.680000 s ] <<<<< ..
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Read disk_access_ao_integrals
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AO map initialized : 118587700
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.. >>>>> [ WALL TIME: 0.107000 s ] [ CPU TIME: 0.684000 s ] <<<<< ..
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Read disk_access_mo_integrals
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.. >>>>> [ WALL TIME: 0.107000 s ] [ CPU TIME: 0.684000 s ] <<<<< ..
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Read ao_integrals_threshold
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Providing the AO integrals
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Sorting the map
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AO integrals provided:
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Size of AO map : 339.20370292663574 MB
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Number of AO integrals : 27872730
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cpu time : 505.17200000000003 s
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wall time : 65.031999999890104 s ( x 7.7680526510157106 )
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--------------------------------------------------------------------------------
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.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
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Read disk_access_mo_one_integrals
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.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
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Read disk_access_ao_one_integrals
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--------------------------------------------------------------------------------
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.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
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Read do_pseudo
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.. >>>>> [ WALL TIME: 66.195000 s ] [ CPU TIME: 513.944000 s ] <<<<< ..
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Read level_shift
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.. >>>>> [ WALL TIME: 66.205000 s ] [ CPU TIME: 514.004000 s ] <<<<< ..
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Read no_oa_or_av_opt
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Read mo_occ
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.. >>>>> [ WALL TIME: 66.215000 s ] [ CPU TIME: 514.080000 s ] <<<<< ..
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Read ao_md5
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* mo_label no_label
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.. >>>>> [ WALL TIME: 66.478000 s ] [ CPU TIME: 515.052000 s ] <<<<< ..
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Read disk_access_nuclear_repulsion
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.. >>>>> [ WALL TIME: 66.478000 s ] [ CPU TIME: 515.052000 s ] <<<<< ..
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* Nuclear repulsion energy 0.9953801192586460
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.. >>>>> [ WALL TIME: 67.632000 s ] [ CPU TIME: 523.540000 s ] <<<<< ..
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Read max_dim_diis
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.. >>>>> [ WALL TIME: 67.634000 s ] [ CPU TIME: 523.560000 s ] <<<<< ..
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Read n_it_scf_max
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.. >>>>> [ WALL TIME: 67.634000 s ] [ CPU TIME: 523.560000 s ] <<<<< ..
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Read scf_algorithm
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.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
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Read thresh_scf
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.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
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Read threshold_diis
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.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
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==== ================ ================ ================
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N Energy Energy diff DIIS error
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==== ================ ================ ================
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1 -7.8546652695 -12.7064776412 0.3054715141 1
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2 -7.9474995311 -0.0928342617 0.1136447772 2
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3 -7.9811800576 -0.0336805265 0.0348797246 3
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4 -7.9864461088 -0.0052660512 0.0117601695 4
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5 -7.9871246478 -0.0006785390 0.0055563458 5
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6 -7.9872824092 -0.0001577614 0.0029345416 6
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7 -7.9873174006 -0.0000349914 0.0012814180 7
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8 -7.9873225389 -0.0000051383 0.0005736657 8
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9 -7.9873234618 -0.0000009229 0.0002426341 9
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10 -7.9873236127 -0.0000001510 0.0001047542 10
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11 -7.9873236402 -0.0000000274 0.0000435111 11
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12 -7.9873236448 -0.0000000046 0.0000179063 12
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13 -7.9873236453 -0.0000000005 0.0000114184 0
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14 -7.9873236455 -0.0000000002 0.0000074210 1
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15 -7.9873236456 -0.0000000001 0.0000048858 0
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==== ================ ================ ================
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--------------------------------------------------------------------------------
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.. >>>>> [ WALL TIME: 91.637000 s ] [ CPU TIME: 685.780000 s ] <<<<< ..
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MOs are now **Canonical**
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Eigenvalues
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-----------
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======== ================
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1 -2.4451968182
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2 -0.3017457099
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3 -0.0038717714
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4 0.0280896243
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5 0.0280896243
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6 0.0523240983
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7 0.0698420853
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8 0.0940237804
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9 0.0940237804
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10 0.1405044177
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11 0.1667059746
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12 0.1667059746
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13 0.1739220956
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14 0.1739220956
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15 0.1996841589
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16 0.2737654882
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17 0.2737654882
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18 0.2789235531
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19 0.3152973199
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20 0.3986359797
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21 0.3986359797
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22 0.4000135596
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23 0.4000135596
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24 0.4013799924
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25 0.4052552843
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26 0.4052552843
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27 0.4699114775
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28 0.5094605924
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29 0.5094605924
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30 0.5111656901
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31 0.5111656901
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32 0.6070338760
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33 0.7265145135
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34 0.7464609395
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35 0.7464609395
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36 0.7681323875
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37 0.7681323875
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38 0.7761629489
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39 0.7761629489
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40 0.7835569693
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41 0.7835569693
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42 0.7849230992
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43 0.7849230992
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44 0.8509967453
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45 0.9869524131
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46 0.9869524131
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47 1.0556182039
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48 1.0601287536
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49 1.0601287536
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50 1.0680654944
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51 1.0680654944
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52 1.1120506034
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53 1.1831350218
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54 1.1831350218
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55 1.2295962871
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56 1.2536141752
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57 1.2536141752
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58 1.2553111378
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59 1.2553111378
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60 1.4888822730
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61 1.4954841610
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62 1.9234567598
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63 1.9234567598
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64 1.9395490973
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65 1.9395490973
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66 2.0429488317
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67 2.0429488317
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68 2.0509539562
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69 2.0509539562
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70 2.1115727793
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71 2.1115727793
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72 2.1712783342
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73 2.1912057527
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74 2.1912057527
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75 2.2558036567
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76 2.3035304300
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77 2.3035304300
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78 2.3137419884
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79 2.3137419884
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80 2.3314440261
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81 2.3314440261
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82 2.5234216280
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83 2.5822289043
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84 2.5822289043
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85 2.7760138419
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86 2.7760138419
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87 2.7901870340
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88 2.8232792377
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89 2.8232792377
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90 2.9943029142
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91 2.9943029142
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92 3.0766975179
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93 3.2092365284
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94 3.8230694147
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95 3.8933267151
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96 3.8933267151
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97 4.2968886178
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98 4.2968886178
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99 4.6201910799
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100 4.6201910799
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101 4.6544726905
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102 5.3057173268
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103 5.3057173268
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104 5.8323931106
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105 5.8323931106
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106 5.9792346222
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107 6.3894409281
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108 6.3894409281
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109 6.5809987431
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110 10.2950715489
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111 12.7828137609
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112 12.7828137609
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113 12.8131140587
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114 12.8221381074
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115 12.8221381074
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116 12.8301095973
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117 12.8301095973
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118 12.8526274093
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119 12.8526274093
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120 12.8661721987
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121 12.8661721987
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122 13.0590371677
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123 13.0590371677
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124 13.1843456207
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125 13.2661750763
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126 13.2661750763
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127 13.6024790407
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128 14.0509516075
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129 14.0509516075
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130 14.4534785545
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131 14.4534785545
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132 14.5699123329
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133 17.2201014052
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134 17.2201014052
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135 17.5100187240
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======== ================
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.. >>>>> [ WALL TIME: 91.648000 s ] [ CPU TIME: 685.864000 s ] <<<<< ..
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* Hartree-Fock energy -7.987323645629950
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.. >>>>> [ WALL TIME: 91.663000 s ] [ CPU TIME: 685.960000 s ] <<<<< ..
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Wall time : 1.54637m
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