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sfBSE/output/Be/Be_Tr.nofci.out

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fci outputs
2021-01-16 20:18:04 +01:00
Date: 16/01/2021 15:31:29
===============
Quantum Package
===============
Git Commit: Faster compilation
Git Date : Tue Dec 15 18:40:37 2020 +0100
Git SHA1 : 1da715d8f28307bc43665ee594ace236e0294289
EZFIO Dir : Be_Tr
Task server running : tcp://10.1.255.213:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009560 GB ] [ VIRT MEM : 0.142624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001404 s ] [ CPU TIME: 0.011453 s ] <<<<< ..
* mo_num 103
MO map initialized: 14346046
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012497 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030585 s ] [ CPU TIME: 0.559403 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033617 s ] [ CPU TIME: 0.626596 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035816 s ] [ CPU TIME: 0.675300 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037689 s ] [ CPU TIME: 0.716793 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012920 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040925 s ] [ CPU TIME: 0.788555 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.012920 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042030 s ] [ CPU TIME: 0.815157 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.012920 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042919 s ] [ CPU TIME: 0.836887 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.013035 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046745 s ] [ CPU TIME: 0.924796 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.013077 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049978 s ] [ CPU TIME: 1.002557 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053934 s ] [ CPU TIME: 1.097905 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055614 s ] [ CPU TIME: 1.142394 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058742 s ] [ CPU TIME: 1.221943 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.018169 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107294 s ] [ CPU TIME: 2.174462 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018364 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163189 s ] [ CPU TIME: 3.674205 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.018486 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166422 s ] [ CPU TIME: 3.761515 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.018505 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169797 s ] [ CPU TIME: 3.852600 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.018517 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173197 s ] [ CPU TIME: 3.944362 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
Be 4.000000 0.000000 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 24.3610420227051 MB
Number of AO integrals : 1994949
cpu time : 14.7701120000000 s
wall time : 0.958302974700928 s ( x 15.4127790374537 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.040596 GB ] [ VIRT MEM : 2.183022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.998234 s ] [ CPU TIME: 15.544089 s ] <<<<< ..
Read mo_coef
Buffers : 34.99942 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.324272 GB ] [ VIRT MEM : 2.881535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.037971 s ] [ CPU TIME: 16.296472 s ] <<<<< ..
18.09524 % in 4.02018499374390 s 252.265342712402 MB
31.42857 % in 5.96326112747192 s 259.910968780518 MB
57.14286 % in 7.65159201622009 s 259.913600921631 MB
82.85714 % in 9.22062802314758 s 259.914325714111 MB
Molecular integrals provided:
Size of MO map 259.914325714111 MB
Number of MO integrals: 14346046
cpu time : 270.082806000000 s
wall time : 10.7609620094299 s ( x 25.0983885793225 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.762246 s ] [ CPU TIME: 285.712374 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.764791 s ] [ CPU TIME: 285.781578 s ] <<<<< ..
* mo_label Natural
* Number of determinants 371
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.769416 s ] [ CPU TIME: 285.907241 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.770512 s ] [ CPU TIME: 285.937152 s ] <<<<< ..
* Dimension of the psi arrays 100000
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.688076 GB ] [ VIRT MEM : 2.860046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.782615 s ] [ CPU TIME: 286.262228 s ] <<<<< ..
Read psi_coef 371 10
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.695557 GB ] [ VIRT MEM : 2.867504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.795204 s ] [ CPU TIME: 286.587585 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.695557 GB ] [ VIRT MEM : 2.867504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.796601 s ] [ CPU TIME: 286.625654 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.995544 GB ] [ VIRT MEM : 4.759113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.742916 s ] [ CPU TIME: 309.967628 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.995544 GB ] [ VIRT MEM : 4.759113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.743842 s ] [ CPU TIME: 309.976249 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.995544 GB ] [ VIRT MEM : 4.759113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.745780 s ] [ CPU TIME: 309.994031 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.765203 s ] [ CPU TIME: 310.421204 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.944257 s ] [ CPU TIME: 315.180806 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.945458 s ] [ CPU TIME: 315.213552 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.121548 s ] [ CPU TIME: 320.142355 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.998112 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.247533 s ] [ CPU TIME: 323.668224 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.998112 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.247780 s ] [ CPU TIME: 323.675199 s ] <<<<< ..
* Nuclear repulsion energy 0.000000000000000
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.998291 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.248965 s ] [ CPU TIME: 323.707489 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.840794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.282759 s ] [ CPU TIME: 324.601454 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.283936 s ] [ CPU TIME: 324.633695 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.284979 s ] [ CPU TIME: 324.662197 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.286170 s ] [ CPU TIME: 324.694666 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.287343 s ] [ CPU TIME: 324.726641 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.288319 s ] [ CPU TIME: 324.753298 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.289326 s ] [ CPU TIME: 324.780805 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.290538 s ] [ CPU TIME: 324.813828 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.291717 s ] [ CPU TIME: 324.845985 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.292662 s ] [ CPU TIME: 324.871806 s ] <<<<< ..
* Target maximum memory (GB) 2000
* Number of occupation patterns 201
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.301318 s ] [ CPU TIME: 325.112529 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.309450 s ] [ CPU TIME: 325.340132 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.316050 s ] [ CPU TIME: 325.524084 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.317044 s ] [ CPU TIME: 325.551292 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.598862 GB ] [ VIRT MEM : 5.502045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.433164 s ] [ CPU TIME: 328.620960 s ] <<<<< ..
* Energy of state 1 -14.51369453430851
* S^2 of state 1 2.000000000000000
* Energy of state 2 -14.51087478515574
* S^2 of state 2 2.000000000000000
* Energy of state 3 -14.51087472915007
* S^2 of state 3 2.000000000000000
* Energy of state 4 -14.37801460332009
* S^2 of state 4 2.000000000000000
* Energy of state 5 -14.34770683726513
* S^2 of state 5 2.000000000000000
* Energy of state 6 -14.34703382758631
* S^2 of state 6 2.000000000000000
* Energy of state 7 -14.34703353936295
* S^2 of state 7 2.000000000000000
* Energy of state 8 -14.33689330934093
* S^2 of state 8 2.000000000000000
* Energy of state 9 -14.33689325739009
* S^2 of state 9 2.000000000000000
* Energy of state 10 -14.30144801334455
* S^2 of state 10 2.000000000000000
* Saved determinants 387
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.525048 s ] [ CPU TIME: 331.066091 s ] <<<<< ..
* Number of generators 339
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.526195 s ] [ CPU TIME: 331.097413 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.527309 s ] [ CPU TIME: 331.127836 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.009159 1.005889 1.005889 1.010348
1.004924 1.002757 1.002757 1.000000 1.000000
1.885230
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.529156 s ] [ CPU TIME: 331.178917 s ] <<<<< ..
* Number of unique beta determinants 65
* Number of unique alpha determinants 199
.. >>>>> [ RES MEM : 2.599751 GB ] [ VIRT MEM : 5.508415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.529861 s ] [ CPU TIME: 331.198546 s ] <<<<< ..
* Number of selectors 339
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.616207 GB ] [ VIRT MEM : 5.536858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.540378 s ] [ CPU TIME: 331.491552 s ] <<<<< ..
* Number of core MOs 0
* pt2_n_tasks_max 1
* PT2 Energy denominator -14.51369453430851
* PT2 Energy denominator -14.51087478515574
* PT2 Energy denominator -14.51087472915007
* PT2 Energy denominator -14.37801460332009
* PT2 Energy denominator -14.34770683726513
* PT2 Energy denominator -14.34703382758631
* PT2 Energy denominator -14.34703353936295
* PT2 Energy denominator -14.33689330934093
* PT2 Energy denominator -14.33689325739009
* PT2 Energy denominator -14.30144801334455
* Estimated memory/thread (Gb) 0.5766749382019043E-04
* Number of active MOs 103
Active MOs:
1 2 3 4 5 6
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.624344 GB ] [ VIRT MEM : 5.550102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.587193 s ] [ CPU TIME: 332.630076 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.592168 s ] [ CPU TIME: 332.753702 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.593116 s ] [ CPU TIME: 332.776765 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.594016 s ] [ CPU TIME: 332.798495 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.595128 s ] [ CPU TIME: 332.825472 s ] <<<<< ..
Overlap of perturbed states:
1.052729554430293E-002 7.935716266691231E-009 -4.653542072117574E-009
-8.699858714633338E-011 -1.408576980780816E-003 -5.193710203256466E-009
-3.099933863152221E-009 -9.034175620400163E-009 2.053660603005450E-008
2.283356135028340E-009
7.935716266691231E-009 1.539698377373628E-002 -1.035041478235674E-009
1.302525267427337E-008 -4.954655345126466E-009 -2.304327305979995E-005
5.765982130091124E-006 8.229390019699710E-010 -1.612499129974918E-009
-8.230997624680214E-009
-4.653542072117574E-009 -1.035041478235674E-009 1.539698040509725E-002
-2.889985526834077E-008 4.631797090481334E-009 5.770867205425653E-006
2.303601774582440E-005 -4.139723013673662E-010 2.390774327064368E-009
1.585029454642497E-008
-8.699858714633338E-011 1.302525267427337E-008 -2.889985526834077E-008
1.493799636023944E-002 4.956130552347301E-010 -3.381059636887701E-009
-4.884498562663253E-009 7.752423067528978E-010 -6.062473618071876E-011
-8.170793379110019E-003
-1.408576980780816E-003 -4.954655345126466E-009 4.631797090481334E-009
4.956130552347301E-010 6.622281057383017E-003 6.019967905886400E-009
5.553910901477680E-009 -2.600406910082322E-009 1.125660428922073E-008
-1.982779350262522E-009
-5.193710203256466E-009 -2.304327305979995E-005 5.770867205425653E-006
-3.381059636887701E-009 6.019967905886400E-009 8.967671431849601E-003
-2.717694441582958E-010 -1.794383192847243E-010 1.943301384165348E-010
4.527908905025461E-009
-3.099933863152221E-009 5.765982130091124E-006 2.303601774582440E-005
-4.884498562663253E-009 5.553910901477680E-009 -2.717694441582958E-010
8.967638751946783E-003 2.123923115401390E-010 4.497950427801063E-010
3.423949102419106E-009
-9.034175620400163E-009 8.229390019699710E-010 -4.139723013673662E-010
7.752423067528978E-010 -2.600406910082322E-009 -1.794383192847243E-010
2.123923115401390E-010 1.651352129325951E-002 3.649152816942794E-009
1.573730272175364E-010
2.053660603005450E-008 -1.612499129974918E-009 2.390774327064368E-009
-6.062473618071876E-011 1.125660428922073E-008 1.943301384165348E-010
4.497950427801063E-010 3.649152816942794E-009 1.651354518887788E-002
1.095439747420877E-010
2.283356135028340E-009 -8.230997624680214E-009 1.585029454642497E-008
-8.170793379110019E-003 -1.982779350262522E-009 4.527908905025461E-009
3.423949102419106E-009 1.573730272175364E-010 1.095439747420877E-010
1.067331132336476E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.009159 1.005889 1.005889 1.010348
1.004924 1.002757 1.002757 1.000000 1.000000
1.885230
Using 1/c_max^2 weight in selection
# Total weight 1.009159 1.005889 1.005889 1.010348
1.004924 1.002757 1.002757 1.000000 1.000000
1.885230
* Correlation ratio 0.3146419944189401E-02
Summary at N_det = 387
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.51369453 -14.51087479 -14.51087473 -14.37801460 -14.34770684 -14.34703383 -14.34703354 -14.33689331 -14.33689326 -14.30144801
# Excit. (au) 0.00000000 0.00281975 0.00281981 0.13567993 0.16598770 0.16666071 0.16666099 0.17680122 0.17680128 0.21224652
# Excit. (eV) 0.00000000 0.07672931 0.07673084 3.69204042 4.51675706 4.53507060 4.53507844 4.81100826 4.81100967 5.77552427
# PT2 -0.04602742 0.00000000 -0.04894123 0.00000000 -0.04895067 0.00000000 -0.04304293 0.00000000 -0.04160636 0.00000000 -0.04212833 0.00000000 -0.04212826 0.00000000 -0.05231447 0.00000000 -0.05231993 0.00000000 -0.04179981 0.00000000
# rPT2 -0.04554792 0.00000000 -0.04819911 0.00000000 -0.04820840 0.00000000 -0.04240942 0.00000000 -0.04133264 0.00000000 -0.04175389 0.00000000 -0.04175382 0.00000000 -0.05146461 0.00000000 -0.05146997 0.00000000 -0.04135838 0.00000000
#
# E+PT2 -14.55972195 0.00000000 -14.55981601 0.00000000 -14.55982540 0.00000000 -14.42105753 0.00000000 -14.38931319 0.00000000 -14.38916216 0.00000000 -14.38916180 0.00000000 -14.38920778 0.00000000 -14.38921318 0.00000000 -14.34324782 0.00000000
# E+rPT2 -14.55924245 0.00000000 -14.55907389 0.00000000 -14.55908313 0.00000000 -14.42042402 0.00000000 -14.38903948 0.00000000 -14.38878772 0.00000000 -14.38878736 0.00000000 -14.38835792 0.00000000 -14.38836323 0.00000000 -14.34280639 0.00000000
# Excit. (au) 0.00000000 0.00000000 -0.00009406 0.00000000 -0.00010345 0.00000000 0.13866442 0.00000000 0.17040876 0.00000000 0.17055979 0.00000000 0.17056015 0.00000000 0.17051417 0.00000000 0.17050877 0.00000000 0.21647413 0.00000000
# Excit. (eV) 0.00000000 0.00000000 -0.00255961 0.00000000 -0.00281494 0.00000000 3.77325241 0.00000000 4.63706026 0.00000000 4.64117017 0.00000000 4.64117998 0.00000000 4.63992864 0.00000000 4.63978168 0.00000000 5.89056339 0.00000000
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 387
N_states = 10
N_sop = 201
* State 1
< S^2 > = 2.00000000000000
E = -14.5136945343085
Variance = 0.625552109654436 +/- 0.000000000000000E+000
PT norm = 0.102602609831831 +/- 0.000000000000000E+000
PT2 = -4.602741520517817E-002 +/- 0.000000000000000E+000
rPT2 = -4.554791880251616E-002 +/- 0.000000000000000E+000
E+PT2 = -14.5597219495137 +/- 0.000000000000000E+000
E+rPT2 = -14.5592424531110 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000000000000
E = -14.5108747851557
Variance = 0.631406218625337 +/- 0.000000000000000E+000
PT norm = 0.124084583142856 +/- 0.000000000000000E+000
PT2 = -4.894122821132393E-002 +/- 0.000000000000000E+000
rPT2 = -4.819910733773624E-002 +/- 0.000000000000000E+000
E+PT2 = -14.5598160133671 +/- 0.000000000000000E+000
E+rPT2 = -14.5590738924935 +/- 0.000000000000000E+000
* State 3
< S^2 > = 2.00000000000000
E = -14.5108747291501
Variance = 0.631406207421982 +/- 0.000000000000000E+000
PT norm = 0.124084569568892 +/- 0.000000000000000E+000
PT2 = -4.895066736387318E-002 +/- 0.000000000000000E+000
rPT2 = -4.820840351952208E-002 +/- 0.000000000000000E+000
E+PT2 = -14.5598253965139 +/- 0.000000000000000E+000
E+rPT2 = -14.5590831326696 +/- 0.000000000000000E+000
* State 4
< S^2 > = 2.00000000000000
E = -14.3780146033201
Variance = 0.614583547240339 +/- 0.000000000000000E+000
PT norm = 0.122221096215995 +/- 0.000000000000000E+000
PT2 = -4.304293073187838E-002 +/- 0.000000000000000E+000
rPT2 = -4.240941898543409E-002 +/- 0.000000000000000E+000
E+PT2 = -14.4210575340520 +/- 0.000000000000000E+000
E+rPT2 = -14.4204240223055 +/- 0.000000000000000E+000
* State 5
< S^2 > = 2.00000000000000
E = -14.3477068372651
Variance = 0.614131433552398 +/- 0.000000000000000E+000
PT norm = 8.137739893473506E-002 +/- 0.000000000000000E+000
PT2 = -4.160635584391863E-002 +/- 0.000000000000000E+000
rPT2 = -4.133263948838307E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3893131931091 +/- 0.000000000000000E+000
E+rPT2 = -14.3890394767535 +/- 0.000000000000000E+000
* State 6
< S^2 > = 2.00000000000000
E = -14.3470338275863
Variance = 0.614467338825494 +/- 0.000000000000000E+000
PT norm = 9.469779000509780E-002 +/- 0.000000000000000E+000
PT2 = -4.212832919773134E-002 +/- 0.000000000000000E+000
rPT2 = -4.175389399538049E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3891621567840 +/- 0.000000000000000E+000
E+rPT2 = -14.3887877215817 +/- 0.000000000000000E+000
* State 7
< S^2 > = 2.00000000000000
E = -14.3470335393629
Variance = 0.614467298375141 +/- 0.000000000000000E+000
PT norm = 9.469761745654841E-002 +/- 0.000000000000000E+000
PT2 = -4.212825704458226E-002 +/- 0.000000000000000E+000
rPT2 = -4.175382383590939E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3891617964075 +/- 0.000000000000000E+000
E+rPT2 = -14.3887873631989 +/- 0.000000000000000E+000
* State 8
< S^2 > = 2.00000000000000
E = -14.3368933093409
Variance = 0.637144158997387 +/- 0.000000000000000E+000
PT norm = 0.128504946571171 +/- 0.000000000000000E+000
PT2 = -5.231447272042569E-002 +/- 0.000000000000000E+000
rPT2 = -5.146461077455083E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3892077820614 +/- 0.000000000000000E+000
E+rPT2 = -14.3883579201155 +/- 0.000000000000000E+000
* State 9
< S^2 > = 2.00000000000000
E = -14.3368932573901
Variance = 0.637144147660626 +/- 0.000000000000000E+000
PT norm = 0.128505039546618 +/- 0.000000000000000E+000
PT2 = -5.231992557853993E-002 +/- 0.000000000000000E+000
rPT2 = -5.146997383966821E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3892131829686 +/- 0.000000000000000E+000
E+rPT2 = -14.3883632312298 +/- 0.000000000000000E+000
* State 10
< S^2 > = 2.00000000000000
E = -14.3014480133445
Variance = 0.613450344298344 +/- 0.000000000000000E+000
PT norm = 0.103311719196637 +/- 0.000000000000000E+000
PT2 = -4.179980720118593E-002 +/- 0.000000000000000E+000
rPT2 = -4.135837637431398E-002 +/- 0.000000000000000E+000
E+PT2 = -14.3432478205457 +/- 0.000000000000000E+000
E+rPT2 = -14.3428063897189 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 2.819749152768836E-003 7.672931262498497E-002
Delta E = 2.819805158440047E-003 7.673083661751848E-002
Delta E = 0.135679930988422 3.69204041839125
Delta E = 0.165987697043379 4.51675706182465
Delta E = 0.166660706722205 4.53507059513861
Delta E = 0.166660994945564 4.53507843809878
Delta E = 0.176801224967585 4.81100825926209
Delta E = 0.176801276918425 4.81100967291700
Delta E = 0.212246520963962 5.77552426768807
-----
Variational + perturbative Energy difference (au | eV)
Delta E = -9.406385337770717E-005 -2.559608823870629E-003
Delta E = -1.034470002557464E-004 -2.814937355312605E-003
Delta E = 0.138664415461721 3.77325240916401
Delta E = 0.170408756404638 4.63706026167863
Delta E = 0.170559792729651 4.64117017102580
Delta E = 0.170560153106160 4.64117997737393
Delta E = 0.170514167452337 4.63992864350795
Delta E = 0.170508766545063 4.63978167727789
Delta E = 0.216474128967954 5.89056338592865
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 1.685606175484480E-004 4.586769822214641E-003
Delta E = 1.593204414338176E-004 4.335331724923891E-003
Delta E = 0.138818430805504 3.77744338177253
Delta E = 0.170202976357512 4.63146069919542
Delta E = 0.170454731529340 4.63831130903254
Delta E = 0.170455089912171 4.63832106112990
Delta E = 0.170884532995550 4.65000680720660
Delta E = 0.170879221881273 4.64986228436940
Delta E = 0.216436063392164 5.88952756844746
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.648705 GB ] [ VIRT MEM : 5.577473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.092610 s ] [ CPU TIME: 341.995940 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.3917345665794
Vee = 4.37620049074009
Vecp = 0.000000000000000E+000
T = 14.5018395415308
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.5101581398696
Vee = 4.43482320251157
Vecp = 0.000000000000000E+000
T = 14.5644601522023
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.5101574419785
Vee = 4.43482285894849
Vecp = 0.000000000000000E+000
T = 14.5644598538800
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -32.4407380564989
Vee = 3.77248847762872
Vecp = 0.000000000000000E+000
T = 14.2902349755501
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.2651116124900
Vee = 3.67266957786565
Vecp = 0.000000000000000E+000
T = 14.2447351973593
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.2622761455398
Vee = 3.67156932212075
Vecp = 0.000000000000000E+000
T = 14.2436729958327
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.2622731556471
Vee = 3.67156754931409
Vecp = 0.000000000000000E+000
T = 14.2436720669701
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.9584300062117
Vee = 4.30121096412609
Vecp = 0.000000000000000E+000
T = 14.3203257327447
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.9584294228183
Vee = 4.30121067094552
Vecp = 0.000000000000000E+000
T = 14.3203254944827
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.4977200447029
Vee = 3.85196806563586
Vecp = 0.000000000000000E+000
T = 14.3443039657225
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.669586 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.121510 s ] [ CPU TIME: 342.754970 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.669586 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.131591 s ] [ CPU TIME: 343.015136 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.669598 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.136461 s ] [ CPU TIME: 343.143917 s ] <<<<< ..
* Number of unique alpha determinants 688
* Number of unique beta determinants 65
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.670143 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.192807 s ] [ CPU TIME: 344.680582 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.670143 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.193997 s ] [ CPU TIME: 344.712931 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.670143 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.195026 s ] [ CPU TIME: 344.740588 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.670372 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.196016 s ] [ CPU TIME: 344.767320 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.670372 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.196268 s ] [ CPU TIME: 344.774270 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 1612
* Number of threads for diagonalization 28
* Memory(Gb) 0.3711529448628426E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.5136945343 2.000000 0.918E-02 -14.5108747852 2.000000 0.142E-01 -14.5108747292 2.000000 0.142E-01 -14.3780146033 2.000000 0.136E-01 -14.3477068373 2.000000 0.604E-02 -14.3470338276 2.000000 0.834E-02 -14.3470335394 2.000000 0.835E-02 -14.3368933093 2.000000 0.154E-01 -14.3368932574 2.000000 0.154E-01 -14.3014480133 2.000000 0.958E-02
1 -14.5445663456 2.000000 0.119E-03 -14.5439665138 2.000000 0.304E-03 -14.5439446162 2.000000 0.320E-03 -14.4080890241 2.000000 0.815E-04 -14.3769418263 2.000000 0.106E-03 -14.3766318827 2.000000 0.335E-03 -14.3766063433 2.000000 0.338E-03 -14.3727367374 2.000000 0.627E-03 -14.3727366696 2.000000 0.627E-03 -14.3304614875 2.000000 0.838E-04
2 -14.5457315812 2.000000 0.463E-05 -14.5452436164 2.000000 0.409E-05 -14.5452435374 2.000000 0.435E-05 -14.4091901223 2.000000 0.337E-05 -14.3780736275 2.000000 0.676E-05 -14.3778598235 2.000000 0.571E-05 -14.3778342389 2.000000 0.538E-05 -14.3743215309 2.000000 0.281E-04 -14.3743205712 2.000000 0.295E-04 -14.3315527109 2.000000 0.286E-05
3 -14.5457911359 2.000000 0.425E-06 -14.5452997848 2.000000 0.185E-06 -14.5452997262 2.000000 0.194E-06 -14.4092424230 2.000000 0.147E-06 -14.3781323857 2.000000 0.947E-06 -14.3779165528 2.000000 0.180E-06 -14.3778895957 2.000000 0.187E-06 -14.3744103664 2.000000 0.216E-05 -14.3744102569 2.000000 0.223E-05 -14.3316041293 2.000000 0.127E-06
4 -14.5457941206 2.000000 0.361E-07 -14.5453019176 2.000000 0.106E-07 -14.5453018869 2.000000 0.943E-08 -14.4092443869 2.000000 0.756E-08 -14.3781376187 2.000000 0.468E-06 -14.3779187765 2.000000 0.119E-07 -14.3778917463 2.000000 0.151E-07 -14.3744145737 2.000000 0.250E-06 -14.3744145035 2.000000 0.261E-06 -14.3316060636 2.000000 0.836E-08
5 -14.5457943247 2.000000 0.531E-08 -14.5453020008 2.000000 0.529E-09 -14.5453019675 2.000000 0.395E-09 -14.4092444543 2.000000 0.601E-09 -14.3781400468 2.000000 0.166E-06 -14.3779188662 2.000000 0.685E-09 -14.3778918486 2.000000 0.856E-09 -14.3744149888 2.000000 0.281E-07 -14.3744149223 2.000000 0.315E-07 -14.3316061476 2.000000 0.430E-09
6 -14.5457943550 2.000000 0.404E-09 -14.5453020036 2.000000 0.277E-10 -14.5453019699 2.000000 0.148E-10 -14.4092444568 2.000000 0.274E-10 -14.3781406046 2.000000 0.562E-08 -14.3779188710 2.000000 0.267E-10 -14.3778918542 2.000000 0.250E-10 -14.3744150789 2.000000 0.616E-08 -14.3744150173 2.000000 0.868E-08 -14.3316061522 2.000000 0.129E-10
7 -14.5457943575 2.000000 0.710E-11 -14.5453020037 2.000000 0.926E-12 -14.5453019700 2.000000 0.405E-12 -14.4092444569 2.000000 0.162E-11 -14.3781406238 2.000000 0.204E-09 -14.3779188712 2.000000 0.141E-11 -14.3778918544 2.000000 0.185E-11 -14.3744150941 2.000000 0.468E-09 -14.3744150372 2.000000 0.556E-09 -14.3316061524 2.000000 0.467E-12
8 -14.5457943575 2.000000 0.290E-12 -14.5453020037 2.000000 0.168E-13 -14.5453019700 2.000000 0.143E-13 -14.4092444569 2.000000 0.685E-13 -14.3781406244 2.000000 0.366E-11 -14.3779188712 2.000000 0.254E-13 -14.3778918544 2.000000 0.268E-13 -14.3744150949 2.000000 0.629E-11 -14.3744150384 2.000000 0.147E-10 -14.3316061524 2.000000 0.906E-14
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.649017 GB ] [ VIRT MEM : 5.496017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.562051 s ] [ CPU TIME: 354.962610 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.640343 GB ] [ VIRT MEM : 5.484474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.562693 s ] [ CPU TIME: 354.981204 s ] <<<<< ..
* Energy of state 1 -14.54579435754554
* S^2 of state 1 1.999999941419980
* Energy of state 2 -14.54530200373645
* S^2 of state 2 2.000000038597510
* Energy of state 3 -14.54530196996017
* S^2 of state 3 2.000000017984691
* Energy of state 4 -14.40924445691002
* S^2 of state 4 1.999999958184756
* Energy of state 5 -14.37814062438735
* S^2 of state 5 2.000000004548999
* Energy of state 6 -14.37791887120115
* S^2 of state 6 2.000000058675005
* Energy of state 7 -14.37789185444325
* S^2 of state 7 2.000000029934730
* Energy of state 8 -14.37441509487169
* S^2 of state 8 2.000000016597173
* Energy of state 9 -14.37441503835776
* S^2 of state 9 2.000000022906176
* Energy of state 10 -14.33160615236114
* S^2 of state 10 1.999999962875139
* Saved determinants 1612
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.682268 s ] [ CPU TIME: 357.980788 s ] <<<<< ..
* Number of generators 1428
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.006787 1.041200 1.041200 1.009961
1.000387 1.000000 1.000001 1.003274 1.003273
1.823763
.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.688306 s ] [ CPU TIME: 358.149674 s ] <<<<< ..
* Number of selectors 1428
* pt2_n_tasks_max 1
* PT2 Energy denominator -14.54579435754554
* PT2 Energy denominator -14.54530200373645
* PT2 Energy denominator -14.54530196996017
* PT2 Energy denominator -14.40924445691002
* PT2 Energy denominator -14.37814062438735
* PT2 Energy denominator -14.37791887120115
* PT2 Energy denominator -14.37789185444325
* PT2 Energy denominator -14.37441509487169
* PT2 Energy denominator -14.37441503835776
* PT2 Energy denominator -14.33160615236114
.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.694150 s ] [ CPU TIME: 358.312996 s ] <<<<< ..
* Number of generators 266
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.694399 s ] [ CPU TIME: 358.319960 s ] <<<<< ..
* Number of selectors 266
* pt2_n_tasks_max 1
* Number of tasks 266
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3320024840533733E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
265 -14.552110 0.00 0.056496 0.00 411.645204 0.00 0.3936
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.636093 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.138571 s ] [ CPU TIME: 370.117281 s ] <<<<< ..
* Number of generators 460
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.636093 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.138816 s ] [ CPU TIME: 370.124212 s ] <<<<< ..
* Number of selectors 460
* pt2_n_tasks_max 1
* Number of tasks 460
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3338906988501548E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
459 -14.551891 0.00 0.060325 0.00 0.000996 0.00 0.4871
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.636196 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.689180 s ] [ CPU TIME: 384.617331 s ] <<<<< ..
* Number of generators 461
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.636196 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.689439 s ] [ CPU TIME: 384.624697 s ] <<<<< ..
* Number of selectors 461
* pt2_n_tasks_max 1
* Number of tasks 461
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3339004319161177E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
460 -14.551895 0.00 0.060325 0.00 0.000996 0.00 0.4839
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.209689 s ] [ CPU TIME: 398.283448 s ] <<<<< ..
* Number of generators 273
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.209946 s ] [ CPU TIME: 398.290729 s ] <<<<< ..
* Number of selectors 273
* pt2_n_tasks_max 1
* Number of tasks 273
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3320706155151129E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
272 -14.414318 0.00 0.048163 0.00 0.001303 0.00 0.3185
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.557437 s ] [ CPU TIME: 407.412201 s ] <<<<< ..
* Number of generators 251
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.557700 s ] [ CPU TIME: 407.419632 s ] <<<<< ..
* Number of selectors 251
* pt2_n_tasks_max 1
* Number of tasks 251
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3318564880639314E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
250 -14.382353 0.00 0.041710 0.00 0.000561 0.00 0.3185
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.636829 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.913546 s ] [ CPU TIME: 416.605965 s ] <<<<< ..
* Number of generators 377
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.636829 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.913815 s ] [ CPU TIME: 416.613541 s ] <<<<< ..
* Number of selectors 377
* pt2_n_tasks_max 1
* Number of tasks 377
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3330828543752432E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
376 -14.382277 0.00 0.042270 0.00 0.000590 0.00 0.3917
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.636837 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.356732 s ] [ CPU TIME: 428.458399 s ] <<<<< ..
* Number of generators 373
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.636837 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.356997 s ] [ CPU TIME: 428.465897 s ] <<<<< ..
* Number of selectors 373
* pt2_n_tasks_max 1
* Number of tasks 373
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3330439221113921E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
372 -14.382234 0.00 0.042741 0.00 0.000592 0.00 0.4371
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.837676 s ] [ CPU TIME: 441.343005 s ] <<<<< ..
* Number of generators 309
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.837935 s ] [ CPU TIME: 441.350316 s ] <<<<< ..
* Number of selectors 309
* pt2_n_tasks_max 1
* Number of tasks 309
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3324210058897734E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
308 -14.380640 0.00 0.057125 0.00 0.000941 0.00 0.3861
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.264313 s ] [ CPU TIME: 452.791594 s ] <<<<< ..
* Number of generators 309
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.264571 s ] [ CPU TIME: 452.798898 s ] <<<<< ..
* Number of selectors 309
* pt2_n_tasks_max 1
* Number of tasks 309
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3324210058897734E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
308 -14.380645 0.00 0.057125 0.00 0.000941 0.00 0.4176
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.718416 s ] [ CPU TIME: 465.045171 s ] <<<<< ..
* Number of generators 310
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.718674 s ] [ CPU TIME: 465.052193 s ] <<<<< ..
* Number of selectors 310
* pt2_n_tasks_max 1
* Number of tasks 310
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3324307389557361E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
309 -14.337548 0.00 0.051950 0.00 0.001661 0.00 0.3124
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
411.645204191083 -1.434845387920110E-002 -7.610572879596227E-002
-4.633738870041881E-003 1.446071273198434E-004 -8.224738606409054E-003
1.812168722664730E-003 0.000000000000000E+000 -2.087651817145997E-009
3.233535620524220E-002
-1.434845387920110E-002 9.959503161579865E-004 -1.259758597354973E-009
0.000000000000000E+000 -7.884396708032490E-012 -7.809955955587094E-005
-1.753298759497106E-004 0.000000000000000E+000 0.000000000000000E+000
-2.427425640406725E-011
-7.610572879596227E-002 -1.259758597354973E-009 9.959480672023834E-004
0.000000000000000E+000 -4.597848066001413E-010 -1.752961238668629E-004
7.811810941485257E-005 0.000000000000000E+000 0.000000000000000E+000
-1.686118232065469E-012
-4.633738870041881E-003 0.000000000000000E+000 0.000000000000000E+000
1.302633509425729E-003 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
5.258250660826196E-004
1.446071273198434E-004 -7.884396708032490E-012 -4.597848066001413E-010
0.000000000000000E+000 5.607318213952296E-004 -4.885352511369378E-011
1.518207480474377E-011 -2.586697880043085E-012 -1.147681322330369E-009
0.000000000000000E+000
-8.224738606409054E-003 -7.809955955587094E-005 -1.752961238668629E-004
0.000000000000000E+000 -4.885352511369378E-011 5.896394975008023E-004
5.613268286153331E-010 0.000000000000000E+000 0.000000000000000E+000
-2.271141169237051E-011
1.812168722664730E-003 -1.753298759497106E-004 7.811810941485257E-005
0.000000000000000E+000 1.518207480474377E-011 5.613268286153331E-010
5.919140543611932E-004 0.000000000000000E+000 0.000000000000000E+000
8.564611692933448E-012
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -2.586697880043085E-012 0.000000000000000E+000
0.000000000000000E+000 9.406626447878959E-004 -6.711348655655545E-010
-5.127030206306707E-010
-2.087651817145997E-009 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -1.147681322330369E-009 0.000000000000000E+000
0.000000000000000E+000 -6.711348655655545E-010 9.406624023862310E-004
1.343242284814918E-009
3.233535620524220E-002 -2.427425640406725E-011 -1.686118232065469E-012
5.258250660826196E-004 0.000000000000000E+000 -2.271141169237051E-011
8.564611692933448E-012 -5.127030206306707E-010 1.343242284814918E-009
1.661194585054756E-003
-------
.. >>>>> [ RES MEM : 2.634682 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.065416 s ] [ CPU TIME: 474.113206 s ] <<<<< ..
* Number of generators 1428
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.006787 1.041200 1.041200 1.009961
1.000387 1.000000 1.000001 1.003274 1.003273
1.823763
.. >>>>> [ RES MEM : 2.634682 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.070781 s ] [ CPU TIME: 474.263151 s ] <<<<< ..
* Number of selectors 1428
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.006787 1.041200 1.041200 1.009961
1.000387 1.000000 1.000001 1.003274 1.003273
1.823763
* Correlation ratio 0.9995255359281815
Summary at N_det = 1612
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.54579436 -14.54530200 -14.54530197 -14.40924446 -14.37814062 -14.37791887 -14.37789185 -14.37441509 -14.37441504 -14.33160615
# Excit. (au) 0.00000000 0.00049235 0.00049239 0.13654990 0.16765373 0.16787549 0.16790250 0.17137926 0.17137932 0.21418821
# Excit. (eV) 0.00000000 0.01339763 0.01339855 3.71571351 4.56209223 4.56812645 4.56886161 4.66346909 4.66347063 5.82836021
# PT2 -0.00631582 0.00000000 -0.00658861 0.00000000 -0.00659265 0.00000000 -0.00507331 0.00000000 -0.00421251 0.00000000 -0.00435816 0.00000000 -0.00434183 0.00000000 -0.00622514 0.00000000 -0.00623039 0.00000000 -0.00594186 0.00000000
# rPT2 -0.00001531 0.00000000 -0.00658205 0.00000000 -0.00658609 0.00000000 -0.00506671 0.00000000 -0.00421015 0.00000000 -0.00435560 0.00000000 -0.00433926 0.00000000 -0.00621929 0.00000000 -0.00622453 0.00000000 -0.00593200 0.00000000
#
# E+PT2 -14.55211018 0.00000000 -14.55189061 0.00000000 -14.55189462 0.00000000 -14.41431777 0.00000000 -14.38235314 0.00000000 -14.38227704 0.00000000 -14.38223368 0.00000000 -14.38064024 0.00000000 -14.38064543 0.00000000 -14.33754801 0.00000000
# E+rPT2 -14.54580966 0.00000000 -14.55188406 0.00000000 -14.55188806 0.00000000 -14.41431117 0.00000000 -14.38235077 0.00000000 -14.38227447 0.00000000 -14.38223111 0.00000000 -14.38063438 0.00000000 -14.38063957 0.00000000 -14.33753816 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.00021956 0.00000000 0.00021555 0.00000000 0.13779241 0.00000000 0.16975704 0.00000000 0.16983314 0.00000000 0.16987649 0.00000000 0.17146994 0.00000000 0.17146475 0.00000000 0.21456216 0.00000000
# Excit. (eV) 0.00000000 0.00000000 0.00597465 0.00000000 0.00586549 0.00000000 3.74952391 0.00000000 4.61932615 0.00000000 4.62139692 0.00000000 4.62257668 0.00000000 4.66593656 0.00000000 4.66579530 0.00000000 5.83853616 0.00000000
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 1612
N_states = 10
N_sop = 700
* State 1
< S^2 > = 1.99999994141998
E = -14.5457943575455
Variance = 5.649588016577869E-002 +/- 0.000000000000000E+000
PT norm = 20.2890414803431 +/- 0.000000000000000E+000
PT2 = -6.315818036497153E-003 +/- 0.000000000000000E+000
rPT2 = -1.530568627079571E-005 +/- 0.000000000000000E+000
E+PT2 = -14.5521101755820 +/- 0.000000000000000E+000
E+rPT2 = -14.5458096632318 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000003859751
E = -14.5453020037365
Variance = 6.032516064422925E-002 +/- 0.000000000000000E+000
PT norm = 3.155868051991380E-002 +/- 0.000000000000000E+000
PT2 = -6.588607670984764E-003 +/- 0.000000000000000E+000
rPT2 = -6.582052273941563E-003 +/- 0.000000000000000E+000
E+PT2 = -14.5518906114074 +/- 0.000000000000000E+000
E+rPT2 = -14.5518840560104 +/- 0.000000000000000E+000
* State 3
< S^2 > = 2.00000001798469
E = -14.5453019699602
Variance = 6.032508859261228E-002 +/- 0.000000000000000E+000
PT norm = 3.155864488856237E-002 +/- 0.000000000000000E+000
PT2 = -6.592652893604806E-003 +/- 0.000000000000000E+000
rPT2 = -6.586093486526485E-003 +/- 0.000000000000000E+000
E+PT2 = -14.5518946228538 +/- 0.000000000000000E+000
E+rPT2 = -14.5518880634467 +/- 0.000000000000000E+000
* State 4
< S^2 > = 1.99999995818476
E = -14.4092444569100
Variance = 4.816255971242855E-002 +/- 0.000000000000000E+000
PT norm = 3.609201448278731E-002 +/- 0.000000000000000E+000
PT2 = -5.073309303960077E-003 +/- 0.000000000000000E+000
rPT2 = -5.066709238723200E-003 +/- 0.000000000000000E+000
E+PT2 = -14.4143177662140 +/- 0.000000000000000E+000
E+rPT2 = -14.4143111661487 +/- 0.000000000000000E+000
* State 5
< S^2 > = 2.00000000454900
E = -14.3781406243873
Variance = 4.170978474717282E-002 +/- 0.000000000000000E+000
PT norm = 2.367977663313633E-002 +/- 0.000000000000000E+000
PT2 = -4.212511078541687E-003 +/- 0.000000000000000E+000
rPT2 = -4.210150313288170E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3823531354659 +/- 0.000000000000000E+000
E+rPT2 = -14.3823507747006 +/- 0.000000000000000E+000
* State 6
< S^2 > = 2.00000005867501
E = -14.3779188712012
Variance = 4.227016286400558E-002 +/- 0.000000000000000E+000
PT norm = 2.428249364255661E-002 +/- 0.000000000000000E+000
PT2 = -4.358164914432735E-003 +/- 0.000000000000000E+000
rPT2 = -4.355596682593494E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3822770361156 +/- 0.000000000000000E+000
E+rPT2 = -14.3822744678837 +/- 0.000000000000000E+000
* State 7
< S^2 > = 2.00000002993473
E = -14.3778918544432
Variance = 4.274093917228629E-002 +/- 0.000000000000000E+000
PT norm = 2.432928388508781E-002 +/- 0.000000000000000E+000
PT2 = -4.341826189621202E-003 +/- 0.000000000000000E+000
rPT2 = -4.339257721990061E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3822336806329 +/- 0.000000000000000E+000
E+rPT2 = -14.3822311121652 +/- 0.000000000000000E+000
* State 8
< S^2 > = 2.00000001659717
E = -14.3744150948717
Variance = 5.712492096812007E-002 +/- 0.000000000000000E+000
PT norm = 3.067022407462808E-002 +/- 0.000000000000000E+000
PT2 = -6.225140339151582E-003 +/- 0.000000000000000E+000
rPT2 = -6.219290085291249E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3806402352108 +/- 0.000000000000000E+000
E+rPT2 = -14.3806343849570 +/- 0.000000000000000E+000
* State 9
< S^2 > = 2.00000002290618
E = -14.3744150383578
Variance = 5.712485340370399E-002 +/- 0.000000000000000E+000
PT norm = 3.067022012288518E-002 +/- 0.000000000000000E+000
PT2 = -6.230387919610069E-003 +/- 0.000000000000000E+000
rPT2 = -6.224532735693180E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3806454262774 +/- 0.000000000000000E+000
E+rPT2 = -14.3806395710935 +/- 0.000000000000000E+000
* State 10
< S^2 > = 1.99999996287514
E = -14.3316061523611
Variance = 5.195003311103634E-002 +/- 0.000000000000000E+000
PT norm = 4.075775490694692E-002 +/- 0.000000000000000E+000
PT2 = -5.941858689362830E-003 +/- 0.000000000000000E+000
rPT2 = -5.932004475649361E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3375480110505 +/- 0.000000000000000E+000
E+rPT2 = -14.3375381568368 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 4.923538090899626E-004 1.339763478700581E-002
Delta E = 4.923875853659609E-004 1.339855388664907E-002
Delta E = 0.136549900635519 3.71571350752429
Delta E = 0.167653733158195 4.56209223136366
Delta E = 0.167875486344386 4.56812644526956
Delta E = 0.167902503102296 4.56886160898501
Delta E = 0.171379262673851 4.66346909271306
Delta E = 0.171379319187784 4.66347063053611
Delta E = 0.214188205184403 5.82836020716265
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 2.195641746031429E-004 5.974647843347527E-003
Delta E = 2.155527282590997E-004 5.865490785774440E-003
Delta E = 0.137792409368057 3.74952390547567
Delta E = 0.169757040116151 4.61932615125503
Delta E = 0.169833139466451 4.62139692086017
Delta E = 0.169876494949172 4.62257668409708
Delta E = 0.171469940371197 4.66593655950207
Delta E = 0.171464749304672 4.66579530333186
Delta E = 0.214562164531538 5.83853616328527
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -6.074392778581205E-003 -0.165292711253070
Delta E = -6.078400214890129E-003 -0.165401759191987
Delta E = 0.131498497083066 3.57825776186319
Delta E = 0.163458888531177 4.44794465036922
Delta E = 0.163535195348063 4.45002106542992
Delta E = 0.163578551066576 4.45120083508305
Delta E = 0.165175278274830 4.49465001247482
Delta E = 0.165170092138361 4.49450889045833
Delta E = 0.208271506395024 5.66735856959771
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.3699786532167
Vee = 4.31682503299001
Vecp = 0.000000000000000E+000
T = 14.5073592626811
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.4017853059784
Vee = 4.33484535999536
Vecp = 0.000000000000000E+000
T = 14.5216379422466
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.4017854676298
Vee = 4.33484552132893
Vecp = 0.000000000000000E+000
T = 14.5216379763407
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -32.4970187663307
Vee = 3.72999837597624
Vecp = 0.000000000000000E+000
T = 14.3577759334445
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.3417551675692
Vee = 3.64207808728992
Vecp = 0.000000000000000E+000
T = 14.3215364558919
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.3425881556614
Vee = 3.64293115874877
Vecp = 0.000000000000000E+000
T = 14.3217381257115
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.3424987278599
Vee = 3.64299465271988
Vecp = 0.000000000000000E+000
T = 14.3216122206968
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.9481327058484
Vee = 4.22929062523706
Vecp = 0.000000000000000E+000
T = 14.3444269857397
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.9481316718554
Vee = 4.22929034595811
Vecp = 0.000000000000000E+000
T = 14.3444262875395
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.5350828986145
Vee = 3.80859498023223
Vecp = 0.000000000000000E+000
T = 14.3948817660211
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0455 -14.54580515
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0482 -14.55074693 -0.00494178 -0.13447277
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0482 -14.55074955 -0.00494441 -0.13454419
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0424 -14.41348177 0.13232338 3.60070404
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0413 -14.38159219 0.16421295 4.46846385
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0418 -14.38151590 0.16428925 4.47053986
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0418 -14.38147073 0.16433441 4.47176895
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0515 -14.37957273 0.16623242 4.52341625
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0515 -14.37957701 0.16622814 4.52329987
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0414 -14.33665601 0.20914914 5.69124008
=========== =================== =================== ===================
* Number of unique alpha determinants 1855
* Number of unique beta determinants 73
.. >>>>> [ RES MEM : 2.635944 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.220348 s ] [ CPU TIME: 478.422947 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 6326
* Number of threads for diagonalization 28
* Memory(Gb) 0.1044880747795105
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.5451414796 2.000006 0.289E-03 -14.5440745801 2.000146 0.458E-03 -14.5433686539 2.000120 0.494E-03 -14.4091392227 2.000011 0.352E-03 -14.3781390545 2.000000 0.326E-03 -14.3770124080 2.000073 0.444E-03 -14.3759017797 2.000072 0.554E-03 -14.3744150949 2.000000 0.310E-03 -14.3744150384 2.000000 0.310E-03 -14.3316056627 2.000000 0.385E-03
1 -14.5481077556 2.000006 0.161E-03 -14.5476375219 2.000001 0.297E-04 -14.5475566937 2.000005 0.315E-03 -14.4121195193 2.000001 0.283E-04 -14.3808493239 2.000000 0.499E-04 -14.3806463337 2.000004 0.167E-03 -14.3805974420 2.000002 0.356E-03 -14.3769763156 2.000000 0.120E-04 -14.3769756037 2.000000 0.106E-04 -14.3349259249 2.000000 0.232E-04
2 -14.5483128793 2.000001 0.228E-04 -14.5477539472 2.000000 0.226E-04 -14.5477327781 2.000000 0.773E-06 -14.4122461927 2.000000 0.186E-05 -14.3809664271 2.000000 0.395E-04 -14.3808010440 2.000000 0.218E-03 -14.3807959039 2.000000 0.508E-04 -14.3770375244 2.000000 0.226E-05 -14.3770374813 2.000000 0.236E-05 -14.3350561900 2.000000 0.491E-05
3 -14.5483342971 2.000000 0.586E-06 -14.5477735291 2.000000 0.361E-06 -14.5477368900 2.000000 0.410E-07 -14.4122517714 2.000000 0.351E-06 -14.3809719752 2.000000 0.739E-05 -14.3808097753 2.000000 0.175E-05 -14.3808082770 2.000000 0.426E-05 -14.3770414545 2.000000 0.685E-06 -14.3770414310 2.000000 0.114E-06 -14.3350633293 2.000000 0.135E-05
4 -14.5483373787 2.000000 0.445E-07 -14.5477760783 2.000000 0.296E-07 -14.5477371696 2.000000 0.274E-08 -14.4122522789 2.000000 0.596E-07 -14.3809725589 2.000000 0.469E-07 -14.3808104901 2.000000 0.894E-08 -14.3808100463 2.000000 0.534E-07 -14.3770417813 2.000000 0.188E-07 -14.3770417314 2.000000 0.639E-08 -14.3350645987 2.000000 0.215E-06
5 -14.5483377916 2.000000 0.138E-07 -14.5477763440 2.000000 0.266E-08 -14.5477371916 2.000000 0.385E-09 -14.4122524397 2.000000 0.128E-07 -14.3809726706 2.000000 0.901E-08 -14.3808105305 2.000000 0.894E-09 -14.3808102231 2.000000 0.254E-08 -14.3770418087 2.000000 0.544E-09 -14.3770417519 2.000000 0.564E-09 -14.3350649535 2.000000 0.501E-07
6 -14.5483379135 2.000000 0.820E-08 -14.5477763663 2.000000 0.236E-09 -14.5477371943 2.000000 0.355E-10 -14.4122525133 2.000000 0.441E-08 -14.3809727273 2.000000 0.536E-08 -14.3808105351 2.000000 0.101E-09 -14.3808102421 2.000000 0.194E-09 -14.3770418110 2.000000 0.157E-09 -14.3770417541 2.000000 0.203E-09 -14.3350651219 2.000000 0.177E-07
7 -14.5483379713 2.000000 0.217E-08 -14.5477763685 2.000000 0.301E-10 -14.5477371946 2.000000 0.489E-11 -14.4122525364 2.000000 0.492E-09 -14.3809727594 2.000000 0.123E-08 -14.3808105355 2.000000 0.108E-10 -14.3808102433 2.000000 0.203E-10 -14.3770418116 2.000000 0.458E-10 -14.3770417549 2.000000 0.448E-10 -14.3350651692 2.000000 0.170E-08
8 -14.5483379841 2.000000 0.206E-09 -14.5477763688 2.000000 0.316E-11 -14.5477371946 2.000000 0.414E-12 -14.4122525395 2.000000 0.536E-10 -14.3809727657 2.000000 0.208E-09 -14.3808105355 2.000000 0.133E-11 -14.3808102435 2.000000 0.246E-11 -14.3770418118 2.000000 0.619E-11 -14.3770417551 2.000000 0.511E-11 -14.3350651744 2.000000 0.115E-09
9 -14.5483379853 2.000000 0.121E-10 -14.5477763688 2.000000 0.204E-12 -14.5477371946 2.000000 0.166E-13 -14.4122525398 2.000000 0.219E-11 -14.3809727667 2.000000 0.939E-11 -14.3808105356 2.000000 0.638E-13 -14.3808102435 2.000000 0.139E-12 -14.3770418118 2.000000 0.565E-12 -14.3770417551 2.000000 0.513E-12 -14.3350651749 2.000000 0.781E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.759777 GB ] [ VIRT MEM : 5.676083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.774563 s ] [ CPU TIME: 521.929647 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.724754 GB ] [ VIRT MEM : 5.628746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.775428 s ] [ CPU TIME: 521.953917 s ] <<<<< ..
* Energy of state 1 -14.54833798529386
* S^2 of state 1 1.999999953845520
* Energy of state 2 -14.54777636878976
* S^2 of state 2 2.000000048546463
* Energy of state 3 -14.54773719458933
* S^2 of state 3 1.999999960225523
* Energy of state 4 -14.41225253976775
* S^2 of state 4 2.000000015114748
* Energy of state 5 -14.38097276665929
* S^2 of state 5 1.999999964169362
* Energy of state 6 -14.38081053555086
* S^2 of state 6 1.999999962951161
* Energy of state 7 -14.38081024348357
* S^2 of state 7 2.000000030438375
* Energy of state 8 -14.37704181182683
* S^2 of state 8 2.000000035074033
* Energy of state 9 -14.37704175513435
* S^2 of state 9 1.999999957831512
* Energy of state 10 -14.33506517486218
* S^2 of state 10 2.000000011222850
* Saved determinants 6326
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.697060 GB ] [ VIRT MEM : 5.599953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.023487 s ] [ CPU TIME: 527.607137 s ] <<<<< ..
* Number of generators 5534
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.006523 1.005211 1.005217 1.011302
1.000622 1.000000 1.000000 1.002779 1.002779
1.832631
.. >>>>> [ RES MEM : 2.697060 GB ] [ VIRT MEM : 5.599953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.031500 s ] [ CPU TIME: 527.831345 s ] <<<<< ..
* Number of selectors 5534
* pt2_n_tasks_max 1
* PT2 Energy denominator -14.54833798529386
* PT2 Energy denominator -14.54777636878976
* PT2 Energy denominator -14.54773719458933
* PT2 Energy denominator -14.41225253976775
* PT2 Energy denominator -14.38097276665929
* PT2 Energy denominator -14.38081053555086
* PT2 Energy denominator -14.38081024348357
* PT2 Energy denominator -14.37704181182683
* PT2 Energy denominator -14.37704175513435
* PT2 Energy denominator -14.33506517486218
.. >>>>> [ RES MEM : 2.707863 GB ] [ VIRT MEM : 5.608036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.049419 s ] [ CPU TIME: 528.332605 s ] <<<<< ..
* Number of generators 983
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.707863 GB ] [ VIRT MEM : 5.608036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.049677 s ] [ CPU TIME: 528.339855 s ] <<<<< ..
* Number of selectors 983
* pt2_n_tasks_max 1
* Number of tasks 983
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6467303041368723E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
982 -14.551821 0.00 0.025362 0.00 411.644911 0.00 0.7777
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.755070 GB ] [ VIRT MEM : 5.667076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.896142 s ] [ CPU TIME: 546.152052 s ] <<<<< ..
* Number of generators 1606
* Number of comb teeth 3
.. >>>>> [ RES MEM : 2.755070 GB ] [ VIRT MEM : 5.667076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.910073 s ] [ CPU TIME: 546.494542 s ] <<<<< ..
* Number of selectors 1606
* pt2_n_tasks_max 1
* Number of tasks 1606
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6527946002781392E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1427 -14.551828 0.122E-06 0.028738 0.182E-05 0.000697 0.872E-08 1.0001
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.768993 GB ] [ VIRT MEM : 5.678974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.978589 s ] [ CPU TIME: 568.625249 s ] <<<<< ..
* Number of generators 1546
* Number of comb teeth 3
.. >>>>> [ RES MEM : 2.768993 GB ] [ VIRT MEM : 5.678974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.003198 s ] [ CPU TIME: 569.265071 s ] <<<<< ..
* Number of selectors 1546
* pt2_n_tasks_max 1
* Number of tasks 1546
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6522106163203717E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1495 -14.551223 0.00 0.029402 0.00 0.000701 0.00 0.9805
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.777283 GB ] [ VIRT MEM : 5.675900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.037452 s ] [ CPU TIME: 591.129305 s ] <<<<< ..
* Number of generators 1294
* Number of comb teeth 2
.. >>>>> [ RES MEM : 2.777283 GB ] [ VIRT MEM : 5.675900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.061808 s ] [ CPU TIME: 591.689461 s ] <<<<< ..
* Number of selectors 1294
* pt2_n_tasks_max 1
* Number of tasks 1294
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6497575856745243E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1255 -14.414185 0.00 0.014148 0.00 0.000960 0.00 0.8270
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.766991 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.923203 s ] [ CPU TIME: 610.000714 s ] <<<<< ..
* Number of generators 946
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.766991 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.923460 s ] [ CPU TIME: 610.006632 s ] <<<<< ..
* Number of selectors 946
* pt2_n_tasks_max 1
* Number of tasks 946
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6463701806962491E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
945 -14.382201 0.00 0.010450 0.00 0.000241 0.00 0.6848
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.767998 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.662687 s ] [ CPU TIME: 626.031689 s ] <<<<< ..
* Number of generators 1653
* Number of comb teeth 3
.. >>>>> [ RES MEM : 2.767998 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.704057 s ] [ CPU TIME: 627.024502 s ] <<<<< ..
* Number of selectors 1653
* pt2_n_tasks_max 1
* Number of tasks 1653
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6532520543783904E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1443 -14.382111 0.740E-07 0.010761 0.106E-05 0.000260 0.546E-08 1.0002
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.769516 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.805920 s ] [ CPU TIME: 650.553208 s ] <<<<< ..
* Number of generators 1679
* Number of comb teeth 3
.. >>>>> [ RES MEM : 2.769516 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.824343 s ] [ CPU TIME: 650.996709 s ] <<<<< ..
* Number of selectors 1679
* pt2_n_tasks_max 1
* Number of tasks 1679
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6535051140934228E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1533 -14.382102 0.717E-07 0.010761 0.102E-05 0.000260 0.529E-08 1.0002
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.930559 s ] [ CPU TIME: 674.100459 s ] <<<<< ..
* Number of generators 946
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.930804 s ] [ CPU TIME: 674.107162 s ] <<<<< ..
* Number of selectors 946
* pt2_n_tasks_max 1
* Number of tasks 946
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6463701806962491E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
945 -14.380395 0.00 0.025965 0.00 0.000616 0.00 0.8489
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.823026 s ] [ CPU TIME: 697.793840 s ] <<<<< ..
* Number of generators 946
* Number of comb teeth 1
.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.823284 s ] [ CPU TIME: 697.800979 s ] <<<<< ..
* Number of selectors 946
* pt2_n_tasks_max 1
* Number of tasks 946
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6463701806962491E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
945 -14.380400 0.00 0.025965 0.00 0.000616 0.00 0.7956
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 2.768387 GB ] [ VIRT MEM : 5.662487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.657898 s ] [ CPU TIME: 719.999699 s ] <<<<< ..
* Number of generators 1373
* Number of comb teeth 3
.. >>>>> [ RES MEM : 2.768387 GB ] [ VIRT MEM : 5.662487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.679191 s ] [ CPU TIME: 720.592898 s ] <<<<< ..
* Number of selectors 1373
* pt2_n_tasks_max 1
* Number of tasks 1373
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.6505267959088087E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
1277 -14.337416 0.00 0.012606 0.00 0.001661 0.00 0.8611
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
411.644910683398 -7.646073306176558E-002 4.370990052738139E-005
3.128406160052573E-003 -1.628406372945012E-004 1.588393674526874E-003
-6.801387493485412E-003 4.908655084173179E-011 1.803433554351242E-009
0.137938265259206
-7.646073306176558E-002 6.974144673256837E-004 -4.089600129922344E-009
0.000000000000000E+000 1.062606868512562E-009 4.818308915773041E-005
-2.022320077693212E-004 0.000000000000000E+000 0.000000000000000E+000
-2.320289373298728E-011
4.370990052738139E-005 -4.089600129922344E-009 7.005849311544007E-004
0.000000000000000E+000 1.198901472544072E-010 -2.021935880877855E-004
-4.817488911250088E-005 0.000000000000000E+000 0.000000000000000E+000
2.369693434468171E-011
3.128406160052573E-003 0.000000000000000E+000 0.000000000000000E+000
9.597202784929395E-004 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
-5.212027397883863E-004
-1.628406372945012E-004 1.062606868512562E-009 1.198901472544072E-010
0.000000000000000E+000 2.405357207970312E-004 7.315920851548402E-009
-1.224567887190682E-008 -4.997508131617464E-011 -9.271028317532793E-010
0.000000000000000E+000
1.588393674526874E-003 4.818308915773041E-005 -2.021935880877855E-004
0.000000000000000E+000 7.315920851548402E-009 2.603469519787581E-004
-2.160421292357597E-009 0.000000000000000E+000 0.000000000000000E+000
6.202132570208651E-012
-6.801387493485412E-003 -2.022320077693212E-004 -4.817488911250088E-005
0.000000000000000E+000 -1.224567887190682E-008 -2.160421292357597E-009
2.603487310821536E-004 0.000000000000000E+000 0.000000000000000E+000
-1.435299768862318E-011
4.908655084173179E-011 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -4.997508131617464E-011 0.000000000000000E+000
0.000000000000000E+000 6.155743849676494E-004 -2.083595350742626E-010
5.220022935759364E-010
1.803433554351242E-009 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 -9.271028317532793E-010 0.000000000000000E+000
0.000000000000000E+000 -2.083595350742626E-010 6.155729517978955E-004
-4.250458262034797E-010
0.137938265259206 -2.320289373298728E-011 2.369693434468171E-011
-5.212027397883863E-004 0.000000000000000E+000 6.202132570208651E-012
-1.435299768862318E-011 5.220022935759364E-010 -4.250458262034797E-010
1.660702432512113E-003
-------
.. >>>>> [ RES MEM : 2.769897 GB ] [ VIRT MEM : 5.663986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.605033 s ] [ CPU TIME: 740.470743 s ] <<<<< ..
* Number of generators 5534
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.006523 1.005211 1.005217 1.011302
1.000622 1.000000 1.000000 1.002779 1.002779
1.832631
.. >>>>> [ RES MEM : 2.769897 GB ] [ VIRT MEM : 5.663986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.613611 s ] [ CPU TIME: 740.685194 s ] <<<<< ..
* Number of selectors 5534
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.006523 1.005211 1.005217 1.011302
1.000622 1.000000 1.000000 1.002779 1.002779
1.832631
* Correlation ratio 0.9997574241675578
Summary at N_det = 6326
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.54833799 -14.54777637 -14.54773719 -14.41225254 -14.38097277 -14.38081054 -14.38081024 -14.37704181 -14.37704176 -14.33506517
# Excit. (au) 0.00000000 0.00056162 0.00060079 0.13608545 0.16736522 0.16752745 0.16752774 0.17129617 0.17129623 0.21327281
# Excit. (eV) 0.00000000 0.01528237 0.01634835 3.70307504 4.55424135 4.55865588 4.55866383 4.66120812 4.66120966 5.80345104
# PT2 -0.00348296 0.00000000 -0.00405139 0.00000012 -0.00348549 0.00000000 -0.00193249 0.00000000 -0.00122803 0.00000000 -0.00130084 0.00000007 -0.00129130 0.00000007 -0.00335356 0.00000000 -0.00335852 0.00000000 -0.00235073 0.00000000
# rPT2 -0.00000844 0.00000000 -0.00404857 0.00000012 -0.00348305 0.00000000 -0.00193064 0.00000000 -0.00122774 0.00000000 -0.00130051 0.00000007 -0.00129097 0.00000007 -0.00335149 0.00000000 -0.00335646 0.00000000 -0.00234683 0.00000000
#
# E+PT2 -14.55182095 0.00000000 -14.55182776 0.00000012 -14.55122269 0.00000000 -14.41418503 0.00000000 -14.38220080 0.00000000 -14.38211138 0.00000007 -14.38210155 0.00000007 -14.38039537 0.00000000 -14.38040028 0.00000000 -14.33741590 0.00000000
# E+rPT2 -14.54834643 0.00000000 -14.55182494 0.00000012 -14.55122025 0.00000000 -14.41418318 0.00000000 -14.38220051 0.00000000 -14.38211104 0.00000007 -14.38210121 0.00000007 -14.38039331 0.00000000 -14.38039821 0.00000000 -14.33741200 0.00000000
# Excit. (au) 0.00000000 0.00000000 -0.00000681 0.00000012 0.00059826 0.00000000 0.13763592 0.00000000 0.16962015 0.00000000 0.16970957 0.00000007 0.16971940 0.00000007 0.17142558 0.00000000 0.17142067 0.00000000 0.21440505 0.00000000
# Excit. (eV) 0.00000000 0.00000000 -0.00018536 0.00000325 0.01627956 0.00000000 3.74526551 0.00000000 4.61560116 0.00000000 4.61803444 0.00000197 4.61830204 0.00000192 4.66472947 0.00000000 4.66459590 0.00000000 5.83426080 0.00000000
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 6326
N_states = 10
N_sop = 2312
* State 1
< S^2 > = 1.99999995384552
E = -14.5483379852939
Variance = 2.536186835317546E-002 +/- 0.000000000000000E+000
PT norm = 20.2890342471838 +/- 0.000000000000000E+000
PT2 = -3.482964613780056E-003 +/- 0.000000000000000E+000
rPT2 = -8.440585412799055E-006 +/- 0.000000000000000E+000
E+PT2 = -14.5518209499076 +/- 0.000000000000000E+000
E+rPT2 = -14.5483464258793 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000004854646
E = -14.5477763687898
Variance = 2.873758325919826E-002 +/- 1.776696976747156E-006
PT norm = 2.640860593302274E-002 +/- 1.614087666502693E-007
PT2 = -4.051392904861927E-003 +/- 1.194830525392743E-007
rPT2 = -4.048569374008521E-003 +/- 1.193997814043274E-007
E+PT2 = -14.5518277616946 +/- 1.194830525392743E-007
E+rPT2 = -14.5518249381638 +/- 1.193997814043274E-007
* State 3
< S^2 > = 1.99999996022552
E = -14.5477371945893
Variance = 2.940157213313386E-002 +/- 0.000000000000000E+000
PT norm = 2.646856496212820E-002 +/- 0.000000000000000E+000
PT2 = -3.485492878692223E-003 +/- 0.000000000000000E+000
rPT2 = -3.483052704453067E-003 +/- 0.000000000000000E+000
E+PT2 = -14.5512226874680 +/- 0.000000000000000E+000
E+rPT2 = -14.5512202472938 +/- 0.000000000000000E+000
* State 4
< S^2 > = 2.00000001511475
E = -14.4122525397678
Variance = 1.414838950016499E-002 +/- 0.000000000000000E+000
PT norm = 3.097935245438386E-002 +/- 0.000000000000000E+000
PT2 = -1.932493743198822E-003 +/- 0.000000000000000E+000
rPT2 = -1.930640868007308E-003 +/- 0.000000000000000E+000
E+PT2 = -14.4141850335110 +/- 0.000000000000000E+000
E+rPT2 = -14.4141831806358 +/- 0.000000000000000E+000
* State 5
< S^2 > = 1.99999996416936
E = -14.3809727666593
Variance = 1.045022550468293E-002 +/- 0.000000000000000E+000
PT norm = 1.550921406122925E-002 +/- 0.000000000000000E+000
PT2 = -1.228033997445823E-003 +/- 0.000000000000000E+000
rPT2 = -1.227738682436893E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3822008006567 +/- 0.000000000000000E+000
E+rPT2 = -14.3822005053417 +/- 0.000000000000000E+000
* State 6
< S^2 > = 1.99999996295116
E = -14.3808105355509
Variance = 1.076096733642125E-002 +/- 1.035171846117500E-006
PT norm = 1.613527043401375E-002 +/- 1.660328971879716E-007
PT2 = -1.300843882930841E-003 +/- 7.255366639393345E-008
rPT2 = -1.300505300339865E-003 +/- 7.253478218447927E-008
E+PT2 = -14.3821113794338 +/- 7.255366639393345E-008
E+rPT2 = -14.3821110408512 +/- 7.253478218447927E-008
* State 7
< S^2 > = 2.00000003043838
E = -14.3808102434836
Variance = 1.076132849810977E-002 +/- 1.010544238378230E-006
PT norm = 1.613532556480202E-002 +/- 1.613914091797329E-007
PT2 = -1.291301649729039E-003 +/- 7.068868618425327E-008
rPT2 = -1.290965548486620E-003 +/- 7.067028726463871E-008
E+PT2 = -14.3821015451333 +/- 7.068868618425327E-008
E+rPT2 = -14.3821012090321 +/- 7.067028726463871E-008
* State 8
< S^2 > = 2.00000003507403
E = -14.3770418118268
Variance = 2.596476668432249E-002 +/- 0.000000000000000E+000
PT norm = 2.481077155123656E-002 +/- 0.000000000000000E+000
PT2 = -3.353557354418637E-003 +/- 0.000000000000000E+000
rPT2 = -3.351494260400568E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3803953691812 +/- 0.000000000000000E+000
E+rPT2 = -14.3803933060872 +/- 0.000000000000000E+000
* State 9
< S^2 > = 1.99999995783151
E = -14.3770417551343
Variance = 2.596475899764604E-002 +/- 0.000000000000000E+000
PT norm = 2.481074266921278E-002 +/- 0.000000000000000E+000
PT2 = -3.358522574574001E-003 +/- 0.000000000000000E+000
rPT2 = -3.356456430781325E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3804002777089 +/- 0.000000000000000E+000
E+rPT2 = -14.3803982115651 +/- 0.000000000000000E+000
* State 10
< S^2 > = 2.00000001122285
E = -14.3350651748622
Variance = 1.260649680838089E-002 +/- 0.000000000000000E+000
PT norm = 4.075171692716901E-002 +/- 0.000000000000000E+000
PT2 = -2.350727231394042E-003 +/- 0.000000000000000E+000
rPT2 = -2.346829845361159E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3374159020936 +/- 0.000000000000000E+000
E+rPT2 = -14.3374120047075 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 5.616165041075760E-004 1.528236945357603E-002
Delta E = 6.007907045333383E-004 1.634835415946755E-002
Delta E = 0.136085445526112 3.70307503532013
Delta E = 0.167365218634577 4.55424134822472
Delta E = 0.167527449743003 4.55865588326366
Delta E = 0.167527741810289 4.55866383082242
Delta E = 0.171296173467038 4.66120811934987
Delta E = 0.171296230159518 4.66120966203143
Delta E = 0.213272810431688 5.80345103746315
-----
Variational + perturbative Energy difference (au | eV)
Delta E = -6.811786973513929E-006 -1.853582371723825E-004
Delta E = 5.982624396219521E-004 1.627955654014952E-002
Delta E = 0.137635916396694 3.74526551316034
Delta E = 0.169620149250912 4.61560115962444
Delta E = 0.169709570473853 4.61803443599004
Delta E = 0.169719404774341 4.61830204104130
Delta E = 0.171425580726400 4.66472947161264
Delta E = 0.171420672198725 4.66459590371914
Delta E = 0.214405047814075 5.83426079796739
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -3.478512284488118E-003 -9.465517749486858E-002
Delta E = -2.873821414506901E-003 -7.820069438643208E-002
Delta E = 0.134163245243517 3.65076928100642
Delta E = 0.166145920537553 4.52106254408260
Delta E = 0.166235385028076 4.52349699781954
Delta E = 0.166245216847216 4.52376453534984
Delta E = 0.167953119792050 4.57023895980659
Delta E = 0.167948214314149 4.57010547490172
Delta E = 0.210934421171740 5.73982019980892
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.3636428741648
Vee = 4.31061810847800
Vecp = 0.000000000000000E+000
T = 14.5046867803930
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.3956355633602
Vee = 4.32856234492197
Vecp = 0.000000000000000E+000
T = 14.5192968496485
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.3954754757720
Vee = 4.32861856774825
Vecp = 0.000000000000000E+000
T = 14.5191197134344
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -32.4924219812300
Vee = 3.72501440507096
Vecp = 0.000000000000000E+000
T = 14.3551550363912
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.3409442061041
Vee = 3.63885522345190
Vecp = 0.000000000000000E+000
T = 14.3211162159929
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.3418279386786
Vee = 3.63964042628002
Vecp = 0.000000000000000E+000
T = 14.3213769768477
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.3418277292025
Vee = 3.63964043820786
Vecp = 0.000000000000000E+000
T = 14.3213770475111
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.9360198414007
Vee = 4.22291791517402
Vecp = 0.000000000000000E+000
T = 14.3360601143998
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.9360190608700
Vee = 4.22291764070844
Vecp = 0.000000000000000E+000
T = 14.3360596650273
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.5345534556951
Vee = 3.80166389341470
Vecp = 0.000000000000000E+000
T = 14.3978243874182
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0000 -14.55146535
-0.0455 -14.54707497
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0066 -14.55173047 -0.00026511 -0.00721406
-0.0482 -14.55096710 -0.00389213 -0.10591034
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0066 -14.55047065 0.00099471 0.02706738
-0.0482 -14.55067313 -0.00359816 -0.09791094
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0051 -14.41410439 0.13736097 3.73778371
-0.0424 -14.41370120 0.13337377 3.62928663
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0042 -14.38213865 0.16932671 4.60761625
-0.0413 -14.38180804 0.16526693 4.49714404
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0044 -14.38204147 0.16942388 4.61026046
-0.0418 -14.38172204 0.16535293 4.49948412
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0043 -14.38204619 0.16941916 4.61013197
-0.0418 -14.38169668 0.16537829 4.50017413
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0062 -14.38011157 0.17135379 4.66277593
-0.0515 -14.37971452 0.16736045 4.55411152
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0062 -14.38011575 0.17134960 4.66266198
-0.0515 -14.37971868 0.16735628 4.55399824
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0059 -14.33732943 0.21413593 5.82693768
-0.0414 -14.33689450 0.21018047 5.71930412
=========== =================== =================== ===================
* Number of unique alpha determinants 4791
* Number of unique beta determinants 87
.. >>>>> [ RES MEM : 2.771278 GB ] [ VIRT MEM : 5.663750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.161947 s ] [ CPU TIME: 755.928534 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 17923
* Number of threads for diagonalization 28
* Memory(Gb) 0.2703079879283905
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.5465449466 2.000116 0.102E-02 -14.5366623309 2.000464 0.153E-01 -14.4122375957 2.000001 0.937E-03 -14.3770388196 2.000000 0.491E-04 -14.3770361439 2.000000 0.493E-04 -14.3742496722 2.000398 0.624E-01 -14.3717310584 2.000272 0.104E-01 -14.3348551057 2.000027 0.130E-02 -14.2165252455 2.000005 0.291E+01 -14.2161952325 2.000015 0.155E+00
1 -14.5502969025 2.000011 0.443E-03 -14.5500842792 2.000019 0.686E-03 -14.5259541459 2.000554 0.938E+00 -14.4135151673 2.000000 0.281E-03 -14.3811813603 2.000015 0.261E-02 -14.3804014276 2.000036 0.112E+00 -14.3774461895 2.000000 0.102E-04 -14.3774461392 2.000000 0.970E-05 -14.3364666090 2.000003 0.835E-03 -14.2617506304 2.000010 0.104E+02
2 -14.5511617454 2.000003 0.727E-04 -14.5510086611 2.000002 0.603E-04 -14.5492679105 2.000044 0.548E-03 -14.4139505287 2.000000 0.111E-03 -14.3818812764 2.000003 0.615E-04 -14.3818015742 2.000005 0.629E-04 -14.3774640864 2.000000 0.142E-05 -14.3774639857 2.000000 0.206E-05 -14.3591655889 2.000033 0.336E-01 -14.3370871842 2.000001 0.475E-03
3 -14.5514233287 2.000001 0.180E-04 -14.5512815700 2.000001 0.249E-04 -14.5510330563 2.000005 0.112E-03 -14.4142044919 2.000000 0.312E-04 -14.3820873410 2.000001 0.178E-04 -14.3820338712 2.000001 0.295E-04 -14.3801384051 2.000003 0.547E-03 -14.3774651707 2.000000 0.149E-06 -14.3774650837 2.000000 0.677E-06 -14.3373308642 2.000001 0.576E-03
4 -14.5515063507 2.000000 0.491E-05 -14.5513956872 2.000000 0.774E-05 -14.5513432938 2.000001 0.201E-04 -14.4143022679 2.000000 0.560E-05 -14.3821687476 2.000000 0.502E-05 -14.3821337322 2.000001 0.799E-05 -14.3817463995 2.000000 0.716E-04 -14.3774652638 2.000000 0.448E-08 -14.3774652023 2.000000 0.307E-07 -14.3374055695 2.000000 0.442E-04
5 -14.5515399171 2.000000 0.192E-05 -14.5514465718 2.000000 0.520E-05 -14.5514403075 2.000000 0.692E-05 -14.4143354977 2.000000 0.226E-05 -14.3822079659 2.000000 0.166E-05 -14.3821844786 2.000000 0.379E-05 -14.3819922936 2.000000 0.273E-04 -14.3774652769 2.000000 0.124E-08 -14.3774652199 2.000000 0.170E-08 -14.3374307925 2.000000 0.744E-05
6 -14.5515514454 2.000000 0.893E-06 -14.5514828059 2.000000 0.358E-05 -14.5514811174 2.000000 0.298E-05 -14.4143534289 2.000000 0.113E-05 -14.3822202724 2.000000 0.953E-06 -14.3822036846 2.000000 0.208E-05 -14.3820992929 2.000000 0.141E-04 -14.3774652807 2.000000 0.470E-09 -14.3774652239 2.000000 0.459E-09 -14.3374417818 2.000000 0.190E-05
7 -14.5515572618 2.000000 0.377E-06 -14.5515084245 2.000000 0.187E-05 -14.5514990038 2.000000 0.105E-05 -14.4143602470 2.000000 0.368E-06 -14.3822260712 2.000000 0.444E-06 -14.3822149510 2.000000 0.829E-06 -14.3821624797 2.000000 0.413E-05 -14.3774652824 2.000000 0.163E-09 -14.3774652256 2.000000 0.115E-09 -14.3374466630 2.000000 0.580E-06
8 -14.5515598870 2.000000 0.117E-06 -14.5515192129 2.000000 0.587E-06 -14.5515048645 2.000000 0.216E-06 -14.4143619784 2.000000 0.921E-07 -14.3822290697 2.000000 0.114E-06 -14.3822191453 2.000000 0.198E-06 -14.3821849651 2.000000 0.172E-05 -14.3774652829 2.000000 0.351E-10 -14.3774652262 2.000000 0.186E-10 -14.3374493391 2.000000 0.411E-06
9 -14.5515606118 2.000000 0.297E-07 -14.5515221718 2.000000 0.113E-06 -14.5515059962 2.000000 0.422E-07 -14.4143624047 2.000000 0.316E-07 -14.3822298200 2.000000 0.198E-07 -14.3822201553 2.000000 0.399E-07 -14.3821950637 2.000000 0.824E-06 -14.3774652830 2.000000 0.467E-11 -14.3774652262 2.000000 0.287E-11 -14.3374511462 2.000000 0.215E-06
10 -14.5515608285 2.000000 0.709E-08 -14.5515227182 2.000000 0.204E-07 -14.5515061934 2.000000 0.649E-08 -14.4143625346 2.000000 0.987E-08 -14.3822299738 2.000000 0.500E-08 -14.3822203552 2.000000 0.872E-08 -14.3821987332 2.000000 0.159E-06 -14.3774652830 2.000000 0.109E-11 -14.3774652263 2.000000 0.592E-12 -14.3374521231 2.000000 0.118E-06
11 -14.5515608806 2.000000 0.139E-08 -14.5515228099 2.000000 0.329E-08 -14.5515062262 2.000000 0.972E-09 -14.4143625729 2.000000 0.233E-08 -14.3822300158 2.000000 0.147E-08 -14.3822203977 2.000000 0.164E-08 -14.3821995008 2.000000 0.224E-07 -14.3774652830 2.000000 0.206E-12 -14.3774652263 2.000000 0.122E-12 -14.3374525661 2.000000 0.344E-07
12 -14.5515608900 2.000000 0.231E-09 -14.5515228271 2.000000 0.490E-09 -14.5515062317 2.000000 0.236E-09 -14.4143625808 2.000000 0.304E-09 -14.3822300266 2.000000 0.406E-09 -14.3822204060 2.000000 0.363E-09 -14.3821996112 2.000000 0.284E-08 -14.3774652830 2.000000 0.327E-13 -14.3774652263 2.000000 0.181E-13 -14.3374526746 2.000000 0.486E-08
13 -14.5515608914 2.000000 0.380E-10 -14.5515228297 2.000000 0.623E-10 -14.5515062330 2.000000 0.574E-10 -14.4143625819 2.000000 0.437E-10 -14.3822300296 2.000000 0.115E-09 -14.3822204079 2.000000 0.710E-10 -14.3821996262 2.000000 0.412E-09 -14.3774652830 2.000000 0.449E-14 -14.3774652263 2.000000 0.271E-14 -14.3374526899 2.000000 0.694E-09
14 -14.5515608916 2.000000 0.625E-11 -14.5515228300 2.000000 0.702E-11 -14.5515062333 2.000000 0.733E-11 -14.4143625821 2.000000 0.684E-11 -14.3822300305 2.000000 0.254E-10 -14.3822204082 2.000000 0.982E-11 -14.3821996283 2.000000 0.610E-10 -14.3774652830 2.000000 0.518E-15 -14.3774652263 2.000000 0.327E-15 -14.3374526923 2.000000 0.122E-09
1 -14.5515608916 2.000000 0.203E-11 -14.5515228301 2.000000 0.178E-11 -14.5515062333 1.999999 0.146E-11 -14.4143625821 2.000001 0.460E-11 -14.3822300306 2.000000 0.137E-10 -14.3822204082 2.000000 0.416E-11 -14.3821996285 2.000000 0.486E-10 -14.3774652830 2.000000 0.181E-15 -14.3774652263 2.000000 0.983E-16 -14.3374526926 1.999999 0.133E-09
2 -14.5515608916 2.000000 0.470E-12 -14.5515228301 2.000000 0.512E-12 -14.5515062334 1.999999 0.381E-12 -14.4143625821 2.000001 0.425E-10 -14.3822300307 2.000000 0.930E-10 -14.3822204082 2.000000 0.272E-10 -14.3821996286 2.000000 0.331E-09 -14.3774652830 2.000000 0.106E-14 -14.3774652263 2.000000 0.820E-15 -14.3374526927 1.999999 0.951E-09
3 -14.5515608916 2.000000 0.189E-12 -14.5515228301 2.000000 0.759E-13 -14.5515062334 1.999999 0.838E-13 -14.4143625821 2.000001 0.348E-11 -14.3822300307 2.000000 0.918E-11 -14.3822204082 2.000000 0.474E-11 -14.3821996286 2.000000 0.258E-10 -14.3774652830 2.000000 0.130E-15 -14.3774652263 2.000000 0.108E-15 -14.3374526927 1.999999 0.163E-09
4 -14.5515608916 2.000000 0.500E-13 -14.5515228301 2.000000 0.267E-13 -14.5515062334 1.999999 0.404E-13 -14.4143625821 2.000001 0.107E-12 -14.3822300307 2.000000 0.588E-12 -14.3822204082 2.000000 0.831E-13 -14.3821996286 2.000000 0.443E-12 -14.3774652830 2.000000 0.430E-16 -14.3774652263 2.000000 0.323E-16 -14.3374526927 1.999999 0.323E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.090710 GB ] [ VIRT MEM : 6.016945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.692957 s ] [ CPU TIME: 1162.702361 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.962536 GB ] [ VIRT MEM : 5.888031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.694065 s ] [ CPU TIME: 1162.733486 s ] <<<<< ..
* Energy of state 1 -14.55156089163963
* S^2 of state 1 1.999999801773574
* Energy of state 2 -14.55152283007494
* S^2 of state 2 2.000000164554172
* Energy of state 3 -14.55150623335311
* S^2 of state 3 1.999998912080206
* Energy of state 4 -14.41436258210437
* S^2 of state 4 2.000000867254287
* Energy of state 5 -14.38223003068564
* S^2 of state 5 1.999999759118520
* Energy of state 6 -14.38222040822857
* S^2 of state 6 2.000000156307817
* Energy of state 7 -14.38219962856645
* S^2 of state 7 1.999999875859517
* Energy of state 8 -14.37746528302615
* S^2 of state 8 1.999999620092722
* Energy of state 9 -14.37746522625796
* S^2 of state 9 1.999999727363013
* Energy of state 10 -14.33745269273098
* S^2 of state 10 1.999999353229751
* Saved determinants 17923
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.873951 GB ] [ VIRT MEM : 5.800129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.199670 s ] [ CPU TIME: 1173.907322 s ] <<<<< ..
* Number of generators 16131
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.005372 1.018842 1.018844 1.013488
1.000000 1.000365 1.000366 1.000766 1.000766
1.838674
.. >>>>> [ RES MEM : 2.871616 GB ] [ VIRT MEM : 5.797791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.211582 s ] [ CPU TIME: 1174.240729 s ] <<<<< ..
* Number of selectors 16131
* pt2_n_tasks_max 2
* PT2 Energy denominator -14.55156089163963
* PT2 Energy denominator -14.55152283007494
* PT2 Energy denominator -14.55150623335311
* PT2 Energy denominator -14.41436258210437
* PT2 Energy denominator -14.38223003068564
* PT2 Energy denominator -14.38222040822857
* PT2 Energy denominator -14.38219962856645
* PT2 Energy denominator -14.37746528302615
* PT2 Energy denominator -14.37746522625796
* PT2 Energy denominator -14.33745269273098
.. >>>>> [ RES MEM : 2.896992 GB ] [ VIRT MEM : 5.823093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.247143 s ] [ CPU TIME: 1175.235790 s ] <<<<< ..
* Number of generators 3323
* Number of comb teeth 3
.. >>>>> [ RES MEM : 2.893410 GB ] [ VIRT MEM : 5.819359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.267107 s ] [ CPU TIME: 1175.779455 s ] <<<<< ..
* Number of selectors 3323
* pt2_n_tasks_max 1
* Number of tasks 3323
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1426605962589383
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551803 0.250E-04 0.002641 0.439E-03 0.000029 0.145E-05 2.0204
3229 -14.551822 0.00 0.003012 0.00 0.000030 0.00 2.9753
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.034695 GB ] [ VIRT MEM : 6.007072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.324190 s ] [ CPU TIME: 1243.341234 s ] <<<<< ..
* Number of generators 5826
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.034695 GB ] [ VIRT MEM : 6.007072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.339387 s ] [ CPU TIME: 1243.715124 s ] <<<<< ..
* Number of selectors 5826
* pt2_n_tasks_max 1
* Number of tasks 5826
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1450967826694250
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551829 0.128E-04 0.003603 0.226E-03 0.000032 0.822E-06 2.9811
3975 -14.551825 0.872E-07 0.003543 0.137E-05 0.000032 0.622E-08 3.9847
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.034622 GB ] [ VIRT MEM : 5.990746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.486796 s ] [ CPU TIME: 1340.032611 s ] <<<<< ..
* Number of generators 5737
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.034622 GB ] [ VIRT MEM : 5.990746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.505962 s ] [ CPU TIME: 1340.562996 s ] <<<<< ..
* Number of selectors 5737
* pt2_n_tasks_max 1
* Number of tasks 5737
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1450101583823562
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551835 0.109E-04 0.003846 0.188E-03 0.000035 0.713E-06 2.9004
3570 -14.551826 0.938E-07 0.003717 0.145E-05 0.000034 0.672E-08 3.9019
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.054005 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.557654 s ] [ CPU TIME: 1438.830348 s ] <<<<< ..
* Number of generators 2999
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.054005 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.576108 s ] [ CPU TIME: 1439.322888 s ] <<<<< ..
* Number of selectors 2999
* pt2_n_tasks_max 1
* Number of tasks 2999
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1423452449217439
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.414637 0.651E-05 0.003269 0.129E-03 0.000031 0.394E-06 1.5710
2931 -14.414642 0.00 0.003397 0.00 0.000031 0.00 2.2587
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.056015 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.929663 s ] [ CPU TIME: 1492.293702 s ] <<<<< ..
* Number of generators 3275
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.056015 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.958631 s ] [ CPU TIME: 1493.103949 s ] <<<<< ..
* Number of selectors 3275
* pt2_n_tasks_max 1
* Number of tasks 3275
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1426138775423169
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382390 0.154E-04 0.002155 0.255E-03 0.000014 0.104E-05 2.0611
3192 -14.382386 0.00 0.002115 0.00 0.000014 0.00 2.8439
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.063530 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.898987 s ] [ CPU TIME: 1562.372273 s ] <<<<< ..
* Number of generators 5588
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.063530 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.918674 s ] [ CPU TIME: 1562.838820 s ] <<<<< ..
* Number of selectors 5588
* pt2_n_tasks_max 1
* Number of tasks 5588
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1448651356995106
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382376 0.163E-04 0.002098 0.300E-03 0.000014 0.905E-06 2.9313
4548 -14.382385 0.674E-07 0.002202 0.102E-05 0.000015 0.467E-08 3.9314
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.064281 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.969080 s ] [ CPU TIME: 1656.655719 s ] <<<<< ..
* Number of generators 5391
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.064281 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.996079 s ] [ CPU TIME: 1657.305722 s ] <<<<< ..
* Number of selectors 5391
* pt2_n_tasks_max 1
* Number of tasks 5391
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1446733943000436
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382378 0.164E-04 0.002383 0.302E-03 0.000017 0.909E-06 2.7562
3820 -14.382387 0.745E-07 0.002494 0.111E-05 0.000018 0.523E-08 3.7564
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.884609 s ] [ CPU TIME: 1750.109372 s ] <<<<< ..
* Number of generators 2240
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.909742 s ] [ CPU TIME: 1750.813046 s ] <<<<< ..
* Number of selectors 2240
* pt2_n_tasks_max 1
* Number of tasks 2240
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1416065052151680
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380363 0.231E-04 0.020729 0.299E-03 0.000574 0.191E-05 1.1501
2168 -14.380362 0.00 0.020764 0.00 0.000574 0.00 2.0059
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.070881 GB ] [ VIRT MEM : 6.003433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.998935 s ] [ CPU TIME: 1801.295305 s ] <<<<< ..
* Number of generators 2240
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.070881 GB ] [ VIRT MEM : 6.003433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.017805 s ] [ CPU TIME: 1801.758669 s ] <<<<< ..
* Number of selectors 2240
* pt2_n_tasks_max 1
* Number of tasks 2240
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1416065052151680
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380368 0.231E-04 0.020729 0.299E-03 0.000574 0.191E-05 1.2073
2168 -14.380367 0.00 0.020764 0.00 0.000574 0.00 2.0875
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.076164 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.174812 s ] [ CPU TIME: 1854.277625 s ] <<<<< ..
* Number of generators 3501
* Number of comb teeth 4
.. >>>>> [ RES MEM : 3.076164 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.192783 s ] [ CPU TIME: 1854.757155 s ] <<<<< ..
* Number of selectors 3501
* pt2_n_tasks_max 1
* Number of tasks 3501
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.1428338746353984
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.337822 0.342E-04 0.004467 0.578E-03 0.000390 0.208E-05 1.5710
3334 -14.337826 0.00 0.004513 0.00 0.000390 0.00 2.3698
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.983859515822300E-005 2.936121237038814E-007 -1.536912039174862E-007
-2.733358258455200E-006 -2.538806476837316E-006 -6.683229485972580E-009
-2.040066505338995E-008 7.991818090823783E-011 8.191490298112577E-007
-4.462871597659683E-006
2.936121237038814E-007 3.199837072901362E-005 3.149186679926003E-009
1.667119701694640E-009 3.822007316598433E-010 4.692787342636665E-006
-4.131461594347238E-007 -2.260701556535243E-012 1.030261669864852E-013
1.822945234332936E-009
-1.536912039174862E-007 3.149186679926003E-009 3.440067838164157E-005
-4.097717568625755E-010 -1.800416554449302E-009 6.406429109297339E-007
4.996457095077131E-006 -3.257569570872196E-013 -2.181823828832420E-013
1.072477727407812E-010
-2.733358258455200E-006 1.667119701694640E-009 -4.097717568625755E-010
3.084205466098907E-005 6.943250621647785E-014 -3.180833457799457E-010
-7.462247050320289E-011 -3.138693083550671E-010 -8.066290919190781E-012
1.731527274259467E-005
-2.538806476837316E-006 3.822007316598433E-010 -1.800416554449302E-009
6.943250621647785E-014 1.402121811129425E-005 -1.400222402922142E-009
-8.642902660873868E-011 -3.168238209392180E-010 1.349825293504052E-009
3.687038611712617E-009
-6.683229485972580E-009 4.692787342636665E-006 6.406429109297339E-007
-3.180833457799457E-010 -1.400222402922142E-009 1.499224471874054E-005
2.261653722354642E-008 1.155823380453508E-012 7.395443156925294E-014
-1.752145507416264E-009
-2.040066505338995E-008 -4.131461594347238E-007 4.996457095077131E-006
-7.462247050320289E-011 -8.642902660873868E-011 2.261653722354642E-008
1.753727339068479E-005 2.316102820086449E-013 -7.590416651526890E-014
-1.282555167067730E-009
7.991818090823783E-011 -2.260701556535243E-012 -3.257569570872196E-013
-3.138693083550671E-010 -3.168238209392180E-010 1.155823380453508E-012
2.316102820086449E-013 5.740941311140338E-004 -4.124489249624876E-010
2.006889002357685E-010
8.191490298112577E-007 1.030261669864852E-013 -2.181823828832420E-013
-8.066290919190781E-012 1.349825293504052E-009 7.395443156925294E-014
-7.590416651526890E-014 -4.124489249624876E-010 5.740926688295094E-004
2.515224250162117E-012
-4.462871597659683E-006 1.822945234332936E-009 1.072477727407812E-010
1.731527274259467E-005 3.687038611712617E-009 -1.752145507416264E-009
-1.282555167067730E-009 2.006889002357685E-010 2.515224250162117E-012
3.901534930424861E-004
-------
.. >>>>> [ RES MEM : 3.076660 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.660397 s ] [ CPU TIME: 1909.238364 s ] <<<<< ..
* Number of generators 16131
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.005372 1.018842 1.018844 1.013488
1.000000 1.000365 1.000366 1.000766 1.000766
1.838674
.. >>>>> [ RES MEM : 3.076660 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.664891 s ] [ CPU TIME: 1909.359657 s ] <<<<< ..
* Number of selectors 16131
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.005372 1.018842 1.018844 1.013488
1.000000 1.000365 1.000366 1.000766 1.000766
1.838674
* Correlation ratio 0.9931655524723604
Summary at N_det = 17923
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.55156089 -14.55152283 -14.55150623 -14.41436258 -14.38223003 -14.38222041 -14.38219963 -14.37746528 -14.37746523 -14.33745269
# Excit. (au) 0.00000000 0.00003806 0.00005466 0.13719831 0.16933086 0.16934048 0.16936126 0.17409561 0.17409567 0.21410820
# Excit. (eV) 0.00000000 0.00103571 0.00148733 3.73335762 4.60772922 4.60799106 4.60855651 4.73738466 4.73738620 5.82618312
# PT2 -0.00026157 0.00000000 -0.00030214 0.00000009 -0.00032013 0.00000009 -0.00027902 0.00000000 -0.00015625 0.00000000 -0.00016415 0.00000007 -0.00018770 0.00000007 -0.00289669 0.00000000 -0.00290167 0.00000000 -0.00037300 0.00000000
# rPT2 -0.00026157 0.00000000 -0.00030213 0.00000009 -0.00032012 0.00000009 -0.00027902 0.00000000 -0.00015625 0.00000000 -0.00016415 0.00000007 -0.00018770 0.00000007 -0.00289503 0.00000000 -0.00290000 0.00000000 -0.00037286 0.00000000
#
# E+PT2 -14.55182247 0.00000000 -14.55182497 0.00000009 -14.55182637 0.00000009 -14.41464161 0.00000000 -14.38238628 0.00000000 -14.38238456 0.00000007 -14.38238733 0.00000007 -14.38036198 0.00000000 -14.38036689 0.00000000 -14.33782570 0.00000000
# E+rPT2 -14.55182246 0.00000000 -14.55182496 0.00000009 -14.55182635 0.00000009 -14.41464160 0.00000000 -14.38238628 0.00000000 -14.38238456 0.00000007 -14.38238733 0.00000007 -14.38036031 0.00000000 -14.38036523 0.00000000 -14.33782555 0.00000000
# Excit. (au) 0.00000000 0.00000000 -0.00000250 0.00000009 -0.00000390 0.00000009 0.13718086 0.00000000 0.16943618 0.00000000 0.16943790 0.00000007 0.16943513 0.00000007 0.17146049 0.00000000 0.17145557 0.00000000 0.21399677 0.00000000
# Excit. (eV) 0.00000000 0.00000000 -0.00006804 0.00000235 -0.00010614 0.00000253 3.73288277 0.00000000 4.61059518 0.00000000 4.61064199 0.00000182 4.61056659 0.00000201 4.66567940 0.00000000 4.66554558 0.00000000 5.82315100 0.00000000
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 17923
N_states = 10
N_sop = 6286
* State 1
< S^2 > = 1.99999980177357
E = -14.5515608916396
Variance = 3.012461576466151E-003 +/- 0.000000000000000E+000
PT norm = 5.462471524705918E-003 +/- 0.000000000000000E+000
PT2 = -2.615736509432587E-004 +/- 0.000000000000000E+000
rPT2 = -2.615658461858671E-004 +/- 0.000000000000000E+000
E+PT2 = -14.5518224652906 +/- 0.000000000000000E+000
E+rPT2 = -14.5518224574858 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000016455417
E = -14.5515228300749
Variance = 3.543493469855715E-003 +/- 1.353942266960749E-006
PT norm = 5.656710239088938E-003 +/- 5.442338497657204E-007
PT2 = -3.021355640695749E-004 +/- 8.628874134969042E-008
rPT2 = -3.021258965331308E-004 +/- 8.628598033890281E-008
E+PT2 = -14.5518249656390 +/- 8.628874134969042E-008
E+rPT2 = -14.5518249559715 +/- 8.628598033890281E-008
* State 3
< S^2 > = 1.99999891208021
E = -14.5515062333531
Variance = 3.716820619159092E-003 +/- 1.439929696708173E-006
PT norm = 5.865209150715904E-003 +/- 5.676329784688592E-007
PT2 = -3.201325111369652E-004 +/- 9.299978083047660E-008
rPT2 = -3.201214987402439E-004 +/- 9.299658168497946E-008
E+PT2 = -14.5518263658642 +/- 9.299978083047660E-008
E+rPT2 = -14.5518263548518 +/- 9.299658168497946E-008
* State 4
< S^2 > = 2.00000086725429
E = -14.4143625821044
Variance = 3.396880798144991E-003 +/- 0.000000000000000E+000
PT norm = 5.553562339704946E-003 +/- 0.000000000000000E+000
PT2 = -2.790240579926898E-004 +/- 0.000000000000000E+000
rPT2 = -2.790154525828499E-004 +/- 0.000000000000000E+000
E+PT2 = -14.4146416061624 +/- 0.000000000000000E+000
E+rPT2 = -14.4146415975570 +/- 0.000000000000000E+000
* State 5
< S^2 > = 1.99999975911852
E = -14.3822300306856
Variance = 2.114828647538371E-003 +/- 0.000000000000000E+000
PT norm = 3.744491702660622E-003 +/- 0.000000000000000E+000
PT2 = -1.562515137011802E-004 +/- 0.000000000000000E+000
rPT2 = -1.562493228953441E-004 +/- 0.000000000000000E+000
E+PT2 = -14.3823862821993 +/- 0.000000000000000E+000
E+rPT2 = -14.3823862800085 +/- 0.000000000000000E+000
* State 6
< S^2 > = 2.00000015630782
E = -14.3822204082286
Variance = 2.202486675650706E-003 +/- 1.017456240106435E-006
PT norm = 3.871982014258401E-003 +/- 5.997781731177597E-007
PT2 = -1.641536858449001E-004 +/- 6.700780786292853E-008
rPT2 = -1.641512248495663E-004 +/- 6.700680328053592E-008
E+PT2 = -14.3823845619144 +/- 6.700780786292853E-008
E+rPT2 = -14.3823845594534 +/- 6.700680328053592E-008
* State 7
< S^2 > = 1.99999987585952
E = -14.3821996285664
Variance = 2.493795464286288E-003 +/- 1.108936702207071E-006
PT norm = 4.187752785287688E-003 +/- 6.200104017257313E-007
PT2 = -1.877045682106435E-004 +/- 7.403391788402394E-008
rPT2 = -1.877012764420428E-004 +/- 7.403261955373500E-008
E+PT2 = -14.3823873331347 +/- 7.403391788402394E-008
E+rPT2 = -14.3823873298429 +/- 7.403261955373500E-008
* State 8
< S^2 > = 1.99999962009272
E = -14.3774652830261
Variance = 2.076368371220968E-002 +/- 0.000000000000000E+000
PT norm = 2.396026149928322E-002 +/- 0.000000000000000E+000
PT2 = -2.896692450813813E-003 +/- 0.000000000000000E+000
rPT2 = -2.895030430834074E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3803619754770 +/- 0.000000000000000E+000
E+rPT2 = -14.3803603134570 +/- 0.000000000000000E+000
* State 9
< S^2 > = 1.99999972736301
E = -14.3774652262580
Variance = 2.076367002820937E-002 +/- 0.000000000000000E+000
PT norm = 2.396023098447737E-002 +/- 0.000000000000000E+000
PT2 = -2.901666765165240E-003 +/- 0.000000000000000E+000
rPT2 = -2.900001895337535E-003 +/- 0.000000000000000E+000
E+PT2 = -14.3803668930231 +/- 0.000000000000000E+000
E+rPT2 = -14.3803652281533 +/- 0.000000000000000E+000
* State 10
< S^2 > = 1.99999935322975
E = -14.3374526927310
Variance = 4.513112992680185E-003 +/- 0.000000000000000E+000
PT norm = 1.975230348699832E-002 +/- 0.000000000000000E+000
PT2 = -3.730023044092581E-004 +/- 0.000000000000000E+000
rPT2 = -3.728568330134532E-004 +/- 0.000000000000000E+000
E+PT2 = -14.3378256950354 +/- 0.000000000000000E+000
E+rPT2 = -14.3378255495640 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 3.806156469821076E-005 1.035708333791819E-003
Delta E = 5.465828652440052E-005 1.487328314349723E-003
Delta E = 0.137198309535259 3.73335761928089
Delta E = 0.169330860953997 4.60772922103337
Delta E = 0.169340483411061 4.60799106152921
Delta E = 0.169361263073187 4.60855650515739
Delta E = 0.174095608613486 4.73738465949149
Delta E = 0.174095665381678 4.73738620423328
Delta E = 0.214108198908649 5.82618312465932
-----
Variational + perturbative Energy difference (au | eV)
Delta E = -2.500348427661404E-006 -6.803797280656527E-005
Delta E = -3.900573668861858E-006 -1.061400572320420E-004
Delta E = 0.137180859128210 3.73288276933313
Delta E = 0.169436183091239 4.61059518348499
Delta E = 0.169437903376159 4.61064199484029
Delta E = 0.169435132155920 4.61056658606717
Delta E = 0.171460489813616 4.66567939663126
Delta E = 0.171455572267457 4.66554558333221
Delta E = 0.213996770255184 5.82315099537266
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -2.498485648946272E-006 -6.798728399609281E-005
Delta E = -3.897366029869602E-006 -1.060527728951416E-004
Delta E = 0.137180859928862 3.73288279111999
Delta E = 0.169436177477287 4.61059503072152
Delta E = 0.169437898032397 4.61064184942905
Delta E = 0.169435127642931 4.61056646326243
Delta E = 0.171462144028838 4.66572441013779
Delta E = 0.171457229332527 4.66559067438709
Delta E = 0.213996907921822 5.82315474147415
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.3762415636070
Vee = 4.31420697245076
Vecp = 0.000000000000000E+000
T = 14.5104736995166
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.3766459228592
Vee = 4.31441931680243
Vecp = 0.000000000000000E+000
T = 14.5107037759819
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.3766456014588
Vee = 4.31443399855501
Vecp = 0.000000000000000E+000
T = 14.5107053695507
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -32.5299715254090
Vee = 3.74079099213393
Vecp = 0.000000000000000E+000
T = 14.3748179511707
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.3707314152096
Vee = 3.65116965572478
Vecp = 0.000000000000000E+000
T = 14.3373317287992
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.3705221041176
Vee = 3.65102745632686
Vecp = 0.000000000000000E+000
T = 14.3372742395622
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.3705516950870
Vee = 3.65106795606417
Vecp = 0.000000000000000E+000
T = 14.3372841104563
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.9349477445749
Vee = 4.22114997380770
Vecp = 0.000000000000000E+000
T = 14.3363324877410
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.9349472844431
Vee = 4.22114975347483
Vecp = 0.000000000000000E+000
T = 14.3363323047103
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.5698205148363
Vee = 3.81255984355338
Vecp = 0.000000000000000E+000
T = 14.4198079785519
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0000 -14.54823052
-0.0000 -14.54687338
-0.0455 -14.54863167
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0040 -14.55182496 -0.00359444 -0.09780977
-0.0066 -14.55181296 -0.00493958 -0.13441282
-0.0482 -14.55128339 -0.00265172 -0.07215704
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0035 -14.55188770 -0.00365718 -0.09951707
-0.0066 -14.55161303 -0.00473965 -0.12897244
-0.0482 -14.55109889 -0.00246722 -0.06713654
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0019 -14.41471904 0.13351148 3.63303374
-0.0051 -14.41451110 0.13236228 3.60176254
-0.0424 -14.41403690 0.13459476 3.66251153
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0012 -14.38241337 0.16581715 4.51211611
-0.0042 -14.38230511 0.16456827 4.47813238
-0.0413 -14.38200934 0.16662233 4.53402628
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0013 -14.38242407 0.16580645 4.51182495
-0.0044 -14.38227547 0.16459791 4.47893890
-0.0418 -14.38195464 0.16667702 4.53551462
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0013 -14.38243601 0.16579451 4.51150011
-0.0043 -14.38227960 0.16459378 4.47882657
-0.0418 -14.38193794 0.16669373 4.53596910
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0034 -14.38015106 0.16807945 4.57367662
-0.0062 -14.38011770 0.16675568 4.53765504
-0.0515 -14.37977438 0.16885729 4.59484268
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0034 -14.38015567 0.16807484 4.57355119
-0.0062 -14.38012195 0.16675143 4.53753943
-0.0515 -14.37977851 0.16885316 4.59473021
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0023 -14.33790366 0.21032685 5.72328743
-0.0059 -14.33771062 0.20916276 5.69161079
-0.0414 -14.33723221 0.21139946 5.75247454
=========== =================== =================== ===================
* Number of unique alpha determinants 9681
* Number of unique beta determinants 93
.. >>>>> [ RES MEM : 3.013660 GB ] [ VIRT MEM : 5.939137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.973479 s ] [ CPU TIME: 1973.143565 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 43050
* Number of threads for diagonalization 28
* Memory(Gb) 0.6278931275010109
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.5466799165 2.000179 0.127E-02 -14.5449732878 2.000243 0.363E-02 -14.5441248031 2.000436 0.154E-02 -14.4087956124 2.000377 0.212E-01 -14.3774150557 2.000000 0.116E-02 -14.3773154669 2.000000 0.677E-03 -14.3708963358 2.001257 0.665E-01 -14.3323432050 2.000216 0.107E+00 -14.2169100374 2.000010 0.580E+00 -14.2162892946 2.000019 0.645E+00
1 -14.5513802036 2.000013 0.401E-03 -14.5511034025 2.000021 0.199E-03 -14.5509544600 2.000033 0.914E-03 -14.4136035993 2.000036 0.258E-02 -14.3810862014 2.000020 0.149E-01 -14.3796312408 2.000000 0.110E-02 -14.3796170998 2.000000 0.694E-03 -14.3363542626 2.000021 0.129E+00 -14.3300359696 2.000023 0.374E+01 -14.3180575383 2.000020 0.911E+01
2 -14.5516879825 2.000002 0.289E-04 -14.5516419537 2.000002 0.253E-04 -14.5516095955 2.000006 0.449E-04 -14.4144178949 2.000007 0.423E-03 -14.3822094887 2.000003 0.531E-04 -14.3799949625 2.000000 0.427E-04 -14.3799834782 2.000000 0.126E-03 -14.3755298973 2.000005 0.129E+00 -14.3714135087 2.000022 0.607E-01 -14.3375571062 2.000003 0.483E-03
3 -14.5517318291 2.000000 0.181E-05 -14.5517170499 2.000000 0.567E-05 -14.5517103340 2.000000 0.664E-05 -14.4145356890 2.000000 0.145E-03 -14.3823164998 2.000000 0.615E-05 -14.3807284600 2.000001 0.926E-02 -14.3804440917 2.000002 0.173E-01 -14.3800961596 2.000000 0.276E-04 -14.3800893826 2.000000 0.321E-04 -14.3377126259 2.000000 0.233E-03
4 -14.5517375866 2.000000 0.336E-06 -14.5517339612 2.000000 0.134E-05 -14.5517260059 2.000000 0.183E-05 -14.4145605948 2.000000 0.673E-05 -14.3823307083 2.000000 0.155E-05 -14.3819441094 2.000000 0.150E-03 -14.3818969657 2.000000 0.313E-03 -14.3801325836 2.000000 0.815E-05 -14.3801285001 2.000000 0.974E-05 -14.3451768600 2.000000 0.265E-03
5 -14.5517390464 2.000000 0.101E-06 -14.5517383283 2.000000 0.346E-06 -14.5517337112 2.000000 0.134E-05 -14.4145700531 2.000000 0.137E-05 -14.3823349163 2.000000 0.773E-06 -14.3821587354 2.000000 0.324E-04 -14.3821415230 2.000000 0.475E-04 -14.3801491018 2.000000 0.185E-05 -14.3801471719 2.000000 0.212E-05 -14.3455447155 2.000000 0.636E-04
6 -14.5517395951 2.000000 0.665E-07 -14.5517393391 2.000000 0.598E-07 -14.5517383893 2.000000 0.501E-06 -14.4145733933 2.000000 0.396E-06 -14.3823372772 2.000000 0.242E-06 -14.3822472773 2.000000 0.135E-04 -14.3822382068 2.000000 0.149E-04 -14.3801564488 2.000000 0.824E-06 -14.3801559150 2.000000 0.800E-06 -14.3456209613 2.000000 0.120E-04
7 -14.5517409316 2.000000 0.259E-06 -14.5517398765 2.000000 0.267E-07 -14.5517395810 2.000000 0.151E-07 -14.4145747233 2.000000 0.113E-06 -14.3823383461 2.000000 0.786E-07 -14.3823028283 2.000000 0.439E-05 -14.3822967672 2.000000 0.515E-05 -14.3801596741 2.000000 0.591E-06 -14.3801595966 2.000000 0.442E-06 -14.3456474477 2.000000 0.317E-05
8 -14.5517420899 2.000000 0.108E-06 -14.5517399820 2.000000 0.666E-08 -14.5517396584 2.000000 0.628E-08 -14.4145751317 2.000000 0.350E-07 -14.3823387478 2.000000 0.371E-07 -14.3823215414 2.000000 0.197E-05 -14.3823185611 2.000000 0.214E-05 -14.3801612974 2.000000 0.184E-06 -14.3801612802 2.000000 0.202E-06 -14.3456547499 2.000000 0.876E-06
9 -14.5517425923 2.000000 0.413E-07 -14.5517400193 2.000000 0.318E-08 -14.5517396914 2.000000 0.240E-08 -14.4145752713 2.000000 0.132E-07 -14.3823389658 2.000000 0.186E-07 -14.3823304512 2.000000 0.929E-06 -14.3823283742 2.000000 0.891E-06 -14.3801620091 2.000000 0.653E-07 -14.3801619486 2.000000 0.587E-07 -14.3456572420 2.000000 0.278E-06
10 -14.5517427590 2.000000 0.125E-07 -14.5517400363 2.000000 0.120E-08 -14.5517397045 2.000000 0.730E-09 -14.4145753267 2.000000 0.645E-08 -14.3823390644 2.000000 0.914E-08 -14.3823366569 2.000000 0.446E-06 -14.3823342225 2.000000 0.465E-06 -14.3801622128 2.000000 0.194E-07 -14.3801621286 2.000000 0.165E-07 -14.3456578233 2.000000 0.492E-07
11 -14.5517428106 2.000000 0.304E-08 -14.5517400422 2.000000 0.393E-09 -14.5517397085 2.000000 0.226E-09 -14.4145753525 2.000000 0.194E-08 -14.3823391057 2.000000 0.701E-08 -14.3823390452 2.000000 0.172E-06 -14.3823363811 2.000000 0.196E-06 -14.3801622784 2.000000 0.634E-08 -14.3801621927 2.000000 0.476E-08 -14.3456579479 2.000000 0.958E-08
12 -14.5517428236 2.000000 0.744E-09 -14.5517400439 2.000000 0.105E-09 -14.5517397099 2.000000 0.791E-10 -14.4145753595 2.000000 0.558E-09 -14.3823397381 2.000000 0.370E-07 -14.3823391162 2.000000 0.847E-09 -14.3823371771 2.000000 0.462E-07 -14.3801623001 2.000000 0.159E-08 -14.3801622106 2.000000 0.128E-08 -14.3456579767 2.000000 0.298E-08
13 -14.5517428270 2.000000 0.181E-09 -14.5517400444 2.000000 0.354E-10 -14.5517397104 2.000000 0.343E-10 -14.4145753619 2.000000 0.160E-09 -14.3823399114 2.000000 0.855E-08 -14.3823391201 2.000000 0.237E-09 -14.3823373865 2.000000 0.126E-07 -14.3801623059 2.000000 0.289E-09 -14.3801622154 2.000000 0.299E-09 -14.3456579863 2.000000 0.686E-09
14 -14.5517428280 2.000000 0.593E-10 -14.5517400447 2.000000 0.160E-10 -14.5517397106 2.000000 0.126E-10 -14.4145753628 2.000000 0.695E-10 -14.3823399574 2.000000 0.329E-08 -14.3823391215 2.000000 0.970E-10 -14.3823374448 2.000000 0.393E-08 -14.3801623070 2.000000 0.721E-10 -14.3801622165 2.000000 0.830E-10 -14.3456579889 2.000000 0.173E-09
1 -14.5517428282 2.000001 0.202E-10 -14.5517400268 2.000001 0.563E-11 -14.5517397286 2.000000 0.503E-11 -14.4145753630 2.000000 0.364E-10 -14.3823399699 2.000000 0.184E-08 -14.3823391219 2.000001 0.471E-10 -14.3823374591 1.999999 0.278E-08 -14.3801622981 2.000000 0.297E-10 -14.3801622259 2.000000 0.432E-10 -14.3456579893 2.000000 0.173E-09
2 -14.5517428283 2.000001 0.120E-10 -14.5517400268 2.000001 0.639E-11 -14.5517397287 2.000000 0.667E-11 -14.4145753632 2.000000 0.194E-09 -14.3823399788 2.000000 0.537E-08 -14.3823391221 2.000001 0.553E-10 -14.3823374670 1.999999 0.240E-07 -14.3801622982 2.000000 0.204E-10 -14.3801622260 2.000000 0.279E-09 -14.3456579896 2.000000 0.157E-08
3 -14.5517428284 2.000001 0.699E-11 -14.5517400268 2.000001 0.281E-11 -14.5517397287 2.000000 0.318E-11 -14.4145753633 2.000000 0.140E-09 -14.3823399833 2.000000 0.638E-08 -14.3823391222 2.000001 0.375E-10 -14.3823374703 1.999999 0.179E-07 -14.3801622983 2.000000 0.307E-10 -14.3801622260 2.000000 0.332E-09 -14.3456579897 2.000000 0.645E-09
4 -14.5517428284 2.000001 0.301E-11 -14.5517400269 2.000001 0.356E-11 -14.5517397287 2.000000 0.383E-11 -14.4145753634 2.000000 0.221E-10 -14.3823399850 2.000000 0.236E-08 -14.3823391222 2.000001 0.882E-11 -14.3823374718 1.999999 0.111E-08 -14.3801622983 2.000000 0.130E-10 -14.3801622260 2.000000 0.647E-10 -14.3456579898 2.000000 0.797E-10
5 -14.5517428284 2.000001 0.910E-12 -14.5517400269 2.000001 0.321E-11 -14.5517397287 2.000000 0.329E-11 -14.4145753634 2.000000 0.266E-11 -14.3823399856 2.000000 0.175E-09 -14.3823391223 2.000001 0.289E-11 -14.3823374726 1.999999 0.308E-09 -14.3801622983 2.000000 0.121E-11 -14.3801622260 2.000000 0.276E-11 -14.3456579898 2.000000 0.428E-11
6 -14.5517428284 2.000001 0.339E-12 -14.5517400269 2.000001 0.303E-11 -14.5517397287 2.000000 0.301E-11 -14.4145753634 2.000000 0.710E-12 -14.3823399859 2.000000 0.330E-10 -14.3823391223 2.000001 0.114E-11 -14.3823374730 1.999999 0.627E-10 -14.3801622983 2.000000 0.499E-12 -14.3801622260 2.000000 0.737E-12 -14.3456579898 2.000000 0.149E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.539268 GB ] [ VIRT MEM : 6.352325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.742956 s ] [ CPU TIME: 3725.175426 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.002728 GB ] [ VIRT MEM : 5.814220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.745738 s ] [ CPU TIME: 3725.253406 s ] <<<<< ..
* Energy of state 1 -14.55174282841862
* S^2 of state 1 2.000000764110755
* Energy of state 2 -14.55174002685859
* S^2 of state 2 2.000000501839056
* Energy of state 3 -14.55173972868941
* S^2 of state 3 2.000000376353201
* Energy of state 4 -14.41457536338035
* S^2 of state 4 2.000000123808766
* Energy of state 5 -14.38233998586175
* S^2 of state 5 1.999999912441656
* Energy of state 6 -14.38233912225998
* S^2 of state 6 2.000000781398078
* Energy of state 7 -14.38233747300154
* S^2 of state 7 1.999999260833577
* Energy of state 8 -14.38016229828615
* S^2 of state 8 1.999999551929978
* Energy of state 9 -14.38016222601926
* S^2 of state 9 1.999999954084571
* Energy of state 10 -14.34565798977576
* S^2 of state 10 2.000000109366403
* Saved determinants 43050
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.973057 GB ] [ VIRT MEM : 5.784935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.637510 s ] [ CPU TIME: 3742.157430 s ] <<<<< ..
* Number of generators 36744
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009745 1.672014 1.672016 1.018400
1.004382 1.004804 1.004803 1.780556 1.780556
1.000000
.. >>>>> [ RES MEM : 2.973057 GB ] [ VIRT MEM : 5.784935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.656028 s ] [ CPU TIME: 3742.675314 s ] <<<<< ..
* Number of selectors 36744
* pt2_n_tasks_max 4
* PT2 Energy denominator -14.55174282841862
* PT2 Energy denominator -14.55174002685859
* PT2 Energy denominator -14.55173972868941
* PT2 Energy denominator -14.41457536338035
* PT2 Energy denominator -14.38233998586175
* PT2 Energy denominator -14.38233912225998
* PT2 Energy denominator -14.38233747300154
* PT2 Energy denominator -14.38016229828615
* PT2 Energy denominator -14.38016222601926
* PT2 Energy denominator -14.34565798977576
.. >>>>> [ RES MEM : 3.068176 GB ] [ VIRT MEM : 5.877541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.733825 s ] [ CPU TIME: 3744.853393 s ] <<<<< ..
* Number of generators 7543
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.068176 GB ] [ VIRT MEM : 5.877541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.754241 s ] [ CPU TIME: 3745.418926 s ] <<<<< ..
* Number of selectors 7543
* pt2_n_tasks_max 1
* Number of tasks 7543
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3108075321093202
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551807 0.138E-04 0.000821 0.231E-03 0.000006 0.836E-06 3.2595
2242 -14.551811 0.160E-06 0.000882 0.235E-05 0.000006 0.119E-07 4.2647
3643 -14.551811 0.126E-06 0.000882 0.184E-05 0.000006 0.939E-08 5.2965
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.290234 GB ] [ VIRT MEM : 6.148293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.292045 s ] [ CPU TIME: 3876.931940 s ] <<<<< ..
* Number of generators 13826
* Number of comb teeth 4
.. >>>>> [ RES MEM : 3.290234 GB ] [ VIRT MEM : 6.148293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.316865 s ] [ CPU TIME: 3877.621616 s ] <<<<< ..
* Number of selectors 13826
* pt2_n_tasks_max 2
* Number of tasks 13846
* Number of fragmented tasks 20
* Number of threads for PT2 28
* Memory (Gb) 0.3172086887806654
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551797 0.800E-05 0.000690 0.148E-03 0.000006 0.431E-06 2.6849
774 -14.551812 0.175E-06 0.000945 0.268E-05 0.000006 0.121E-07 3.6902
1582 -14.551812 0.129E-06 0.000946 0.201E-05 0.000006 0.882E-08 4.7182
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.284573 GB ] [ VIRT MEM : 6.163567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.461910 s ] [ CPU TIME: 4015.268056 s ] <<<<< ..
* Number of generators 13290
* Number of comb teeth 4
.. >>>>> [ RES MEM : 3.284573 GB ] [ VIRT MEM : 6.163567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.483382 s ] [ CPU TIME: 4015.841940 s ] <<<<< ..
* Number of selectors 13290
* pt2_n_tasks_max 2
* Number of tasks 13310
* Number of fragmented tasks 20
* Number of threads for PT2 28
* Memory (Gb) 0.3166869964450598
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551797 0.803E-05 0.000692 0.148E-03 0.000006 0.435E-06 2.6706
920 -14.551812 0.163E-06 0.000949 0.254E-05 0.000006 0.111E-07 3.7445
1761 -14.551812 0.122E-06 0.000948 0.189E-05 0.000006 0.838E-08 4.7742
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.313553 GB ] [ VIRT MEM : 6.177246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.584896 s ] [ CPU TIME: 4154.439240 s ] <<<<< ..
* Number of generators 7642
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.313553 GB ] [ VIRT MEM : 6.177246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.605188 s ] [ CPU TIME: 4155.001214 s ] <<<<< ..
* Number of selectors 7642
* pt2_n_tasks_max 1
* Number of tasks 7642
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3109038894623518
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.414639 0.990E-05 0.000806 0.166E-03 0.000006 0.602E-06 2.7241
2483 -14.414635 0.797E-07 0.000739 0.124E-05 0.000006 0.535E-08 3.7249
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.303947 GB ] [ VIRT MEM : 6.190228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.672822 s ] [ CPU TIME: 4258.818259 s ] <<<<< ..
* Number of generators 7169
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.303947 GB ] [ VIRT MEM : 6.190228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.693373 s ] [ CPU TIME: 4259.370785 s ] <<<<< ..
* Number of selectors 7169
* pt2_n_tasks_max 1
* Number of tasks 7169
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3104435154423117
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382378 0.539E-05 0.000485 0.822E-04 0.000003 0.398E-06 3.2248
2874 -14.382382 0.688E-07 0.000558 0.106E-05 0.000004 0.466E-08 4.2268
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.352455 GB ] [ VIRT MEM : 6.187996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.188331 s ] [ CPU TIME: 4374.966839 s ] <<<<< ..
* Number of generators 12121
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.352455 GB ] [ VIRT MEM : 6.187996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.219094 s ] [ CPU TIME: 4375.828159 s ] <<<<< ..
* Number of selectors 12121
* pt2_n_tasks_max 2
* Number of tasks 12129
* Number of fragmented tasks 8
* Number of threads for PT2 28
* Memory (Gb) 0.3155491712316871
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382378 0.649E-05 0.000536 0.120E-03 0.000003 0.361E-06 2.5434
912 -14.382382 0.142E-06 0.000578 0.218E-05 0.000004 0.966E-08 3.5648
1711 -14.382382 0.105E-06 0.000578 0.161E-05 0.000004 0.709E-08 4.5877
2787 -14.382382 0.833E-07 0.000580 0.128E-05 0.000004 0.564E-08 5.6012
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.344296 GB ] [ VIRT MEM : 6.191525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.139676 s ] [ CPU TIME: 4535.959723 s ] <<<<< ..
* Number of generators 12451
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.259541 GB ] [ VIRT MEM : 6.106449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.171064 s ] [ CPU TIME: 4536.837196 s ] <<<<< ..
* Number of selectors 12451
* pt2_n_tasks_max 2
* Number of tasks 12459
* Number of fragmented tasks 8
* Number of threads for PT2 28
* Memory (Gb) 0.3158703624084592
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382377 0.640E-05 0.000553 0.119E-03 0.000003 0.355E-06 2.5362
863 -14.382382 0.146E-06 0.000596 0.223E-05 0.000004 0.992E-08 3.5439
1515 -14.382382 0.110E-06 0.000595 0.168E-05 0.000004 0.748E-08 4.5698
2607 -14.382382 0.861E-07 0.000597 0.132E-05 0.000004 0.583E-08 5.5927
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.314957 GB ] [ VIRT MEM : 6.191624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.068944 s ] [ CPU TIME: 4696.520503 s ] <<<<< ..
* Number of generators 7563
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.260540 GB ] [ VIRT MEM : 6.106449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.090005 s ] [ CPU TIME: 4697.108925 s ] <<<<< ..
* Number of selectors 7563
* pt2_n_tasks_max 1
* Number of tasks 7563
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3108269982412457
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380284 0.277E-04 0.001597 0.520E-03 0.000012 0.177E-05 3.9290
2513 -14.380272 0.234E-06 0.001423 0.315E-05 0.000011 0.193E-07 4.9432
3643 -14.380272 0.197E-06 0.001424 0.265E-05 0.000011 0.163E-07 5.9432
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.298244 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.285911 s ] [ CPU TIME: 4857.892375 s ] <<<<< ..
* Number of generators 7567
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.298244 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.306162 s ] [ CPU TIME: 4858.453400 s ] <<<<< ..
* Number of selectors 7567
* pt2_n_tasks_max 1
* Number of tasks 7567
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3108308914676309
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380284 0.277E-04 0.001596 0.520E-03 0.000012 0.177E-05 3.9419
2942 -14.380272 0.220E-06 0.001424 0.298E-05 0.000011 0.182E-07 4.9437
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.341591 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.504070 s ] [ CPU TIME: 4991.147016 s ] <<<<< ..
* Number of generators 5568
* Number of comb teeth 1
.. >>>>> [ RES MEM : 3.341591 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.531483 s ] [ CPU TIME: 4991.914565 s ] <<<<< ..
* Number of selectors 5568
* pt2_n_tasks_max 1
* Number of tasks 5568
* Number of fragmented tasks 0
* Number of threads for PT2 28
* Memory (Gb) 0.3088851919770241
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.373151 0.159E-01 0.382669 0.221 0.005424 0.313E-02 1.5867
1696 -14.386846 0.345E-04 0.573644 0.485E-03 0.008098 0.115E-04 2.5882
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.258008251448188E-006 2.628006750961963E-007 1.012857953311107E-007
-5.403563735128971E-007 1.553314121853561E-005 -1.816348634231465E-009
3.409627074466071E-009 -1.409476307874345E-007 2.278795961215720E-007
1.049516133724063E-004
2.628006750961963E-007 6.437459714844967E-006 6.533231340304242E-009
-2.398817841834316E-009 2.482126299892300E-009 5.849951647046973E-007
-2.954002657925576E-007 -1.314757388406828E-013 2.848683118609840E-012
1.219185828813163E-008
1.012857953311107E-007 6.533231340304242E-009 6.490266250358484E-006
9.401493071348659E-010 -8.441722264467326E-010 3.012464843044410E-007
6.074989178178335E-007 -1.945060844766481E-012 -2.927149321238914E-012
1.236508255329938E-008
-5.403563735128971E-007 -2.398817841834316E-009 9.401493071348659E-010
5.880901275976124E-006 -1.830432102506196E-008 -1.282944595952016E-010
7.245506243252368E-011 -3.345807724066997E-012 1.534712138417791E-011
5.934863067447244E-007
1.553314121853561E-005 2.482126299892300E-009 -8.441722264467326E-010
-1.830432102506196E-008 3.675772917960838E-006 -2.066706977999410E-010
2.801639695205993E-010 1.137990397868204E-009 -7.344967294759597E-010
-1.685963395100423E-009
-1.816348634231465E-009 5.849951647046973E-007 3.012464843044410E-007
-1.282944595952016E-010 -2.066706977999410E-010 3.677597789266701E-006
7.300317037399209E-010 2.136451055449010E-012 -1.352841881984734E-012
1.251277185327306E-007
3.409627074466071E-009 -2.954002657925576E-007 6.074989178178335E-007
7.245506243252368E-011 2.801639695205993E-010 7.300317037399209E-010
3.797847930397518E-006 -6.458537738764330E-011 1.031171181312301E-010
4.879986598946527E-008
-1.409476307874345E-007 -1.314757388406828E-013 -1.945060844766481E-012
-3.345807724066997E-012 1.137990397868204E-009 2.136451055449010E-012
-6.458537738764330E-011 1.065894206279966E-005 1.905730772208880E-010
2.015258571179790E-008
2.278795961215720E-007 2.848683118609840E-012 -2.927149321238914E-012
1.534712138417791E-011 -7.344967294759597E-010 -1.352841881984734E-012
1.031171181312301E-010 1.905730772208880E-010 1.065647452250131E-005
3.607223425866086E-009
1.049516133724063E-004 1.219185828813163E-008 1.236508255329938E-008
5.934863067447244E-007 -1.685963395100423E-009 1.251277185327306E-007
4.879986598946527E-008 2.015258571179790E-008 3.607223425866086E-009
8.095736493085877E-003
-------
.. >>>>> [ RES MEM : 3.222366 GB ] [ VIRT MEM : 6.028938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.331690 s ] [ CPU TIME: 5065.128301 s ] <<<<< ..
* Number of generators 36744
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009745 1.672014 1.672016 1.018400
1.004382 1.004804 1.004803 1.780556 1.780556
1.000000
.. >>>>> [ RES MEM : 3.222366 GB ] [ VIRT MEM : 6.028938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.336287 s ] [ CPU TIME: 5065.256945 s ] <<<<< ..
* Number of selectors 36744
* pt2_n_tasks_max 4
Using 1/c_max^2 weight in selection
# Total weight 1.009745 1.672014 1.672016 1.018400
1.004382 1.004804 1.004803 1.780556 1.780556
1.000000
* Correlation ratio 0.9982051421631752
Summary at N_det = 43050
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.55174283 -14.55174003 -14.55173973 -14.41457536 -14.38233999 -14.38233912 -14.38233747 -14.38016230 -14.38016223 -14.34565799
# Excit. (au) 0.00000000 0.00000280 0.00000310 0.13716747 0.16940284 0.16940371 0.16940536 0.17158053 0.17158060 0.20608484
# Excit. (eV) 0.00000000 0.00007623 0.00008435 3.73251830 4.60968794 4.60971144 4.60975632 4.66894586 4.66894783 5.60785629
# PT2 -0.00006867 0.00000012 -0.00007223 0.00000012 -0.00007260 0.00000012 -0.00006013 0.00000008 -0.00004193 0.00000007 -0.00004298 0.00000008 -0.00004437 0.00000008 -0.00010999 0.00000019 -0.00011000 0.00000022 -0.04118743 0.00003359
# rPT2 -0.00006867 0.00000012 -0.00007223 0.00000012 -0.00007260 0.00000012 -0.00006013 0.00000008 -0.00004193 0.00000007 -0.00004298 0.00000008 -0.00004437 0.00000008 -0.00010999 0.00000019 -0.00011000 0.00000022 -0.04085666 0.00003332
#
# E+PT2 -14.55181150 0.00000012 -14.55181225 0.00000012 -14.55181233 0.00000012 -14.41463549 0.00000008 -14.38238191 0.00000007 -14.38238210 0.00000008 -14.38238184 0.00000008 -14.38027229 0.00000019 -14.38027223 0.00000022 -14.38684542 0.00003359
# E+rPT2 -14.55181150 0.00000012 -14.55181225 0.00000012 -14.55181233 0.00000012 -14.41463549 0.00000008 -14.38238191 0.00000007 -14.38238210 0.00000008 -14.38238184 0.00000008 -14.38027229 0.00000019 -14.38027223 0.00000022 -14.38651465 0.00003332
# Excit. (au) 0.00000000 0.00000018 -0.00000075 0.00000018 -0.00000083 0.00000017 0.13717601 0.00000015 0.16942959 0.00000014 0.16942940 0.00000015 0.16942966 0.00000015 0.17153921 0.00000023 0.17153927 0.00000025 0.16496608 0.00003359
# Excit. (eV) 0.00000000 0.00000480 -0.00002046 0.00000480 -0.00002251 0.00000469 3.73275078 0.00000401 4.61041572 0.00000387 4.61041057 0.00000407 4.61041763 0.00000410 4.66782153 0.00000629 4.66782318 0.00000683 4.48895749 0.00091394
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 43050
N_states = 10
N_sop = 14499
* State 1
< S^2 > = 2.00000076411076
E = -14.5517428284186
Variance = 8.829129821483466E-004 +/- 1.826721121627708E-006
PT norm = 2.501601137561339E-003 +/- 1.855871501124077E-006
PT2 = -6.867300426588188E-005 +/- 1.248023899143165E-007
rPT2 = -6.867257451234393E-005 +/- 1.248016089048182E-007
E+PT2 = -14.5518115014229 +/- 1.248023899143165E-007
E+rPT2 = -14.5518115009931 +/- 1.248016089048182E-007
* State 2
< S^2 > = 2.00000050183906
E = -14.5517400268586
Variance = 9.458229125793092E-004 +/- 1.936098254705172E-006
PT norm = 2.537214952432089E-003 +/- 1.678963485859143E-006
PT2 = -7.222631698038660E-005 +/- 1.244230056254351E-007
rPT2 = -7.222585202937379E-005 +/- 1.244222046625050E-007
E+PT2 = -14.5518122531756 +/- 1.244230056254351E-007
E+rPT2 = -14.5518122527106 +/- 1.244222046625050E-007
* State 3
< S^2 > = 2.00000037635320
E = -14.5517397286894
Variance = 9.486030283038259E-004 +/- 1.841316828350409E-006
PT norm = 2.547600096239299E-003 +/- 1.606082888782560E-006
PT2 = -7.259985222281159E-005 +/- 1.190677227781570E-007
rPT2 = -7.259938103349907E-005 +/- 1.190669500019499E-007
E+PT2 = -14.5518123285416 +/- 1.190677227781570E-007
E+rPT2 = -14.5518123280704 +/- 1.190669500019499E-007
* State 4
< S^2 > = 2.00000012380877
E = -14.4145753633803
Variance = 7.393232744948485E-004 +/- 1.216004696683772E-006
PT norm = 2.425056963449750E-003 +/- 1.080715738892006E-006
PT2 = -6.012953925915756E-005 +/- 7.816307957004405E-008
rPT2 = -6.012918564535297E-005 +/- 7.816261990339292E-008
E+PT2 = -14.4146354929196 +/- 7.816307957004405E-008
E+rPT2 = -14.4146354925660 +/- 7.816261990339292E-008
* State 5
< S^2 > = 1.99999991244166
E = -14.3823399858617
Variance = 5.579049016989341E-004 +/- 1.053178995895687E-006
PT norm = 1.917230533337303E-003 +/- 1.203887567159327E-006
PT2 = -4.192751152502389E-005 +/- 6.817710341771459E-008
rPT2 = -4.192735740957900E-005 +/- 6.817685281508537E-008
E+PT2 = -14.3823819133733 +/- 6.817710341771459E-008
E+rPT2 = -14.3823819132192 +/- 6.817685281508537E-008
* State 6
< S^2 > = 2.00000078139808
E = -14.3823391222600
Variance = 5.797934488192670E-004 +/- 1.263964594184960E-006
PT norm = 1.917706387658627E-003 +/- 1.450522544263258E-006
PT2 = -4.298042326127366E-005 +/- 8.216803283953026E-008
rPT2 = -4.298026519714540E-005 +/- 8.216773065966564E-008
E+PT2 = -14.3823821026832 +/- 8.216803283953026E-008
E+rPT2 = -14.3823821025252 +/- 8.216773065966564E-008
* State 7
< S^2 > = 1.99999926083358
E = -14.3823374730015
Variance = 5.974851751238920E-004 +/- 1.291529810196957E-006
PT norm = 1.948806796580287E-003 +/- 1.466474741142807E-006
PT2 = -4.437018513143595E-005 +/- 8.430565905881154E-008
rPT2 = -4.437001662086016E-005 +/- 8.430533887995476E-008
E+PT2 = -14.3823818431867 +/- 8.430565905881154E-008
E+rPT2 = -14.3823818430182 +/- 8.430533887995476E-008
* State 8
< S^2 > = 1.99999955192998
E = -14.3801622982861
Variance = 1.423377852826961E-003 +/- 2.614389998864506E-006
PT norm = 3.264803525910811E-003 +/- 2.469697459594501E-006
PT2 = -1.099914772976756E-004 +/- 1.945560658052202E-007
rPT2 = -1.099903049173880E-004 +/- 1.945539920654907E-007
E+PT2 = -14.3802722897634 +/- 1.945560658052202E-007
E+rPT2 = -14.3802722885911 +/- 1.945539920654907E-007
* State 9
< S^2 > = 1.99999995408457
E = -14.3801622260193
Variance = 1.424134959043040E-003 +/- 2.942401863243149E-006
PT norm = 3.264425603762675E-003 +/- 2.759431433306720E-006
PT2 = -1.100030868929406E-004 +/- 2.177451531061028E-007
rPT2 = -1.100019146603396E-004 +/- 2.177428327351533E-007
E+PT2 = -14.3802722291062 +/- 2.177451531061028E-007
E+rPT2 = -14.3802722279339 +/- 2.177428327351533E-007
* State 10
< S^2 > = 2.00000010936640
E = -14.3456579897758
Variance = 0.573674889350146 +/- 4.721541527982181E-004
PT norm = 8.997631073280275E-002 +/- 6.472559613252731E-005
PT2 = -4.118742973760945E-002 +/- 3.358650817628787E-005
rPT2 = -4.085666494423463E-002 +/- 3.331678427004063E-005
E+PT2 = -14.3868454195134 +/- 3.358650817628787E-005
E+rPT2 = -14.3865146547200 +/- 3.331678427004063E-005
-----
Variational Energy difference (au | eV)
Delta E = 2.801560027521077E-006 7.623436112330979E-005
Delta E = 3.099729209310453E-006 8.434796099519477E-005
Delta E = 0.137167465038267 3.73251829743904
Delta E = 0.169402842556870 4.60968794098005
Delta E = 0.169403706158638 4.60971144079029
Delta E = 0.169405355417075 4.60975631941577
Delta E = 0.171580530132466 4.66894586136044
Delta E = 0.171580602399354 4.66894782784339
Delta E = 0.206084838642859 5.60785628607079
-----
Variational + perturbative Energy difference (au | eV)
Delta E = -7.517526865924223E-007 -2.045624053103530E-005
Delta E = -8.271187472280446E-007 -2.250705630028409E-005
Delta E = 0.137176008503274 3.73275077705404
Delta E = 0.169429588049612 4.61041572319140
Delta E = 0.169429398739643 4.61041057180276
Delta E = 0.169429658236210 4.61041763306675
Delta E = 0.171539211659435 4.66782152800217
Delta E = 0.171539272316727 4.66782317857181
Delta E = 0.164966081909516 4.48895748720234
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -7.517174895897748E-007 -2.045528277143568E-005
Delta E = -8.270773119256711E-007 -2.250592878783625E-005
Delta E = 0.137176008427134 3.73275077498216
Delta E = 0.169429587773973 4.61041571569089
Delta E = 0.169429398467953 4.61041056440970
Delta E = 0.169429657974966 4.61041762595796
Delta E = 0.171539212402061 4.66782154821007
Delta E = 0.171539273059206 4.66782319877569
Delta E = 0.165296846273137 4.49795804749563
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.3758020526759
Vee = 4.31375513412724
Vecp = 0.000000000000000E+000
T = 14.5103040901300
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757586976477
Vee = 4.31376125403498
Vecp = 0.000000000000000E+000
T = 14.5102574167541
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757681041394
Vee = 4.31376712079392
Vecp = 0.000000000000000E+000
T = 14.5102612546561
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -32.5306644543588
Vee = 3.74064430627502
Vecp = 0.000000000000000E+000
T = 14.3754447847034
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.3733250723060
Vee = 3.65188214433737
Vecp = 0.000000000000000E+000
T = 14.3391029421069
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.3731285124223
Vee = 3.65175799512100
Vecp = 0.000000000000000E+000
T = 14.3390313950413
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.3731673478440
Vee = 3.65178104378499
Vecp = 0.000000000000000E+000
T = 14.3390488310575
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.9384420811438
Vee = 4.21975020807427
Vecp = 0.000000000000000E+000
T = 14.3385295747834
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.9384028212114
Vee = 4.21972938549388
Vecp = 0.000000000000000E+000
T = 14.3385112096982
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.9643640378411
Vee = 4.28581555898233
Vecp = 0.000000000000000E+000
T = 14.3328904890830
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0003 -14.55180760
-0.0000 -14.54948642
-0.0000 -14.54793746
-0.0455 -14.54942450
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0003 -14.55180826 -0.00000066 -0.00001800
-0.0040 -14.55181809 -0.00233167 -0.06344797
-0.0066 -14.55181229 -0.00387483 -0.10543948
-0.0482 -14.55142971 -0.00200520 -0.05456432
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0003 -14.55180821 -0.00000061 -0.00001670
-0.0035 -14.55185383 -0.00236741 -0.06442047
-0.0066 -14.55170944 -0.00377198 -0.10264084
-0.0482 -14.55129595 -0.00187145 -0.05092471
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0003 -14.41463382 0.13717378 3.73269027
-0.0019 -14.41467991 0.13480651 3.66827339
-0.0051 -14.41456894 0.13336852 3.62914373
-0.0424 -14.41419834 0.13522616 3.67969271
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0002 -14.38238031 0.16942729 4.61035315
-0.0012 -14.38239949 0.16708693 4.54666881
-0.0042 -14.38233731 0.16560015 4.50621135
-0.0413 -14.38210739 0.16731711 4.55293228
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0002 -14.38238123 0.16942637 4.61032814
-0.0013 -14.38240594 0.16708048 4.54649314
-0.0044 -14.38232069 0.16561677 4.50666371
-0.0418 -14.38206770 0.16735680 4.55401231
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0002 -14.38238014 0.16942746 4.61035770
-0.0013 -14.38241101 0.16707541 4.54635531
-0.0043 -14.38232338 0.16561408 4.50659048
-0.0418 -14.38205535 0.16736915 4.55434832
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0029 -14.38026881 0.17153879 4.66781000
-0.0034 -14.38026713 0.16921929 4.60469330
-0.0062 -14.38022799 0.16770947 4.56360896
-0.0515 -14.37991164 0.16951287 4.61268182
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0029 -14.38026856 0.17153904 4.66781683
-0.0034 -14.38026695 0.16921947 4.60469809
-0.0062 -14.38022902 0.16770844 4.56358098
-0.0515 -14.37991459 0.16950991 4.61260140
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0004 -14.33737712 0.21443048 5.83495280
-0.0023 -14.33597465 0.21351177 5.80995354
-0.0059 -14.33411460 0.21382286 5.81841867
-0.0414 -14.33578543 0.21363907 5.81341754
=========== =================== =================== ===================
* Number of unique alpha determinants 17777
* Number of unique beta determinants 103
.. >>>>> [ RES MEM : 3.272282 GB ] [ VIRT MEM : 6.046635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.338313 s ] [ CPU TIME: 5400.557504 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 102023
* Number of threads for diagonalization 28
* Memory(Gb) 1.463252760469913
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.5393199364 2.000798 0.173E-01 -14.5351699880 2.000809 0.689E-01 -14.3750912776 2.000341 0.689E-01 -14.3729286821 2.000449 0.274E-02 -14.3612097335 2.002000 0.900E+00 -14.3426997887 2.000180 0.237E-01 -14.2166046398 2.000023 0.228E+01 -14.2163251683 2.000019 0.883E-01 -14.2044948253 2.000230 0.146E+01 -14.1941328407 2.000011 0.262E+01
1 -14.5505371549 2.000053 0.146E-02 -14.5490560094 2.000059 0.640E-02 -14.4927067760 2.000071 0.497E+01 -14.3832881839 2.000336 0.527E+01 -14.3817571687 2.000028 0.740E-03 -14.3807347060 2.000038 0.165E+00 -14.3773573970 2.000013 0.124E-01 -14.3756408547 2.000119 0.126E+00 -14.2545393314 2.000003 0.606E-01 -14.2525999122 2.000022 0.206E+01
2 -14.5515738468 2.000011 0.678E-04 -14.5512919508 2.000014 0.123E-03 -14.5465470046 2.000005 0.133E-02 -14.4104120077 2.000188 0.192E+00 -14.3823026101 2.000002 0.462E-03 -14.3820422818 2.000010 0.410E-02 -14.3817249718 2.000021 0.279E-02 -14.3797396088 2.000001 0.114E-03 -14.3487183157 2.000029 0.112E+00 -14.3446873222 2.000022 0.393E-01
3 -14.5517542874 2.000001 0.719E-05 -14.5516867180 2.000001 0.265E-04 -14.5506964697 2.000001 0.358E-03 -14.4135698721 2.000035 0.196E-01 -14.3823565230 2.000000 0.453E-04 -14.3823082940 2.000001 0.117E-03 -14.3822470437 2.000002 0.236E-03 -14.3799571791 2.000000 0.319E-04 -14.3774197585 2.000001 0.146E-02 -14.3766966213 2.000004 0.595E-02
4 -14.5517778664 2.000000 0.141E-05 -14.5517522408 2.000000 0.647E-05 -14.5514567990 2.000001 0.495E-04 -14.4144360761 2.000004 0.200E-03 -14.3823654026 2.000000 0.157E-05 -14.3823516699 2.000000 0.349E-05 -14.3823285434 2.000000 0.936E-05 -14.3800103673 2.000000 0.278E-05 -14.3797922219 2.000000 0.191E-03 -14.3796602429 2.000000 0.242E-03
5 -14.5517839347 2.000000 0.623E-06 -14.5517774234 2.000000 0.173E-05 -14.5516874597 2.000000 0.121E-04 -14.4145637623 2.000000 0.162E-04 -14.3823676694 2.000000 0.328E-06 -14.3823633418 2.000000 0.109E-05 -14.3823499723 2.000000 0.332E-05 -14.3801155010 2.000000 0.306E-04 -14.3801012997 2.000000 0.323E-04 -14.3800199703 2.000000 0.855E-06
6 -14.5517865010 2.000000 0.274E-06 -14.5517861589 2.000000 0.631E-06 -14.5517522266 2.000000 0.498E-05 -14.4145955311 2.000000 0.554E-05 -14.3823685262 2.000000 0.134E-06 -14.3823670618 2.000000 0.376E-06 -14.3823606827 2.000000 0.836E-06 -14.3801998251 2.000000 0.788E-05 -14.3801952105 2.000000 0.825E-05 -14.3800224860 2.000000 0.252E-06
7 -14.5517892606 2.000000 0.247E-06 -14.5517876901 2.000000 0.117E-06 -14.5517727659 2.000000 0.182E-05 -14.4146100490 2.000000 0.138E-05 -14.3823689654 2.000000 0.480E-07 -14.3823684647 2.000000 0.130E-06 -14.3823654362 2.000000 0.302E-06 -14.3802264310 2.000000 0.304E-05 -14.3802239209 2.000000 0.360E-05 -14.3800233243 2.000000 0.928E-07
8 -14.5517905396 2.000000 0.122E-06 -14.5517882373 2.000000 0.593E-07 -14.5517825530 2.000000 0.748E-06 -14.4146149517 2.000000 0.481E-06 -14.3823691571 2.000000 0.244E-07 -14.3823690806 2.000000 0.728E-07 -14.3823675130 2.000000 0.163E-06 -14.3802372960 2.000000 0.116E-05 -14.3802362918 2.000000 0.148E-05 -14.3800236114 2.000000 0.279E-07
9 -14.5517911629 2.000000 0.632E-07 -14.5517885465 2.000000 0.279E-07 -14.5517878885 2.000000 0.436E-06 -14.4146166834 2.000000 0.156E-06 -14.3823694084 2.000000 0.438E-07 -14.3823692575 2.000000 0.176E-07 -14.3823686075 2.000000 0.126E-06 -14.3802417394 2.000000 0.438E-06 -14.3802413776 2.000000 0.464E-06 -14.3800237229 2.000000 0.702E-08
10 -14.5517914451 2.000000 0.210E-07 -14.5517901469 2.000000 0.158E-06 -14.5517886756 2.000000 0.906E-08 -14.4146173075 2.000000 0.556E-07 -14.3823695839 2.000000 0.175E-07 -14.3823693160 2.000000 0.994E-08 -14.3823691455 2.000000 0.519E-07 -14.3802435468 2.000000 0.208E-06 -14.3802433669 2.000000 0.239E-06 -14.3800237531 2.000000 0.286E-08
11 -14.5517915508 2.000000 0.610E-08 -14.5517910237 2.000000 0.502E-07 -14.5517887196 2.000000 0.251E-08 -14.4146175448 2.000000 0.231E-07 -14.3823696673 2.000000 0.698E-08 -14.3823694195 2.000000 0.172E-07 -14.3823693577 2.000000 0.460E-08 -14.3802445051 2.000000 0.110E-06 -14.3802443162 2.000000 0.110E-06 -14.3800237652 2.000000 0.133E-08
12 -14.5517915827 2.000000 0.210E-08 -14.5517912519 2.000000 0.162E-07 -14.5517887319 2.000000 0.693E-09 -14.4146176448 2.000000 0.852E-08 -14.3823697010 2.000000 0.289E-08 -14.3823695004 2.000000 0.590E-08 -14.3823693803 2.000000 0.263E-08 -14.3802449881 2.000000 0.526E-07 -14.3802448322 2.000000 0.455E-07 -14.3800237726 2.000000 0.850E-09
13 -14.5517915941 2.000000 0.727E-09 -14.5517913336 2.000000 0.445E-08 -14.5517887352 2.000000 0.185E-09 -14.4146176857 2.000000 0.366E-08 -14.3823697134 2.000000 0.942E-09 -14.3823695282 2.000000 0.175E-08 -14.3823693900 2.000000 0.842E-09 -14.3802451798 2.000000 0.170E-07 -14.3802450005 2.000000 0.160E-07 -14.3800237768 2.000000 0.548E-09
14 -14.5517915988 2.000000 0.278E-09 -14.5517913608 2.000000 0.174E-08 -14.5517887363 2.000000 0.671E-10 -14.4146177010 2.000000 0.125E-08 -14.3823697182 2.000000 0.326E-09 -14.3823695381 2.000000 0.721E-09 -14.3823693936 2.000000 0.246E-09 -14.3802452505 2.000000 0.569E-08 -14.3802450617 2.000000 0.490E-08 -14.3800237794 2.000000 0.232E-09
1 -14.5517915997 2.000000 0.135E-09 -14.5517913681 2.000000 0.679E-09 -14.5517887366 2.000000 0.299E-10 -14.4146177045 2.000000 0.573E-09 -14.3823697194 1.999999 0.156E-09 -14.3823695407 1.999999 0.386E-09 -14.3823693944 1.999999 0.104E-09 -14.3802452626 2.000000 0.264E-08 -14.3802450796 2.000000 0.238E-08 -14.3800237802 1.999999 0.154E-09
2 -14.5517916004 2.000000 0.747E-10 -14.5517913720 2.000000 0.331E-09 -14.5517887367 2.000000 0.126E-10 -14.4146177061 2.000000 0.117E-08 -14.3823697201 1.999999 0.202E-09 -14.3823695422 1.999999 0.186E-08 -14.3823693947 1.999999 0.214E-09 -14.3802452709 2.000000 0.458E-08 -14.3802450869 2.000000 0.638E-08 -14.3800237805 1.999999 0.348E-09
3 -14.5517916007 2.000000 0.442E-10 -14.5517913738 2.000000 0.189E-09 -14.5517887367 2.000000 0.559E-11 -14.4146177067 2.000000 0.255E-08 -14.3823697204 1.999999 0.126E-09 -14.3823695430 1.999999 0.284E-08 -14.3823693949 1.999999 0.778E-09 -14.3802452741 2.000000 0.154E-07 -14.3802450899 2.000000 0.124E-07 -14.3800237807 1.999999 0.144E-08
4 -14.5517916009 2.000000 0.185E-10 -14.5517913747 2.000000 0.944E-10 -14.5517887368 2.000000 0.342E-11 -14.4146177070 2.000000 0.461E-09 -14.3823697206 1.999999 0.253E-10 -14.3823695434 1.999999 0.255E-09 -14.3823693950 1.999999 0.207E-09 -14.3802452753 2.000000 0.262E-08 -14.3802450911 2.000000 0.759E-09 -14.3800237808 1.999999 0.261E-09
5 -14.5517916009 2.000000 0.703E-11 -14.5517913750 2.000000 0.344E-10 -14.5517887368 2.000000 0.147E-11 -14.4146177071 2.000000 0.630E-10 -14.3823697206 1.999999 0.111E-10 -14.3823695437 1.999999 0.377E-10 -14.3823693951 1.999999 0.216E-10 -14.3802452759 2.000000 0.170E-09 -14.3802450916 2.000000 0.119E-09 -14.3800237808 1.999999 0.224E-10
6 -14.5517916009 2.000000 0.245E-11 -14.5517913751 2.000000 0.121E-10 -14.5517887368 2.000000 0.559E-12 -14.4146177072 2.000000 0.133E-10 -14.3823697207 1.999999 0.368E-11 -14.3823695437 1.999999 0.144E-10 -14.3823693951 1.999999 0.403E-11 -14.3802452762 2.000000 0.511E-10 -14.3802450919 2.000000 0.431E-10 -14.3800237808 1.999999 0.398E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.740059 GB ] [ VIRT MEM : 7.507633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 487.991632 s ] [ CPU TIME: 13238.323421 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.520451 GB ] [ VIRT MEM : 6.287273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 487.996219 s ] [ CPU TIME: 13238.451927 s ] <<<<< ..
* Energy of state 1 -14.55179160092159
* S^2 of state 1 2.000000384118941
* Energy of state 2 -14.55179137512629
* S^2 of state 2 1.999999930145775
* Energy of state 3 -14.55178873678946
* S^2 of state 3 2.000000041849806
* Energy of state 4 -14.41461770718333
* S^2 of state 4 2.000000210776002
* Energy of state 5 -14.38236972066989
* S^2 of state 5 1.999999074764399
* Energy of state 6 -14.38236954373563
* S^2 of state 6 1.999999186634652
* Energy of state 7 -14.38236939508268
* S^2 of state 7 1.999999142123321
* Energy of state 8 -14.38024527617037
* S^2 of state 8 1.999999916961736
* Energy of state 9 -14.38024509189752
* S^2 of state 9 1.999999518632131
* Energy of state 10 -14.38002378083775
* S^2 of state 10 1.999999097513707
* Saved determinants 102023
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.334648 GB ] [ VIRT MEM : 6.100624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.838593 s ] [ CPU TIME: 13261.413332 s ] <<<<< ..
* Number of generators 89821
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.065448 1.065447 1.005303 1.014019
1.005253 1.005253 1.000000 1.229390 1.229389
1.001737
.. >>>>> [ RES MEM : 3.307671 GB ] [ VIRT MEM : 6.075253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.893715 s ] [ CPU TIME: 13262.956337 s ] <<<<< ..
* Number of selectors 89821
* pt2_n_tasks_max 9
* PT2 Energy denominator -14.55179160092159
* PT2 Energy denominator -14.55179137512629
* PT2 Energy denominator -14.55178873678946
* PT2 Energy denominator -14.41461770718333
* PT2 Energy denominator -14.38236972066989
* PT2 Energy denominator -14.38236954373563
* PT2 Energy denominator -14.38236939508268
* PT2 Energy denominator -14.38024527617037
* PT2 Energy denominator -14.38024509189752
* PT2 Energy denominator -14.38002378083775
.. >>>>> [ RES MEM : 3.560875 GB ] [ VIRT MEM : 6.327965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 490.080652 s ] [ CPU TIME: 13268.189655 s ] <<<<< ..
* Number of generators 29467
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.560875 GB ] [ VIRT MEM : 6.327965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 490.108332 s ] [ CPU TIME: 13268.958712 s ] <<<<< ..
* Number of selectors 29467
* pt2_n_tasks_max 3
* Number of tasks 29487
* Number of fragmented tasks 10
* Number of threads for PT2 28
* Memory (Gb) 0.6675537865236402
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551805 0.578E-05 0.000175 0.927E-04 0.000001 0.368E-06 2.5194
95 -14.551807 0.490E-06 0.000221 0.817E-05 0.000001 0.326E-07 3.6682
248 -14.551808 0.298E-06 0.000225 0.514E-05 0.000001 0.198E-07 4.6915
432 -14.551807 0.214E-06 0.000222 0.354E-05 0.000001 0.147E-07 5.6920
685 -14.551808 0.176E-06 0.000226 0.286E-05 0.000001 0.121E-07 6.6925
974 -14.551808 0.148E-06 0.000228 0.239E-05 0.000001 0.102E-07 7.7848
1442 -14.551808 0.124E-06 0.000229 0.200E-05 0.000001 0.853E-08 8.8104
1965 -14.551808 0.103E-06 0.000227 0.165E-05 0.000001 0.717E-08 9.8140
2520 -14.551808 0.915E-07 0.000227 0.145E-05 0.000001 0.637E-08 10.9122
3229 -14.551808 0.806E-07 0.000227 0.126E-05 0.000001 0.565E-08 11.9122
3821 -14.551808 0.734E-07 0.000227 0.114E-05 0.000001 0.516E-08 12.9123
4615 -14.551808 0.677E-07 0.000227 0.105E-05 0.000001 0.477E-08 13.9232
5578 -14.551808 0.620E-07 0.000227 0.968E-06 0.000001 0.435E-08 14.9291
6603 -14.551808 0.566E-07 0.000227 0.885E-06 0.000001 0.397E-08 15.9292
7632 -14.551808 0.523E-07 0.000226 0.814E-06 0.000001 0.368E-08 16.9316
8787 -14.551808 0.489E-07 0.000227 0.763E-06 0.000001 0.344E-08 17.9368
9670 -14.551808 0.467E-07 0.000227 0.728E-06 0.000001 0.328E-08 18.9494
10987 -14.551808 0.438E-07 0.000227 0.682E-06 0.000001 0.308E-08 19.9611
12329 -14.551808 0.412E-07 0.000226 0.639E-06 0.000001 0.290E-08 20.9714
13744 -14.551808 0.389E-07 0.000226 0.604E-06 0.000001 0.275E-08 21.9983
15207 -14.551808 0.373E-07 0.000227 0.581E-06 0.000001 0.263E-08 23.0068
16778 -14.551808 0.357E-07 0.000227 0.556E-06 0.000001 0.251E-08 24.0088
18291 -14.551808 0.343E-07 0.000227 0.536E-06 0.000001 0.241E-08 25.0197
19857 -14.551808 0.329E-07 0.000227 0.513E-06 0.000001 0.231E-08 26.0222
21411 -14.551808 0.316E-07 0.000227 0.493E-06 0.000001 0.222E-08 27.0223
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.405830 GB ] [ VIRT MEM : 6.256344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 517.670054 s ] [ CPU TIME: 14000.085734 s ] <<<<< ..
* Number of generators 29241
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.405830 GB ] [ VIRT MEM : 6.256344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 517.697623 s ] [ CPU TIME: 14000.823971 s ] <<<<< ..
* Number of selectors 29241
* pt2_n_tasks_max 3
* Number of tasks 29261
* Number of fragmented tasks 10
* Number of threads for PT2 28
* Memory (Gb) 0.6673338192328810
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551805 0.577E-05 0.000178 0.926E-04 0.000001 0.366E-06 2.5625
95 -14.551807 0.494E-06 0.000223 0.822E-05 0.000001 0.332E-07 3.6909
219 -14.551807 0.308E-06 0.000226 0.524E-05 0.000001 0.208E-07 4.7024
416 -14.551807 0.219E-06 0.000225 0.365E-05 0.000001 0.150E-07 5.7278
685 -14.551808 0.175E-06 0.000229 0.287E-05 0.000001 0.120E-07 6.8051
966 -14.551808 0.149E-06 0.000231 0.241E-05 0.000001 0.102E-07 7.8114
1317 -14.551808 0.130E-06 0.000232 0.211E-05 0.000001 0.893E-08 8.8606
1831 -14.551808 0.108E-06 0.000232 0.173E-05 0.000001 0.750E-08 9.8811
2384 -14.551808 0.950E-07 0.000231 0.150E-05 0.000001 0.661E-08 10.9059
2901 -14.551808 0.854E-07 0.000231 0.134E-05 0.000001 0.597E-08 11.9402
3674 -14.551808 0.758E-07 0.000230 0.119E-05 0.000001 0.533E-08 13.0180
4589 -14.551808 0.683E-07 0.000230 0.106E-05 0.000001 0.481E-08 14.0255
5536 -14.551808 0.625E-07 0.000231 0.976E-06 0.000001 0.439E-08 15.0316
6341 -14.551808 0.583E-07 0.000230 0.912E-06 0.000001 0.409E-08 16.0344
7333 -14.551808 0.538E-07 0.000230 0.838E-06 0.000001 0.379E-08 17.0816
8603 -14.551808 0.497E-07 0.000230 0.776E-06 0.000001 0.349E-08 18.0816
9876 -14.551808 0.465E-07 0.000230 0.725E-06 0.000001 0.327E-08 19.0817
11172 -14.551808 0.437E-07 0.000230 0.680E-06 0.000001 0.308E-08 20.0838
12588 -14.551808 0.411E-07 0.000230 0.638E-06 0.000001 0.290E-08 21.0850
14009 -14.551808 0.390E-07 0.000230 0.607E-06 0.000001 0.275E-08 22.0851
15448 -14.551808 0.373E-07 0.000230 0.582E-06 0.000001 0.263E-08 23.0852
17019 -14.551808 0.357E-07 0.000230 0.557E-06 0.000001 0.251E-08 24.0926
18583 -14.551808 0.343E-07 0.000230 0.537E-06 0.000001 0.241E-08 25.1100
20137 -14.551808 0.330E-07 0.000230 0.515E-06 0.000001 0.232E-08 26.1132
21767 -14.551808 0.316E-07 0.000230 0.495E-06 0.000001 0.222E-08 27.1268
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.306583 GB ] [ VIRT MEM : 6.157951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 545.368130 s ] [ CPU TIME: 14730.125496 s ] <<<<< ..
* Number of generators 15289
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.306583 GB ] [ VIRT MEM : 6.157951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 545.391767 s ] [ CPU TIME: 14730.757787 s ] <<<<< ..
* Number of selectors 15289
* pt2_n_tasks_max 2
* Number of tasks 15296
* Number of fragmented tasks 7
* Number of threads for PT2 28
* Memory (Gb) 0.6534684040769935
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551806 0.480E-05 0.000242 0.817E-04 0.000001 0.284E-06 2.0834
382 -14.551808 0.293E-06 0.000268 0.469E-05 0.000002 0.201E-07 3.1070
806 -14.551808 0.196E-06 0.000266 0.303E-05 0.000002 0.137E-07 4.1670
1426 -14.551808 0.147E-06 0.000265 0.232E-05 0.000002 0.102E-07 5.2241
2282 -14.551808 0.114E-06 0.000263 0.177E-05 0.000002 0.796E-08 6.2393
3299 -14.551808 0.950E-07 0.000264 0.148E-05 0.000002 0.665E-08 7.2441
4824 -14.551808 0.797E-07 0.000266 0.126E-05 0.000002 0.554E-08 8.2442
6336 -14.551808 0.693E-07 0.000266 0.110E-05 0.000002 0.481E-08 9.2450
8170 -14.551808 0.613E-07 0.000266 0.979E-06 0.000002 0.424E-08 10.2526
10256 -14.551808 0.544E-07 0.000266 0.863E-06 0.000002 0.377E-08 11.2564
12582 -14.551808 0.491E-07 0.000265 0.782E-06 0.000002 0.340E-08 12.2684
15071 -14.551808 0.448E-07 0.000265 0.713E-06 0.000002 0.310E-08 13.2703
15155 -14.551808 0.00 0.000265 0.00 0.000002 0.00 13.3046
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.252483 GB ] [ VIRT MEM : 6.100815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 559.163534 s ] [ CPU TIME: 15087.408033 s ] <<<<< ..
* Number of generators 17186
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.252483 GB ] [ VIRT MEM : 6.100815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 559.187780 s ] [ CPU TIME: 15088.056979 s ] <<<<< ..
* Number of selectors 17186
* pt2_n_tasks_max 2
* Number of tasks 17194
* Number of fragmented tasks 8
* Number of threads for PT2 28
* Memory (Gb) 0.6553147666901350
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.414634 0.435E-05 0.000224 0.703E-04 0.000001 0.274E-06 1.9087
277 -14.414633 0.195E-06 0.000215 0.321E-05 0.000001 0.125E-07 3.0456
683 -14.414633 0.157E-06 0.000216 0.244E-05 0.000001 0.106E-07 4.0460
1284 -14.414633 0.112E-06 0.000217 0.175E-05 0.000001 0.746E-08 5.1100
2137 -14.414633 0.843E-07 0.000216 0.134E-05 0.000001 0.556E-08 6.1102
3376 -14.414633 0.671E-07 0.000215 0.106E-05 0.000001 0.445E-08 7.1316
4687 -14.414633 0.572E-07 0.000215 0.913E-06 0.000001 0.375E-08 8.1388
6210 -14.414633 0.483E-07 0.000215 0.780E-06 0.000001 0.314E-08 9.1390
7937 -14.414633 0.412E-07 0.000215 0.669E-06 0.000001 0.267E-08 10.1390
9720 -14.414633 0.362E-07 0.000214 0.586E-06 0.000001 0.236E-08 11.1448
11612 -14.414633 0.333E-07 0.000214 0.536E-06 0.000001 0.218E-08 12.1482
13658 -14.414633 0.310E-07 0.000214 0.499E-06 0.000001 0.203E-08 13.1484
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.305008 GB ] [ VIRT MEM : 6.154533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 572.975998 s ] [ CPU TIME: 15455.806791 s ] <<<<< ..
* Number of generators 28504
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.305008 GB ] [ VIRT MEM : 6.154533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 573.003315 s ] [ CPU TIME: 15456.565637 s ] <<<<< ..
* Number of selectors 28504
* pt2_n_tasks_max 3
* Number of tasks 28522
* Number of fragmented tasks 9
* Number of threads for PT2 28
* Memory (Gb) 0.6666164922714233
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382378 0.132E-05 0.000111 0.227E-04 0.000001 0.780E-07 2.5590
131 -14.382380 0.235E-06 0.000141 0.351E-05 0.000001 0.162E-07 3.7536
254 -14.382380 0.189E-06 0.000147 0.294E-05 0.000001 0.128E-07 4.9717
485 -14.382380 0.143E-06 0.000149 0.218E-05 0.000001 0.974E-08 5.9930
765 -14.382380 0.107E-06 0.000146 0.163E-05 0.000001 0.732E-08 7.0016
1158 -14.382380 0.900E-07 0.000147 0.139E-05 0.000001 0.606E-08 8.0307
1497 -14.382380 0.802E-07 0.000148 0.123E-05 0.000001 0.542E-08 9.0308
2075 -14.382380 0.689E-07 0.000148 0.106E-05 0.000001 0.466E-08 10.0411
2780 -14.382380 0.598E-07 0.000148 0.923E-06 0.000001 0.403E-08 11.0411
3554 -14.382380 0.533E-07 0.000149 0.832E-06 0.000001 0.357E-08 12.0521
4481 -14.382380 0.486E-07 0.000149 0.776E-06 0.000001 0.321E-08 13.0557
5391 -14.382380 0.439E-07 0.000149 0.699E-06 0.000001 0.290E-08 14.0663
6422 -14.382380 0.399E-07 0.000149 0.635E-06 0.000001 0.264E-08 15.0734
7525 -14.382380 0.368E-07 0.000148 0.590E-06 0.000001 0.242E-08 16.0735
8694 -14.382380 0.343E-07 0.000148 0.549E-06 0.000001 0.226E-08 17.0871
10041 -14.382380 0.320E-07 0.000149 0.514E-06 0.000001 0.211E-08 18.0886
11377 -14.382380 0.298E-07 0.000148 0.478E-06 0.000001 0.197E-08 19.1048
12765 -14.382380 0.282E-07 0.000148 0.455E-06 0.000001 0.186E-08 20.1533
14270 -14.382380 0.265E-07 0.000148 0.426E-06 0.000001 0.175E-08 21.1534
15774 -14.382380 0.251E-07 0.000148 0.403E-06 0.000001 0.166E-08 22.1573
17233 -14.382380 0.240E-07 0.000148 0.385E-06 0.000001 0.158E-08 23.1573
18835 -14.382380 0.229E-07 0.000148 0.366E-06 0.000001 0.151E-08 24.1643
20466 -14.382380 0.219E-07 0.000148 0.350E-06 0.000001 0.145E-08 25.1647
22063 -14.382380 0.210E-07 0.000148 0.336E-06 0.000001 0.139E-08 26.1659
23690 -14.382380 0.203E-07 0.000148 0.324E-06 0.000001 0.134E-08 27.1660
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.257690 GB ] [ VIRT MEM : 6.106190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 600.711278 s ] [ CPU TIME: 16207.535092 s ] <<<<< ..
* Number of generators 28762
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.257690 GB ] [ VIRT MEM : 6.106190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 600.738736 s ] [ CPU TIME: 16208.297824 s ] <<<<< ..
* Number of selectors 28762
* pt2_n_tasks_max 3
* Number of tasks 28780
* Number of fragmented tasks 9
* Number of threads for PT2 28
* Memory (Gb) 0.6668676053732634
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382377 0.121E-05 0.000109 0.207E-04 0.000001 0.717E-07 2.4751
83 -14.382379 0.309E-06 0.000137 0.461E-05 0.000001 0.212E-07 3.4880
210 -14.382380 0.216E-06 0.000145 0.337E-05 0.000001 0.146E-07 4.6924
409 -14.382380 0.152E-06 0.000146 0.233E-05 0.000001 0.103E-07 5.7117
688 -14.382380 0.113E-06 0.000145 0.172E-05 0.000001 0.773E-08 6.8277
1087 -14.382380 0.896E-07 0.000144 0.136E-05 0.000001 0.612E-08 7.8683
1450 -14.382380 0.790E-07 0.000145 0.120E-05 0.000001 0.540E-08 8.9090
1985 -14.382380 0.689E-07 0.000146 0.105E-05 0.000001 0.467E-08 10.0238
2684 -14.382380 0.598E-07 0.000146 0.918E-06 0.000001 0.405E-08 11.0379
3434 -14.382380 0.534E-07 0.000146 0.831E-06 0.000001 0.359E-08 12.0672
4356 -14.382380 0.482E-07 0.000147 0.764E-06 0.000001 0.321E-08 13.0674
5192 -14.382380 0.441E-07 0.000147 0.702E-06 0.000001 0.293E-08 14.0765
6229 -14.382380 0.397E-07 0.000146 0.630E-06 0.000001 0.264E-08 15.0954
7256 -14.382380 0.370E-07 0.000146 0.591E-06 0.000001 0.245E-08 16.1098
8444 -14.382380 0.343E-07 0.000146 0.549E-06 0.000001 0.227E-08 17.1106
9722 -14.382380 0.319E-07 0.000146 0.512E-06 0.000001 0.211E-08 18.1304
11015 -14.382380 0.300E-07 0.000146 0.481E-06 0.000001 0.198E-08 19.1496
12373 -14.382380 0.283E-07 0.000146 0.453E-06 0.000001 0.187E-08 20.1518
13778 -14.382380 0.268E-07 0.000146 0.429E-06 0.000001 0.177E-08 21.1582
15209 -14.382380 0.253E-07 0.000146 0.406E-06 0.000001 0.167E-08 22.1582
16721 -14.382380 0.241E-07 0.000146 0.387E-06 0.000001 0.159E-08 23.1718
18210 -14.382380 0.232E-07 0.000146 0.371E-06 0.000001 0.153E-08 24.1778
19791 -14.382380 0.221E-07 0.000146 0.354E-06 0.000001 0.146E-08 25.1782
21358 -14.382380 0.212E-07 0.000146 0.339E-06 0.000001 0.141E-08 26.1784
22952 -14.382380 0.205E-07 0.000146 0.327E-06 0.000001 0.135E-08 27.1784
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.311668 GB ] [ VIRT MEM : 6.158314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 628.483127 s ] [ CPU TIME: 16961.523852 s ] <<<<< ..
* Number of generators 15143
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.311668 GB ] [ VIRT MEM : 6.158314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 628.506756 s ] [ CPU TIME: 16962.155866 s ] <<<<< ..
* Number of selectors 15143
* pt2_n_tasks_max 2
* Number of tasks 15151
* Number of fragmented tasks 8
* Number of threads for PT2 28
* Memory (Gb) 0.6533263013139368
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382379 0.128E-05 0.000139 0.209E-04 0.000001 0.830E-07 2.0932
394 -14.382380 0.143E-06 0.000150 0.233E-05 0.000001 0.939E-08 3.1011
796 -14.382380 0.962E-07 0.000147 0.154E-05 0.000001 0.637E-08 4.1333
1515 -14.382380 0.720E-07 0.000148 0.115E-05 0.000001 0.479E-08 5.1497
2451 -14.382380 0.570E-07 0.000148 0.924E-06 0.000001 0.375E-08 6.1902
3604 -14.382380 0.472E-07 0.000148 0.763E-06 0.000001 0.310E-08 7.1902
4960 -14.382380 0.396E-07 0.000148 0.634E-06 0.000001 0.263E-08 8.1910
6540 -14.382380 0.346E-07 0.000148 0.553E-06 0.000001 0.230E-08 9.1965
8462 -14.382380 0.304E-07 0.000148 0.485E-06 0.000001 0.202E-08 10.1968
10561 -14.382380 0.272E-07 0.000148 0.436E-06 0.000001 0.180E-08 11.1968
12781 -14.382380 0.246E-07 0.000148 0.393E-06 0.000001 0.163E-08 12.1969
14913 -14.382380 0.229E-07 0.000148 0.365E-06 0.000001 0.152E-08 13.2057
15035 -14.382380 0.00 0.000148 0.00 0.000001 0.00 13.2489
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.303658 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.193771 s ] [ CPU TIME: 17325.687805 s ] <<<<< ..
* Number of generators 21569
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.303658 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.219193 s ] [ CPU TIME: 17326.393548 s ] <<<<< ..
* Number of selectors 21569
* pt2_n_tasks_max 3
* Number of tasks 21585
* Number of fragmented tasks 8
* Number of threads for PT2 28
* Memory (Gb) 0.6598666110262275
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380265 0.519E-05 0.000278 0.807E-04 0.000002 0.348E-06 2.4179
209 -14.380266 0.245E-06 0.000282 0.355E-05 0.000002 0.186E-07 3.4180
393 -14.380266 0.196E-06 0.000284 0.290E-05 0.000002 0.144E-07 4.4696
697 -14.380266 0.164E-06 0.000283 0.237E-05 0.000002 0.124E-07 5.4730
1125 -14.380266 0.133E-06 0.000284 0.191E-05 0.000002 0.101E-07 6.4787
1810 -14.380266 0.107E-06 0.000284 0.153E-05 0.000002 0.809E-08 7.5984
2575 -14.380266 0.957E-07 0.000286 0.138E-05 0.000002 0.728E-08 8.6526
3504 -14.380266 0.815E-07 0.000285 0.121E-05 0.000002 0.610E-08 9.7044
4524 -14.380266 0.741E-07 0.000286 0.109E-05 0.000002 0.560E-08 10.7044
5634 -14.380266 0.656E-07 0.000286 0.974E-06 0.000002 0.494E-08 11.7045
7077 -14.380266 0.580E-07 0.000285 0.864E-06 0.000002 0.437E-08 12.7763
8626 -14.380266 0.525E-07 0.000285 0.786E-06 0.000002 0.394E-08 13.8482
10327 -14.380266 0.488E-07 0.000286 0.724E-06 0.000002 0.368E-08 14.8484
12033 -14.380266 0.455E-07 0.000286 0.675E-06 0.000002 0.344E-08 15.8579
13807 -14.380266 0.422E-07 0.000286 0.626E-06 0.000002 0.319E-08 16.8583
15721 -14.380266 0.392E-07 0.000285 0.578E-06 0.000002 0.296E-08 17.8732
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.304722 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 660.606984 s ] [ CPU TIME: 17821.594744 s ] <<<<< ..
* Number of generators 21567
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.304722 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 660.632408 s ] [ CPU TIME: 17822.284285 s ] <<<<< ..
* Number of selectors 21567
* pt2_n_tasks_max 3
* Number of tasks 21583
* Number of fragmented tasks 8
* Number of threads for PT2 28
* Memory (Gb) 0.6598646644130349
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380265 0.520E-05 0.000281 0.808E-04 0.000002 0.348E-06 2.5340
194 -14.380266 0.259E-06 0.000288 0.386E-05 0.000002 0.193E-07 3.5938
407 -14.380266 0.195E-06 0.000288 0.292E-05 0.000002 0.143E-07 4.6043
704 -14.380266 0.164E-06 0.000287 0.239E-05 0.000002 0.124E-07 5.7074
1216 -14.380266 0.129E-06 0.000288 0.186E-05 0.000002 0.970E-08 6.7075
1855 -14.380266 0.108E-06 0.000288 0.155E-05 0.000002 0.823E-08 7.7138
2577 -14.380266 0.961E-07 0.000290 0.138E-05 0.000002 0.730E-08 8.7753
3509 -14.380266 0.819E-07 0.000289 0.121E-05 0.000002 0.617E-08 9.8051
4467 -14.380266 0.742E-07 0.000289 0.110E-05 0.000002 0.561E-08 10.8110
5621 -14.380266 0.653E-07 0.000289 0.968E-06 0.000002 0.492E-08 11.8724
7043 -14.380266 0.582E-07 0.000289 0.865E-06 0.000002 0.439E-08 12.8807
8497 -14.380266 0.527E-07 0.000289 0.787E-06 0.000002 0.396E-08 13.8892
10142 -14.380266 0.491E-07 0.000289 0.730E-06 0.000002 0.372E-08 14.8904
11869 -14.380266 0.458E-07 0.000289 0.677E-06 0.000002 0.346E-08 15.8928
13716 -14.380266 0.424E-07 0.000289 0.627E-06 0.000002 0.321E-08 16.8933
15598 -14.380266 0.393E-07 0.000289 0.579E-06 0.000002 0.297E-08 17.8939
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.310017 GB ] [ VIRT MEM : 6.156769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 679.051428 s ] [ CPU TIME: 18321.168280 s ] <<<<< ..
* Number of generators 15439
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.310017 GB ] [ VIRT MEM : 6.156769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 679.075059 s ] [ CPU TIME: 18321.800292 s ] <<<<< ..
* Number of selectors 15439
* pt2_n_tasks_max 2
* Number of tasks 15446
* Number of fragmented tasks 7
* Number of threads for PT2 28
* Memory (Gb) 0.6536144000664353
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380290 0.130E-04 0.004317 0.209E-03 0.000017 0.828E-06 2.9025
570 -14.380300 0.120E-06 0.004463 0.175E-05 0.000018 0.979E-08 4.0285
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.311830392181843E-006 -2.331678493200733E-010 1.766671239340931E-010
4.961911444142176E-007 1.839561906489304E-007 -9.271800985007432E-009
1.131362192681292E-009 5.287283870989377E-007 1.647844729492595E-011
-4.151956879253369E-007
-2.331678493200733E-010 1.321358850035413E-006 -1.865291326377252E-010
2.358714616665824E-010 9.759452552066062E-009 1.906407150903685E-007
1.121422694671901E-009 -3.146376269327322E-011 2.777354298991930E-011
5.406020404217855E-010
1.766671239340931E-010 -1.865291326377252E-010 1.587426224511718E-006
1.300594401876828E-012 1.961965179156090E-009 1.544519154501533E-009
-2.181695183209597E-007 1.246255966542323E-009 2.676936189845952E-010
2.544919341629427E-011
4.961911444142176E-007 2.358714616665824E-010 1.300594401876828E-012
1.273419765289210E-006 -1.685360695328731E-010 4.396623077959375E-011
9.474668137758348E-013 -1.575925981033838E-010 -1.425197428902235E-011
6.448770242216842E-007
1.839561906489304E-007 9.759452552066062E-009 1.961965179156090E-009
-1.685360695328731E-010 8.239144884575566E-007 -8.864303579614812E-010
-6.064385620828264E-011 2.520979361571625E-011 7.717543636125149E-012
2.789429911658138E-011
-9.271800985007432E-009 1.906407150903685E-007 1.544519154501533E-009
4.396623077959375E-011 -8.864303579614812E-010 8.176563292407194E-007
-6.147894716407243E-011 1.932429735474935E-011 7.008246709089899E-012
-6.248266530354029E-010
1.131362192681292E-009 1.121422694671901E-009 -2.181695183209597E-007
9.474668137758348E-013 -6.064385620828264E-011 -6.147894716407243E-011
8.373132417000760E-007 2.184249994503907E-010 -5.927020112252447E-011
-1.215742061613549E-011
5.287283870989377E-007 -3.146376269327322E-011 1.246255966542323E-009
-1.575925981033838E-010 2.520979361571625E-011 1.932429735474935E-011
2.184249994503907E-010 1.699967301167345E-006 5.802243040599958E-009
-2.407124064482968E-010
1.647844729492595E-011 2.777354298991930E-011 2.676936189845952E-010
-1.425197428902235E-011 7.717543636125149E-012 7.008246709089899E-012
-5.927020112252447E-011 5.802243040599958E-009 1.721761587716769E-006
2.569547358180838E-010
-4.151956879253369E-007 5.406020404217855E-010 2.544919341629427E-011
6.448770242216842E-007 2.789429911658138E-011 -6.248266530354029E-010
-1.215742061613549E-011 -2.407124064482968E-010 2.569547358180838E-010
1.820507919177903E-005
-------
.. >>>>> [ RES MEM : 3.237595 GB ] [ VIRT MEM : 5.988400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 683.871964 s ] [ CPU TIME: 18453.501613 s ] <<<<< ..
* Number of generators 89821
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.065448 1.065447 1.005303 1.014019
1.005253 1.005253 1.000000 1.229390 1.229389
1.001737
.. >>>>> [ RES MEM : 3.237595 GB ] [ VIRT MEM : 5.988400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 683.878370 s ] [ CPU TIME: 18453.680840 s ] <<<<< ..
* Number of selectors 89821
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.065448 1.065447 1.005303 1.014019
1.005253 1.005253 1.000000 1.229390 1.229389
1.001737
* Correlation ratio 0.9995763226677354
Summary at N_det = 102023
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.55179160 -14.55179138 -14.55178874 -14.41461771 -14.38236972 -14.38236954 -14.38236940 -14.38024528 -14.38024509 -14.38002378
# Excit. (au) 0.00000000 0.00000023 0.00000286 0.13717389 0.16942188 0.16942206 0.16942221 0.17154632 0.17154651 0.17176782
# Excit. (eV) 0.00000000 0.00000614 0.00007794 3.73269323 4.61020598 4.61021080 4.61021484 4.66801509 4.66802010 4.67404228
# PT2 -0.00001621 0.00000003 -0.00001640 0.00000003 -0.00001931 0.00000000 -0.00001555 0.00000003 -0.00001038 0.00000002 -0.00001025 0.00000002 -0.00001048 0.00000000 -0.00002067 0.00000004 -0.00002093 0.00000004 -0.00027641 0.00000011
# rPT2 -0.00001621 0.00000003 -0.00001640 0.00000003 -0.00001931 0.00000000 -0.00001555 0.00000003 -0.00001038 0.00000002 -0.00001025 0.00000002 -0.00001048 0.00000000 -0.00002067 0.00000004 -0.00002093 0.00000004 -0.00027641 0.00000011
#
# E+PT2 -14.55180781 0.00000003 -14.55180777 0.00000003 -14.55180805 0.00000000 -14.41463326 0.00000003 -14.38238010 0.00000002 -14.38237980 0.00000002 -14.38237987 0.00000000 -14.38026594 0.00000004 -14.38026602 0.00000004 -14.38030019 0.00000011
# E+rPT2 -14.55180781 0.00000003 -14.55180777 0.00000003 -14.55180805 0.00000000 -14.41463326 0.00000003 -14.38238010 0.00000002 -14.38237980 0.00000002 -14.38237987 0.00000000 -14.38026594 0.00000004 -14.38026602 0.00000004 -14.38030019 0.00000011
# Excit. (au) 0.00000000 0.00000004 0.00000004 0.00000004 -0.00000024 0.00000003 0.13717455 0.00000004 0.16942771 0.00000004 0.16942801 0.00000004 0.16942793 0.00000003 0.17154186 0.00000005 0.17154179 0.00000005 0.17150762 0.00000011
# Excit. (eV) 0.00000000 0.00000121 0.00000098 0.00000121 -0.00000643 0.00000086 3.73271114 0.00000120 4.61036468 0.00000102 4.61037290 0.00000102 4.61037073 0.00000086 4.66789372 0.00000137 4.66789173 0.00000137 4.66696180 0.00000304
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 102023
N_states = 10
N_sop = 32657
* State 1
< S^2 > = 2.00000038411894
E = -14.5517916009216
Variance = 2.265547987605589E-004 +/- 4.921184011050665E-007
PT norm = 1.145351645645058E-003 +/- 9.682935994051323E-007
PT2 = -1.620866211438461E-005 +/- 3.153992626011852E-008
rPT2 = -1.620864085139692E-005 +/- 3.153988488513897E-008
E+PT2 = -14.5518078095837 +/- 3.153992626011852E-008
E+rPT2 = -14.5518078095624 +/- 3.153988488513897E-008
* State 2
< S^2 > = 1.99999993014577
E = -14.5517913751263
Variance = 2.299662020161965E-004 +/- 4.941282922533820E-007
PT norm = 1.149503740766168E-003 +/- 9.649872653719550E-007
PT2 = -1.639840864186338E-005 +/- 3.155692362394502E-008
rPT2 = -1.639838697370962E-005 +/- 3.155688192597980E-008
E+PT2 = -14.5518077735349 +/- 3.155692362394502E-008
E+rPT2 = -14.5518077735133 +/- 3.155688192597980E-008
* State 3
< S^2 > = 2.00000004184981
E = -14.5517887367895
Variance = 2.652016954581650E-004 +/- 0.000000000000000E+000
PT norm = 1.259931039585786E-003 +/- 0.000000000000000E+000
PT2 = -1.930924491048980E-005 +/- 0.000000000000000E+000
rPT2 = -1.930921425853671E-005 +/- 0.000000000000000E+000
E+PT2 = -14.5518080460344 +/- 0.000000000000000E+000
E+rPT2 = -14.5518080460037 +/- 0.000000000000000E+000
* State 4
< S^2 > = 2.00000021077600
E = -14.4146177071833
Variance = 2.140284367906596E-004 +/- 4.988074511407542E-007
PT norm = 1.128459022423592E-003 +/- 8.966281103559888E-007
PT2 = -1.555046031258868E-005 +/- 3.097851892787797E-008
rPT2 = -1.555044051035038E-005 +/- 3.097847947926991E-008
E+PT2 = -14.4146332576436 +/- 3.097851892787797E-008
E+rPT2 = -14.4146332576238 +/- 3.097847947926991E-008
* State 5
< S^2 > = 1.99999907476440
E = -14.3823697206699
Variance = 1.475652677267369E-004 +/- 3.235336210595927E-007
PT norm = 9.076973551011133E-004 +/- 7.369448670476599E-007
PT2 = -1.037675276106622E-005 +/- 2.022982433747309E-008
rPT2 = -1.037674421151632E-005 +/- 2.022980766984145E-008
E+PT2 = -14.3823800974226 +/- 2.022982433747309E-008
E+rPT2 = -14.3823800974141 +/- 2.022980766984145E-008
* State 6
< S^2 > = 1.99999918663465
E = -14.3823695437356
Variance = 1.455966462791223E-004 +/- 3.264992516329737E-007
PT norm = 9.042435121363711E-004 +/- 7.482771145596895E-007
PT2 = -1.025142092626266E-005 +/- 2.043676044613520E-008
rPT2 = -1.025141254413030E-005 +/- 2.043674373590233E-008
E+PT2 = -14.3823797951566 +/- 2.043676044613520E-008
E+rPT2 = -14.3823797951482 +/- 2.043674373590233E-008
* State 7
< S^2 > = 1.99999914212332
E = -14.3823693950827
Variance = 1.475589009746814E-004 +/- 0.000000000000000E+000
PT norm = 9.150482182377473E-004 +/- 0.000000000000000E+000
PT2 = -1.047986741712238E-005 +/- 0.000000000000000E+000
rPT2 = -1.047985864219796E-005 +/- 0.000000000000000E+000
E+PT2 = -14.3823798749501 +/- 0.000000000000000E+000
E+rPT2 = -14.3823798749413 +/- 0.000000000000000E+000
* State 8
< S^2 > = 1.99999991696174
E = -14.3802452761704
Variance = 2.852347885866871E-004 +/- 5.763638133095180E-007
PT norm = 1.303827941550320E-003 +/- 1.132720207191905E-006
PT2 = -2.066858683959858E-005 +/- 3.906517158324519E-008
rPT2 = -2.066855170373652E-005 +/- 3.906510517384377E-008
E+PT2 = -14.3802659447572 +/- 3.906517158324519E-008
E+rPT2 = -14.3802659447221 +/- 3.906510517384377E-008
* State 9
< S^2 > = 1.99999951863213
E = -14.3802450918975
Variance = 2.885949341096943E-004 +/- 5.780807163301036E-007
PT norm = 1.312159132009822E-003 +/- 1.131413779279451E-006
PT2 = -2.092601063927827E-005 +/- 3.922892355072577E-008
rPT2 = -2.092597460973900E-005 +/- 3.922885600798837E-008
E+PT2 = -14.3802660179082 +/- 3.922892355072577E-008
E+rPT2 = -14.3802660178721 +/- 3.922885600798837E-008
* State 10
< S^2 > = 1.99999909751371
E = -14.3800237808378
Variance = 4.463939916924641E-003 +/- 1.574397041817641E-006
PT norm = 4.266741050471545E-003 +/- 1.017075367277998E-006
PT2 = -2.764113244659875E-004 +/- 1.072646489269909E-007
rPT2 = -2.764062924675440E-004 +/- 1.072626962011123E-007
E+PT2 = -14.3803001921622 +/- 1.072646489269909E-007
E+rPT2 = -14.3803001871302 +/- 1.072626962011123E-007
-----
Variational Energy difference (au | eV)
Delta E = 2.257953006790103E-007 6.144205486519951E-006
Delta E = 2.864132126134677E-006 7.793703531736350E-005
Delta E = 0.137173893738264 3.73269323134455
Delta E = 0.169421880251702 4.61020598324526
Delta E = 0.169422057185955 4.61021079787338
Delta E = 0.169422205838913 4.61021484292799
Delta E = 0.171546324751217 4.66801508516400
Delta E = 0.171546509024070 4.66802009948570
Delta E = 0.171767820083836 4.67404228251410
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 3.604877264140008E-008 9.809374507774698E-007
Delta E = -2.364506705293534E-007 -6.434152981877472E-006
Delta E = 0.137174551940066 3.73271114193483
Delta E = 0.169427712161055 4.61036467764384
Delta E = 0.169428014427142 4.61037290272622
Delta E = 0.169427934633610 4.61037073143276
Delta E = 0.171541864826491 4.66789372438330
Delta E = 0.171541791675545 4.66789173384388
Delta E = 0.171507617421484 4.66696180466171
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 3.604917780378783E-008 9.809484758119069E-007
Delta E = -2.364412815676316E-007 -6.433897495116010E-006
Delta E = 0.137174551938605 3.73271114189509
Delta E = 0.169427712148342 4.61036467729789
Delta E = 0.169428014414261 4.61037290237571
Delta E = 0.169427934621122 4.61037073109294
Delta E = 0.171541864840364 4.66789372476080
Delta E = 0.171541791690311 4.66789173424569
Delta E = 0.171507622432220 4.66696194101082
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757749610716
Vee = 4.31358205444046
Vecp = 0.000000000000000E+000
T = 14.5104013057095
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757803737278
Vee = 4.31358263362167
Vecp = 0.000000000000000E+000
T = 14.5104063649798
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757810462172
Vee = 4.31359033724243
Vecp = 0.000000000000000E+000
T = 14.5104019721853
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -32.5303578730168
Vee = 3.74040182714115
Vecp = 0.000000000000000E+000
T = 14.3753383386924
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.3732195336412
Vee = 3.65167376238100
Vecp = 0.000000000000000E+000
T = 14.3391760505903
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.3732175432166
Vee = 3.65167299690489
Vecp = 0.000000000000000E+000
T = 14.3391750025761
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.3733042429385
Vee = 3.65173017556043
Vecp = 0.000000000000000E+000
T = 14.3392046722954
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.9380372537882
Vee = 4.21912345802448
Vecp = 0.000000000000000E+000
T = 14.3386685195934
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.9380032090560
Vee = 4.21912290454945
Vecp = 0.000000000000000E+000
T = 14.3386352126090
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.9381462376643
Vee = 4.22026558493772
Vecp = 0.000000000000000E+000
T = 14.3378568718888
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0001 -14.55180667
-0.0003 -14.55180712
-0.0000 -14.55035457
-0.0000 -14.54898861
-0.0455 -14.54990185
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.55180646 0.00000021 0.00000575
-0.0003 -14.55180735 -0.00000023 -0.00000619
-0.0040 -14.55181442 -0.00145985 -0.03972451
-0.0066 -14.55181073 -0.00282211 -0.07679364
-0.0482 -14.55151259 -0.00161075 -0.04383063
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.55180649 0.00000017 0.00000475
-0.0003 -14.55180740 -0.00000028 -0.00000754
-0.0035 -14.55183860 -0.00148404 -0.04038270
-0.0066 -14.55174198 -0.00275337 -0.07492292
-0.0482 -14.55140771 -0.00150586 -0.04097652
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.41463248 0.13717419 3.73270132
-0.0003 -14.41463318 0.13717394 3.73269440
-0.0019 -14.41466383 0.13569074 3.69233462
-0.0051 -14.41458951 0.13439910 3.65718726
-0.0424 -14.41429144 0.13561041 3.69014862
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38237950 0.16942717 4.61034989
-0.0002 -14.38237990 0.16942722 4.61035139
-0.0012 -14.38239288 0.16796169 4.57047217
-0.0042 -14.38235008 0.16663853 4.53446711
-0.0413 -14.38216476 0.16773709 4.56436057
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38237907 0.16942760 4.61036154
-0.0002 -14.38238012 0.16942700 4.61034528
-0.0013 -14.38239706 0.16795750 4.57035824
-0.0044 -14.38233844 0.16665017 4.53478391
-0.0418 -14.38213354 0.16776831 4.56520999
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38237927 0.16942740 4.61035626
-0.0002 -14.38237971 0.16942741 4.61035655
-0.0013 -14.38240018 0.16795439 4.57027349
-0.0043 -14.38234045 0.16664816 4.53472931
-0.0418 -14.38212382 0.16777803 4.56547448
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.38026448 0.17154219 4.66790264
-0.0029 -14.38026698 0.17154014 4.66784671
-0.0034 -14.38026614 0.17008843 4.62834364
-0.0062 -14.38024404 0.16874458 4.59177561
-0.0515 -14.37998986 0.16991199 4.62354242
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0001 -14.38026456 0.17154211 4.66790040
-0.0029 -14.38026688 0.17154024 4.66784957
-0.0034 -14.38026607 0.17008850 4.62834552
-0.0062 -14.38024464 0.16874398 4.59175924
-0.0515 -14.37999218 0.16990967 4.62347948
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0409 -14.38025786 0.17154881 4.66808274
-0.0004 -14.35886891 0.19293820 5.25011799
-0.0023 -14.35128580 0.19906877 5.41693913
-0.0059 -14.34691931 0.20206930 5.49858782
-0.0414 -14.34810403 0.20179782 5.49120050
=========== =================== =================== ===================
* Number of unique alpha determinants 33055
* Number of unique beta determinants 103
.. >>>>> [ RES MEM : 3.345963 GB ] [ VIRT MEM : 6.100807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.923676 s ] [ CPU TIME: 20080.250316 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 247989
* Number of threads for diagonalization 28
* Memory(Gb) 3.525398612022400
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.3957060357 2.000989 0.138E+00 -14.3749600858 2.000433 0.491E-01 -14.3747577088 2.000440 0.139E+00 -14.3732606857 2.000484 0.129E+00 -14.3681264993 2.000495 0.374E-02 -14.2141802754 2.000019 0.301E+01 -14.2140360955 2.000117 0.311E+01 -14.1968678649 2.000726 0.654E+01 -14.1923487387 2.000015 0.360E+00 -14.0448202231 2.000018 0.327E+01
1 -14.5215239015 2.000535 0.247E+01 -14.4942333062 2.000467 0.658E+01 -14.4809147128 2.001103 0.123E+02 -14.4110611110 2.000056 0.146E+00 -14.3810313738 2.000047 0.821E-01 -14.3792659958 2.000035 0.985E-02 -14.3788262023 2.000084 0.109E+01 -14.3767152129 2.000267 0.228E+01 -14.2368863164 2.000025 0.411E+00 -14.2274339654 2.000278 0.628E+01
2 -14.5492040696 2.000047 0.643E-03 -14.5470029254 2.000041 0.176E-02 -14.5452740399 2.000086 0.214E-02 -14.4140336546 2.000014 0.220E-03 -14.3821999480 2.000007 0.458E-04 -14.3819883780 2.000016 0.460E-03 -14.3818210484 2.000015 0.763E-02 -14.3801141494 2.000004 0.111E-03 -14.3706238736 2.000298 0.603E-02 -14.3474120046 2.000014 0.378E-01
3 -14.5513638300 2.000006 0.141E-03 -14.5509352971 2.000009 0.313E-03 -14.5504898282 2.000015 0.372E-03 -14.4144697113 2.000001 0.643E-04 -14.3823411558 2.000001 0.104E-04 -14.3823244581 2.000002 0.468E-04 -14.3823013726 2.000001 0.613E-04 -14.3802343555 2.000001 0.715E-05 -14.3791030655 2.000027 0.557E-03 -14.3775889756 2.000002 0.703E-03
4 -14.5516897338 2.000001 0.162E-04 -14.5516346703 2.000001 0.288E-04 -14.5514029840 2.000003 0.619E-04 -14.4145532435 2.000000 0.166E-04 -14.3823686918 2.000000 0.216E-05 -14.3823645957 2.000000 0.322E-05 -14.3823628661 2.000000 0.377E-05 -14.3802554220 2.000000 0.123E-05 -14.3800281909 2.000003 0.118E-03 -14.3798342431 2.000000 0.171E-03
5 -14.5517692719 2.000000 0.550E-05 -14.5517563589 2.000000 0.721E-05 -14.5516451388 2.000001 0.166E-04 -14.4145973447 2.000000 0.577E-05 -14.3823754935 2.000000 0.378E-06 -14.3823738995 2.000000 0.831E-06 -14.3823716148 2.000000 0.661E-06 -14.3802586430 2.000000 0.289E-06 -14.3801929089 2.000001 0.159E-04 -14.3801281785 2.000000 0.273E-04
6 -14.5517918005 2.000000 0.160E-05 -14.5517857929 2.000000 0.225E-05 -14.5517313709 2.000000 0.587E-05 -14.4146179352 2.000000 0.201E-05 -14.3823769631 2.000000 0.107E-06 -14.3823760729 2.000000 0.264E-06 -14.3823747977 2.000000 0.232E-06 -14.3802594522 2.000000 0.103E-06 -14.3802362274 2.000000 0.425E-05 -14.3802125897 2.000000 0.696E-05
7 -14.5517992019 2.000000 0.478E-06 -14.5517963452 2.000000 0.835E-06 -14.5517651690 2.000000 0.313E-05 -14.4146248311 2.000000 0.806E-06 -14.3823773770 2.000000 0.345E-07 -14.3823768004 2.000000 0.725E-07 -14.3823761182 2.000000 0.124E-06 -14.3802597763 2.000000 0.368E-07 -14.3802491152 2.000000 0.161E-05 -14.3802397644 2.000000 0.357E-05
8 -14.5518016016 2.000000 0.181E-06 -14.5518000284 2.000000 0.314E-06 -14.5517822788 2.000000 0.193E-05 -14.4146273805 2.000000 0.298E-06 -14.3823775181 2.000000 0.149E-07 -14.3823770842 2.000000 0.334E-07 -14.3823767223 2.000000 0.650E-07 -14.3802599065 2.000000 0.112E-07 -14.3802548259 2.000000 0.776E-06 -14.3802512060 2.000000 0.133E-05
9 -14.5518025279 2.000000 0.887E-07 -14.5518017898 2.000000 0.131E-06 -14.5517937599 2.000000 0.115E-05 -14.4146285722 2.000000 0.133E-06 -14.3823775711 2.000000 0.627E-08 -14.3823772072 2.000000 0.121E-07 -14.3823770851 2.000000 0.357E-07 -14.3802599502 2.000000 0.362E-08 -14.3802574599 2.000000 0.366E-06 -14.3802562111 2.000000 0.510E-06
10 -14.5518029593 2.000000 0.300E-07 -14.5518026204 2.000000 0.536E-07 -14.5517999793 2.000000 0.397E-06 -14.4146291150 2.000000 0.737E-07 -14.3823775990 2.000000 0.216E-08 -14.3823772868 2.000000 0.163E-07 -14.3823772669 2.000000 0.616E-08 -14.3802599615 2.000000 0.110E-08 -14.3802587298 2.000000 0.195E-06 -14.3802582644 2.000000 0.284E-06
11 -14.5518031269 2.000000 0.119E-07 -14.5518029547 2.000000 0.215E-07 -14.5518022763 2.000000 0.150E-06 -14.4146294169 2.000000 0.300E-07 -14.3823776117 2.000000 0.100E-08 -14.3823773838 2.000000 0.818E-08 -14.3823772996 2.000000 0.273E-08 -14.3802599651 2.000000 0.282E-09 -14.3802595442 2.000000 0.116E-06 -14.3802593749 2.000000 0.139E-06
12 -14.5518031849 2.000000 0.387E-08 -14.5518030834 2.000000 0.757E-08 -14.5518029342 2.000000 0.393E-07 -14.4146295463 2.000000 0.110E-07 -14.3823776172 2.000000 0.430E-09 -14.3823774292 2.000000 0.405E-08 -14.3823773149 2.000000 0.111E-08 -14.3802599965 2.000000 0.537E-07 -14.3802599714 2.000000 0.506E-07 -14.3802599630 2.000000 0.195E-07
13 -14.5518032123 2.000000 0.303E-08 -14.5518031433 2.000000 0.911E-08 -14.5518031255 2.000000 0.320E-08 -14.4146295913 2.000000 0.395E-08 -14.3823776195 2.000000 0.175E-09 -14.3823774495 2.000000 0.165E-08 -14.3823773205 2.000000 0.411E-09 -14.3802602312 2.000000 0.206E-07 -14.3802601566 2.000000 0.191E-07 -14.3802599662 2.000000 0.320E-10
14 -14.5518032401 2.000000 0.397E-08 -14.5518031891 2.000000 0.170E-08 -14.5518031416 2.000000 0.998E-09 -14.4146296063 2.000000 0.141E-08 -14.3823776203 2.000000 0.504E-10 -14.3823774573 2.000000 0.607E-09 -14.3823773223 2.000000 0.120E-09 -14.3802603279 2.000000 0.707E-08 -14.3802602225 2.000000 0.638E-08 -14.3802599664 2.000000 0.775E-11
1 -14.5518032034 1.999999 0.152E-08 -14.5518032487 2.000000 0.126E-08 -14.5518031464 2.000000 0.497E-09 -14.4146296103 2.000001 0.693E-09 -14.3823776205 1.999999 0.242E-10 -14.3823774597 2.000001 0.451E-09 -14.3823773227 2.000001 0.812E-10 -14.3802603489 2.000000 0.309E-08 -14.3802602389 2.000000 0.310E-08 -14.3802599664 2.000000 0.350E-11
2 -14.5518032276 1.999999 0.120E-08 -14.5518032426 2.000000 0.423E-09 -14.5518031498 2.000000 0.238E-09 -14.4146296127 2.000001 0.189E-08 -14.3823776206 1.999999 0.611E-10 -14.3823774614 2.000001 0.250E-08 -14.3823773229 2.000001 0.305E-09 -14.3802603597 2.000000 0.181E-08 -14.3802602475 2.000000 0.284E-08 -14.3802599664 2.000000 0.751E-11
3 -14.5518032407 1.999999 0.830E-09 -14.5518032386 2.000000 0.193E-09 -14.5518031515 2.000000 0.157E-09 -14.4146296137 2.000001 0.175E-08 -14.3823776206 1.999999 0.252E-09 -14.3823774623 2.000001 0.117E-08 -14.3823773230 2.000001 0.456E-09 -14.3802603644 2.000000 0.150E-08 -14.3802602509 2.000000 0.717E-08 -14.3802599664 2.000000 0.206E-10
4 -14.5518032460 1.999999 0.367E-09 -14.5518032371 2.000000 0.830E-10 -14.5518031523 2.000000 0.709E-10 -14.4146296141 2.000001 0.107E-09 -14.3823776207 1.999999 0.401E-10 -14.3823774628 2.000001 0.309E-09 -14.3823773231 2.000001 0.537E-10 -14.3802603662 2.000000 0.406E-09 -14.3802602520 2.000000 0.106E-08 -14.3802599664 2.000000 0.173E-10
5 -14.5518032480 1.999999 0.120E-09 -14.5518032366 2.000000 0.250E-10 -14.5518031526 2.000000 0.329E-10 -14.4146296143 2.000001 0.290E-10 -14.3823776207 1.999999 0.330E-11 -14.3823774631 2.000001 0.499E-10 -14.3823773231 2.000001 0.753E-11 -14.3802603670 2.000000 0.133E-09 -14.3802602525 2.000000 0.166E-09 -14.3802599664 2.000000 0.814E-12
6 -14.5518032488 1.999999 0.461E-10 -14.5518032363 2.000000 0.921E-11 -14.5518031528 2.000000 0.128E-10 -14.4146296144 2.000001 0.882E-11 -14.3823776207 1.999999 0.524E-12 -14.3823774632 2.000001 0.173E-10 -14.3823773231 2.000001 0.255E-11 -14.3802603673 2.000000 0.597E-10 -14.3802602528 2.000000 0.481E-10 -14.3802599664 2.000000 0.959E-13
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.825214 GB ] [ VIRT MEM : 9.548679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2079.787080 s ] [ CPU TIME: 56884.415308 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.865871 GB ] [ VIRT MEM : 6.589062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2079.796638 s ] [ CPU TIME: 56884.682923 s ] <<<<< ..
* Energy of state 1 -14.55180324881234
* S^2 of state 1 1.999999496640275
* Energy of state 2 -14.55180323634162
* S^2 of state 2 2.000000383143366
* Energy of state 3 -14.55180315277798
* S^2 of state 3 2.000000063519462
* Energy of state 4 -14.41462961435875
* S^2 of state 4 2.000000851731002
* Energy of state 5 -14.38237762066337
* S^2 of state 5 1.999998973264763
* Energy of state 6 -14.38237746318946
* S^2 of state 6 2.000000568709297
* Energy of state 7 -14.38237732314548
* S^2 of state 7 2.000000570343186
* Energy of state 8 -14.38026036734543
* S^2 of state 8 1.999999729220987
* Energy of state 9 -14.38026025279068
* S^2 of state 9 2.000000254487814
* Energy of state 10 -14.38025996643844
* S^2 of state 10 1.999999916063841
* Saved determinants 247989
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.424870 GB ] [ VIRT MEM : 6.148460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2084.569428 s ] [ CPU TIME: 56917.932200 s ] <<<<< ..
* Number of generators 215174
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.174837 1.176520 1.007601 1.014047
1.001053 1.000000 1.001053 1.004387 1.004388
1.002284
.. >>>>> [ RES MEM : 3.372421 GB ] [ VIRT MEM : 6.097393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2084.697459 s ] [ CPU TIME: 56921.503757 s ] <<<<< ..
* Number of selectors 215174
* pt2_n_tasks_max 12
* PT2 Energy denominator -14.55180324881234
* PT2 Energy denominator -14.55180323634162
* PT2 Energy denominator -14.55180315277798
* PT2 Energy denominator -14.41462961435875
* PT2 Energy denominator -14.38237762066337
* PT2 Energy denominator -14.38237746318946
* PT2 Energy denominator -14.38237732314548
* PT2 Energy denominator -14.38026036734543
* PT2 Energy denominator -14.38026025279068
* PT2 Energy denominator -14.38025996643844
.. >>>>> [ RES MEM : 3.994125 GB ] [ VIRT MEM : 6.727486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2085.097802 s ] [ CPU TIME: 56929.785921 s ] <<<<< ..
* Number of generators 89540
* Number of comb teeth 4
.. >>>>> [ RES MEM : 3.994125 GB ] [ VIRT MEM : 6.727486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2085.149710 s ] [ CPU TIME: 56931.233374 s ] <<<<< ..
* Number of selectors 89540
* pt2_n_tasks_max 9
* Number of tasks 89718
* Number of fragmented tasks 29
* Number of threads for PT2 28
* Memory (Gb) 1.071645937114954
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551806 0.706E-06 0.000042 0.110E-04 0.000000 0.520E-07 4.1517
7 -14.551806 0.288E-06 0.000041 0.389E-05 0.000000 0.259E-07 5.1553
18 -14.551806 0.227E-06 0.000041 0.360E-05 0.000000 0.159E-07 6.4859
41 -14.551806 0.130E-06 0.000041 0.203E-05 0.000000 0.924E-08 7.6071
69 -14.551806 0.133E-06 0.000045 0.220E-05 0.000000 0.865E-08 8.8398
111 -14.551806 0.100E-06 0.000045 0.161E-05 0.000000 0.687E-08 9.8479
165 -14.551807 0.135E-06 0.000050 0.257E-05 0.000000 0.788E-08 11.1499
252 -14.551807 0.103E-06 0.000050 0.190E-05 0.000000 0.621E-08 12.3685
299 -14.551807 0.947E-07 0.000049 0.171E-05 0.000000 0.579E-08 13.3736
377 -14.551806 0.802E-07 0.000048 0.143E-05 0.000000 0.496E-08 14.5977
477 -14.551806 0.705E-07 0.000048 0.122E-05 0.000000 0.449E-08 15.7545
498 -14.551806 0.682E-07 0.000048 0.118E-05 0.000000 0.436E-08 16.8334
667 -14.551807 0.583E-07 0.000049 0.101E-05 0.000000 0.375E-08 18.2098
749 -14.551807 0.626E-07 0.000050 0.109E-05 0.000000 0.391E-08 19.2145
927 -14.551807 0.563E-07 0.000050 0.101E-05 0.000000 0.348E-08 20.8942
1062 -14.551807 0.545E-07 0.000051 0.960E-06 0.000000 0.339E-08 21.8977
1224 -14.551807 0.493E-07 0.000051 0.863E-06 0.000000 0.308E-08 22.9070
1391 -14.551807 0.460E-07 0.000050 0.810E-06 0.000000 0.286E-08 23.9415
1497 -14.551807 0.443E-07 0.000050 0.778E-06 0.000000 0.276E-08 25.0289
1707 -14.551807 0.412E-07 0.000050 0.719E-06 0.000000 0.259E-08 26.2490
1876 -14.551807 0.399E-07 0.000050 0.692E-06 0.000000 0.251E-08 27.3562
2166 -14.551807 0.382E-07 0.000050 0.653E-06 0.000000 0.242E-08 28.7557
2450 -14.551807 0.350E-07 0.000050 0.596E-06 0.000000 0.223E-08 29.8740
2621 -14.551807 0.334E-07 0.000050 0.570E-06 0.000000 0.213E-08 30.9915
2896 -14.551807 0.313E-07 0.000050 0.532E-06 0.000000 0.200E-08 32.0012
3102 -14.551807 0.298E-07 0.000050 0.506E-06 0.000000 0.191E-08 33.1730
3408 -14.551807 0.292E-07 0.000050 0.494E-06 0.000000 0.187E-08 34.1957
3534 -14.551807 0.284E-07 0.000050 0.481E-06 0.000000 0.182E-08 35.2422
3881 -14.551807 0.277E-07 0.000050 0.478E-06 0.000000 0.174E-08 36.3772
4195 -14.551807 0.265E-07 0.000050 0.457E-06 0.000000 0.167E-08 37.3793
4485 -14.551807 0.260E-07 0.000050 0.448E-06 0.000000 0.164E-08 38.4902
4725 -14.551807 0.253E-07 0.000050 0.434E-06 0.000000 0.159E-08 39.4913
4998 -14.551807 0.243E-07 0.000050 0.416E-06 0.000000 0.153E-08 40.4914
5337 -14.551807 0.234E-07 0.000050 0.403E-06 0.000000 0.148E-08 41.5609
5677 -14.551807 0.226E-07 0.000050 0.389E-06 0.000000 0.143E-08 42.5780
5975 -14.551807 0.220E-07 0.000050 0.379E-06 0.000000 0.139E-08 43.7167
6294 -14.551807 0.214E-07 0.000050 0.368E-06 0.000000 0.135E-08 44.9131
6782 -14.551807 0.206E-07 0.000050 0.356E-06 0.000000 0.130E-08 45.9174
7111 -14.551807 0.201E-07 0.000050 0.347E-06 0.000000 0.127E-08 46.9219
7384 -14.551807 0.201E-07 0.000050 0.347E-06 0.000000 0.126E-08 47.9883
7694 -14.551807 0.196E-07 0.000050 0.336E-06 0.000000 0.123E-08 49.1480
8236 -14.551807 0.187E-07 0.000050 0.321E-06 0.000000 0.118E-08 50.6712
8666 -14.551807 0.184E-07 0.000050 0.315E-06 0.000000 0.116E-08 51.7279
8967 -14.551807 0.180E-07 0.000050 0.308E-06 0.000000 0.114E-08 52.7280
9424 -14.551807 0.177E-07 0.000050 0.303E-06 0.000000 0.111E-08 53.7750
9776 -14.551807 0.175E-07 0.000050 0.301E-06 0.000000 0.110E-08 54.9808
10274 -14.551807 0.170E-07 0.000050 0.292E-06 0.000000 0.107E-08 56.0328
10707 -14.551807 0.166E-07 0.000050 0.285E-06 0.000000 0.105E-08 57.0406
11121 -14.551807 0.164E-07 0.000050 0.283E-06 0.000000 0.103E-08 58.1170
11532 -14.551807 0.161E-07 0.000050 0.279E-06 0.000000 0.101E-08 59.1234
11945 -14.551807 0.159E-07 0.000050 0.276E-06 0.000000 0.995E-09 60.1713
12396 -14.551807 0.156E-07 0.000050 0.270E-06 0.000000 0.975E-09 61.1913
12788 -14.551807 0.155E-07 0.000050 0.268E-06 0.000000 0.965E-09 62.3221
13295 -14.551807 0.154E-07 0.000050 0.267E-06 0.000000 0.954E-09 63.3738
13727 -14.551807 0.151E-07 0.000050 0.262E-06 0.000000 0.936E-09 64.4061
14121 -14.551807 0.148E-07 0.000050 0.258E-06 0.000000 0.920E-09 65.4194
14543 -14.551807 0.145E-07 0.000050 0.253E-06 0.000000 0.904E-09 66.4204
14959 -14.551807 0.143E-07 0.000050 0.249E-06 0.000000 0.890E-09 67.4264
15331 -14.551807 0.141E-07 0.000050 0.246E-06 0.000000 0.879E-09 68.4375
15785 -14.551807 0.139E-07 0.000050 0.241E-06 0.000000 0.863E-09 69.6644
16350 -14.551807 0.136E-07 0.000050 0.236E-06 0.000000 0.845E-09 70.7094
16778 -14.551807 0.134E-07 0.000050 0.234E-06 0.000000 0.836E-09 71.7420
17231 -14.551807 0.132E-07 0.000050 0.230E-06 0.000000 0.824E-09 72.8500
17719 -14.551807 0.131E-07 0.000050 0.228E-06 0.000000 0.813E-09 73.8704
18179 -14.551807 0.129E-07 0.000050 0.224E-06 0.000000 0.801E-09 74.9262
18657 -14.551807 0.126E-07 0.000050 0.220E-06 0.000000 0.788E-09 76.0165
19124 -14.551807 0.125E-07 0.000050 0.217E-06 0.000000 0.779E-09 77.0533
19603 -14.551807 0.123E-07 0.000050 0.214E-06 0.000000 0.768E-09 78.1407
20136 -14.551807 0.121E-07 0.000050 0.211E-06 0.000000 0.757E-09 79.2284
20607 -14.551807 0.121E-07 0.000050 0.210E-06 0.000000 0.756E-09 80.2547
21127 -14.551807 0.120E-07 0.000050 0.207E-06 0.000000 0.747E-09 81.2652
21619 -14.551807 0.119E-07 0.000050 0.206E-06 0.000000 0.741E-09 82.2889
22067 -14.551807 0.117E-07 0.000050 0.203E-06 0.000000 0.732E-09 83.2903
22547 -14.551807 0.116E-07 0.000050 0.200E-06 0.000000 0.724E-09 84.3664
23056 -14.551807 0.114E-07 0.000050 0.198E-06 0.000000 0.716E-09 85.3956
23484 -14.551807 0.114E-07 0.000050 0.197E-06 0.000000 0.712E-09 86.3957
23969 -14.551807 0.113E-07 0.000050 0.195E-06 0.000000 0.705E-09 87.4131
24469 -14.551807 0.111E-07 0.000050 0.192E-06 0.000000 0.698E-09 88.4150
24956 -14.551807 0.110E-07 0.000050 0.190E-06 0.000000 0.689E-09 89.4285
25454 -14.551807 0.109E-07 0.000050 0.188E-06 0.000000 0.683E-09 90.4351
25916 -14.551807 0.108E-07 0.000050 0.186E-06 0.000000 0.675E-09 91.5189
26454 -14.551807 0.107E-07 0.000050 0.184E-06 0.000000 0.668E-09 92.5644
26959 -14.551807 0.106E-07 0.000050 0.183E-06 0.000000 0.662E-09 93.5663
27482 -14.551807 0.104E-07 0.000050 0.180E-06 0.000000 0.654E-09 94.5686
27943 -14.551807 0.104E-07 0.000050 0.179E-06 0.000000 0.649E-09 95.5943
28439 -14.551807 0.103E-07 0.000050 0.177E-06 0.000000 0.644E-09 96.6017
28945 -14.551807 0.102E-07 0.000050 0.175E-06 0.000000 0.637E-09 97.6213
29453 -14.551807 0.101E-07 0.000050 0.174E-06 0.000000 0.630E-09 98.6291
29980 -14.551807 0.995E-08 0.000050 0.172E-06 0.000000 0.624E-09 99.6401
30486 -14.551807 0.986E-08 0.000050 0.170E-06 0.000000 0.619E-09 100.6639
30992 -14.551807 0.982E-08 0.000050 0.169E-06 0.000000 0.616E-09 101.6789
31521 -14.551807 0.975E-08 0.000050 0.168E-06 0.000000 0.610E-09 102.7239
32066 -14.551807 0.968E-08 0.000050 0.167E-06 0.000000 0.606E-09 103.8198
32619 -14.551807 0.957E-08 0.000050 0.165E-06 0.000000 0.600E-09 104.8341
33141 -14.551807 0.947E-08 0.000050 0.164E-06 0.000000 0.594E-09 105.8471
33649 -14.551807 0.941E-08 0.000050 0.163E-06 0.000000 0.589E-09 106.8472
34170 -14.551807 0.935E-08 0.000050 0.162E-06 0.000000 0.585E-09 107.8527
34672 -14.551807 0.930E-08 0.000050 0.161E-06 0.000000 0.582E-09 108.8872
35222 -14.551807 0.923E-08 0.000050 0.159E-06 0.000000 0.578E-09 109.9210
35742 -14.551807 0.918E-08 0.000050 0.159E-06 0.000000 0.574E-09 110.9544
36299 -14.551807 0.911E-08 0.000050 0.158E-06 0.000000 0.570E-09 111.9545
36804 -14.551807 0.904E-08 0.000050 0.156E-06 0.000000 0.565E-09 112.9874
37361 -14.551807 0.897E-08 0.000050 0.155E-06 0.000000 0.561E-09 113.9910
37868 -14.551807 0.892E-08 0.000050 0.154E-06 0.000000 0.558E-09 114.9927
38365 -14.551807 0.884E-08 0.000050 0.153E-06 0.000000 0.553E-09 115.9941
38890 -14.551807 0.881E-08 0.000050 0.152E-06 0.000000 0.551E-09 116.9954
39397 -14.551807 0.877E-08 0.000050 0.152E-06 0.000000 0.548E-09 118.0141
39950 -14.551807 0.871E-08 0.000050 0.151E-06 0.000000 0.544E-09 119.0586
40490 -14.551807 0.864E-08 0.000050 0.150E-06 0.000000 0.540E-09 120.1337
41042 -14.551807 0.857E-08 0.000050 0.148E-06 0.000000 0.535E-09 121.1451
41572 -14.551807 0.851E-08 0.000050 0.147E-06 0.000000 0.531E-09 122.1484
42065 -14.551807 0.847E-08 0.000050 0.147E-06 0.000000 0.529E-09 123.1552
42615 -14.551807 0.839E-08 0.000050 0.145E-06 0.000000 0.524E-09 124.1610
43136 -14.551807 0.835E-08 0.000050 0.145E-06 0.000000 0.521E-09 125.1853
43682 -14.551807 0.828E-08 0.000050 0.144E-06 0.000000 0.517E-09 126.1853
44194 -14.551807 0.825E-08 0.000050 0.143E-06 0.000000 0.515E-09 127.2026
44748 -14.551807 0.819E-08 0.000050 0.142E-06 0.000000 0.511E-09 128.2077
45268 -14.551807 0.815E-08 0.000050 0.141E-06 0.000000 0.509E-09 129.2295
45793 -14.551807 0.810E-08 0.000050 0.140E-06 0.000000 0.506E-09 130.2350
46358 -14.551807 0.808E-08 0.000050 0.140E-06 0.000000 0.504E-09 131.2358
46868 -14.551807 0.804E-08 0.000050 0.139E-06 0.000000 0.502E-09 132.2388
47410 -14.551807 0.799E-08 0.000050 0.138E-06 0.000000 0.499E-09 133.2776
47938 -14.551807 0.793E-08 0.000050 0.137E-06 0.000000 0.495E-09 134.3023
48468 -14.551807 0.790E-08 0.000050 0.137E-06 0.000000 0.493E-09 135.3031
49003 -14.551807 0.787E-08 0.000050 0.136E-06 0.000000 0.492E-09 136.3126
49541 -14.551807 0.783E-08 0.000050 0.136E-06 0.000000 0.489E-09 137.3230
50075 -14.551807 0.778E-08 0.000050 0.135E-06 0.000000 0.486E-09 138.3456
50639 -14.551807 0.773E-08 0.000050 0.134E-06 0.000000 0.483E-09 139.3465
51182 -14.551807 0.768E-08 0.000050 0.133E-06 0.000000 0.480E-09 140.3470
51702 -14.551807 0.766E-08 0.000050 0.133E-06 0.000000 0.478E-09 141.3736
52249 -14.551807 0.763E-08 0.000050 0.132E-06 0.000000 0.476E-09 142.3920
52792 -14.551807 0.758E-08 0.000050 0.131E-06 0.000000 0.474E-09 143.3981
53313 -14.551807 0.753E-08 0.000050 0.130E-06 0.000000 0.471E-09 144.4743
53903 -14.551807 0.750E-08 0.000050 0.130E-06 0.000000 0.469E-09 145.4791
54413 -14.551807 0.748E-08 0.000050 0.129E-06 0.000000 0.467E-09 146.4792
54962 -14.551807 0.743E-08 0.000050 0.128E-06 0.000000 0.464E-09 147.4875
55506 -14.551807 0.739E-08 0.000050 0.128E-06 0.000000 0.462E-09 148.5381
56070 -14.551807 0.737E-08 0.000050 0.127E-06 0.000000 0.460E-09 149.5638
56598 -14.551807 0.735E-08 0.000050 0.127E-06 0.000000 0.460E-09 150.5656
57149 -14.551807 0.732E-08 0.000050 0.127E-06 0.000000 0.457E-09 151.5665
57676 -14.551807 0.728E-08 0.000050 0.126E-06 0.000000 0.455E-09 152.5884
58232 -14.551807 0.725E-08 0.000050 0.125E-06 0.000000 0.453E-09 153.5917
58751 -14.551807 0.721E-08 0.000050 0.125E-06 0.000000 0.450E-09 154.6071
59278 -14.551807 0.718E-08 0.000050 0.124E-06 0.000000 0.448E-09 155.6096
59827 -14.551807 0.714E-08 0.000050 0.124E-06 0.000000 0.446E-09 156.6114
60370 -14.551807 0.711E-08 0.000050 0.123E-06 0.000000 0.444E-09 157.6188
60889 -14.551807 0.707E-08 0.000050 0.122E-06 0.000000 0.441E-09 158.6326
61439 -14.551807 0.704E-08 0.000050 0.122E-06 0.000000 0.439E-09 159.6514
61996 -14.551807 0.703E-08 0.000050 0.122E-06 0.000000 0.438E-09 160.6718
62547 -14.551807 0.699E-08 0.000050 0.121E-06 0.000000 0.436E-09 161.6742
63083 -14.551807 0.698E-08 0.000050 0.121E-06 0.000000 0.435E-09 162.6965
63635 -14.551807 0.694E-08 0.000050 0.120E-06 0.000000 0.433E-09 163.7171
64183 -14.551807 0.692E-08 0.000050 0.120E-06 0.000000 0.431E-09 164.7280
64738 -14.551807 0.690E-08 0.000050 0.120E-06 0.000000 0.430E-09 165.7299
65281 -14.551807 0.687E-08 0.000050 0.119E-06 0.000000 0.428E-09 166.7313
65813 -14.551807 0.685E-08 0.000050 0.119E-06 0.000000 0.427E-09 167.7456
66348 -14.551807 0.681E-08 0.000050 0.118E-06 0.000000 0.425E-09 168.7561
66886 -14.551807 0.679E-08 0.000050 0.118E-06 0.000000 0.423E-09 169.7569
67432 -14.551807 0.675E-08 0.000050 0.117E-06 0.000000 0.421E-09 170.7725
67991 -14.551807 0.672E-08 0.000050 0.117E-06 0.000000 0.419E-09 171.7923
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.790451 GB ] [ VIRT MEM : 6.749695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2258.248404 s ] [ CPU TIME: 61702.985609 s ] <<<<< ..
* Number of generators 90810
* Number of comb teeth 4
.. >>>>> [ RES MEM : 3.790451 GB ] [ VIRT MEM : 6.749695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2258.300801 s ] [ CPU TIME: 61704.446441 s ] <<<<< ..
* Number of selectors 90810
* pt2_n_tasks_max 10
* Number of tasks 91008
* Number of fragmented tasks 29
* Number of threads for PT2 28
* Memory (Gb) 1.073167878016829
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551806 0.706E-06 0.000042 0.110E-04 0.000000 0.518E-07 4.2803
7 -14.551806 0.280E-06 0.000043 0.438E-05 0.000000 0.241E-07 5.3550
18 -14.551806 0.369E-06 0.000046 0.548E-05 0.000000 0.272E-07 7.0083
42 -14.551806 0.207E-06 0.000046 0.337E-05 0.000000 0.137E-07 8.0787
69 -14.551806 0.172E-06 0.000048 0.277E-05 0.000000 0.114E-07 9.1263
112 -14.551807 0.143E-06 0.000049 0.232E-05 0.000000 0.939E-08 10.2016
151 -14.551807 0.124E-06 0.000050 0.211E-05 0.000000 0.799E-08 11.3381
251 -14.551807 0.110E-06 0.000052 0.198E-05 0.000000 0.678E-08 12.3581
293 -14.551807 0.106E-06 0.000052 0.190E-05 0.000000 0.645E-08 13.3627
334 -14.551807 0.966E-07 0.000052 0.171E-05 0.000000 0.590E-08 14.7695
472 -14.551807 0.905E-07 0.000051 0.152E-05 0.000000 0.574E-08 16.1102
504 -14.551807 0.855E-07 0.000051 0.143E-05 0.000000 0.543E-08 17.4435
673 -14.551807 0.722E-07 0.000051 0.124E-05 0.000000 0.452E-08 18.7717
755 -14.551807 0.659E-07 0.000050 0.113E-05 0.000000 0.415E-08 19.7859
937 -14.551807 0.584E-07 0.000051 0.103E-05 0.000000 0.364E-08 21.4113
1073 -14.551807 0.533E-07 0.000050 0.928E-06 0.000000 0.334E-08 22.6866
1262 -14.551807 0.479E-07 0.000050 0.831E-06 0.000000 0.302E-08 24.0780
1496 -14.551807 0.443E-07 0.000050 0.774E-06 0.000000 0.277E-08 25.1127
1604 -14.551807 0.423E-07 0.000049 0.735E-06 0.000000 0.266E-08 26.1356
1772 -14.551807 0.399E-07 0.000050 0.692E-06 0.000000 0.252E-08 27.3939
2071 -14.551807 0.357E-07 0.000049 0.615E-06 0.000000 0.227E-08 28.7773
2300 -14.551807 0.334E-07 0.000049 0.573E-06 0.000000 0.213E-08 30.0342
2521 -14.551807 0.317E-07 0.000049 0.544E-06 0.000000 0.202E-08 31.0968
2721 -14.551807 0.305E-07 0.000049 0.521E-06 0.000000 0.195E-08 32.1158
2965 -14.551807 0.292E-07 0.000049 0.497E-06 0.000000 0.187E-08 33.2897
3227 -14.551807 0.283E-07 0.000049 0.487E-06 0.000000 0.180E-08 34.4561
3534 -14.551807 0.269E-07 0.000049 0.463E-06 0.000000 0.171E-08 35.5244
3770 -14.551807 0.265E-07 0.000049 0.451E-06 0.000000 0.169E-08 36.5853
4088 -14.551807 0.251E-07 0.000049 0.428E-06 0.000000 0.160E-08 37.6529
4177 -14.551807 0.251E-07 0.000049 0.430E-06 0.000000 0.159E-08 38.6970
4529 -14.551807 0.242E-07 0.000049 0.414E-06 0.000000 0.154E-08 39.7120
4745 -14.551807 0.237E-07 0.000049 0.405E-06 0.000000 0.151E-08 40.7790
4986 -14.551807 0.230E-07 0.000049 0.392E-06 0.000000 0.147E-08 41.8200
5382 -14.551807 0.224E-07 0.000050 0.381E-06 0.000000 0.143E-08 42.8476
5727 -14.551807 0.215E-07 0.000049 0.364E-06 0.000000 0.137E-08 43.8581
6011 -14.551807 0.215E-07 0.000050 0.367E-06 0.000000 0.136E-08 44.9304
6354 -14.551807 0.207E-07 0.000049 0.352E-06 0.000000 0.131E-08 46.1687
6839 -14.551807 0.197E-07 0.000049 0.336E-06 0.000000 0.126E-08 47.2030
7199 -14.551807 0.200E-07 0.000050 0.342E-06 0.000000 0.127E-08 48.2031
7489 -14.551807 0.196E-07 0.000049 0.335E-06 0.000000 0.124E-08 49.3391
7779 -14.551807 0.192E-07 0.000049 0.329E-06 0.000000 0.121E-08 50.4520
8317 -14.551807 0.186E-07 0.000050 0.320E-06 0.000000 0.118E-08 51.4723
8645 -14.551807 0.182E-07 0.000050 0.311E-06 0.000000 0.115E-08 52.4867
8953 -14.551807 0.177E-07 0.000049 0.304E-06 0.000000 0.112E-08 53.7371
9354 -14.551807 0.174E-07 0.000050 0.299E-06 0.000000 0.110E-08 54.9196
9860 -14.551807 0.169E-07 0.000049 0.290E-06 0.000000 0.107E-08 56.1893
10359 -14.551807 0.168E-07 0.000050 0.288E-06 0.000000 0.106E-08 57.2500
10803 -14.551807 0.166E-07 0.000050 0.285E-06 0.000000 0.104E-08 58.2570
11211 -14.551807 0.165E-07 0.000050 0.286E-06 0.000000 0.103E-08 59.2727
11602 -14.551807 0.162E-07 0.000050 0.279E-06 0.000000 0.101E-08 60.3086
12017 -14.551807 0.159E-07 0.000050 0.275E-06 0.000000 0.995E-09 61.3647
12500 -14.551807 0.155E-07 0.000050 0.268E-06 0.000000 0.972E-09 62.3887
12900 -14.551807 0.155E-07 0.000050 0.268E-06 0.000000 0.964E-09 63.3888
13350 -14.551807 0.151E-07 0.000050 0.262E-06 0.000000 0.944E-09 64.4491
13792 -14.551807 0.149E-07 0.000050 0.258E-06 0.000000 0.927E-09 65.4951
14195 -14.551807 0.148E-07 0.000050 0.257E-06 0.000000 0.922E-09 66.5935
14629 -14.551807 0.145E-07 0.000050 0.251E-06 0.000000 0.903E-09 67.6023
15068 -14.551807 0.142E-07 0.000050 0.247E-06 0.000000 0.886E-09 68.6038
15498 -14.551807 0.141E-07 0.000050 0.245E-06 0.000000 0.877E-09 69.6254
15932 -14.551807 0.138E-07 0.000050 0.240E-06 0.000000 0.861E-09 70.8943
16513 -14.551807 0.135E-07 0.000050 0.234E-06 0.000000 0.843E-09 71.9031
16931 -14.551807 0.133E-07 0.000050 0.231E-06 0.000000 0.831E-09 72.9164
17369 -14.551807 0.131E-07 0.000050 0.228E-06 0.000000 0.819E-09 73.9815
17842 -14.551807 0.129E-07 0.000050 0.224E-06 0.000000 0.807E-09 75.0370
18339 -14.551807 0.128E-07 0.000050 0.223E-06 0.000000 0.798E-09 76.0500
18791 -14.551807 0.127E-07 0.000050 0.221E-06 0.000000 0.787E-09 77.1093
19265 -14.551807 0.125E-07 0.000050 0.217E-06 0.000000 0.775E-09 78.1606
19765 -14.551807 0.123E-07 0.000050 0.215E-06 0.000000 0.769E-09 79.1748
20220 -14.551807 0.122E-07 0.000050 0.213E-06 0.000000 0.762E-09 80.1989
20742 -14.551807 0.120E-07 0.000050 0.210E-06 0.000000 0.750E-09 81.2293
21218 -14.551807 0.119E-07 0.000050 0.208E-06 0.000000 0.742E-09 82.2357
21688 -14.551807 0.118E-07 0.000050 0.206E-06 0.000000 0.735E-09 83.2890
22193 -14.551807 0.116E-07 0.000050 0.203E-06 0.000000 0.725E-09 84.3261
22698 -14.551807 0.115E-07 0.000050 0.200E-06 0.000000 0.717E-09 85.3624
23189 -14.551807 0.114E-07 0.000050 0.198E-06 0.000000 0.708E-09 86.3664
23659 -14.551807 0.113E-07 0.000050 0.197E-06 0.000000 0.701E-09 87.3683
24129 -14.551807 0.112E-07 0.000050 0.195E-06 0.000000 0.695E-09 88.3856
24615 -14.551807 0.110E-07 0.000050 0.192E-06 0.000000 0.687E-09 89.4037
25120 -14.551807 0.109E-07 0.000050 0.190E-06 0.000000 0.678E-09 90.4232
25601 -14.551807 0.108E-07 0.000050 0.188E-06 0.000000 0.672E-09 91.4396
26117 -14.551807 0.107E-07 0.000050 0.186E-06 0.000000 0.664E-09 92.4846
26563 -14.551807 0.105E-07 0.000050 0.184E-06 0.000000 0.658E-09 93.5178
27122 -14.551807 0.104E-07 0.000050 0.182E-06 0.000000 0.651E-09 94.5237
27619 -14.551807 0.103E-07 0.000050 0.180E-06 0.000000 0.644E-09 95.5706
28153 -14.551807 0.102E-07 0.000050 0.178E-06 0.000000 0.637E-09 96.6038
28655 -14.551807 0.102E-07 0.000050 0.177E-06 0.000000 0.634E-09 97.6113
29173 -14.551807 0.101E-07 0.000050 0.176E-06 0.000000 0.629E-09 98.6113
29683 -14.551807 0.100E-07 0.000050 0.175E-06 0.000000 0.625E-09 99.6458
30200 -14.551807 0.997E-08 0.000050 0.173E-06 0.000000 0.621E-09 100.6458
30747 -14.551807 0.989E-08 0.000050 0.172E-06 0.000000 0.616E-09 101.7382
31299 -14.551807 0.984E-08 0.000050 0.171E-06 0.000000 0.611E-09 102.7817
31810 -14.551807 0.975E-08 0.000050 0.170E-06 0.000000 0.606E-09 103.8010
32338 -14.551807 0.964E-08 0.000050 0.168E-06 0.000000 0.600E-09 104.8401
32882 -14.551807 0.954E-08 0.000050 0.166E-06 0.000000 0.594E-09 105.8692
33411 -14.551807 0.945E-08 0.000050 0.164E-06 0.000000 0.588E-09 106.8858
33944 -14.551807 0.936E-08 0.000050 0.163E-06 0.000000 0.583E-09 107.8997
34485 -14.551807 0.930E-08 0.000050 0.162E-06 0.000000 0.579E-09 108.9434
35028 -14.551807 0.926E-08 0.000050 0.161E-06 0.000000 0.577E-09 109.9579
35544 -14.551807 0.920E-08 0.000050 0.160E-06 0.000000 0.573E-09 110.9848
36061 -14.551807 0.914E-08 0.000050 0.159E-06 0.000000 0.569E-09 111.9855
36609 -14.551807 0.910E-08 0.000050 0.158E-06 0.000000 0.566E-09 112.9929
37130 -14.551807 0.905E-08 0.000050 0.158E-06 0.000000 0.563E-09 113.9955
37655 -14.551807 0.900E-08 0.000050 0.157E-06 0.000000 0.560E-09 115.0083
38170 -14.551807 0.892E-08 0.000050 0.155E-06 0.000000 0.555E-09 116.0549
38749 -14.551807 0.886E-08 0.000050 0.154E-06 0.000000 0.551E-09 117.0556
39246 -14.551807 0.881E-08 0.000050 0.153E-06 0.000000 0.547E-09 118.0764
39795 -14.551807 0.876E-08 0.000050 0.152E-06 0.000000 0.544E-09 119.1214
40329 -14.551807 0.871E-08 0.000050 0.152E-06 0.000000 0.541E-09 120.1321
40861 -14.551807 0.865E-08 0.000050 0.151E-06 0.000000 0.537E-09 121.1656
41424 -14.551807 0.860E-08 0.000050 0.150E-06 0.000000 0.534E-09 122.1966
41960 -14.551807 0.855E-08 0.000050 0.149E-06 0.000000 0.531E-09 123.2172
42509 -14.551807 0.851E-08 0.000050 0.148E-06 0.000000 0.528E-09 124.2272
43040 -14.551807 0.848E-08 0.000050 0.148E-06 0.000000 0.526E-09 125.2554
43589 -14.551807 0.841E-08 0.000050 0.146E-06 0.000000 0.522E-09 126.2591
44120 -14.551807 0.835E-08 0.000050 0.145E-06 0.000000 0.518E-09 127.2830
44648 -14.551807 0.828E-08 0.000050 0.144E-06 0.000000 0.514E-09 128.3044
45211 -14.551807 0.825E-08 0.000050 0.144E-06 0.000000 0.513E-09 129.3084
45764 -14.551807 0.820E-08 0.000050 0.143E-06 0.000000 0.510E-09 130.3113
46282 -14.551807 0.815E-08 0.000050 0.142E-06 0.000000 0.506E-09 131.3213
46829 -14.551807 0.809E-08 0.000050 0.141E-06 0.000000 0.503E-09 132.3213
47371 -14.551807 0.807E-08 0.000050 0.140E-06 0.000000 0.501E-09 133.3732
47925 -14.551807 0.802E-08 0.000050 0.140E-06 0.000000 0.498E-09 134.4067
48486 -14.551807 0.798E-08 0.000050 0.139E-06 0.000000 0.495E-09 135.4120
49032 -14.551807 0.796E-08 0.000050 0.139E-06 0.000000 0.494E-09 136.4142
49568 -14.551807 0.791E-08 0.000050 0.138E-06 0.000000 0.491E-09 137.4617
50105 -14.551807 0.786E-08 0.000050 0.137E-06 0.000000 0.488E-09 138.5247
50686 -14.551807 0.780E-08 0.000050 0.136E-06 0.000000 0.484E-09 139.5425
51257 -14.551807 0.774E-08 0.000050 0.135E-06 0.000000 0.481E-09 140.5991
51824 -14.551807 0.775E-08 0.000050 0.135E-06 0.000000 0.481E-09 141.6577
52373 -14.551807 0.770E-08 0.000050 0.134E-06 0.000000 0.478E-09 142.6901
52930 -14.551807 0.771E-08 0.000050 0.134E-06 0.000000 0.478E-09 143.6990
53475 -14.551807 0.766E-08 0.000050 0.134E-06 0.000000 0.475E-09 144.7113
54042 -14.551807 0.763E-08 0.000050 0.133E-06 0.000000 0.473E-09 145.7114
54584 -14.551807 0.761E-08 0.000050 0.133E-06 0.000000 0.471E-09 146.7144
55070 -14.551807 0.756E-08 0.000050 0.132E-06 0.000000 0.469E-09 147.7324
55658 -14.551807 0.753E-08 0.000050 0.131E-06 0.000000 0.467E-09 148.7515
56187 -14.551807 0.752E-08 0.000050 0.131E-06 0.000000 0.466E-09 149.7632
56739 -14.551807 0.747E-08 0.000050 0.130E-06 0.000000 0.463E-09 150.7883
57266 -14.551807 0.743E-08 0.000050 0.129E-06 0.000000 0.461E-09 151.7984
57838 -14.551807 0.739E-08 0.000050 0.129E-06 0.000000 0.458E-09 152.8284
58390 -14.551807 0.736E-08 0.000050 0.128E-06 0.000000 0.456E-09 153.8496
58940 -14.551807 0.733E-08 0.000050 0.128E-06 0.000000 0.454E-09 154.8872
59499 -14.551807 0.729E-08 0.000050 0.127E-06 0.000000 0.452E-09 155.8880
60045 -14.551807 0.725E-08 0.000050 0.126E-06 0.000000 0.449E-09 156.9204
60601 -14.551807 0.721E-08 0.000050 0.125E-06 0.000000 0.447E-09 157.9321
61144 -14.551807 0.717E-08 0.000050 0.125E-06 0.000000 0.444E-09 158.9567
61711 -14.551807 0.713E-08 0.000050 0.124E-06 0.000000 0.442E-09 159.9615
62255 -14.551807 0.709E-08 0.000050 0.123E-06 0.000000 0.440E-09 160.9625
62791 -14.551807 0.707E-08 0.000050 0.123E-06 0.000000 0.438E-09 161.9699
63357 -14.551807 0.705E-08 0.000050 0.123E-06 0.000000 0.437E-09 162.9700
63901 -14.551807 0.701E-08 0.000050 0.122E-06 0.000000 0.435E-09 163.9931
64461 -14.551807 0.697E-08 0.000050 0.121E-06 0.000000 0.432E-09 164.9974
65011 -14.551807 0.694E-08 0.000050 0.121E-06 0.000000 0.430E-09 165.9975
65553 -14.551807 0.690E-08 0.000050 0.120E-06 0.000000 0.428E-09 166.9975
66085 -14.551807 0.688E-08 0.000050 0.120E-06 0.000000 0.427E-09 168.0230
66670 -14.551807 0.685E-08 0.000050 0.119E-06 0.000000 0.425E-09 169.0240
67215 -14.551807 0.683E-08 0.000050 0.119E-06 0.000000 0.424E-09 170.0332
67775 -14.551807 0.679E-08 0.000050 0.118E-06 0.000000 0.422E-09 171.0447
68318 -14.551807 0.676E-08 0.000050 0.118E-06 0.000000 0.420E-09 172.0468
68872 -14.551807 0.674E-08 0.000050 0.117E-06 0.000000 0.418E-09 173.0469
69422 -14.551807 0.671E-08 0.000050 0.117E-06 0.000000 0.416E-09 174.0567
69987 -14.551807 0.669E-08 0.000050 0.116E-06 0.000000 0.415E-09 175.0568
70536 -14.551807 0.666E-08 0.000050 0.116E-06 0.000000 0.413E-09 176.0572
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.932796 GB ] [ VIRT MEM : 6.889439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2435.675886 s ] [ CPU TIME: 66575.588442 s ] <<<<< ..
* Number of generators 71947
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.932796 GB ] [ VIRT MEM : 6.889439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2435.722900 s ] [ CPU TIME: 66576.898939 s ] <<<<< ..
* Number of selectors 71947
* pt2_n_tasks_max 8
* Number of tasks 72022
* Number of fragmented tasks 27
* Number of threads for PT2 28
* Memory (Gb) 1.054236682839692
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551809 0.306E-05 0.000079 0.474E-04 0.000000 0.211E-06 3.5166
13 -14.551806 0.627E-06 0.000048 0.930E-05 0.000000 0.458E-07 4.6625
32 -14.551806 0.274E-06 0.000041 0.406E-05 0.000000 0.203E-07 6.3659
88 -14.551807 0.511E-06 0.000057 0.856E-05 0.000000 0.319E-07 7.4420
169 -14.551807 0.283E-06 0.000054 0.467E-05 0.000000 0.180E-07 8.4421
204 -14.551807 0.238E-06 0.000052 0.393E-05 0.000000 0.153E-07 9.4714
247 -14.551807 0.202E-06 0.000052 0.331E-05 0.000000 0.131E-07 10.4918
313 -14.551807 0.167E-06 0.000050 0.271E-05 0.000000 0.109E-07 11.8942
402 -14.551807 0.151E-06 0.000051 0.261E-05 0.000000 0.948E-08 12.8942
554 -14.551807 0.115E-06 0.000050 0.196E-05 0.000000 0.734E-08 14.2050
678 -14.551807 0.103E-06 0.000050 0.171E-05 0.000000 0.668E-08 15.6498
807 -14.551807 0.972E-07 0.000051 0.158E-05 0.000000 0.643E-08 16.6856
1047 -14.551807 0.835E-07 0.000051 0.139E-05 0.000000 0.545E-08 18.0157
1131 -14.551807 0.783E-07 0.000050 0.130E-05 0.000000 0.512E-08 19.0643
1445 -14.551807 0.672E-07 0.000050 0.110E-05 0.000000 0.447E-08 20.0851
1646 -14.551807 0.631E-07 0.000050 0.102E-05 0.000000 0.425E-08 21.2974
1878 -14.551807 0.568E-07 0.000049 0.911E-06 0.000000 0.384E-08 22.3625
2056 -14.551807 0.530E-07 0.000049 0.851E-06 0.000000 0.359E-08 23.4093
2270 -14.551807 0.492E-07 0.000049 0.792E-06 0.000000 0.333E-08 24.5169
2571 -14.551807 0.467E-07 0.000050 0.768E-06 0.000000 0.311E-08 25.5937
2921 -14.551807 0.425E-07 0.000050 0.698E-06 0.000000 0.285E-08 26.6137
3152 -14.551807 0.425E-07 0.000050 0.699E-06 0.000000 0.284E-08 27.7349
3510 -14.551807 0.401E-07 0.000050 0.654E-06 0.000000 0.270E-08 28.7462
3753 -14.551807 0.382E-07 0.000050 0.622E-06 0.000000 0.258E-08 29.8199
4162 -14.551807 0.361E-07 0.000050 0.592E-06 0.000000 0.243E-08 30.9002
4463 -14.551807 0.342E-07 0.000050 0.561E-06 0.000000 0.231E-08 31.9188
4786 -14.551807 0.325E-07 0.000049 0.530E-06 0.000000 0.220E-08 32.9503
5222 -14.551807 0.309E-07 0.000049 0.508E-06 0.000000 0.209E-08 33.9806
5394 -14.551807 0.302E-07 0.000049 0.495E-06 0.000000 0.205E-08 35.1910
5760 -14.551807 0.292E-07 0.000049 0.481E-06 0.000000 0.197E-08 36.3433
6144 -14.551807 0.279E-07 0.000049 0.458E-06 0.000000 0.189E-08 37.3928
6448 -14.551807 0.277E-07 0.000049 0.456E-06 0.000000 0.187E-08 38.3928
6855 -14.551807 0.267E-07 0.000050 0.438E-06 0.000000 0.181E-08 39.5973
7338 -14.551807 0.254E-07 0.000049 0.416E-06 0.000000 0.173E-08 40.6772
7774 -14.551807 0.244E-07 0.000049 0.398E-06 0.000000 0.166E-08 41.7007
8254 -14.551807 0.237E-07 0.000049 0.385E-06 0.000000 0.162E-08 42.7101
8670 -14.551807 0.231E-07 0.000049 0.374E-06 0.000000 0.159E-08 43.7322
9111 -14.551807 0.223E-07 0.000049 0.361E-06 0.000000 0.154E-08 44.7382
9574 -14.551807 0.220E-07 0.000049 0.356E-06 0.000000 0.151E-08 45.7510
10028 -14.551807 0.216E-07 0.000049 0.353E-06 0.000000 0.147E-08 46.7545
10420 -14.551807 0.214E-07 0.000049 0.353E-06 0.000000 0.145E-08 47.7718
10907 -14.551807 0.207E-07 0.000049 0.341E-06 0.000000 0.141E-08 48.7781
11372 -14.551807 0.207E-07 0.000050 0.344E-06 0.000000 0.139E-08 49.8385
11845 -14.551807 0.204E-07 0.000050 0.341E-06 0.000000 0.137E-08 50.8385
12315 -14.551807 0.199E-07 0.000050 0.333E-06 0.000000 0.134E-08 51.8642
12793 -14.551807 0.195E-07 0.000050 0.326E-06 0.000000 0.131E-08 52.8750
13289 -14.551807 0.190E-07 0.000050 0.317E-06 0.000000 0.127E-08 54.1052
13926 -14.551807 0.188E-07 0.000050 0.316E-06 0.000000 0.125E-08 55.1094
14335 -14.551807 0.185E-07 0.000050 0.311E-06 0.000000 0.123E-08 56.1094
14831 -14.551807 0.181E-07 0.000050 0.304E-06 0.000000 0.121E-08 57.1653
15340 -14.551807 0.178E-07 0.000050 0.299E-06 0.000000 0.119E-08 58.1827
15914 -14.551807 0.177E-07 0.000050 0.299E-06 0.000000 0.118E-08 59.1857
16401 -14.551807 0.174E-07 0.000050 0.292E-06 0.000000 0.115E-08 60.2677
16988 -14.551807 0.170E-07 0.000050 0.285E-06 0.000000 0.113E-08 61.3019
17447 -14.551807 0.166E-07 0.000050 0.279E-06 0.000000 0.111E-08 62.3147
17996 -14.551807 0.164E-07 0.000050 0.275E-06 0.000000 0.109E-08 63.3921
18567 -14.551807 0.161E-07 0.000050 0.271E-06 0.000000 0.108E-08 64.3922
19106 -14.551807 0.158E-07 0.000050 0.265E-06 0.000000 0.106E-08 65.4244
19678 -14.551807 0.156E-07 0.000050 0.260E-06 0.000000 0.104E-08 66.4448
20225 -14.551807 0.153E-07 0.000050 0.255E-06 0.000000 0.103E-08 67.4521
20826 -14.551807 0.151E-07 0.000050 0.253E-06 0.000000 0.101E-08 68.4526
21364 -14.551807 0.148E-07 0.000050 0.248E-06 0.000000 0.995E-09 69.4628
21922 -14.551807 0.148E-07 0.000050 0.247E-06 0.000000 0.991E-09 70.4630
22475 -14.551807 0.146E-07 0.000050 0.243E-06 0.000000 0.979E-09 71.4632
23035 -14.551807 0.145E-07 0.000050 0.242E-06 0.000000 0.970E-09 72.4634
23620 -14.551807 0.144E-07 0.000050 0.242E-06 0.000000 0.958E-09 73.5350
24162 -14.551807 0.143E-07 0.000050 0.240E-06 0.000000 0.950E-09 74.5509
24803 -14.551807 0.142E-07 0.000050 0.239E-06 0.000000 0.940E-09 75.5889
25387 -14.551807 0.140E-07 0.000050 0.236E-06 0.000000 0.929E-09 76.6180
25905 -14.551807 0.139E-07 0.000050 0.234E-06 0.000000 0.919E-09 77.6304
26508 -14.551807 0.138E-07 0.000050 0.233E-06 0.000000 0.912E-09 78.6962
27117 -14.551807 0.136E-07 0.000050 0.230E-06 0.000000 0.903E-09 79.6978
27715 -14.551807 0.135E-07 0.000050 0.228E-06 0.000000 0.893E-09 80.7708
28332 -14.551807 0.133E-07 0.000050 0.224E-06 0.000000 0.881E-09 81.7996
28931 -14.551807 0.133E-07 0.000050 0.225E-06 0.000000 0.878E-09 82.8021
29487 -14.551807 0.132E-07 0.000050 0.223E-06 0.000000 0.871E-09 83.8056
30057 -14.551807 0.130E-07 0.000050 0.220E-06 0.000000 0.860E-09 84.8244
30653 -14.551807 0.129E-07 0.000050 0.217E-06 0.000000 0.851E-09 85.8245
31249 -14.551807 0.128E-07 0.000050 0.217E-06 0.000000 0.846E-09 86.8669
31812 -14.551807 0.128E-07 0.000050 0.216E-06 0.000000 0.842E-09 87.8849
32423 -14.551807 0.127E-07 0.000050 0.214E-06 0.000000 0.834E-09 88.8873
32976 -14.551807 0.125E-07 0.000050 0.211E-06 0.000000 0.825E-09 89.9062
33594 -14.551807 0.124E-07 0.000050 0.210E-06 0.000000 0.821E-09 90.9172
34176 -14.551807 0.123E-07 0.000050 0.208E-06 0.000000 0.812E-09 92.0317
34823 -14.551807 0.121E-07 0.000050 0.205E-06 0.000000 0.802E-09 93.0451
35379 -14.551807 0.120E-07 0.000050 0.203E-06 0.000000 0.795E-09 94.0625
35997 -14.551807 0.120E-07 0.000050 0.202E-06 0.000000 0.789E-09 95.1555
36621 -14.551807 0.118E-07 0.000050 0.199E-06 0.000000 0.782E-09 96.2080
37239 -14.551807 0.117E-07 0.000050 0.198E-06 0.000000 0.777E-09 97.2258
37789 -14.551807 0.117E-07 0.000050 0.196E-06 0.000000 0.772E-09 98.2422
38441 -14.551807 0.116E-07 0.000050 0.195E-06 0.000000 0.767E-09 99.2697
39053 -14.551807 0.115E-07 0.000050 0.193E-06 0.000000 0.760E-09 100.2813
39667 -14.551807 0.114E-07 0.000050 0.193E-06 0.000000 0.756E-09 101.2815
40269 -14.551807 0.114E-07 0.000050 0.192E-06 0.000000 0.752E-09 102.2963
40876 -14.551807 0.114E-07 0.000050 0.192E-06 0.000000 0.749E-09 103.3286
41439 -14.551807 0.113E-07 0.000050 0.191E-06 0.000000 0.746E-09 104.3320
42081 -14.551807 0.113E-07 0.000050 0.190E-06 0.000000 0.742E-09 105.3354
42684 -14.551807 0.112E-07 0.000050 0.189E-06 0.000000 0.736E-09 106.3451
43293 -14.551807 0.111E-07 0.000050 0.187E-06 0.000000 0.731E-09 107.4047
43928 -14.551807 0.110E-07 0.000050 0.186E-06 0.000000 0.727E-09 108.4123
44526 -14.551807 0.110E-07 0.000050 0.185E-06 0.000000 0.723E-09 109.4206
45143 -14.551807 0.109E-07 0.000050 0.184E-06 0.000000 0.718E-09 110.4513
45713 -14.551807 0.108E-07 0.000050 0.182E-06 0.000000 0.712E-09 111.4678
46351 -14.551807 0.107E-07 0.000050 0.181E-06 0.000000 0.707E-09 112.4734
46959 -14.551807 0.107E-07 0.000050 0.181E-06 0.000000 0.705E-09 113.5348
47590 -14.551807 0.106E-07 0.000050 0.180E-06 0.000000 0.700E-09 114.5387
48200 -14.551807 0.105E-07 0.000050 0.178E-06 0.000000 0.694E-09 115.5390
48792 -14.551807 0.105E-07 0.000050 0.178E-06 0.000000 0.693E-09 116.5390
49415 -14.551807 0.104E-07 0.000050 0.176E-06 0.000000 0.686E-09 117.5557
50048 -14.551807 0.104E-07 0.000050 0.176E-06 0.000000 0.685E-09 118.5557
50640 -14.551807 0.104E-07 0.000050 0.174E-06 0.000000 0.682E-09 119.5736
51263 -14.551807 0.103E-07 0.000050 0.173E-06 0.000000 0.678E-09 120.5829
51852 -14.551807 0.102E-07 0.000050 0.172E-06 0.000000 0.672E-09 121.5839
52492 -14.551807 0.102E-07 0.000050 0.172E-06 0.000000 0.670E-09 122.5886
53111 -14.551807 0.101E-07 0.000050 0.171E-06 0.000000 0.666E-09 123.5924
53717 -14.551807 0.101E-07 0.000050 0.169E-06 0.000000 0.661E-09 124.5937
54315 -14.551807 0.997E-08 0.000050 0.168E-06 0.000000 0.656E-09 125.5944
54943 -14.551807 0.992E-08 0.000050 0.167E-06 0.000000 0.654E-09 126.5981
55551 -14.551807 0.986E-08 0.000050 0.166E-06 0.000000 0.650E-09 127.5981
56176 -14.551807 0.982E-08 0.000050 0.165E-06 0.000000 0.647E-09 128.6066
56786 -14.551807 0.975E-08 0.000050 0.164E-06 0.000000 0.643E-09 129.6081
57407 -14.551807 0.970E-08 0.000050 0.163E-06 0.000000 0.639E-09 130.6158
58028 -14.551807 0.964E-08 0.000050 0.162E-06 0.000000 0.635E-09 131.6196
58649 -14.551807 0.960E-08 0.000050 0.162E-06 0.000000 0.633E-09 132.6199
59260 -14.551807 0.957E-08 0.000050 0.161E-06 0.000000 0.630E-09 133.6442
59884 -14.551807 0.949E-08 0.000050 0.160E-06 0.000000 0.625E-09 134.6649
60511 -14.551807 0.946E-08 0.000050 0.159E-06 0.000000 0.623E-09 135.6689
61133 -14.551807 0.942E-08 0.000050 0.159E-06 0.000000 0.620E-09 136.6690
61731 -14.551807 0.935E-08 0.000050 0.157E-06 0.000000 0.616E-09 137.6786
62361 -14.551807 0.932E-08 0.000050 0.157E-06 0.000000 0.614E-09 138.6863
63001 -14.551807 0.926E-08 0.000050 0.156E-06 0.000000 0.610E-09 139.6879
63619 -14.551807 0.920E-08 0.000050 0.155E-06 0.000000 0.606E-09 140.6892
64234 -14.551807 0.914E-08 0.000050 0.154E-06 0.000000 0.603E-09 141.6900
64851 -14.551807 0.911E-08 0.000050 0.153E-06 0.000000 0.600E-09 142.7082
65481 -14.551807 0.906E-08 0.000050 0.153E-06 0.000000 0.597E-09 143.7137
66093 -14.551807 0.903E-08 0.000050 0.152E-06 0.000000 0.594E-09 144.7233
66718 -14.551807 0.898E-08 0.000050 0.151E-06 0.000000 0.591E-09 145.7318
67348 -14.551807 0.895E-08 0.000050 0.151E-06 0.000000 0.590E-09 146.7551
67985 -14.551807 0.889E-08 0.000050 0.150E-06 0.000000 0.586E-09 147.7584
68613 -14.551807 0.886E-08 0.000050 0.149E-06 0.000000 0.584E-09 148.7700
69240 -14.551807 0.882E-08 0.000050 0.149E-06 0.000000 0.581E-09 149.7707
69857 -14.551807 0.879E-08 0.000050 0.148E-06 0.000000 0.579E-09 150.7740
70475 -14.551807 0.874E-08 0.000050 0.147E-06 0.000000 0.576E-09 151.7891
71117 -14.551807 0.869E-08 0.000050 0.147E-06 0.000000 0.572E-09 152.7972
71740 -14.551807 0.864E-08 0.000050 0.146E-06 0.000000 0.569E-09 153.8115
71795 -14.551807 0.00 0.000050 0.00 0.000000 0.00 153.8929
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.847107 GB ] [ VIRT MEM : 6.744034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2590.747607 s ] [ CPU TIME: 70827.391801 s ] <<<<< ..
* Number of generators 41294
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.847107 GB ] [ VIRT MEM : 6.744034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2590.785737 s ] [ CPU TIME: 70828.438893 s ] <<<<< ..
* Number of selectors 41294
* pt2_n_tasks_max 5
* Number of tasks 41342
* Number of fragmented tasks 24
* Number of threads for PT2 28
* Memory (Gb) 1.023544391170144
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.414632 0.716E-06 0.000030 0.114E-04 0.000000 0.453E-07 1.9829
11 -14.414633 0.443E-06 0.000049 0.906E-05 0.000000 0.257E-07 3.1990
127 -14.414632 0.122E-06 0.000038 0.208E-05 0.000000 0.753E-08 4.5281
194 -14.414632 0.196E-06 0.000040 0.350E-05 0.000000 0.112E-07 5.7131
331 -14.414632 0.133E-06 0.000038 0.227E-05 0.000000 0.837E-08 6.8434
599 -14.414632 0.985E-07 0.000038 0.174E-05 0.000000 0.589E-08 7.8512
857 -14.414632 0.791E-07 0.000039 0.137E-05 0.000000 0.480E-08 8.8845
1052 -14.414632 0.832E-07 0.000039 0.145E-05 0.000000 0.495E-08 10.0488
1371 -14.414632 0.720E-07 0.000039 0.126E-05 0.000000 0.425E-08 11.0780
1642 -14.414632 0.657E-07 0.000039 0.116E-05 0.000000 0.386E-08 12.2353
2094 -14.414632 0.575E-07 0.000039 0.102E-05 0.000000 0.334E-08 13.2860
2600 -14.414632 0.493E-07 0.000038 0.878E-06 0.000000 0.287E-08 14.3269
3217 -14.414632 0.442E-07 0.000038 0.774E-06 0.000000 0.264E-08 15.4674
3714 -14.414632 0.424E-07 0.000038 0.746E-06 0.000000 0.252E-08 16.4714
4383 -14.414632 0.406E-07 0.000038 0.702E-06 0.000000 0.246E-08 17.5573
4946 -14.414632 0.381E-07 0.000038 0.662E-06 0.000000 0.229E-08 18.5910
5490 -14.414632 0.363E-07 0.000038 0.635E-06 0.000000 0.217E-08 20.3445
6220 -14.414632 0.346E-07 0.000038 0.599E-06 0.000000 0.209E-08 21.4401
6902 -14.414632 0.329E-07 0.000038 0.574E-06 0.000000 0.198E-08 22.4452
7778 -14.414632 0.310E-07 0.000038 0.538E-06 0.000000 0.187E-08 23.4808
8521 -14.414632 0.297E-07 0.000038 0.519E-06 0.000000 0.178E-08 24.4845
9281 -14.414632 0.283E-07 0.000038 0.493E-06 0.000000 0.170E-08 25.4959
10073 -14.414632 0.265E-07 0.000038 0.462E-06 0.000000 0.159E-08 26.5258
10867 -14.414632 0.251E-07 0.000038 0.438E-06 0.000000 0.150E-08 27.5322
11668 -14.414632 0.244E-07 0.000038 0.425E-06 0.000000 0.146E-08 28.5323
12418 -14.414632 0.234E-07 0.000038 0.409E-06 0.000000 0.140E-08 29.6409
13306 -14.414632 0.225E-07 0.000038 0.393E-06 0.000000 0.134E-08 30.6459
14155 -14.414632 0.221E-07 0.000038 0.386E-06 0.000000 0.132E-08 31.6607
15034 -14.414632 0.215E-07 0.000038 0.375E-06 0.000000 0.129E-08 32.6776
15983 -14.414632 0.211E-07 0.000038 0.368E-06 0.000000 0.127E-08 33.6921
16874 -14.414632 0.205E-07 0.000038 0.357E-06 0.000000 0.123E-08 34.6921
17754 -14.414632 0.199E-07 0.000038 0.346E-06 0.000000 0.119E-08 35.7138
18678 -14.414632 0.195E-07 0.000038 0.341E-06 0.000000 0.116E-08 36.7304
19640 -14.414632 0.188E-07 0.000038 0.329E-06 0.000000 0.113E-08 37.7328
20537 -14.414632 0.183E-07 0.000038 0.320E-06 0.000000 0.110E-08 38.7739
21475 -14.414632 0.179E-07 0.000038 0.312E-06 0.000000 0.108E-08 39.7995
22433 -14.414632 0.176E-07 0.000038 0.306E-06 0.000000 0.106E-08 40.7996
23399 -14.414632 0.171E-07 0.000038 0.298E-06 0.000000 0.103E-08 41.8260
24371 -14.414632 0.169E-07 0.000038 0.293E-06 0.000000 0.102E-08 42.8346
25356 -14.414632 0.167E-07 0.000038 0.287E-06 0.000000 0.101E-08 43.8354
26306 -14.414632 0.163E-07 0.000038 0.282E-06 0.000000 0.989E-09 44.8357
27296 -14.414632 0.161E-07 0.000038 0.278E-06 0.000000 0.977E-09 45.8471
28268 -14.414632 0.159E-07 0.000038 0.275E-06 0.000000 0.967E-09 46.8482
29278 -14.414632 0.156E-07 0.000038 0.270E-06 0.000000 0.945E-09 47.8595
30244 -14.414632 0.156E-07 0.000038 0.269E-06 0.000000 0.941E-09 48.8655
31237 -14.414632 0.152E-07 0.000038 0.263E-06 0.000000 0.918E-09 49.8911
32276 -14.414632 0.149E-07 0.000038 0.257E-06 0.000000 0.902E-09 50.8956
33270 -14.414632 0.147E-07 0.000038 0.254E-06 0.000000 0.890E-09 51.8964
34248 -14.414632 0.145E-07 0.000038 0.251E-06 0.000000 0.880E-09 52.9025
35239 -14.414632 0.143E-07 0.000038 0.247E-06 0.000000 0.870E-09 53.9026
36269 -14.414632 0.141E-07 0.000038 0.243E-06 0.000000 0.859E-09 54.9042
37249 -14.414632 0.140E-07 0.000038 0.240E-06 0.000000 0.850E-09 55.9081
38253 -14.414632 0.138E-07 0.000038 0.238E-06 0.000000 0.840E-09 56.9139
39257 -14.414632 0.137E-07 0.000038 0.236E-06 0.000000 0.834E-09 57.9147
40271 -14.414632 0.135E-07 0.000038 0.233E-06 0.000000 0.822E-09 58.9194
41173 -14.414632 0.00 0.000038 0.00 0.000000 0.00 59.8351
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.028568 GB ] [ VIRT MEM : 6.868893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2651.750465 s ] [ CPU TIME: 72477.427093 s ] <<<<< ..
* Number of generators 61129
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.028568 GB ] [ VIRT MEM : 6.868893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2651.794942 s ] [ CPU TIME: 72478.666370 s ] <<<<< ..
* Number of selectors 61129
* pt2_n_tasks_max 7
* Number of tasks 61202
* Number of fragmented tasks 28
* Number of threads for PT2 28
* Memory (Gb) 1.043421610556543
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382379 0.446E-06 0.000026 0.628E-05 0.000000 0.310E-07 2.6080
14 -14.382379 0.285E-06 0.000028 0.475E-05 0.000000 0.177E-07 4.2621
51 -14.382379 0.116E-06 0.000024 0.199E-05 0.000000 0.712E-08 5.3700
113 -14.382379 0.716E-07 0.000023 0.115E-05 0.000000 0.472E-08 6.9850
204 -14.382379 0.783E-07 0.000025 0.138E-05 0.000000 0.469E-08 8.2126
276 -14.382379 0.851E-07 0.000025 0.152E-05 0.000000 0.492E-08 9.2175
375 -14.382379 0.803E-07 0.000027 0.149E-05 0.000000 0.451E-08 10.3109
471 -14.382379 0.719E-07 0.000027 0.129E-05 0.000000 0.424E-08 11.4432
626 -14.382379 0.597E-07 0.000027 0.107E-05 0.000000 0.351E-08 12.4922
749 -14.382379 0.511E-07 0.000027 0.913E-06 0.000000 0.303E-08 13.5223
941 -14.382379 0.429E-07 0.000026 0.759E-06 0.000000 0.257E-08 14.5792
1108 -14.382379 0.407E-07 0.000026 0.735E-06 0.000000 0.239E-08 15.6627
1279 -14.382379 0.363E-07 0.000026 0.652E-06 0.000000 0.214E-08 16.6646
1426 -14.382379 0.336E-07 0.000026 0.597E-06 0.000000 0.201E-08 17.8572
1749 -14.382379 0.317E-07 0.000026 0.578E-06 0.000000 0.185E-08 18.9389
2011 -14.382379 0.305E-07 0.000026 0.567E-06 0.000000 0.175E-08 20.1003
2349 -14.382379 0.288E-07 0.000026 0.541E-06 0.000000 0.164E-08 21.1562
2616 -14.382379 0.264E-07 0.000026 0.494E-06 0.000000 0.151E-08 22.2578
3000 -14.382379 0.245E-07 0.000026 0.458E-06 0.000000 0.140E-08 23.4722
3440 -14.382379 0.220E-07 0.000026 0.409E-06 0.000000 0.126E-08 24.4832
3833 -14.382379 0.216E-07 0.000026 0.407E-06 0.000000 0.123E-08 25.4978
4228 -14.382379 0.216E-07 0.000026 0.403E-06 0.000000 0.123E-08 26.6202
4662 -14.382379 0.205E-07 0.000026 0.383E-06 0.000000 0.117E-08 27.6243
5043 -14.382379 0.193E-07 0.000026 0.359E-06 0.000000 0.110E-08 28.6828
5501 -14.382379 0.192E-07 0.000026 0.351E-06 0.000000 0.112E-08 29.7245
5978 -14.382379 0.184E-07 0.000026 0.337E-06 0.000000 0.107E-08 30.8214
6392 -14.382379 0.177E-07 0.000026 0.325E-06 0.000000 0.103E-08 31.8472
6833 -14.382379 0.170E-07 0.000026 0.312E-06 0.000000 0.985E-09 32.8899
7339 -14.382379 0.161E-07 0.000026 0.296E-06 0.000000 0.935E-09 33.9205
7819 -14.382379 0.156E-07 0.000026 0.288E-06 0.000000 0.904E-09 34.9329
8359 -14.382379 0.153E-07 0.000026 0.283E-06 0.000000 0.879E-09 35.9382
8852 -14.382379 0.149E-07 0.000026 0.276E-06 0.000000 0.859E-09 36.9484
9383 -14.382379 0.144E-07 0.000026 0.267E-06 0.000000 0.830E-09 37.9640
9952 -14.382379 0.140E-07 0.000026 0.260E-06 0.000000 0.803E-09 38.9983
10465 -14.382379 0.137E-07 0.000026 0.253E-06 0.000000 0.786E-09 40.0788
11082 -14.382379 0.134E-07 0.000026 0.247E-06 0.000000 0.771E-09 41.0954
11621 -14.382379 0.129E-07 0.000026 0.238E-06 0.000000 0.743E-09 42.1257
12186 -14.382379 0.126E-07 0.000026 0.232E-06 0.000000 0.722E-09 43.1465
12821 -14.382379 0.123E-07 0.000026 0.226E-06 0.000000 0.715E-09 44.1642
13430 -14.382379 0.122E-07 0.000026 0.224E-06 0.000000 0.706E-09 45.1733
14013 -14.382379 0.118E-07 0.000026 0.216E-06 0.000000 0.683E-09 46.1820
14628 -14.382379 0.116E-07 0.000026 0.213E-06 0.000000 0.669E-09 47.1930
15241 -14.382379 0.114E-07 0.000026 0.210E-06 0.000000 0.659E-09 48.1965
15853 -14.382379 0.113E-07 0.000026 0.207E-06 0.000000 0.650E-09 49.2284
16505 -14.382379 0.111E-07 0.000026 0.203E-06 0.000000 0.640E-09 50.2336
17106 -14.382379 0.109E-07 0.000026 0.200E-06 0.000000 0.627E-09 51.2351
17731 -14.382379 0.107E-07 0.000026 0.197E-06 0.000000 0.621E-09 52.2386
18350 -14.382379 0.105E-07 0.000026 0.193E-06 0.000000 0.608E-09 53.3112
19040 -14.382379 0.102E-07 0.000026 0.187E-06 0.000000 0.591E-09 54.3417
19673 -14.382379 0.101E-07 0.000026 0.184E-06 0.000000 0.586E-09 55.3427
20330 -14.382379 0.994E-08 0.000026 0.181E-06 0.000000 0.579E-09 56.3464
20975 -14.382379 0.969E-08 0.000026 0.176E-06 0.000000 0.565E-09 57.3885
21682 -14.382379 0.957E-08 0.000026 0.175E-06 0.000000 0.556E-09 58.3954
22278 -14.382379 0.939E-08 0.000026 0.171E-06 0.000000 0.546E-09 59.4305
23004 -14.382379 0.919E-08 0.000026 0.168E-06 0.000000 0.535E-09 60.4450
23703 -14.382379 0.898E-08 0.000026 0.164E-06 0.000000 0.524E-09 61.4474
24374 -14.382379 0.884E-08 0.000026 0.161E-06 0.000000 0.515E-09 62.4649
25065 -14.382379 0.876E-08 0.000026 0.159E-06 0.000000 0.512E-09 63.4804
25701 -14.382379 0.858E-08 0.000026 0.156E-06 0.000000 0.503E-09 64.4911
26418 -14.382379 0.846E-08 0.000026 0.153E-06 0.000000 0.496E-09 65.4957
27114 -14.382379 0.831E-08 0.000026 0.151E-06 0.000000 0.487E-09 66.5091
27808 -14.382379 0.818E-08 0.000026 0.148E-06 0.000000 0.479E-09 67.5459
28489 -14.382379 0.808E-08 0.000026 0.147E-06 0.000000 0.472E-09 68.5799
29237 -14.382379 0.798E-08 0.000026 0.145E-06 0.000000 0.467E-09 69.5984
29952 -14.382379 0.789E-08 0.000026 0.143E-06 0.000000 0.463E-09 70.6032
30638 -14.382379 0.777E-08 0.000026 0.141E-06 0.000000 0.456E-09 71.6056
31356 -14.382379 0.772E-08 0.000026 0.140E-06 0.000000 0.454E-09 72.6061
32060 -14.382379 0.758E-08 0.000026 0.137E-06 0.000000 0.446E-09 73.6345
32776 -14.382379 0.758E-08 0.000026 0.137E-06 0.000000 0.445E-09 74.6428
33448 -14.382379 0.752E-08 0.000026 0.136E-06 0.000000 0.441E-09 75.6605
34178 -14.382379 0.740E-08 0.000026 0.134E-06 0.000000 0.434E-09 76.6714
34890 -14.382379 0.728E-08 0.000026 0.132E-06 0.000000 0.428E-09 77.6800
35600 -14.382379 0.718E-08 0.000026 0.130E-06 0.000000 0.422E-09 78.6871
36305 -14.382379 0.713E-08 0.000026 0.129E-06 0.000000 0.419E-09 79.6900
37018 -14.382379 0.714E-08 0.000026 0.129E-06 0.000000 0.421E-09 80.7011
37730 -14.382379 0.711E-08 0.000026 0.128E-06 0.000000 0.420E-09 81.7052
38440 -14.382379 0.704E-08 0.000026 0.127E-06 0.000000 0.416E-09 82.7093
39170 -14.382379 0.698E-08 0.000026 0.126E-06 0.000000 0.412E-09 83.7233
39889 -14.382379 0.689E-08 0.000026 0.124E-06 0.000000 0.407E-09 84.7442
40618 -14.382379 0.683E-08 0.000026 0.123E-06 0.000000 0.403E-09 85.7486
41366 -14.382379 0.680E-08 0.000026 0.123E-06 0.000000 0.401E-09 86.7898
42103 -14.382379 0.678E-08 0.000026 0.122E-06 0.000000 0.399E-09 87.8132
42821 -14.382379 0.673E-08 0.000026 0.121E-06 0.000000 0.397E-09 88.8194
43553 -14.382379 0.671E-08 0.000026 0.121E-06 0.000000 0.396E-09 89.8419
44274 -14.382379 0.666E-08 0.000026 0.120E-06 0.000000 0.394E-09 90.8482
45025 -14.382379 0.658E-08 0.000026 0.118E-06 0.000000 0.389E-09 91.8505
45755 -14.382379 0.650E-08 0.000026 0.117E-06 0.000000 0.384E-09 92.8516
46483 -14.382379 0.647E-08 0.000026 0.116E-06 0.000000 0.383E-09 93.8754
47228 -14.382379 0.643E-08 0.000026 0.116E-06 0.000000 0.381E-09 94.8783
47943 -14.382379 0.636E-08 0.000026 0.114E-06 0.000000 0.376E-09 95.8792
48677 -14.382379 0.629E-08 0.000026 0.113E-06 0.000000 0.372E-09 96.8794
49406 -14.382379 0.623E-08 0.000026 0.112E-06 0.000000 0.368E-09 97.8815
50140 -14.382379 0.615E-08 0.000026 0.111E-06 0.000000 0.364E-09 98.9157
50898 -14.382379 0.612E-08 0.000026 0.110E-06 0.000000 0.362E-09 99.9160
51625 -14.382379 0.607E-08 0.000026 0.109E-06 0.000000 0.359E-09 100.9161
52352 -14.382379 0.602E-08 0.000026 0.108E-06 0.000000 0.356E-09 101.9226
53079 -14.382379 0.602E-08 0.000026 0.108E-06 0.000000 0.356E-09 102.9263
53832 -14.382379 0.596E-08 0.000026 0.107E-06 0.000000 0.352E-09 103.9264
54576 -14.382379 0.590E-08 0.000026 0.106E-06 0.000000 0.349E-09 104.9268
55298 -14.382379 0.586E-08 0.000026 0.105E-06 0.000000 0.347E-09 105.9309
56050 -14.382379 0.580E-08 0.000026 0.104E-06 0.000000 0.343E-09 106.9360
56796 -14.382379 0.574E-08 0.000026 0.103E-06 0.000000 0.340E-09 107.9363
57528 -14.382379 0.570E-08 0.000026 0.102E-06 0.000000 0.337E-09 108.9409
58281 -14.382379 0.567E-08 0.000026 0.102E-06 0.000000 0.336E-09 109.9431
59019 -14.382379 0.562E-08 0.000026 0.101E-06 0.000000 0.333E-09 110.9528
59749 -14.382379 0.558E-08 0.000026 0.100E-06 0.000000 0.331E-09 111.9681
60514 -14.382379 0.554E-08 0.000026 0.994E-07 0.000000 0.328E-09 112.9719
61000 -14.382379 0.00 0.000026 0.00 0.000000 0.00 113.6167
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.076748 GB ] [ VIRT MEM : 6.866730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2766.692660 s ] [ CPU TIME: 75632.813907 s ] <<<<< ..
* Number of generators 36001
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.076748 GB ] [ VIRT MEM : 6.866730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2766.730153 s ] [ CPU TIME: 75633.820232 s ] <<<<< ..
* Number of selectors 36001
* pt2_n_tasks_max 4
* Number of tasks 36038
* Number of fragmented tasks 23
* Number of threads for PT2 28
* Memory (Gb) 1.018106837831438
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382379 0.180E-06 0.000018 0.307E-05 0.000000 0.107E-07 1.5508
41 -14.382379 0.101E-06 0.000022 0.162E-05 0.000000 0.663E-08 2.8078
79 -14.382379 0.106E-06 0.000025 0.173E-05 0.000000 0.693E-08 3.8703
194 -14.382379 0.106E-06 0.000026 0.202E-05 0.000000 0.586E-08 4.9342
349 -14.382379 0.670E-07 0.000025 0.123E-05 0.000000 0.394E-08 5.9374
467 -14.382379 0.647E-07 0.000025 0.122E-05 0.000000 0.367E-08 6.9386
689 -14.382379 0.759E-07 0.000026 0.141E-05 0.000000 0.423E-08 7.9727
928 -14.382379 0.760E-07 0.000027 0.141E-05 0.000000 0.421E-08 9.0745
1243 -14.382379 0.576E-07 0.000026 0.107E-05 0.000000 0.321E-08 10.1070
1539 -14.382379 0.506E-07 0.000026 0.939E-06 0.000000 0.283E-08 11.1278
1972 -14.382379 0.417E-07 0.000026 0.770E-06 0.000000 0.235E-08 12.1317
2445 -14.382379 0.345E-07 0.000026 0.632E-06 0.000000 0.197E-08 13.2900
2881 -14.382379 0.305E-07 0.000026 0.558E-06 0.000000 0.174E-08 14.2913
3452 -14.382379 0.264E-07 0.000026 0.479E-06 0.000000 0.153E-08 15.2957
3982 -14.382379 0.247E-07 0.000026 0.452E-06 0.000000 0.142E-08 16.3010
4480 -14.382379 0.237E-07 0.000026 0.437E-06 0.000000 0.135E-08 17.3582
5110 -14.382379 0.218E-07 0.000026 0.397E-06 0.000000 0.126E-08 18.4255
5780 -14.382379 0.203E-07 0.000026 0.371E-06 0.000000 0.117E-08 19.4400
6397 -14.382379 0.189E-07 0.000026 0.347E-06 0.000000 0.109E-08 20.4400
7044 -14.382379 0.180E-07 0.000026 0.330E-06 0.000000 0.104E-08 21.4417
7735 -14.382379 0.168E-07 0.000026 0.307E-06 0.000000 0.981E-09 22.4582
8433 -14.382379 0.156E-07 0.000026 0.284E-06 0.000000 0.915E-09 23.4654
9126 -14.382379 0.149E-07 0.000026 0.270E-06 0.000000 0.872E-09 24.4675
9875 -14.382379 0.142E-07 0.000026 0.258E-06 0.000000 0.830E-09 25.4676
10662 -14.382379 0.135E-07 0.000026 0.244E-06 0.000000 0.790E-09 26.4691
11464 -14.382379 0.134E-07 0.000026 0.243E-06 0.000000 0.781E-09 27.4936
12259 -14.382379 0.128E-07 0.000026 0.232E-06 0.000000 0.749E-09 28.5064
13108 -14.382379 0.123E-07 0.000026 0.222E-06 0.000000 0.722E-09 29.5065
13939 -14.382379 0.120E-07 0.000026 0.218E-06 0.000000 0.707E-09 30.5257
14805 -14.382379 0.116E-07 0.000026 0.210E-06 0.000000 0.682E-09 31.5325
15649 -14.382379 0.112E-07 0.000026 0.202E-06 0.000000 0.662E-09 32.5444
16499 -14.382379 0.110E-07 0.000026 0.198E-06 0.000000 0.646E-09 33.5444
17381 -14.382379 0.106E-07 0.000026 0.192E-06 0.000000 0.625E-09 34.5453
18255 -14.382379 0.103E-07 0.000026 0.185E-06 0.000000 0.604E-09 35.5690
19155 -14.382379 0.999E-08 0.000026 0.181E-06 0.000000 0.588E-09 36.5692
20051 -14.382379 0.978E-08 0.000026 0.177E-06 0.000000 0.574E-09 37.5791
20955 -14.382379 0.946E-08 0.000026 0.171E-06 0.000000 0.556E-09 38.5793
21850 -14.382379 0.921E-08 0.000026 0.167E-06 0.000000 0.542E-09 39.5899
22742 -14.382379 0.897E-08 0.000026 0.162E-06 0.000000 0.530E-09 40.5925
23651 -14.382379 0.871E-08 0.000026 0.157E-06 0.000000 0.516E-09 41.5925
24566 -14.382379 0.848E-08 0.000026 0.153E-06 0.000000 0.502E-09 42.5948
25487 -14.382379 0.842E-08 0.000026 0.151E-06 0.000000 0.498E-09 43.5949
26436 -14.382379 0.819E-08 0.000025 0.147E-06 0.000000 0.485E-09 44.5973
27346 -14.382379 0.801E-08 0.000025 0.144E-06 0.000000 0.475E-09 45.5976
28276 -14.382379 0.783E-08 0.000025 0.141E-06 0.000000 0.465E-09 46.5977
29168 -14.382379 0.779E-08 0.000025 0.140E-06 0.000000 0.461E-09 47.6332
30177 -14.382379 0.766E-08 0.000025 0.138E-06 0.000000 0.454E-09 48.6364
31115 -14.382379 0.752E-08 0.000025 0.135E-06 0.000000 0.446E-09 49.6608
32067 -14.382379 0.740E-08 0.000025 0.133E-06 0.000000 0.439E-09 50.6639
33010 -14.382379 0.727E-08 0.000025 0.131E-06 0.000000 0.431E-09 51.6660
33961 -14.382379 0.716E-08 0.000025 0.129E-06 0.000000 0.424E-09 52.6661
34922 -14.382379 0.710E-08 0.000025 0.128E-06 0.000000 0.420E-09 53.6662
35873 -14.382379 0.714E-08 0.000026 0.128E-06 0.000000 0.422E-09 54.6894
35901 -14.382379 0.00 0.000026 0.00 0.000000 0.00 54.7007
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.922707 GB ] [ VIRT MEM : 6.714233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2822.550122 s ] [ CPU TIME: 77160.460206 s ] <<<<< ..
* Number of generators 61030
* Number of comb teeth 3
.. >>>>> [ RES MEM : 3.922707 GB ] [ VIRT MEM : 6.714233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2822.594472 s ] [ CPU TIME: 77161.664932 s ] <<<<< ..
* Number of selectors 61030
* pt2_n_tasks_max 7
* Number of tasks 61103
* Number of fragmented tasks 28
* Number of threads for PT2 28
* Memory (Gb) 1.043325253203511
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382379 0.444E-06 0.000026 0.624E-05 0.000000 0.309E-07 2.5566
14 -14.382379 0.287E-06 0.000028 0.477E-05 0.000000 0.177E-07 4.1797
51 -14.382379 0.117E-06 0.000024 0.200E-05 0.000000 0.714E-08 5.3215
114 -14.382379 0.686E-07 0.000023 0.111E-05 0.000000 0.447E-08 6.9124
200 -14.382379 0.786E-07 0.000024 0.139E-05 0.000000 0.468E-08 7.9295
276 -14.382379 0.132E-06 0.000026 0.238E-05 0.000000 0.748E-08 9.1753
375 -14.382379 0.113E-06 0.000027 0.205E-05 0.000000 0.636E-08 10.2979
471 -14.382379 0.929E-07 0.000027 0.169E-05 0.000000 0.527E-08 11.4219
627 -14.382379 0.741E-07 0.000027 0.135E-05 0.000000 0.421E-08 12.4520
749 -14.382379 0.630E-07 0.000027 0.114E-05 0.000000 0.360E-08 13.4986
943 -14.382379 0.520E-07 0.000027 0.936E-06 0.000000 0.300E-08 14.5527
1108 -14.382379 0.476E-07 0.000027 0.867E-06 0.000000 0.272E-08 15.6486
1277 -14.382379 0.421E-07 0.000026 0.765E-06 0.000000 0.242E-08 16.6678
1423 -14.382379 0.387E-07 0.000026 0.698E-06 0.000000 0.225E-08 17.8085
1747 -14.382379 0.354E-07 0.000026 0.650E-06 0.000000 0.203E-08 18.9476
2010 -14.382379 0.335E-07 0.000026 0.623E-06 0.000000 0.190E-08 20.0762
2348 -14.382379 0.311E-07 0.000026 0.585E-06 0.000000 0.175E-08 21.1443
2610 -14.382379 0.285E-07 0.000026 0.532E-06 0.000000 0.161E-08 22.2398
2989 -14.382379 0.255E-07 0.000026 0.474E-06 0.000000 0.145E-08 23.2398
3279 -14.382379 0.236E-07 0.000026 0.438E-06 0.000000 0.135E-08 24.2432
3717 -14.382379 0.222E-07 0.000026 0.415E-06 0.000000 0.126E-08 25.2609
4154 -14.382379 0.219E-07 0.000026 0.408E-06 0.000000 0.125E-08 26.2687
4563 -14.382379 0.207E-07 0.000026 0.385E-06 0.000000 0.118E-08 27.3448
5014 -14.382379 0.202E-07 0.000026 0.374E-06 0.000000 0.115E-08 28.3489
5308 -14.382379 0.198E-07 0.000026 0.366E-06 0.000000 0.113E-08 29.3542
5754 -14.382379 0.188E-07 0.000026 0.348E-06 0.000000 0.108E-08 30.4024
6225 -14.382379 0.182E-07 0.000026 0.336E-06 0.000000 0.104E-08 31.5106
6736 -14.382379 0.173E-07 0.000026 0.320E-06 0.000000 0.987E-09 32.5294
7133 -14.382379 0.168E-07 0.000026 0.310E-06 0.000000 0.964E-09 33.5672
7634 -14.382379 0.166E-07 0.000026 0.303E-06 0.000000 0.962E-09 34.5907
8161 -14.382379 0.165E-07 0.000026 0.304E-06 0.000000 0.952E-09 35.6822
8727 -14.382379 0.157E-07 0.000026 0.288E-06 0.000000 0.906E-09 36.7151
9236 -14.382379 0.151E-07 0.000026 0.277E-06 0.000000 0.875E-09 37.7213
9783 -14.382379 0.146E-07 0.000026 0.269E-06 0.000000 0.845E-09 38.7461
10340 -14.382379 0.141E-07 0.000026 0.259E-06 0.000000 0.813E-09 39.7926
10911 -14.382379 0.135E-07 0.000026 0.247E-06 0.000000 0.783E-09 40.8181
11474 -14.382379 0.133E-07 0.000026 0.243E-06 0.000000 0.768E-09 41.8271
12020 -14.382379 0.129E-07 0.000026 0.235E-06 0.000000 0.744E-09 42.8287
12598 -14.382379 0.126E-07 0.000026 0.230E-06 0.000000 0.727E-09 43.8465
13158 -14.382379 0.124E-07 0.000026 0.227E-06 0.000000 0.719E-09 44.9018
13846 -14.382379 0.121E-07 0.000026 0.221E-06 0.000000 0.698E-09 45.9088
14423 -14.382379 0.118E-07 0.000026 0.216E-06 0.000000 0.681E-09 46.9532
15050 -14.382379 0.116E-07 0.000026 0.213E-06 0.000000 0.671E-09 47.9709
15691 -14.382379 0.116E-07 0.000026 0.212E-06 0.000000 0.671E-09 49.0315
16347 -14.382379 0.114E-07 0.000026 0.209E-06 0.000000 0.661E-09 50.0362
16970 -14.382379 0.112E-07 0.000026 0.205E-06 0.000000 0.645E-09 51.0390
17563 -14.382379 0.112E-07 0.000026 0.203E-06 0.000000 0.648E-09 52.0448
18163 -14.382379 0.110E-07 0.000026 0.200E-06 0.000000 0.637E-09 53.0450
18822 -14.382379 0.106E-07 0.000026 0.194E-06 0.000000 0.619E-09 54.0524
19459 -14.382379 0.105E-07 0.000026 0.190E-06 0.000000 0.612E-09 55.0673
20046 -14.382379 0.103E-07 0.000026 0.187E-06 0.000000 0.603E-09 56.0823
20777 -14.382379 0.101E-07 0.000026 0.183E-06 0.000000 0.594E-09 57.0853
21416 -14.382379 0.992E-08 0.000026 0.180E-06 0.000000 0.581E-09 58.0853
22070 -14.382379 0.981E-08 0.000026 0.178E-06 0.000000 0.573E-09 59.1376
22763 -14.382379 0.961E-08 0.000026 0.174E-06 0.000000 0.562E-09 60.1488
23433 -14.382379 0.938E-08 0.000026 0.170E-06 0.000000 0.549E-09 61.1705
24143 -14.382379 0.920E-08 0.000026 0.167E-06 0.000000 0.538E-09 62.1718
24794 -14.382379 0.904E-08 0.000026 0.164E-06 0.000000 0.529E-09 63.1958
25508 -14.382379 0.886E-08 0.000026 0.160E-06 0.000000 0.520E-09 64.1958
26158 -14.382379 0.871E-08 0.000026 0.158E-06 0.000000 0.511E-09 65.1982
26847 -14.382379 0.855E-08 0.000026 0.155E-06 0.000000 0.501E-09 66.2112
27554 -14.382379 0.839E-08 0.000026 0.152E-06 0.000000 0.492E-09 67.3004
28301 -14.382379 0.824E-08 0.000026 0.149E-06 0.000000 0.484E-09 68.3006
28984 -14.382379 0.820E-08 0.000026 0.148E-06 0.000000 0.481E-09 69.3014
29677 -14.382379 0.808E-08 0.000026 0.146E-06 0.000000 0.474E-09 70.3231
30394 -14.382379 0.795E-08 0.000026 0.144E-06 0.000000 0.466E-09 71.3512
31085 -14.382379 0.784E-08 0.000026 0.142E-06 0.000000 0.459E-09 72.3563
31804 -14.382379 0.772E-08 0.000026 0.140E-06 0.000000 0.453E-09 73.3563
32495 -14.382379 0.759E-08 0.000026 0.137E-06 0.000000 0.446E-09 74.3637
33173 -14.382379 0.755E-08 0.000026 0.137E-06 0.000000 0.442E-09 75.3683
33876 -14.382379 0.742E-08 0.000026 0.134E-06 0.000000 0.435E-09 76.3774
34596 -14.382379 0.731E-08 0.000026 0.132E-06 0.000000 0.429E-09 77.4055
35318 -14.382379 0.719E-08 0.000026 0.130E-06 0.000000 0.422E-09 78.4056
36019 -14.382379 0.715E-08 0.000026 0.129E-06 0.000000 0.420E-09 79.4077
36722 -14.382379 0.712E-08 0.000026 0.129E-06 0.000000 0.417E-09 80.4108
37420 -14.382379 0.707E-08 0.000026 0.128E-06 0.000000 0.415E-09 81.4109
38151 -14.382379 0.709E-08 0.000026 0.128E-06 0.000000 0.418E-09 82.4111
38848 -14.382379 0.701E-08 0.000026 0.126E-06 0.000000 0.413E-09 83.4137
39576 -14.382379 0.693E-08 0.000026 0.125E-06 0.000000 0.408E-09 84.4138
40293 -14.382379 0.684E-08 0.000026 0.123E-06 0.000000 0.403E-09 85.4151
41009 -14.382379 0.679E-08 0.000026 0.122E-06 0.000000 0.399E-09 86.4153
41712 -14.382379 0.674E-08 0.000026 0.122E-06 0.000000 0.397E-09 87.4196
42433 -14.382379 0.670E-08 0.000026 0.121E-06 0.000000 0.394E-09 88.4222
43156 -14.382379 0.665E-08 0.000026 0.120E-06 0.000000 0.391E-09 89.4226
43857 -14.382379 0.660E-08 0.000026 0.119E-06 0.000000 0.388E-09 90.4255
44570 -14.382379 0.655E-08 0.000026 0.118E-06 0.000000 0.386E-09 91.4312
45302 -14.382379 0.650E-08 0.000026 0.117E-06 0.000000 0.383E-09 92.4425
46054 -14.382379 0.643E-08 0.000026 0.116E-06 0.000000 0.379E-09 93.4427
46776 -14.382379 0.644E-08 0.000026 0.116E-06 0.000000 0.380E-09 94.4631
47519 -14.382379 0.639E-08 0.000026 0.115E-06 0.000000 0.376E-09 95.4635
48238 -14.382379 0.631E-08 0.000026 0.114E-06 0.000000 0.372E-09 96.4888
48981 -14.382379 0.624E-08 0.000026 0.112E-06 0.000000 0.368E-09 97.4911
49710 -14.382379 0.618E-08 0.000026 0.111E-06 0.000000 0.364E-09 98.5161
50446 -14.382379 0.613E-08 0.000026 0.110E-06 0.000000 0.361E-09 99.5254
51192 -14.382379 0.608E-08 0.000026 0.109E-06 0.000000 0.360E-09 100.5257
51915 -14.382379 0.604E-08 0.000026 0.109E-06 0.000000 0.357E-09 101.5259
52656 -14.382379 0.600E-08 0.000026 0.108E-06 0.000000 0.354E-09 102.5260
53385 -14.382379 0.597E-08 0.000026 0.108E-06 0.000000 0.352E-09 103.5268
54116 -14.382379 0.591E-08 0.000026 0.106E-06 0.000000 0.349E-09 104.5410
54870 -14.382379 0.587E-08 0.000026 0.106E-06 0.000000 0.347E-09 105.5443
55597 -14.382379 0.582E-08 0.000026 0.105E-06 0.000000 0.343E-09 106.5454
56337 -14.382379 0.575E-08 0.000026 0.103E-06 0.000000 0.340E-09 107.5454
57064 -14.382379 0.573E-08 0.000026 0.103E-06 0.000000 0.339E-09 108.5482
57813 -14.382379 0.567E-08 0.000026 0.102E-06 0.000000 0.336E-09 109.6027
58588 -14.382379 0.564E-08 0.000026 0.101E-06 0.000000 0.334E-09 110.6076
59335 -14.382379 0.560E-08 0.000026 0.100E-06 0.000000 0.331E-09 111.6096
60070 -14.382379 0.555E-08 0.000026 0.997E-07 0.000000 0.329E-09 112.6107
60803 -14.382379 0.550E-08 0.000026 0.988E-07 0.000000 0.326E-09 113.6124
60900 -14.382379 0.00 0.000025 0.00 0.000000 0.00 113.7551
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.097900 GB ] [ VIRT MEM : 6.889694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2937.683121 s ] [ CPU TIME: 80321.161927 s ] <<<<< ..
* Number of generators 50557
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.097900 GB ] [ VIRT MEM : 6.889694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2937.724587 s ] [ CPU TIME: 80322.248576 s ] <<<<< ..
* Number of selectors 50557
* pt2_n_tasks_max 6
* Number of tasks 50630
* Number of fragmented tasks 37
* Number of threads for PT2 28
* Memory (Gb) 1.032845971696079
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380265 0.956E-06 0.000062 0.116E-04 0.000000 0.933E-07 2.6975
19 -14.380264 0.322E-06 0.000055 0.575E-05 0.000000 0.190E-07 3.7004
30 -14.380264 0.241E-06 0.000057 0.425E-05 0.000000 0.147E-07 5.0354
92 -14.380264 0.275E-06 0.000059 0.541E-05 0.000000 0.160E-07 6.0601
192 -14.380265 0.166E-06 0.000062 0.296E-05 0.000000 0.111E-07 7.2048
274 -14.380265 0.130E-06 0.000062 0.226E-05 0.000000 0.880E-08 8.2196
338 -14.380265 0.114E-06 0.000061 0.194E-05 0.000000 0.773E-08 9.2642
467 -14.380264 0.941E-07 0.000060 0.159E-05 0.000000 0.632E-08 10.3158
575 -14.380264 0.831E-07 0.000060 0.137E-05 0.000000 0.583E-08 11.6726
804 -14.380264 0.706E-07 0.000059 0.114E-05 0.000000 0.502E-08 12.8105
1012 -14.380264 0.688E-07 0.000060 0.116E-05 0.000000 0.467E-08 13.8854
1306 -14.380264 0.621E-07 0.000060 0.107E-05 0.000000 0.415E-08 14.9074
1490 -14.380264 0.570E-07 0.000060 0.971E-06 0.000000 0.387E-08 15.9153
1811 -14.380264 0.497E-07 0.000059 0.834E-06 0.000000 0.343E-08 17.1423
2097 -14.380264 0.469E-07 0.000059 0.782E-06 0.000000 0.322E-08 18.1530
2467 -14.380264 0.429E-07 0.000059 0.714E-06 0.000000 0.297E-08 19.1990
2837 -14.380264 0.422E-07 0.000060 0.724E-06 0.000000 0.283E-08 20.2770
3235 -14.380264 0.391E-07 0.000060 0.670E-06 0.000000 0.263E-08 21.4073
3666 -14.380264 0.362E-07 0.000059 0.618E-06 0.000000 0.244E-08 22.5394
4165 -14.380264 0.332E-07 0.000059 0.560E-06 0.000000 0.227E-08 23.5744
4499 -14.380264 0.321E-07 0.000059 0.540E-06 0.000000 0.220E-08 24.5809
5042 -14.380264 0.298E-07 0.000059 0.498E-06 0.000000 0.206E-08 25.5892
5498 -14.380264 0.281E-07 0.000059 0.467E-06 0.000000 0.195E-08 26.5997
6008 -14.380264 0.270E-07 0.000059 0.448E-06 0.000000 0.188E-08 27.6007
6510 -14.380264 0.258E-07 0.000059 0.427E-06 0.000000 0.180E-08 28.7586
7101 -14.380264 0.250E-07 0.000059 0.416E-06 0.000000 0.173E-08 29.7703
7622 -14.380264 0.240E-07 0.000059 0.399E-06 0.000000 0.167E-08 30.8280
8163 -14.380264 0.234E-07 0.000059 0.388E-06 0.000000 0.162E-08 31.8456
8880 -14.380264 0.227E-07 0.000059 0.381E-06 0.000000 0.156E-08 33.0320
9528 -14.380264 0.218E-07 0.000059 0.363E-06 0.000000 0.151E-08 34.1198
10223 -14.380264 0.208E-07 0.000059 0.345E-06 0.000000 0.145E-08 35.1212
10849 -14.380264 0.201E-07 0.000059 0.333E-06 0.000000 0.140E-08 36.1425
11550 -14.380264 0.197E-07 0.000059 0.326E-06 0.000000 0.137E-08 37.1924
12227 -14.380264 0.192E-07 0.000059 0.317E-06 0.000000 0.133E-08 38.2001
12879 -14.380264 0.187E-07 0.000059 0.309E-06 0.000000 0.130E-08 39.2152
13599 -14.380264 0.182E-07 0.000059 0.301E-06 0.000000 0.127E-08 40.2338
14285 -14.380264 0.178E-07 0.000060 0.294E-06 0.000000 0.125E-08 41.2717
15020 -14.380264 0.173E-07 0.000059 0.285E-06 0.000000 0.121E-08 42.2986
15756 -14.380264 0.170E-07 0.000060 0.278E-06 0.000000 0.118E-08 43.3161
16478 -14.380264 0.165E-07 0.000059 0.269E-06 0.000000 0.115E-08 44.3196
17182 -14.380264 0.162E-07 0.000059 0.265E-06 0.000000 0.113E-08 45.3425
17864 -14.380264 0.160E-07 0.000060 0.262E-06 0.000000 0.112E-08 46.3654
18621 -14.380264 0.155E-07 0.000059 0.255E-06 0.000000 0.109E-08 47.3753
19367 -14.380264 0.153E-07 0.000060 0.250E-06 0.000000 0.107E-08 48.3803
20153 -14.380264 0.150E-07 0.000060 0.247E-06 0.000000 0.105E-08 49.3923
20887 -14.380264 0.148E-07 0.000060 0.244E-06 0.000000 0.103E-08 50.4149
21660 -14.380264 0.145E-07 0.000060 0.240E-06 0.000000 0.101E-08 51.4281
22462 -14.380264 0.142E-07 0.000060 0.235E-06 0.000000 0.994E-09 52.4303
23222 -14.380264 0.140E-07 0.000060 0.230E-06 0.000000 0.977E-09 53.4450
24016 -14.380264 0.138E-07 0.000060 0.227E-06 0.000000 0.963E-09 54.4538
24813 -14.380264 0.136E-07 0.000060 0.223E-06 0.000000 0.949E-09 55.4613
25572 -14.380264 0.134E-07 0.000060 0.219E-06 0.000000 0.936E-09 56.4717
26398 -14.380264 0.132E-07 0.000060 0.216E-06 0.000000 0.921E-09 57.4793
27196 -14.380264 0.130E-07 0.000060 0.213E-06 0.000000 0.908E-09 58.4980
28003 -14.380264 0.127E-07 0.000060 0.208E-06 0.000000 0.892E-09 59.5009
28786 -14.380264 0.126E-07 0.000060 0.206E-06 0.000000 0.882E-09 60.5010
29607 -14.380264 0.124E-07 0.000060 0.203E-06 0.000000 0.872E-09 61.5010
30406 -14.380264 0.123E-07 0.000059 0.200E-06 0.000000 0.864E-09 62.5082
31217 -14.380264 0.121E-07 0.000059 0.198E-06 0.000000 0.852E-09 63.5131
32032 -14.380264 0.120E-07 0.000059 0.195E-06 0.000000 0.840E-09 64.5133
32844 -14.380264 0.118E-07 0.000059 0.193E-06 0.000000 0.830E-09 65.5163
33688 -14.380264 0.116E-07 0.000059 0.190E-06 0.000000 0.818E-09 66.5588
34530 -14.380264 0.115E-07 0.000059 0.188E-06 0.000000 0.807E-09 67.5589
35336 -14.380264 0.114E-07 0.000060 0.186E-06 0.000000 0.800E-09 68.5589
36180 -14.380264 0.113E-07 0.000060 0.184E-06 0.000000 0.791E-09 69.5617
37004 -14.380264 0.112E-07 0.000060 0.182E-06 0.000000 0.782E-09 70.5628
37829 -14.380264 0.111E-07 0.000060 0.182E-06 0.000000 0.778E-09 71.5630
38656 -14.380264 0.110E-07 0.000060 0.180E-06 0.000000 0.767E-09 72.5683
39467 -14.380264 0.108E-07 0.000060 0.178E-06 0.000000 0.759E-09 73.5730
40283 -14.380264 0.108E-07 0.000060 0.178E-06 0.000000 0.754E-09 74.5731
41132 -14.380264 0.107E-07 0.000060 0.176E-06 0.000000 0.748E-09 75.5747
41959 -14.380264 0.106E-07 0.000060 0.174E-06 0.000000 0.742E-09 76.5792
42821 -14.380264 0.105E-07 0.000060 0.173E-06 0.000000 0.735E-09 77.5874
43680 -14.380264 0.104E-07 0.000060 0.170E-06 0.000000 0.726E-09 78.5876
44501 -14.380264 0.103E-07 0.000060 0.169E-06 0.000000 0.720E-09 79.5906
45358 -14.380264 0.102E-07 0.000060 0.168E-06 0.000000 0.713E-09 80.5906
46190 -14.380264 0.101E-07 0.000060 0.167E-06 0.000000 0.707E-09 81.5925
47057 -14.380264 0.100E-07 0.000060 0.165E-06 0.000000 0.700E-09 82.5925
47908 -14.380264 0.994E-08 0.000060 0.163E-06 0.000000 0.693E-09 83.5935
48751 -14.380264 0.990E-08 0.000060 0.163E-06 0.000000 0.689E-09 84.5936
49583 -14.380264 0.980E-08 0.000060 0.161E-06 0.000000 0.682E-09 85.5936
50347 -14.380264 0.00 0.000060 0.00 0.000000 0.00 86.4813
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.104256 GB ] [ VIRT MEM : 6.894341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3025.486850 s ] [ CPU TIME: 82729.884561 s ] <<<<< ..
* Number of generators 51175
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.104256 GB ] [ VIRT MEM : 6.894341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3025.528515 s ] [ CPU TIME: 82731.045154 s ] <<<<< ..
* Number of selectors 51175
* pt2_n_tasks_max 6
* Number of tasks 51248
* Number of fragmented tasks 37
* Number of threads for PT2 28
* Memory (Gb) 1.033447475172579
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380265 0.955E-06 0.000063 0.116E-04 0.000000 0.933E-07 2.6481
24 -14.380264 0.281E-06 0.000059 0.507E-05 0.000000 0.163E-07 4.2185
48 -14.380264 0.210E-06 0.000056 0.329E-05 0.000000 0.164E-07 5.7309
159 -14.380264 0.191E-06 0.000062 0.343E-05 0.000000 0.127E-07 6.7366
209 -14.380265 0.154E-06 0.000062 0.271E-05 0.000000 0.104E-07 7.9651
307 -14.380264 0.123E-06 0.000062 0.209E-05 0.000000 0.838E-08 9.0109
439 -14.380264 0.979E-07 0.000061 0.165E-05 0.000000 0.659E-08 10.2406
503 -14.380264 0.907E-07 0.000061 0.150E-05 0.000000 0.628E-08 11.2544
740 -14.380264 0.737E-07 0.000060 0.120E-05 0.000000 0.521E-08 12.3199
873 -14.380264 0.679E-07 0.000060 0.111E-05 0.000000 0.478E-08 13.3394
1129 -14.380264 0.668E-07 0.000061 0.115E-05 0.000000 0.443E-08 14.6197
1409 -14.380264 0.597E-07 0.000061 0.102E-05 0.000000 0.402E-08 15.8304
1697 -14.380264 0.523E-07 0.000060 0.883E-06 0.000000 0.358E-08 16.8463
1984 -14.380264 0.490E-07 0.000060 0.822E-06 0.000000 0.335E-08 17.8522
2237 -14.380264 0.459E-07 0.000060 0.772E-06 0.000000 0.314E-08 18.8690
2601 -14.380264 0.423E-07 0.000060 0.710E-06 0.000000 0.290E-08 19.9575
2977 -14.380264 0.404E-07 0.000060 0.692E-06 0.000000 0.273E-08 21.0478
3341 -14.380264 0.380E-07 0.000060 0.651E-06 0.000000 0.256E-08 22.1015
3772 -14.380264 0.355E-07 0.000060 0.604E-06 0.000000 0.241E-08 23.2091
4200 -14.380264 0.333E-07 0.000060 0.562E-06 0.000000 0.227E-08 24.2305
4587 -14.380264 0.318E-07 0.000060 0.537E-06 0.000000 0.218E-08 25.2469
5032 -14.380264 0.300E-07 0.000060 0.503E-06 0.000000 0.207E-08 26.2505
5373 -14.380264 0.287E-07 0.000060 0.478E-06 0.000000 0.198E-08 27.3053
5935 -14.380264 0.271E-07 0.000060 0.448E-06 0.000000 0.188E-08 28.3054
6351 -14.380264 0.262E-07 0.000060 0.433E-06 0.000000 0.183E-08 29.3311
6896 -14.380264 0.254E-07 0.000060 0.424E-06 0.000000 0.176E-08 30.3893
7420 -14.380264 0.244E-07 0.000060 0.405E-06 0.000000 0.170E-08 31.3893
8026 -14.380264 0.233E-07 0.000060 0.387E-06 0.000000 0.162E-08 32.3939
8529 -14.380264 0.228E-07 0.000060 0.381E-06 0.000000 0.158E-08 33.4334
9132 -14.380264 0.223E-07 0.000060 0.372E-06 0.000000 0.154E-08 34.4359
9679 -14.380264 0.215E-07 0.000060 0.358E-06 0.000000 0.149E-08 35.4627
10249 -14.380264 0.207E-07 0.000060 0.343E-06 0.000000 0.144E-08 36.4761
10878 -14.380264 0.200E-07 0.000060 0.332E-06 0.000000 0.140E-08 37.4934
11478 -14.380264 0.196E-07 0.000060 0.325E-06 0.000000 0.137E-08 38.5033
12047 -14.380264 0.194E-07 0.000060 0.321E-06 0.000000 0.135E-08 39.5033
12709 -14.380264 0.188E-07 0.000060 0.309E-06 0.000000 0.131E-08 40.5198
13372 -14.380264 0.184E-07 0.000060 0.303E-06 0.000000 0.129E-08 41.5259
14029 -14.380264 0.181E-07 0.000060 0.298E-06 0.000000 0.126E-08 42.5388
14663 -14.380264 0.176E-07 0.000060 0.289E-06 0.000000 0.123E-08 43.5429
15346 -14.380264 0.171E-07 0.000060 0.281E-06 0.000000 0.120E-08 44.5533
16028 -14.380264 0.166E-07 0.000060 0.272E-06 0.000000 0.117E-08 45.5593
16696 -14.380264 0.162E-07 0.000060 0.265E-06 0.000000 0.114E-08 46.5724
17349 -14.380264 0.160E-07 0.000060 0.261E-06 0.000000 0.112E-08 47.5725
17944 -14.380264 0.158E-07 0.000060 0.259E-06 0.000000 0.111E-08 48.6047
18705 -14.380264 0.154E-07 0.000060 0.253E-06 0.000000 0.108E-08 49.6107
19394 -14.380264 0.152E-07 0.000060 0.248E-06 0.000000 0.107E-08 50.6637
20131 -14.380264 0.149E-07 0.000060 0.245E-06 0.000000 0.105E-08 51.6649
20820 -14.380264 0.147E-07 0.000060 0.242E-06 0.000000 0.103E-08 52.6649
21562 -14.380264 0.145E-07 0.000060 0.238E-06 0.000000 0.101E-08 53.6815
22282 -14.380264 0.143E-07 0.000060 0.235E-06 0.000000 0.998E-09 54.6959
23014 -14.380264 0.140E-07 0.000060 0.230E-06 0.000000 0.980E-09 55.7027
23740 -14.380264 0.138E-07 0.000060 0.227E-06 0.000000 0.966E-09 56.7055
24479 -14.380264 0.136E-07 0.000060 0.223E-06 0.000000 0.950E-09 57.7384
25224 -14.380264 0.134E-07 0.000060 0.219E-06 0.000000 0.940E-09 58.7527
25986 -14.380264 0.132E-07 0.000060 0.216E-06 0.000000 0.925E-09 59.7832
26746 -14.380264 0.130E-07 0.000060 0.214E-06 0.000000 0.915E-09 60.7964
27495 -14.380264 0.128E-07 0.000060 0.210E-06 0.000000 0.901E-09 61.8003
28245 -14.380264 0.126E-07 0.000060 0.206E-06 0.000000 0.886E-09 62.8291
29005 -14.380264 0.125E-07 0.000060 0.204E-06 0.000000 0.877E-09 63.8502
29760 -14.380264 0.124E-07 0.000060 0.201E-06 0.000000 0.869E-09 64.8639
30525 -14.380264 0.122E-07 0.000060 0.198E-06 0.000000 0.860E-09 65.8740
31236 -14.380264 0.121E-07 0.000060 0.197E-06 0.000000 0.849E-09 66.8837
32030 -14.380264 0.119E-07 0.000060 0.194E-06 0.000000 0.838E-09 67.8839
32764 -14.380264 0.118E-07 0.000060 0.193E-06 0.000000 0.829E-09 68.8857
33552 -14.380264 0.116E-07 0.000060 0.189E-06 0.000000 0.818E-09 69.8857
34298 -14.380264 0.115E-07 0.000060 0.187E-06 0.000000 0.808E-09 70.9026
35051 -14.380264 0.114E-07 0.000060 0.186E-06 0.000000 0.801E-09 71.9241
35832 -14.380264 0.113E-07 0.000060 0.184E-06 0.000000 0.793E-09 72.9298
36595 -14.380264 0.112E-07 0.000060 0.183E-06 0.000000 0.786E-09 73.9348
37353 -14.380264 0.111E-07 0.000060 0.182E-06 0.000000 0.781E-09 74.9350
38116 -14.380264 0.110E-07 0.000060 0.181E-06 0.000000 0.773E-09 75.9404
38878 -14.380264 0.109E-07 0.000060 0.179E-06 0.000000 0.765E-09 76.9553
39655 -14.380264 0.108E-07 0.000060 0.176E-06 0.000000 0.756E-09 77.9604
40412 -14.380264 0.107E-07 0.000060 0.176E-06 0.000000 0.752E-09 78.9605
41179 -14.380264 0.107E-07 0.000060 0.175E-06 0.000000 0.748E-09 79.9809
41957 -14.380264 0.106E-07 0.000060 0.173E-06 0.000000 0.743E-09 80.9810
42744 -14.380264 0.105E-07 0.000060 0.172E-06 0.000000 0.736E-09 82.0023
43542 -14.380264 0.104E-07 0.000060 0.170E-06 0.000000 0.729E-09 83.0023
44315 -14.380264 0.103E-07 0.000060 0.169E-06 0.000000 0.722E-09 84.0033
45083 -14.380264 0.102E-07 0.000060 0.168E-06 0.000000 0.716E-09 85.0055
45869 -14.380264 0.102E-07 0.000060 0.167E-06 0.000000 0.711E-09 86.0072
46642 -14.380264 0.101E-07 0.000060 0.166E-06 0.000000 0.706E-09 87.0094
47429 -14.380264 0.100E-07 0.000060 0.164E-06 0.000000 0.699E-09 88.0110
48199 -14.380264 0.992E-08 0.000060 0.163E-06 0.000000 0.693E-09 89.0111
48970 -14.380264 0.986E-08 0.000060 0.162E-06 0.000000 0.688E-09 90.0113
49760 -14.380264 0.977E-08 0.000060 0.160E-06 0.000000 0.682E-09 91.0319
50553 -14.380264 0.967E-08 0.000060 0.159E-06 0.000000 0.676E-09 92.0438
50964 -14.380264 0.00 0.000060 0.00 0.000000 0.00 92.5648
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.095287 GB ] [ VIRT MEM : 6.884808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3119.431339 s ] [ CPU TIME: 85310.440103 s ] <<<<< ..
* Number of generators 43643
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.095287 GB ] [ VIRT MEM : 6.884808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3119.469474 s ] [ CPU TIME: 85311.501965 s ] <<<<< ..
* Number of selectors 43643
* pt2_n_tasks_max 5
* Number of tasks 43712
* Number of fragmented tasks 48
* Number of threads for PT2 28
* Memory (Gb) 1.025830688364804
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380264 0.104E-05 0.000051 0.173E-04 0.000000 0.594E-07 2.4010
29 -14.380265 0.119E-05 0.000077 0.232E-04 0.000000 0.623E-07 3.4247
39 -14.380265 0.895E-06 0.000075 0.173E-04 0.000000 0.471E-07 4.8116
125 -14.380265 0.400E-06 0.000071 0.769E-05 0.000000 0.212E-07 5.8906
243 -14.380265 0.257E-06 0.000071 0.491E-05 0.000000 0.139E-07 7.0488
300 -14.380265 0.213E-06 0.000069 0.404E-05 0.000000 0.117E-07 8.2501
470 -14.380265 0.145E-06 0.000068 0.268E-05 0.000000 0.819E-08 9.2706
690 -14.380265 0.121E-06 0.000068 0.219E-05 0.000000 0.703E-08 10.3379
856 -14.380265 0.101E-06 0.000067 0.182E-05 0.000000 0.600E-08 11.3762
1116 -14.380265 0.822E-07 0.000066 0.145E-05 0.000000 0.497E-08 12.8340
1567 -14.380265 0.702E-07 0.000066 0.125E-05 0.000000 0.421E-08 13.8896
1920 -14.380264 0.621E-07 0.000066 0.110E-05 0.000000 0.373E-08 14.9862
2242 -14.380264 0.548E-07 0.000065 0.965E-06 0.000000 0.332E-08 16.0583
2732 -14.380265 0.549E-07 0.000066 0.984E-06 0.000000 0.327E-08 17.0810
3136 -14.380265 0.517E-07 0.000067 0.928E-06 0.000000 0.306E-08 18.1078
3620 -14.380264 0.475E-07 0.000066 0.855E-06 0.000000 0.280E-08 19.1439
4064 -14.380265 0.450E-07 0.000066 0.812E-06 0.000000 0.265E-08 20.1521
4438 -14.380265 0.446E-07 0.000067 0.811E-06 0.000000 0.261E-08 21.1605
4985 -14.380265 0.435E-07 0.000068 0.794E-06 0.000000 0.252E-08 22.2120
5638 -14.380265 0.404E-07 0.000067 0.734E-06 0.000000 0.236E-08 23.3629
6301 -14.380265 0.371E-07 0.000067 0.672E-06 0.000000 0.218E-08 24.3896
6972 -14.380265 0.344E-07 0.000067 0.622E-06 0.000000 0.203E-08 25.3961
7593 -14.380264 0.321E-07 0.000066 0.579E-06 0.000000 0.190E-08 26.5425
8300 -14.380265 0.312E-07 0.000066 0.563E-06 0.000000 0.184E-08 27.5544
8944 -14.380265 0.308E-07 0.000067 0.558E-06 0.000000 0.181E-08 28.5583
9545 -14.380265 0.293E-07 0.000066 0.529E-06 0.000000 0.172E-08 29.5886
10334 -14.380264 0.276E-07 0.000066 0.498E-06 0.000000 0.163E-08 30.5979
11041 -14.380264 0.263E-07 0.000066 0.472E-06 0.000000 0.157E-08 31.7426
11871 -14.380264 0.254E-07 0.000066 0.455E-06 0.000000 0.151E-08 32.7690
12591 -14.380264 0.245E-07 0.000066 0.438E-06 0.000000 0.146E-08 33.7893
13376 -14.380265 0.245E-07 0.000066 0.441E-06 0.000000 0.145E-08 34.8848
14197 -14.380265 0.237E-07 0.000066 0.427E-06 0.000000 0.140E-08 35.9381
14966 -14.380265 0.230E-07 0.000066 0.415E-06 0.000000 0.136E-08 36.9609
15880 -14.380264 0.220E-07 0.000066 0.395E-06 0.000000 0.131E-08 37.9621
16630 -14.380264 0.217E-07 0.000066 0.392E-06 0.000000 0.129E-08 38.9688
17505 -14.380264 0.212E-07 0.000066 0.381E-06 0.000000 0.125E-08 39.9708
18321 -14.380264 0.206E-07 0.000066 0.371E-06 0.000000 0.122E-08 40.9953
19140 -14.380265 0.203E-07 0.000066 0.364E-06 0.000000 0.120E-08 42.0030
19979 -14.380265 0.197E-07 0.000066 0.354E-06 0.000000 0.117E-08 43.0047
20836 -14.380265 0.193E-07 0.000066 0.347E-06 0.000000 0.115E-08 44.0059
21624 -14.380265 0.190E-07 0.000066 0.342E-06 0.000000 0.113E-08 45.0061
22446 -14.380265 0.187E-07 0.000066 0.337E-06 0.000000 0.111E-08 46.0251
23318 -14.380265 0.184E-07 0.000066 0.330E-06 0.000000 0.109E-08 47.0381
24180 -14.380265 0.181E-07 0.000066 0.325E-06 0.000000 0.107E-08 48.0495
25040 -14.380265 0.177E-07 0.000066 0.319E-06 0.000000 0.105E-08 49.0671
25926 -14.380265 0.173E-07 0.000066 0.311E-06 0.000000 0.103E-08 50.0854
26773 -14.380265 0.169E-07 0.000066 0.304E-06 0.000000 0.101E-08 51.0901
27639 -14.380264 0.166E-07 0.000066 0.298E-06 0.000000 0.989E-09 52.0950
28516 -14.380265 0.164E-07 0.000066 0.293E-06 0.000000 0.975E-09 53.0987
29397 -14.380264 0.161E-07 0.000066 0.288E-06 0.000000 0.958E-09 54.1011
30284 -14.380264 0.159E-07 0.000066 0.285E-06 0.000000 0.946E-09 55.1308
31188 -14.380264 0.156E-07 0.000066 0.280E-06 0.000000 0.931E-09 56.1317
32042 -14.380264 0.155E-07 0.000066 0.278E-06 0.000000 0.923E-09 57.1325
32940 -14.380264 0.152E-07 0.000066 0.272E-06 0.000000 0.906E-09 58.1490
33827 -14.380264 0.150E-07 0.000066 0.269E-06 0.000000 0.897E-09 59.1522
34712 -14.380264 0.147E-07 0.000066 0.263E-06 0.000000 0.881E-09 60.1584
35622 -14.380264 0.145E-07 0.000066 0.258E-06 0.000000 0.867E-09 61.1585
36507 -14.380264 0.144E-07 0.000066 0.257E-06 0.000000 0.859E-09 62.1587
37409 -14.380264 0.142E-07 0.000066 0.253E-06 0.000000 0.847E-09 63.1658
38314 -14.380264 0.140E-07 0.000066 0.249E-06 0.000000 0.835E-09 64.1658
39219 -14.380264 0.138E-07 0.000066 0.247E-06 0.000000 0.827E-09 65.1661
40121 -14.380264 0.137E-07 0.000066 0.246E-06 0.000000 0.821E-09 66.1662
41004 -14.380264 0.136E-07 0.000066 0.243E-06 0.000000 0.812E-09 67.1662
41928 -14.380264 0.134E-07 0.000066 0.240E-06 0.000000 0.802E-09 68.1709
42858 -14.380264 0.133E-07 0.000066 0.238E-06 0.000000 0.794E-09 69.1843
43383 -14.380264 0.00 0.000066 0.00 0.000000 0.00 69.7499
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.472286255561676E-007 -1.656334759473781E-009 3.058714935532027E-010
2.634674600386221E-011 3.178126227011113E-008 -1.271311553511324E-009
-2.353732733314208E-008 -3.082962170561603E-010 1.168491069822774E-009
-1.511990395809442E-010
-1.656334759473781E-009 2.455633747626212E-007 -4.665527233729304E-010
1.056099297815573E-010 2.301278345497637E-008 1.962450434137960E-009
3.137373771111171E-008 4.087040567420472E-012 3.860989625880275E-011
4.863950558856074E-011
3.058714935532027E-010 -4.665527233729304E-010 2.584336522108732E-007
2.695372469133164E-012 5.462312204521065E-011 -4.536003376921042E-008
1.939417867413083E-009 -2.379358699508659E-011 2.766056332085284E-011
-4.342011244343799E-013
2.634674600386221E-011 1.056099297815573E-010 2.695372469133164E-012
1.845110360096417E-007 5.000739625106264E-011 -6.669396933914648E-011
1.281282316899382E-011 6.118159831622174E-010 4.420028095506371E-012
-5.658981112115532E-010
3.178126227011113E-008 2.301278345497637E-008 5.462312204521065E-011
5.000739625106264E-011 1.233705738449561E-007 1.200068721712535E-011
-7.195888662478870E-010 -1.639517749904425E-011 -2.198254662409395E-011
7.080255525962232E-012
-1.271311553511324E-009 1.962450434137960E-009 -4.536003376921042E-008
-6.669396933914648E-011 1.200068721712535E-011 1.227536987417335E-007
-8.714772766403313E-012 -5.741177758482309E-011 -2.754939301846873E-011
-4.717634344339440E-012
-2.353732733314208E-008 3.137373771111171E-008 1.939417867413083E-009
1.281282316899382E-011 -7.195888662478870E-010 -8.714772766403313E-012
1.231540593581588E-007 -6.044327038262945E-012 -4.982171302454070E-011
-1.972125673166229E-010
-3.082962170561603E-010 4.087040567420472E-012 -2.379358699508659E-011
6.118159831622174E-010 -1.639517749904425E-011 -5.741177758482309E-011
-6.044327038262945E-012 3.065739585995607E-007 4.434982466759031E-010
-1.298245222965909E-009
1.168491069822774E-009 3.860989625880275E-011 2.766056332085284E-011
4.420028095506371E-012 -2.198254662409395E-011 -2.754939301846873E-011
-4.982171302454070E-011 4.434982466759031E-010 3.113264826037651E-007
-1.870388128825948E-011
-1.511990395809442E-010 4.863950558856074E-011 -4.342011244343799E-013
-5.658981112115532E-010 7.080255525962232E-012 -4.717634344339440E-012
-1.972125673166229E-010 -1.298245222965909E-009 -1.870388128825948E-011
3.389764380532680E-007
-------
.. >>>>> [ RES MEM : 3.877800 GB ] [ VIRT MEM : 6.434669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3190.636144 s ] [ CPU TIME: 87262.034646 s ] <<<<< ..
* Number of generators 215174
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.174837 1.176520 1.007601 1.014047
1.001053 1.000000 1.001053 1.004387 1.004388
1.002284
.. >>>>> [ RES MEM : 3.877800 GB ] [ VIRT MEM : 6.434669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3190.651503 s ] [ CPU TIME: 87262.464487 s ] <<<<< ..
* Number of selectors 215174
* pt2_n_tasks_max 12
Using 1/c_max^2 weight in selection
# Total weight 1.174837 1.176520 1.007601 1.014047
1.001053 1.000000 1.001053 1.004387 1.004388
1.002284
* Correlation ratio 0.9999120643613822
Summary at N_det = 247989
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.55180325 -14.55180324 -14.55180315 -14.41462961 -14.38237762 -14.38237746 -14.38237732 -14.38026037 -14.38026025 -14.38025997
# Excit. (au) 0.00000000 0.00000001 0.00000010 0.13717363 0.16942563 0.16942579 0.16942593 0.17154288 0.17154300 0.17154328
# Excit. (eV) 0.00000000 0.00000034 0.00000261 3.73268618 4.61030797 4.61031225 4.61031606 4.66792139 4.66792451 4.66793230
# PT2 -0.00000336 0.00000001 -0.00000334 0.00000001 -0.00000342 0.00000000 -0.00000252 0.00000000 -0.00000170 0.00000000 -0.00000169 0.00000000 -0.00000169 0.00000000 -0.00000408 0.00000000 -0.00000414 0.00000000 -0.00000451 0.00000000
# rPT2 -0.00000336 0.00000001 -0.00000334 0.00000001 -0.00000342 0.00000000 -0.00000252 0.00000000 -0.00000170 0.00000000 -0.00000169 0.00000000 -0.00000169 0.00000000 -0.00000408 0.00000000 -0.00000414 0.00000000 -0.00000451 0.00000000
#
# E+PT2 -14.55180661 0.00000001 -14.55180657 0.00000001 -14.55180658 0.00000000 -14.41463214 0.00000000 -14.38237932 0.00000000 -14.38237916 0.00000000 -14.38237901 0.00000000 -14.38026445 0.00000000 -14.38026439 0.00000000 -14.38026448 0.00000000
# E+rPT2 -14.55180661 0.00000001 -14.55180657 0.00000001 -14.55180658 0.00000000 -14.41463214 0.00000000 -14.38237932 0.00000000 -14.38237916 0.00000000 -14.38237901 0.00000000 -14.38026445 0.00000000 -14.38026439 0.00000000 -14.38026448 0.00000000
# Excit. (au) 0.00000000 0.00000001 0.00000004 0.00000001 0.00000004 0.00000001 0.13717448 0.00000001 0.16942729 0.00000001 0.16942746 0.00000001 0.16942760 0.00000001 0.17154216 0.00000001 0.17154222 0.00000001 0.17154213 0.00000001
# Excit. (eV) 0.00000000 0.00000026 0.00000106 0.00000026 0.00000101 0.00000018 3.73270908 0.00000018 4.61035331 0.00000018 4.61035771 0.00000018 4.61036161 0.00000018 4.66790179 0.00000018 4.66790343 0.00000018 4.66790105 0.00000018
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 247989
N_states = 10
N_sop = 75447
* State 1
< S^2 > = 1.99999949664027
E = -14.5518032488123
Variance = 5.038760534554126E-005 +/- 1.165835374242447E-007
PT norm = 4.972209021714268E-004 +/- 4.211982648869047E-007
PT2 = -3.364052885077555E-006 +/- 6.719468410242423E-009
rPT2 = -3.364052053387589E-006 +/- 6.719466748997894E-009
E+PT2 = -14.5518066128652 +/- 6.719468410242423E-009
E+rPT2 = -14.5518066128644 +/- 6.719466748997894E-009
* State 2
< S^2 > = 2.00000038314337
E = -14.5518032363416
Variance = 4.996995458158217E-005 +/- 1.159199096876340E-007
PT norm = 4.955435144996060E-004 +/- 4.165839786232240E-007
PT2 = -3.337446464110966E-006 +/- 6.657200739309954E-009
rPT2 = -3.337445644556551E-006 +/- 6.657199104545675E-009
E+PT2 = -14.5518065737881 +/- 6.657200739309954E-009
E+rPT2 = -14.5518065737873 +/- 6.657199104545675E-009
* State 3
< S^2 > = 2.00000006351946
E = -14.5518031527780
Variance = 5.008800568284251E-005 +/- 0.000000000000000E+000
PT norm = 5.083637007211207E-004 +/- 0.000000000000000E+000
PT2 = -3.422919009954395E-006 +/- 0.000000000000000E+000
rPT2 = -3.422918125357162E-006 +/- 0.000000000000000E+000
E+PT2 = -14.5518065756970 +/- 0.000000000000000E+000
E+rPT2 = -14.5518065756961 +/- 0.000000000000000E+000
* State 4
< S^2 > = 2.00000085173100
E = -14.4146296143587
Variance = 3.770389164634758E-005 +/- 0.000000000000000E+000
PT norm = 4.295474781786545E-004 +/- 0.000000000000000E+000
PT2 = -2.522321909115277E-006 +/- 0.000000000000000E+000
rPT2 = -2.522321443719134E-006 +/- 0.000000000000000E+000
E+PT2 = -14.4146321366807 +/- 0.000000000000000E+000
E+rPT2 = -14.4146321366802 +/- 0.000000000000000E+000
* State 5
< S^2 > = 1.99999897326476
E = -14.3823776206634
Variance = 2.562101396182280E-005 +/- 0.000000000000000E+000
PT norm = 3.512414751206868E-004 +/- 0.000000000000000E+000
PT2 = -1.697773216791099E-006 +/- 0.000000000000000E+000
rPT2 = -1.697773007335869E-006 +/- 0.000000000000000E+000
E+PT2 = -14.3823793184366 +/- 0.000000000000000E+000
E+rPT2 = -14.3823793184364 +/- 0.000000000000000E+000
* State 6
< S^2 > = 2.00000056870930
E = -14.3823774631895
Variance = 2.553947735052000E-005 +/- 0.000000000000000E+000
PT norm = 3.503622393205831E-004 +/- 0.000000000000000E+000
PT2 = -1.693489336901388E-006 +/- 0.000000000000000E+000
rPT2 = -1.693489129019334E-006 +/- 0.000000000000000E+000
E+PT2 = -14.3823791566788 +/- 0.000000000000000E+000
E+rPT2 = -14.3823791566786 +/- 0.000000000000000E+000
* State 7
< S^2 > = 2.00000057034319
E = -14.3823773231455
Variance = 2.548619339203733E-005 +/- 0.000000000000000E+000
PT norm = 3.509331266183898E-004 +/- 0.000000000000000E+000
PT2 = -1.690234006729296E-006 +/- 0.000000000000000E+000
rPT2 = -1.690233798570143E-006 +/- 0.000000000000000E+000
E+PT2 = -14.3823790133795 +/- 0.000000000000000E+000
E+rPT2 = -14.3823790133793 +/- 0.000000000000000E+000
* State 8
< S^2 > = 1.99999972922099
E = -14.3802603673454
Variance = 5.969375447812427E-005 +/- 0.000000000000000E+000
PT norm = 5.536912123192499E-004 +/- 0.000000000000000E+000
PT2 = -4.084421316663533E-006 +/- 0.000000000000000E+000
rPT2 = -4.084420064486705E-006 +/- 0.000000000000000E+000
E+PT2 = -14.3802644517668 +/- 0.000000000000000E+000
E+rPT2 = -14.3802644517655 +/- 0.000000000000000E+000
* State 9
< S^2 > = 2.00000025448781
E = -14.3802602527907
Variance = 6.030072105346800E-005 +/- 0.000000000000000E+000
PT norm = 5.579663812486959E-004 +/- 0.000000000000000E+000
PT2 = -4.138740191561574E-006 +/- 0.000000000000000E+000
rPT2 = -4.138738903062549E-006 +/- 0.000000000000000E+000
E+PT2 = -14.3802643915309 +/- 0.000000000000000E+000
E+rPT2 = -14.3802643915296 +/- 0.000000000000000E+000
* State 10
< S^2 > = 1.99999991606384
E = -14.3802599664384
Variance = 6.579428531393090E-005 +/- 0.000000000000000E+000
PT norm = 5.822168307883825E-004 +/- 0.000000000000000E+000
PT2 = -4.512431223707702E-006 +/- 0.000000000000000E+000
rPT2 = -4.512429694100358E-006 +/- 0.000000000000000E+000
E+PT2 = -14.3802644788697 +/- 0.000000000000000E+000
E+rPT2 = -14.3802644788681 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.247071956811396E-008 3.393456965704703E-007
Delta E = 9.603436446070646E-008 2.613229182536216E-006
Delta E = 0.137173634453596 3.73268617584660
Delta E = 0.169425628148973 4.61030796876447
Delta E = 0.169425785622881 4.61031225384943
Delta E = 0.169425925666863 4.61031606464176
Delta E = 0.171542881466909 4.66792138858894
Delta E = 0.171542996021662 4.66792450578377
Delta E = 0.171543282373902 4.66793229782814
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 3.907714060355487E-008 1.063343572571493E-006
Delta E = 3.716823965271843E-008 1.011399711649313E-006
Delta E = 0.137174476184572 3.73270908052205
Delta E = 0.169427294428642 4.61035331056144
Delta E = 0.169427456186429 4.61035771221676
Delta E = 0.169427599485741 4.61036161159117
Delta E = 0.171542161098477 4.66790178635782
Delta E = 0.171542221334356 4.66790342546020
Delta E = 0.171542133995563 4.66790104884968
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 3.907712882296939E-008 1.063343252005309E-006
Delta E = 3.716829291495017E-008 1.011401160989027E-006
Delta E = 0.137174476184206 3.73270908051209
Delta E = 0.169427294428020 4.61035331054452
Delta E = 0.169427456185806 4.61035771219979
Delta E = 0.169427599485118 4.61036161157421
Delta E = 0.171542161098898 4.66790178636927
Delta E = 0.171542221334813 4.66790342547264
Delta E = 0.171542133996262 4.66790104886868
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757946860598
Vee = 4.31355777374823
Vecp = 0.000000000000000E+000
T = 14.5104336634993
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757866500547
Vee = 4.31355418829303
Vecp = 0.000000000000000E+000
T = 14.5104292254201
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757811917999
Vee = 4.31355199064514
Vecp = 0.000000000000000E+000
T = 14.5104260483767
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -32.5303377641271
Vee = 3.74036558154202
Vecp = 0.000000000000000E+000
T = 14.3753425682263
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.3732439502551
Vee = 3.65166965737039
Vecp = 0.000000000000000E+000
T = 14.3391966722213
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.3732581917893
Vee = 3.65167801345845
Vecp = 0.000000000000000E+000
T = 14.3392027151414
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.3732415294992
Vee = 3.65166819603122
Vecp = 0.000000000000000E+000
T = 14.3391960103225
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.9380529767779
Vee = 4.21907752691690
Vecp = 0.000000000000000E+000
T = 14.3387150825156
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.9380521067497
Vee = 4.21907519651445
Vecp = 0.000000000000000E+000
T = 14.3387166574446
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.9380501598488
Vee = 4.21907421249207
Vecp = 0.000000000000000E+000
T = 14.3387159809183
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0000 -14.55180630
-0.0001 -14.55180648
-0.0003 -14.55180682
-0.0000 -14.55078679
-0.0000 -14.54965295
-0.0455 -14.55022004
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.55180627 0.00000003 0.00000088
-0.0001 -14.55180636 0.00000012 0.00000321
-0.0003 -14.55180695 -0.00000013 -0.00000342
-0.0040 -14.55181235 -0.00102557 -0.02790713
-0.0066 -14.55180967 -0.00215672 -0.05868731
-0.0482 -14.55156568 -0.00134563 -0.03661656
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.55180626 0.00000004 0.00000110
-0.0001 -14.55180636 0.00000011 0.00000311
-0.0003 -14.55180698 -0.00000015 -0.00000418
-0.0035 -14.55183025 -0.00104347 -0.02839417
-0.0066 -14.55175804 -0.00210508 -0.05728220
-0.0482 -14.55147944 -0.00125940 -0.03427003
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.41463192 0.13717438 3.73270646
-0.0001 -14.41463216 0.13717431 3.73270464
-0.0003 -14.41463273 0.13717409 3.73269870
-0.0019 -14.41465527 0.13613152 3.70432869
-0.0051 -14.41459978 0.13505317 3.67498542
-0.0424 -14.41435172 0.13586832 3.69716673
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38237917 0.16942713 4.61034893
-0.0000 -14.38237932 0.16942716 4.61034971
-0.0002 -14.38237962 0.16942720 4.61035080
-0.0012 -14.38238924 0.16839754 4.58233235
-0.0042 -14.38235681 0.16729614 4.55236162
-0.0413 -14.38220220 0.16801784 4.57200014
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38237903 0.16942727 4.61035262
-0.0000 -14.38237905 0.16942743 4.61035695
-0.0002 -14.38237969 0.16942713 4.61034880
-0.0013 -14.38239228 0.16839451 4.58224978
-0.0044 -14.38234785 0.16730511 4.55260565
-0.0418 -14.38217648 0.16804357 4.57270013
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38237885 0.16942745 4.61035759
-0.0000 -14.38237904 0.16942744 4.61035728
-0.0002 -14.38237939 0.16942743 4.61035700
-0.0013 -14.38239444 0.16839234 4.58219084
-0.0043 -14.38234939 0.16730357 4.55256373
-0.0418 -14.38216843 0.16805161 4.57291900
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38026408 0.17154222 4.66790326
-0.0001 -14.38026428 0.17154219 4.66790271
-0.0029 -14.38026607 0.17154075 4.66786351
-0.0034 -14.38026551 0.17052127 4.64012194
-0.0062 -14.38025019 0.16940276 4.60968579
-0.0515 -14.38003981 0.17018023 4.63084176
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38026399 0.17154231 4.66790581
-0.0001 -14.38026428 0.17154220 4.66790285
-0.0029 -14.38026597 0.17154085 4.66786604
-0.0034 -14.38026545 0.17052134 4.64012382
-0.0062 -14.38025059 0.16940236 4.60967494
-0.0515 -14.38004170 0.17017835 4.63079049
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0003 -14.38026389 0.17154241 4.66790865
-0.0409 -14.38026084 0.17154563 4.66799630
-0.0004 -14.36607613 0.18573069 5.05399142
-0.0023 -14.35880761 0.19197917 5.22402136
-0.0059 -14.35424532 0.19540763 5.31731460
-0.0414 -14.35513814 0.19508190 5.30845106
=========== =================== =================== ===================
* Number of unique alpha determinants 57459
* Number of unique beta determinants 103
.. >>>>> [ RES MEM : 4.196987 GB ] [ VIRT MEM : 6.777344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3470.254528 s ] [ CPU TIME: 94795.357853 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 40
* Number of determinants 573277
* Number of threads for diagonalization 28
* Memory(Gb) 8.109829202294350
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
0 -14.5342191504 2.001003 0.863E-01 -14.5338740142 2.000528 0.633E-01 -14.4096111438 2.000247 0.586E-02 -14.3773979146 2.000201 0.875E-02 -14.3762102128 2.000272 0.669E-01 -14.3753397151 2.000267 0.136E+00 -14.3665792409 2.000498 0.127E-01 -14.2159575697 2.000021 0.808E+00 -14.2156135568 2.000024 0.228E+01 -14.1916018680 2.000053 0.392E+00
1 -14.5500331090 2.000023 0.532E-02 -14.5484401456 2.000112 0.676E-02 -14.5211516738 2.000661 0.297E+01 -14.4140660187 2.000019 0.374E-03 -14.3819116411 2.000012 0.394E-02 -14.3810237895 2.000034 0.443E-01 -14.3796261477 2.000067 0.296E+00 -14.3788027035 2.000036 0.115E-02 -14.2558585691 2.000004 0.161E+00 -14.2373986174 2.000008 0.272E+00
2 -14.5515189694 2.000004 0.734E-04 -14.5512120931 2.000014 0.102E-03 -14.5473065521 2.000226 0.634E-02 -14.4145221996 2.000004 0.671E-04 -14.3823155268 2.000001 0.210E-03 -14.3820886290 2.000007 0.754E-02 -14.3819648436 2.000010 0.545E-02 -14.3799953682 2.000007 0.151E-03 -14.3670236504 2.000331 0.600E-02 -14.3407863182 2.000035 0.266E-01
3 -14.5517476375 2.000000 0.999E-05 -14.5516237253 2.000001 0.340E-04 -14.5511978686 2.000022 0.115E-03 -14.4146113243 2.000000 0.662E-05 -14.3823674386 2.000000 0.659E-05 -14.3822847147 2.000001 0.391E-03 -14.3822489535 2.000001 0.255E-03 -14.3802140037 2.000001 0.275E-04 -14.3786103038 2.000022 0.642E-03 -14.3764004257 2.000002 0.844E-02
4 -14.5517876373 2.000000 0.275E-05 -14.5517223118 2.000001 0.127E-04 -14.5516394110 2.000002 0.260E-04 -14.4146259739 2.000000 0.155E-05 -14.3823757153 2.000000 0.700E-06 -14.3823373259 2.000000 0.178E-04 -14.3823239338 2.000000 0.129E-04 -14.3802473484 2.000000 0.618E-05 -14.3799298826 2.000003 0.107E-03 -14.3796594707 2.000000 0.627E-03
5 -14.5517983874 2.000000 0.117E-05 -14.5517679683 2.000000 0.399E-05 -14.5517322583 2.000000 0.851E-05 -14.4146298037 2.000000 0.438E-06 -14.3823776436 2.000000 0.218E-06 -14.3823604467 2.000000 0.380E-05 -14.3823556706 2.000000 0.287E-05 -14.3802572509 2.000000 0.131E-05 -14.3801731692 2.000000 0.182E-04 -14.3801538936 2.000000 0.715E-04
6 -14.5518028522 2.000000 0.405E-06 -14.5517886801 2.000000 0.121E-05 -14.5517714742 2.000000 0.321E-05 -14.4146309825 2.000000 0.146E-06 -14.3823783071 2.000000 0.817E-07 -14.3823704609 2.000000 0.717E-06 -14.3823676171 2.000000 0.112E-05 -14.3802607973 2.000000 0.385E-06 -14.3802372055 2.000000 0.688E-05 -14.3802275879 2.000000 0.855E-05
7 -14.5518044948 2.000000 0.172E-06 -14.5517968585 2.000000 0.689E-06 -14.5517885030 2.000000 0.150E-05 -14.4146314142 2.000000 0.431E-07 -14.3823785760 2.000000 0.408E-07 -14.3823742404 2.000000 0.349E-06 -14.3823725107 2.000000 0.536E-06 -14.3802622195 2.000000 0.173E-06 -14.3802543635 2.000000 0.240E-05 -14.3802501998 2.000000 0.234E-05
8 -14.5518051657 2.000000 0.685E-07 -14.5518008759 2.000000 0.449E-06 -14.5517972700 2.000000 0.860E-06 -14.4146315645 2.000000 0.120E-07 -14.3823786922 2.000000 0.138E-07 -14.3823759410 2.000000 0.292E-06 -14.3823753623 2.000000 0.359E-06 -14.3802629039 2.000000 0.653E-07 -14.3802603276 2.000000 0.571E-06 -14.3802592676 2.000000 0.701E-06
9 -14.5518055366 2.000000 0.311E-07 -14.5518036306 2.000000 0.243E-06 -14.5518020758 2.000000 0.456E-06 -14.4146316092 2.000000 0.394E-08 -14.3823787446 2.000000 0.574E-08 -14.3823772640 2.000000 0.231E-06 -14.3823771532 2.000000 0.153E-06 -14.3802632091 2.000000 0.370E-07 -14.3802623155 2.000000 0.234E-06 -14.3802619193 2.000000 0.234E-06
10 -14.5518056893 2.000000 0.146E-07 -14.5518049075 2.000000 0.120E-06 -14.5518045010 2.000000 0.185E-06 -14.4146316236 2.000000 0.126E-08 -14.3823787707 2.000000 0.362E-08 -14.3823782987 2.000000 0.119E-06 -14.3823778491 2.000000 0.857E-07 -14.3802633576 2.000000 0.201E-07 -14.3802630444 2.000000 0.784E-07 -14.3802628380 2.000000 0.933E-07
11 -14.5518057513 2.000000 0.365E-08 -14.5518055261 2.000000 0.554E-07 -14.5518054060 2.000000 0.563E-07 -14.4146316279 2.000000 0.443E-09 -14.3823787845 2.000000 0.196E-08 -14.3823787642 2.000000 0.374E-07 -14.3823782487 2.000000 0.453E-07 -14.3802634423 2.000000 0.905E-08 -14.3802633565 2.000000 0.223E-07 -14.3802632014 2.000000 0.401E-07
12 -14.5518057734 2.000000 0.145E-07 -14.5518057717 2.000000 0.221E-08 -14.5518056764 2.000000 0.162E-07 -14.4146316296 2.000000 0.136E-09 -14.3823789184 2.000000 0.747E-08 -14.3823787928 2.000000 0.869E-09 -14.3823784811 2.000000 0.239E-07 -14.3802634762 2.000000 0.361E-08 -14.3802634498 2.000000 0.951E-08 -14.3802633624 2.000000 0.143E-07
13 -14.5518058448 2.000000 0.386E-08 -14.5518057790 2.000000 0.375E-09 -14.5518057628 2.000000 0.425E-08 -14.4146316303 2.000000 0.474E-10 -14.3823789503 2.000000 0.175E-08 -14.3823787968 2.000000 0.326E-09 -14.3823785899 2.000000 0.727E-08 -14.3802634909 2.000000 0.220E-08 -14.3802634872 2.000000 0.253E-08 -14.3802634226 2.000000 0.470E-08
14 -14.5518058629 2.000000 0.955E-09 -14.5518057862 2.000000 0.152E-08 -14.5518057812 2.000000 0.127E-09 -14.4146316305 2.000000 0.149E-10 -14.3823789572 2.000000 0.357E-09 -14.3823787981 2.000000 0.111E-09 -14.3823786253 2.000000 0.295E-08 -14.3802635061 2.000000 0.139E-08 -14.3802634934 2.000000 0.346E-09 -14.3802634422 2.000000 0.197E-08
1 -14.5518058662 2.000000 0.372E-09 -14.5518057818 1.999999 0.584E-10 -14.5518057926 2.000000 0.772E-09 -14.4146316306 1.999999 0.763E-11 -14.3823789584 2.000000 0.168E-09 -14.3823787985 2.000000 0.772E-10 -14.3823786357 2.000001 0.167E-08 -14.3802634943 1.999999 0.157E-09 -14.3802635096 2.000000 0.878E-09 -14.3802634486 2.000001 0.831E-09
2 -14.5518058679 2.000000 0.128E-09 -14.5518057821 1.999999 0.234E-10 -14.5518057970 2.000000 0.323E-09 -14.4146316306 1.999999 0.761E-11 -14.3823789591 2.000000 0.687E-09 -14.3823787987 2.000000 0.940E-10 -14.3823786440 2.000001 0.263E-08 -14.3802634949 1.999999 0.956E-10 -14.3802635124 2.000000 0.170E-08 -14.3802634521 2.000001 0.714E-09
3 -14.5518058686 2.000000 0.658E-10 -14.5518057823 1.999999 0.134E-10 -14.5518057992 2.000000 0.167E-09 -14.4146316306 1.999999 0.432E-10 -14.3823789594 2.000000 0.306E-08 -14.3823787988 2.000000 0.369E-09 -14.3823786489 2.000001 0.442E-08 -14.3802634951 1.999999 0.158E-09 -14.3802635139 2.000000 0.680E-08 -14.3802634538 2.000001 0.259E-08
4 -14.5518058689 2.000000 0.327E-10 -14.5518057824 1.999999 0.659E-11 -14.5518058001 2.000000 0.896E-10 -14.4146316306 1.999999 0.906E-11 -14.3823789595 2.000000 0.434E-09 -14.3823787989 2.000000 0.698E-10 -14.3823786512 2.000001 0.383E-09 -14.3802634952 1.999999 0.833E-10 -14.3802635146 2.000000 0.116E-08 -14.3802634545 2.000001 0.418E-09
5 -14.5518058690 2.000000 0.132E-10 -14.5518057824 1.999999 0.249E-11 -14.5518058005 2.000000 0.366E-10 -14.4146316306 1.999999 0.722E-12 -14.3823789595 2.000000 0.146E-10 -14.3823787989 2.000000 0.427E-11 -14.3823786524 2.000001 0.157E-09 -14.3802634952 1.999999 0.686E-11 -14.3802635150 2.000000 0.974E-10 -14.3802634548 2.000001 0.509E-10
6 -14.5518058691 2.000000 0.518E-11 -14.5518057824 1.999999 0.116E-11 -14.5518058007 2.000000 0.136E-10 -14.4146316306 1.999999 0.197E-12 -14.3823789596 2.000000 0.359E-11 -14.3823787989 2.000000 0.244E-11 -14.3823786530 2.000001 0.882E-10 -14.3802634952 1.999999 0.227E-11 -14.3802635151 2.000000 0.322E-10 -14.3802634549 2.000001 0.196E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 11.166897 GB ] [ VIRT MEM : 13.727634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9597.394639 s ] [ CPU TIME: 260002.555882 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.158554 GB ] [ VIRT MEM : 6.718697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9597.416544 s ] [ CPU TIME: 260003.169177 s ] <<<<< ..
* Energy of state 1 -14.55180586908072
* S^2 of state 1 1.999999884210552
* Energy of state 2 -14.55180578239784
* S^2 of state 2 1.999999372993051
* Energy of state 3 -14.55180580066642
* S^2 of state 3 2.000000216538864
* Energy of state 4 -14.41463163060796
* S^2 of state 4 1.999999277203034
* Energy of state 5 -14.38237895956852
* S^2 of state 5 1.999999742708228
* Energy of state 6 -14.38237879890063
* S^2 of state 6 1.999999794402380
* Energy of state 7 -14.38237865302339
* S^2 of state 7 2.000000717718891
* Energy of state 8 -14.38026349520765
* S^2 of state 8 1.999999185482627
* Energy of state 9 -14.38026351510633
* S^2 of state 9 2.000000307637011
* Energy of state 10 -14.38026345492710
* S^2 of state 10 2.000000669675542
* Saved determinants 573277
* Saved determinants 573277
.. >>>>> [ RES MEM : 4.165997 GB ] [ VIRT MEM : 6.728016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9617.519238 s ] [ CPU TIME: 260100.630145 s ] <<<<< ..
* Number of generators 480387
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009552 1.009637 1.013863 1.014053
1.000369 1.000000 1.000368 1.007267 1.017871
1.017330
.. >>>>> [ RES MEM : 4.198971 GB ] [ VIRT MEM : 6.763233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9617.828929 s ] [ CPU TIME: 260109.270655 s ] <<<<< ..
* Number of selectors 480387
* pt2_n_tasks_max 12
* PT2 Energy denominator -14.55180586908072
* PT2 Energy denominator -14.55180578239784
* PT2 Energy denominator -14.55180580066642
* PT2 Energy denominator -14.41463163060796
* PT2 Energy denominator -14.38237895956852
* PT2 Energy denominator -14.38237879890063
* PT2 Energy denominator -14.38237865302339
* PT2 Energy denominator -14.38026349520765
* PT2 Energy denominator -14.38026351510633
* PT2 Energy denominator -14.38026345492710
.. >>>>> [ RES MEM : 4.294544 GB ] [ VIRT MEM : 6.878025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9618.079258 s ] [ CPU TIME: 260116.278279 s ] <<<<< ..
* Number of generators 150692
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.294544 GB ] [ VIRT MEM : 6.878025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9618.163302 s ] [ CPU TIME: 260118.624765 s ] <<<<< ..
* Number of selectors 150692
* pt2_n_tasks_max 12
* Number of tasks 150870
* Number of fragmented tasks 35
* Number of threads for PT2 28
* Memory (Gb) 0.5477418409287930
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551807 0.473E-06 0.000008 0.570E-05 0.000000 0.417E-07 5.6304
8 -14.551806 0.147E-06 0.000008 0.183E-05 0.000000 0.128E-07 7.0275
12 -14.551807 0.118E-06 0.000009 0.159E-05 0.000000 0.945E-08 8.3936
18 -14.551806 0.931E-07 0.000009 0.130E-05 0.000000 0.712E-08 9.4002
55 -14.551806 0.538E-07 0.000008 0.829E-06 0.000000 0.372E-08 11.8594
83 -14.551806 0.543E-07 0.000009 0.868E-06 0.000000 0.361E-08 13.3350
93 -14.551806 0.495E-07 0.000008 0.791E-06 0.000000 0.329E-08 14.5035
137 -14.551806 0.397E-07 0.000009 0.638E-06 0.000000 0.262E-08 15.7741
195 -14.551806 0.508E-07 0.000009 0.810E-06 0.000000 0.327E-08 17.5639
229 -14.551806 0.440E-07 0.000009 0.704E-06 0.000000 0.283E-08 18.7953
268 -14.551806 0.385E-07 0.000009 0.615E-06 0.000000 0.248E-08 19.8914
301 -14.551806 0.358E-07 0.000009 0.590E-06 0.000000 0.227E-08 21.0645
315 -14.551806 0.382E-07 0.000009 0.644E-06 0.000000 0.237E-08 22.5901
407 -14.551806 0.309E-07 0.000008 0.520E-06 0.000000 0.191E-08 24.0173
476 -14.551806 0.272E-07 0.000008 0.457E-06 0.000000 0.168E-08 25.3304
518 -14.551806 0.254E-07 0.000008 0.428E-06 0.000000 0.157E-08 26.3740
614 -14.551806 0.221E-07 0.000008 0.372E-06 0.000000 0.137E-08 27.5783
650 -14.551806 0.211E-07 0.000008 0.356E-06 0.000000 0.131E-08 28.8570
719 -14.551806 0.195E-07 0.000008 0.327E-06 0.000000 0.121E-08 29.9595
793 -14.551806 0.180E-07 0.000008 0.301E-06 0.000000 0.112E-08 31.0678
875 -14.551806 0.168E-07 0.000008 0.280E-06 0.000000 0.106E-08 32.5522
960 -14.551806 0.159E-07 0.000008 0.266E-06 0.000000 0.100E-08 33.8134
1035 -14.551806 0.157E-07 0.000008 0.266E-06 0.000000 0.982E-09 34.9805
1132 -14.551806 0.154E-07 0.000008 0.264E-06 0.000000 0.956E-09 35.9986
1220 -14.551806 0.195E-07 0.000008 0.346E-06 0.000000 0.114E-08 37.2365
1312 -14.551806 0.183E-07 0.000008 0.325E-06 0.000000 0.107E-08 38.5782
1413 -14.551806 0.173E-07 0.000008 0.306E-06 0.000000 0.101E-08 40.0312
1504 -14.551806 0.175E-07 0.000008 0.314E-06 0.000000 0.102E-08 41.0538
1642 -14.551806 0.163E-07 0.000008 0.291E-06 0.000000 0.947E-09 42.3366
1701 -14.551806 0.158E-07 0.000008 0.282E-06 0.000000 0.921E-09 44.1303
1917 -14.551806 0.144E-07 0.000008 0.257E-06 0.000000 0.838E-09 45.6194
2046 -14.551806 0.139E-07 0.000008 0.247E-06 0.000000 0.810E-09 46.9469
2159 -14.551806 0.137E-07 0.000008 0.246E-06 0.000000 0.795E-09 47.9956
2262 -14.551806 0.132E-07 0.000008 0.237E-06 0.000000 0.767E-09 49.3622
2456 -14.551806 0.123E-07 0.000008 0.221E-06 0.000000 0.720E-09 50.5182
2519 -14.551806 0.122E-07 0.000008 0.219E-06 0.000000 0.711E-09 51.7166
2691 -14.551806 0.117E-07 0.000008 0.210E-06 0.000000 0.685E-09 52.7424
2762 -14.551806 0.116E-07 0.000008 0.207E-06 0.000000 0.684E-09 53.7606
2938 -14.551806 0.117E-07 0.000008 0.210E-06 0.000000 0.685E-09 55.3759
3076 -14.551806 0.113E-07 0.000008 0.202E-06 0.000000 0.661E-09 56.4563
3266 -14.551806 0.108E-07 0.000008 0.194E-06 0.000000 0.635E-09 57.6895
3399 -14.551806 0.106E-07 0.000008 0.190E-06 0.000000 0.624E-09 59.1825
3564 -14.551806 0.103E-07 0.000008 0.185E-06 0.000000 0.606E-09 60.2424
3747 -14.551806 0.989E-08 0.000008 0.177E-06 0.000000 0.582E-09 61.3419
3891 -14.551806 0.978E-08 0.000008 0.175E-06 0.000000 0.576E-09 62.3903
4023 -14.551806 0.957E-08 0.000008 0.171E-06 0.000000 0.563E-09 63.4893
4167 -14.551806 0.938E-08 0.000008 0.167E-06 0.000000 0.554E-09 64.4901
4294 -14.551806 0.923E-08 0.000008 0.164E-06 0.000000 0.545E-09 65.5409
4435 -14.551806 0.916E-08 0.000008 0.163E-06 0.000000 0.540E-09 66.5577
4549 -14.551806 0.905E-08 0.000008 0.161E-06 0.000000 0.533E-09 67.6384
4737 -14.551806 0.875E-08 0.000008 0.156E-06 0.000000 0.516E-09 68.6919
4939 -14.551806 0.853E-08 0.000008 0.152E-06 0.000000 0.504E-09 69.7670
5074 -14.551806 0.836E-08 0.000008 0.149E-06 0.000000 0.495E-09 70.8735
5260 -14.551806 0.820E-08 0.000008 0.146E-06 0.000000 0.485E-09 71.8759
5371 -14.551806 0.809E-08 0.000008 0.144E-06 0.000000 0.480E-09 73.1003
5617 -14.551806 0.782E-08 0.000008 0.139E-06 0.000000 0.463E-09 74.1076
5765 -14.551806 0.767E-08 0.000008 0.136E-06 0.000000 0.454E-09 75.1099
5932 -14.551806 0.750E-08 0.000008 0.133E-06 0.000000 0.444E-09 76.1141
6118 -14.551806 0.796E-08 0.000008 0.140E-06 0.000000 0.477E-09 77.1470
6268 -14.551806 0.780E-08 0.000008 0.137E-06 0.000000 0.467E-09 78.1810
6452 -14.551806 0.775E-08 0.000008 0.136E-06 0.000000 0.466E-09 79.2181
6580 -14.551806 0.765E-08 0.000008 0.134E-06 0.000000 0.460E-09 80.6481
6817 -14.551806 0.748E-08 0.000008 0.131E-06 0.000000 0.450E-09 81.7975
6999 -14.551806 0.742E-08 0.000008 0.130E-06 0.000000 0.445E-09 83.2082
7199 -14.551806 0.760E-08 0.000008 0.131E-06 0.000000 0.462E-09 84.3667
7369 -14.551806 0.749E-08 0.000008 0.130E-06 0.000000 0.454E-09 85.5215
7641 -14.551806 0.760E-08 0.000008 0.131E-06 0.000000 0.465E-09 86.5240
7822 -14.551806 0.753E-08 0.000008 0.129E-06 0.000000 0.462E-09 87.9213
8000 -14.551806 0.742E-08 0.000008 0.127E-06 0.000000 0.455E-09 88.9426
8257 -14.551806 0.723E-08 0.000008 0.124E-06 0.000000 0.443E-09 90.0881
8475 -14.551806 0.716E-08 0.000008 0.123E-06 0.000000 0.438E-09 91.1840
8668 -14.551806 0.712E-08 0.000008 0.122E-06 0.000000 0.437E-09 92.1985
8833 -14.551806 0.708E-08 0.000008 0.121E-06 0.000000 0.433E-09 93.2727
9069 -14.551806 0.694E-08 0.000008 0.119E-06 0.000000 0.425E-09 94.2951
9289 -14.551806 0.682E-08 0.000008 0.117E-06 0.000000 0.417E-09 95.3556
9452 -14.551806 0.677E-08 0.000008 0.116E-06 0.000000 0.414E-09 96.5083
9718 -14.551806 0.683E-08 0.000008 0.118E-06 0.000000 0.415E-09 97.5204
9927 -14.551806 0.690E-08 0.000008 0.120E-06 0.000000 0.417E-09 98.5280
10147 -14.551806 0.681E-08 0.000008 0.118E-06 0.000000 0.412E-09 99.6130
10336 -14.551806 0.670E-08 0.000008 0.116E-06 0.000000 0.405E-09 100.6130
10560 -14.551806 0.659E-08 0.000008 0.114E-06 0.000000 0.399E-09 101.6633
10764 -14.551806 0.650E-08 0.000008 0.113E-06 0.000000 0.393E-09 102.6996
10966 -14.551806 0.641E-08 0.000008 0.111E-06 0.000000 0.387E-09 103.7199
11142 -14.551806 0.633E-08 0.000008 0.110E-06 0.000000 0.382E-09 104.7707
11303 -14.551806 0.626E-08 0.000008 0.109E-06 0.000000 0.378E-09 105.8210
11551 -14.551806 0.621E-08 0.000008 0.108E-06 0.000000 0.375E-09 106.9005
11778 -14.551806 0.613E-08 0.000008 0.107E-06 0.000000 0.370E-09 107.9054
11958 -14.551806 0.607E-08 0.000008 0.106E-06 0.000000 0.367E-09 108.9469
12182 -14.551806 0.598E-08 0.000008 0.104E-06 0.000000 0.361E-09 109.9494
12402 -14.551806 0.594E-08 0.000008 0.103E-06 0.000000 0.359E-09 111.0142
12608 -14.551806 0.587E-08 0.000008 0.102E-06 0.000000 0.355E-09 112.0617
12784 -14.551806 0.587E-08 0.000008 0.102E-06 0.000000 0.354E-09 113.2027
13000 -14.551806 0.580E-08 0.000008 0.101E-06 0.000000 0.350E-09 114.2319
13150 -14.551806 0.575E-08 0.000008 0.100E-06 0.000000 0.347E-09 115.3904
13406 -14.551806 0.568E-08 0.000008 0.990E-07 0.000000 0.343E-09 116.4246
13670 -14.551806 0.564E-08 0.000008 0.981E-07 0.000000 0.341E-09 117.4337
13819 -14.551806 0.559E-08 0.000008 0.972E-07 0.000000 0.338E-09 118.4397
14052 -14.551806 0.552E-08 0.000008 0.958E-07 0.000000 0.334E-09 119.6111
14304 -14.551806 0.563E-08 0.000008 0.978E-07 0.000000 0.341E-09 120.7068
14521 -14.551806 0.569E-08 0.000008 0.984E-07 0.000000 0.346E-09 121.7145
14734 -14.551806 0.564E-08 0.000008 0.975E-07 0.000000 0.343E-09 122.7793
14922 -14.551806 0.560E-08 0.000008 0.967E-07 0.000000 0.340E-09 123.7837
15190 -14.551806 0.561E-08 0.000008 0.971E-07 0.000000 0.340E-09 124.8790
15406 -14.551806 0.555E-08 0.000008 0.963E-07 0.000000 0.337E-09 125.8844
15618 -14.551806 0.552E-08 0.000008 0.957E-07 0.000000 0.334E-09 126.9051
15832 -14.551806 0.546E-08 0.000008 0.946E-07 0.000000 0.331E-09 127.9718
16042 -14.551806 0.540E-08 0.000008 0.936E-07 0.000000 0.327E-09 129.2043
16306 -14.551806 0.533E-08 0.000008 0.924E-07 0.000000 0.323E-09 130.2183
16539 -14.551806 0.531E-08 0.000008 0.919E-07 0.000000 0.322E-09 131.2836
16760 -14.551806 0.528E-08 0.000008 0.916E-07 0.000000 0.320E-09 132.3211
16982 -14.551806 0.524E-08 0.000008 0.908E-07 0.000000 0.317E-09 133.3345
17203 -14.551806 0.519E-08 0.000008 0.900E-07 0.000000 0.314E-09 134.3347
17438 -14.551806 0.524E-08 0.000008 0.905E-07 0.000000 0.319E-09 135.3659
17643 -14.551806 0.521E-08 0.000008 0.900E-07 0.000000 0.317E-09 136.3946
17901 -14.551806 0.515E-08 0.000008 0.889E-07 0.000000 0.313E-09 137.4771
18125 -14.551806 0.518E-08 0.000008 0.891E-07 0.000000 0.316E-09 138.5020
18338 -14.551806 0.522E-08 0.000008 0.895E-07 0.000000 0.319E-09 139.5885
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126320 -14.551806 0.188E-08 0.000008 0.326E-07 0.000000 0.114E-09 566.5833
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127120 -14.551806 0.187E-08 0.000008 0.324E-07 0.000000 0.114E-09 569.6204
127378 -14.551806 0.187E-08 0.000008 0.324E-07 0.000000 0.113E-09 570.6205
127647 -14.551806 0.187E-08 0.000008 0.323E-07 0.000000 0.113E-09 571.6244
127907 -14.551806 0.187E-08 0.000008 0.323E-07 0.000000 0.113E-09 572.6249
128170 -14.551806 0.187E-08 0.000008 0.323E-07 0.000000 0.113E-09 573.6571
128443 -14.551806 0.186E-08 0.000008 0.323E-07 0.000000 0.113E-09 574.6583
128701 -14.551806 0.186E-08 0.000008 0.322E-07 0.000000 0.113E-09 575.6667
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129231 -14.551806 0.186E-08 0.000008 0.321E-07 0.000000 0.113E-09 577.7180
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130036 -14.551806 0.185E-08 0.000008 0.321E-07 0.000000 0.112E-09 580.7505
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131091 -14.551806 0.184E-08 0.000008 0.319E-07 0.000000 0.112E-09 584.7677
131359 -14.551806 0.184E-08 0.000008 0.319E-07 0.000000 0.112E-09 585.7833
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132152 -14.551806 0.183E-08 0.000008 0.318E-07 0.000000 0.111E-09 588.8110
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132678 -14.551806 0.184E-08 0.000008 0.318E-07 0.000000 0.111E-09 590.8351
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133215 -14.551806 0.183E-08 0.000008 0.318E-07 0.000000 0.111E-09 592.8568
133477 -14.551806 0.184E-08 0.000008 0.318E-07 0.000000 0.112E-09 593.8644
133736 -14.551806 0.184E-08 0.000008 0.318E-07 0.000000 0.111E-09 594.8731
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134793 -14.551806 0.183E-08 0.000008 0.316E-07 0.000000 0.111E-09 598.9802
135078 -14.551806 0.183E-08 0.000008 0.316E-07 0.000000 0.111E-09 599.9998
135339 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.111E-09 601.0002
135614 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.111E-09 602.0124
135882 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.110E-09 603.0170
136144 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 604.0194
136406 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.111E-09 605.0214
136673 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 606.0283
136937 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.111E-09 607.0336
137203 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 608.0397
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137726 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.111E-09 610.0626
137993 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.111E-09 611.0690
138263 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 612.0726
138526 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 613.0764
138790 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 614.0767
139054 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 615.1043
139326 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 616.1083
139586 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 617.1086
139851 -14.551806 0.181E-08 0.000008 0.312E-07 0.000000 0.110E-09 618.1097
140109 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 619.1138
140377 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 620.1138
140640 -14.551806 0.181E-08 0.000008 0.312E-07 0.000000 0.110E-09 621.1186
140902 -14.551806 0.181E-08 0.000008 0.312E-07 0.000000 0.110E-09 622.1382
141171 -14.551806 0.180E-08 0.000008 0.312E-07 0.000000 0.110E-09 623.1509
141433 -14.551806 0.180E-08 0.000008 0.311E-07 0.000000 0.110E-09 624.1732
141702 -14.551806 0.180E-08 0.000008 0.311E-07 0.000000 0.109E-09 625.1800
141961 -14.551806 0.180E-08 0.000008 0.310E-07 0.000000 0.109E-09 626.1808
142234 -14.551806 0.180E-08 0.000008 0.310E-07 0.000000 0.109E-09 627.2139
142508 -14.551806 0.179E-08 0.000008 0.309E-07 0.000000 0.109E-09 628.2167
142760 -14.551806 0.179E-08 0.000008 0.309E-07 0.000000 0.109E-09 629.2247
143037 -14.551806 0.179E-08 0.000008 0.309E-07 0.000000 0.109E-09 630.2348
143304 -14.551806 0.179E-08 0.000008 0.309E-07 0.000000 0.109E-09 631.2433
143570 -14.551806 0.178E-08 0.000008 0.308E-07 0.000000 0.108E-09 632.2573
143836 -14.551806 0.178E-08 0.000008 0.308E-07 0.000000 0.108E-09 633.2610
144098 -14.551806 0.178E-08 0.000008 0.308E-07 0.000000 0.108E-09 634.2652
144363 -14.551806 0.178E-08 0.000008 0.307E-07 0.000000 0.108E-09 635.2679
144627 -14.551806 0.178E-08 0.000008 0.307E-07 0.000000 0.108E-09 636.2761
144895 -14.551806 0.178E-08 0.000008 0.307E-07 0.000000 0.108E-09 637.2799
145157 -14.551806 0.177E-08 0.000008 0.306E-07 0.000000 0.108E-09 638.2891
145424 -14.551806 0.177E-08 0.000008 0.306E-07 0.000000 0.108E-09 639.2953
145687 -14.551806 0.177E-08 0.000008 0.305E-07 0.000000 0.108E-09 640.3030
145946 -14.551806 0.177E-08 0.000008 0.305E-07 0.000000 0.107E-09 641.3377
146221 -14.551806 0.176E-08 0.000008 0.305E-07 0.000000 0.107E-09 642.3378
146488 -14.551806 0.176E-08 0.000008 0.304E-07 0.000000 0.107E-09 643.3523
146748 -14.551806 0.176E-08 0.000008 0.304E-07 0.000000 0.107E-09 644.3541
147020 -14.551806 0.176E-08 0.000008 0.303E-07 0.000000 0.107E-09 645.3548
147284 -14.551806 0.175E-08 0.000008 0.303E-07 0.000000 0.107E-09 646.3563
147539 -14.551806 0.175E-08 0.000008 0.302E-07 0.000000 0.107E-09 647.3564
147814 -14.551806 0.175E-08 0.000008 0.302E-07 0.000000 0.106E-09 648.3606
148071 -14.551806 0.175E-08 0.000008 0.302E-07 0.000000 0.106E-09 649.3622
148341 -14.551806 0.175E-08 0.000008 0.301E-07 0.000000 0.106E-09 650.3969
148610 -14.551806 0.174E-08 0.000008 0.301E-07 0.000000 0.106E-09 651.3996
148874 -14.551806 0.174E-08 0.000008 0.300E-07 0.000000 0.106E-09 652.3998
149140 -14.551806 0.174E-08 0.000008 0.300E-07 0.000000 0.106E-09 653.4099
149402 -14.551806 0.174E-08 0.000008 0.300E-07 0.000000 0.106E-09 654.4258
149672 -14.551806 0.173E-08 0.000008 0.299E-07 0.000000 0.105E-09 655.4306
149938 -14.551806 0.173E-08 0.000008 0.299E-07 0.000000 0.105E-09 656.4312
150206 -14.551806 0.173E-08 0.000008 0.299E-07 0.000000 0.105E-09 657.4410
150469 -14.551806 0.173E-08 0.000008 0.299E-07 0.000000 0.105E-09 658.4581
150486 -14.551806 0.00 0.000008 0.00 0.000000 0.00 658.5123
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.386410 GB ] [ VIRT MEM : 6.990417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10277.553006 s ] [ CPU TIME: 278397.895678 s ] <<<<< ..
* Number of generators 151893
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.386410 GB ] [ VIRT MEM : 6.990417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10277.640205 s ] [ CPU TIME: 278400.289850 s ] <<<<< ..
* Number of selectors 151893
* pt2_n_tasks_max 12
* Number of tasks 152019
* Number of fragmented tasks 27
* Number of threads for PT2 28
* Memory (Gb) 0.5489107821509243
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551806 0.812E-07 0.000004 0.126E-05 0.000000 0.492E-08 5.6231
4 -14.551806 0.336E-06 0.000007 0.349E-05 0.000000 0.348E-07 8.3033
31 -14.551806 0.106E-06 0.000009 0.167E-05 0.000000 0.756E-08 12.1297
51 -14.551806 0.791E-07 0.000009 0.123E-05 0.000000 0.560E-08 13.1457
89 -14.551806 0.493E-07 0.000008 0.772E-06 0.000000 0.346E-08 15.5449
188 -14.551806 0.357E-07 0.000008 0.571E-06 0.000000 0.242E-08 17.4808
243 -14.551806 0.537E-07 0.000009 0.831E-06 0.000000 0.358E-08 18.6045
252 -14.551806 0.519E-07 0.000009 0.803E-06 0.000000 0.346E-08 20.0180
319 -14.551806 0.423E-07 0.000008 0.655E-06 0.000000 0.285E-08 22.7518
391 -14.551806 0.364E-07 0.000008 0.564E-06 0.000000 0.246E-08 24.0054
459 -14.551806 0.335E-07 0.000008 0.536E-06 0.000000 0.222E-08 25.0171
503 -14.551806 0.483E-07 0.000009 0.762E-06 0.000000 0.318E-08 26.3401
561 -14.551806 0.437E-07 0.000009 0.690E-06 0.000000 0.288E-08 27.3917
582 -14.551806 0.423E-07 0.000009 0.667E-06 0.000000 0.278E-08 28.3918
679 -14.551806 0.384E-07 0.000009 0.605E-06 0.000000 0.254E-08 29.8091
771 -14.551806 0.351E-07 0.000009 0.558E-06 0.000000 0.231E-08 31.1832
820 -14.551806 0.333E-07 0.000009 0.529E-06 0.000000 0.220E-08 32.6588
921 -14.551806 0.300E-07 0.000009 0.476E-06 0.000000 0.198E-08 33.8494
1056 -14.551806 0.272E-07 0.000009 0.437E-06 0.000000 0.180E-08 35.5374
1151 -14.551806 0.252E-07 0.000009 0.405E-06 0.000000 0.167E-08 37.7454
1413 -14.551806 0.226E-07 0.000009 0.368E-06 0.000000 0.148E-08 38.8228
1474 -14.551806 0.218E-07 0.000009 0.355E-06 0.000000 0.143E-08 39.8419
1531 -14.551806 0.210E-07 0.000009 0.342E-06 0.000000 0.138E-08 40.9006
1654 -14.551806 0.197E-07 0.000009 0.321E-06 0.000000 0.130E-08 42.3838
1763 -14.551806 0.187E-07 0.000009 0.304E-06 0.000000 0.124E-08 43.4966
1891 -14.551806 0.176E-07 0.000009 0.286E-06 0.000000 0.117E-08 44.5095
1972 -14.551806 0.170E-07 0.000009 0.276E-06 0.000000 0.113E-08 45.6670
2066 -14.551806 0.165E-07 0.000009 0.268E-06 0.000000 0.109E-08 46.6785
2129 -14.551806 0.161E-07 0.000009 0.261E-06 0.000000 0.107E-08 47.8188
2323 -14.551806 0.151E-07 0.000009 0.245E-06 0.000000 0.100E-08 48.8218
2341 -14.551806 0.150E-07 0.000009 0.243E-06 0.000000 0.100E-08 50.1362
2556 -14.551806 0.143E-07 0.000009 0.233E-06 0.000000 0.950E-09 51.4994
2721 -14.551806 0.143E-07 0.000009 0.234E-06 0.000000 0.950E-09 52.7427
2855 -14.551806 0.139E-07 0.000009 0.227E-06 0.000000 0.920E-09 53.8219
2994 -14.551806 0.137E-07 0.000009 0.225E-06 0.000000 0.898E-09 55.0225
3134 -14.551806 0.133E-07 0.000009 0.218E-06 0.000000 0.873E-09 56.0856
3248 -14.551806 0.135E-07 0.000009 0.226E-06 0.000000 0.875E-09 57.3740
3397 -14.551806 0.130E-07 0.000009 0.218E-06 0.000000 0.846E-09 58.7272
3628 -14.551806 0.124E-07 0.000009 0.207E-06 0.000000 0.809E-09 59.7440
3757 -14.551806 0.121E-07 0.000009 0.202E-06 0.000000 0.787E-09 60.8732
3862 -14.551806 0.118E-07 0.000009 0.197E-06 0.000000 0.771E-09 61.9118
4039 -14.551806 0.114E-07 0.000009 0.191E-06 0.000000 0.746E-09 62.9207
4189 -14.551806 0.112E-07 0.000009 0.186E-06 0.000000 0.728E-09 64.0093
4313 -14.551806 0.109E-07 0.000009 0.182E-06 0.000000 0.714E-09 65.6104
4447 -14.551806 0.107E-07 0.000009 0.179E-06 0.000000 0.698E-09 66.6788
4704 -14.551806 0.105E-07 0.000009 0.177E-06 0.000000 0.682E-09 67.6947
4890 -14.551806 0.103E-07 0.000009 0.173E-06 0.000000 0.666E-09 68.6948
5049 -14.551806 0.100E-07 0.000009 0.169E-06 0.000000 0.649E-09 69.7387
5191 -14.551806 0.988E-08 0.000009 0.166E-06 0.000000 0.640E-09 70.7559
5395 -14.551806 0.963E-08 0.000009 0.162E-06 0.000000 0.625E-09 71.8788
5599 -14.551806 0.989E-08 0.000009 0.165E-06 0.000000 0.645E-09 72.9529
5730 -14.551806 0.973E-08 0.000009 0.162E-06 0.000000 0.635E-09 73.9530
5862 -14.551806 0.956E-08 0.000009 0.159E-06 0.000000 0.623E-09 75.3446
6065 -14.551806 0.931E-08 0.000009 0.155E-06 0.000000 0.608E-09 76.3913
6240 -14.551806 0.911E-08 0.000009 0.151E-06 0.000000 0.596E-09 77.5041
6399 -14.551806 0.897E-08 0.000009 0.149E-06 0.000000 0.586E-09 79.0056
6583 -14.551806 0.885E-08 0.000009 0.147E-06 0.000000 0.578E-09 80.2995
6813 -14.551806 0.868E-08 0.000009 0.145E-06 0.000000 0.566E-09 81.7586
7031 -14.551806 0.849E-08 0.000009 0.141E-06 0.000000 0.553E-09 83.0295
7235 -14.551806 0.836E-08 0.000009 0.140E-06 0.000000 0.544E-09 84.0852
7478 -14.551806 0.830E-08 0.000009 0.139E-06 0.000000 0.536E-09 85.1211
7670 -14.551806 0.829E-08 0.000009 0.139E-06 0.000000 0.537E-09 86.1676
7841 -14.551806 0.819E-08 0.000009 0.137E-06 0.000000 0.530E-09 87.2243
8040 -14.551806 0.806E-08 0.000009 0.135E-06 0.000000 0.522E-09 88.2275
8213 -14.551806 0.806E-08 0.000009 0.135E-06 0.000000 0.521E-09 89.3698
8450 -14.551806 0.790E-08 0.000009 0.132E-06 0.000000 0.512E-09 90.3720
8633 -14.551806 0.777E-08 0.000009 0.130E-06 0.000000 0.504E-09 91.4619
8850 -14.551806 0.769E-08 0.000009 0.129E-06 0.000000 0.497E-09 92.5916
9028 -14.551806 0.758E-08 0.000009 0.127E-06 0.000000 0.490E-09 93.6032
9233 -14.551806 0.755E-08 0.000009 0.127E-06 0.000000 0.487E-09 94.7824
9490 -14.551806 0.740E-08 0.000009 0.124E-06 0.000000 0.477E-09 95.7963
9601 -14.551806 0.758E-08 0.000009 0.127E-06 0.000000 0.490E-09 96.8159
9849 -14.551806 0.743E-08 0.000009 0.124E-06 0.000000 0.481E-09 97.8480
10066 -14.551806 0.735E-08 0.000009 0.123E-06 0.000000 0.475E-09 98.8481
10259 -14.551806 0.724E-08 0.000009 0.121E-06 0.000000 0.468E-09 99.8609
10452 -14.551806 0.715E-08 0.000009 0.120E-06 0.000000 0.462E-09 100.8704
10629 -14.551806 0.715E-08 0.000009 0.121E-06 0.000000 0.460E-09 101.9286
10793 -14.551806 0.710E-08 0.000009 0.120E-06 0.000000 0.456E-09 102.9791
11062 -14.551806 0.701E-08 0.000009 0.118E-06 0.000000 0.450E-09 103.9904
11240 -14.551806 0.692E-08 0.000009 0.117E-06 0.000000 0.445E-09 105.0080
11475 -14.551806 0.682E-08 0.000009 0.115E-06 0.000000 0.438E-09 106.1137
11720 -14.551806 0.671E-08 0.000009 0.113E-06 0.000000 0.432E-09 107.2199
11901 -14.551806 0.665E-08 0.000009 0.112E-06 0.000000 0.428E-09 108.2360
12107 -14.551806 0.667E-08 0.000009 0.112E-06 0.000000 0.429E-09 109.2876
12310 -14.551806 0.659E-08 0.000009 0.111E-06 0.000000 0.425E-09 110.3071
12502 -14.551806 0.665E-08 0.000009 0.111E-06 0.000000 0.429E-09 111.3415
12707 -14.551806 0.656E-08 0.000009 0.110E-06 0.000000 0.424E-09 112.3624
12936 -14.551806 0.650E-08 0.000009 0.109E-06 0.000000 0.420E-09 113.4234
13143 -14.551806 0.649E-08 0.000009 0.108E-06 0.000000 0.420E-09 114.4596
13358 -14.551806 0.655E-08 0.000009 0.109E-06 0.000000 0.424E-09 115.4597
13538 -14.551806 0.649E-08 0.000009 0.108E-06 0.000000 0.421E-09 116.5242
13747 -14.551806 0.643E-08 0.000009 0.107E-06 0.000000 0.417E-09 117.9697
14086 -14.551806 0.631E-08 0.000009 0.105E-06 0.000000 0.409E-09 119.0363
14278 -14.551806 0.624E-08 0.000009 0.104E-06 0.000000 0.405E-09 120.0534
14503 -14.551806 0.617E-08 0.000009 0.103E-06 0.000000 0.400E-09 121.0763
14738 -14.551806 0.609E-08 0.000009 0.101E-06 0.000000 0.396E-09 122.1803
14976 -14.551806 0.605E-08 0.000009 0.100E-06 0.000000 0.393E-09 123.1953
15090 -14.551806 0.602E-08 0.000009 0.999E-07 0.000000 0.391E-09 124.2888
15410 -14.551806 0.594E-08 0.000009 0.985E-07 0.000000 0.386E-09 125.5173
15638 -14.551806 0.589E-08 0.000009 0.979E-07 0.000000 0.382E-09 126.5182
15877 -14.551806 0.582E-08 0.000009 0.967E-07 0.000000 0.378E-09 127.5475
16056 -14.551806 0.581E-08 0.000009 0.969E-07 0.000000 0.377E-09 128.5785
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139644 -14.551806 0.202E-08 0.000009 0.340E-07 0.000000 0.129E-09 610.3767
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140200 -14.551806 0.201E-08 0.000009 0.339E-07 0.000000 0.129E-09 612.3937
140465 -14.551806 0.201E-08 0.000009 0.340E-07 0.000000 0.129E-09 613.4095
140735 -14.551806 0.202E-08 0.000009 0.340E-07 0.000000 0.129E-09 614.4344
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145843 -14.551806 0.198E-08 0.000009 0.334E-07 0.000000 0.127E-09 633.5741
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147187 -14.551806 0.197E-08 0.000009 0.332E-07 0.000000 0.126E-09 638.6140
147456 -14.551806 0.197E-08 0.000009 0.332E-07 0.000000 0.126E-09 639.6221
147731 -14.551806 0.196E-08 0.000009 0.331E-07 0.000000 0.126E-09 640.6378
148001 -14.551806 0.196E-08 0.000009 0.331E-07 0.000000 0.125E-09 641.6410
148267 -14.551806 0.196E-08 0.000009 0.330E-07 0.000000 0.125E-09 642.6439
148544 -14.551806 0.196E-08 0.000009 0.330E-07 0.000000 0.125E-09 643.6444
148805 -14.551806 0.196E-08 0.000009 0.331E-07 0.000000 0.125E-09 644.6549
149076 -14.551806 0.196E-08 0.000009 0.330E-07 0.000000 0.125E-09 645.6639
149343 -14.551806 0.195E-08 0.000009 0.330E-07 0.000000 0.125E-09 646.6700
149618 -14.551806 0.195E-08 0.000009 0.329E-07 0.000000 0.125E-09 647.6791
149878 -14.551806 0.195E-08 0.000009 0.329E-07 0.000000 0.125E-09 648.6912
150154 -14.551806 0.195E-08 0.000009 0.328E-07 0.000000 0.124E-09 649.6995
150421 -14.551806 0.194E-08 0.000009 0.328E-07 0.000000 0.124E-09 650.7032
150687 -14.551806 0.194E-08 0.000009 0.328E-07 0.000000 0.124E-09 651.7047
150958 -14.551806 0.194E-08 0.000009 0.328E-07 0.000000 0.124E-09 652.7167
151227 -14.551806 0.194E-08 0.000009 0.327E-07 0.000000 0.124E-09 653.7253
151494 -14.551806 0.194E-08 0.000009 0.327E-07 0.000000 0.124E-09 654.7275
151729 -14.551806 0.00 0.000009 0.00 0.000000 0.00 655.6049
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.232983 GB ] [ VIRT MEM : 6.842365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10933.988529 s ] [ CPU TIME: 296594.135219 s ] <<<<< ..
* Number of generators 190012
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.232983 GB ] [ VIRT MEM : 6.842365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10934.085726 s ] [ CPU TIME: 296596.850543 s ] <<<<< ..
* Number of selectors 190012
* pt2_n_tasks_max 12
* Number of tasks 190203
* Number of fragmented tasks 37
* Number of threads for PT2 28
* Memory (Gb) 0.5860122562944889
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.551806 0.332E-07 0.000004 0.377E-06 0.000000 0.305E-08 6.7995
7 -14.551806 0.126E-06 0.000008 0.213E-05 0.000000 0.766E-08 8.2041
12 -14.551806 0.878E-07 0.000009 0.143E-05 0.000000 0.559E-08 9.8913
17 -14.551806 0.733E-07 0.000009 0.122E-05 0.000000 0.462E-08 11.3186
38 -14.551806 0.948E-07 0.000009 0.172E-05 0.000000 0.533E-08 12.3289
44 -14.551806 0.823E-07 0.000009 0.149E-05 0.000000 0.464E-08 13.9438
70 -14.551806 0.569E-07 0.000009 0.102E-05 0.000000 0.324E-08 15.2444
87 -14.551806 0.472E-07 0.000008 0.844E-06 0.000000 0.274E-08 16.7879
99 -14.551806 0.421E-07 0.000008 0.752E-06 0.000000 0.246E-08 18.3281
141 -14.551806 0.324E-07 0.000008 0.582E-06 0.000000 0.192E-08 20.0246
162 -14.551806 0.332E-07 0.000008 0.582E-06 0.000000 0.200E-08 21.2161
205 -14.551806 0.285E-07 0.000008 0.492E-06 0.000000 0.177E-08 22.2318
239 -14.551806 0.265E-07 0.000008 0.456E-06 0.000000 0.165E-08 23.8486
273 -14.551806 0.239E-07 0.000008 0.412E-06 0.000000 0.149E-08 25.0050
314 -14.551806 0.225E-07 0.000008 0.395E-06 0.000000 0.138E-08 26.7479
333 -14.551806 0.214E-07 0.000008 0.376E-06 0.000000 0.132E-08 28.7393
427 -14.551806 0.202E-07 0.000008 0.360E-06 0.000000 0.125E-08 29.7542
483 -14.551806 0.194E-07 0.000008 0.342E-06 0.000000 0.120E-08 30.8159
499 -14.551806 0.192E-07 0.000008 0.337E-06 0.000000 0.120E-08 31.9168
537 -14.551806 0.187E-07 0.000008 0.329E-06 0.000000 0.116E-08 33.0752
580 -14.551806 0.178E-07 0.000008 0.314E-06 0.000000 0.110E-08 34.3304
675 -14.551806 0.164E-07 0.000008 0.287E-06 0.000000 0.102E-08 36.1749
734 -14.551806 0.160E-07 0.000008 0.286E-06 0.000000 0.984E-09 37.5081
818 -14.551806 0.155E-07 0.000008 0.278E-06 0.000000 0.944E-09 39.0306
857 -14.551806 0.151E-07 0.000008 0.271E-06 0.000000 0.917E-09 40.1572
959 -14.551806 0.142E-07 0.000008 0.254E-06 0.000000 0.863E-09 41.1967
996 -14.551806 0.139E-07 0.000008 0.248E-06 0.000000 0.847E-09 42.4510
1044 -14.551806 0.135E-07 0.000008 0.241E-06 0.000000 0.830E-09 43.5738
1126 -14.551806 0.131E-07 0.000008 0.232E-06 0.000000 0.803E-09 44.9749
1262 -14.551806 0.140E-07 0.000008 0.243E-06 0.000000 0.863E-09 46.4548
1303 -14.551806 0.136E-07 0.000008 0.237E-06 0.000000 0.841E-09 47.4550
1424 -14.551806 0.129E-07 0.000008 0.225E-06 0.000000 0.795E-09 49.2594
1547 -14.551806 0.122E-07 0.000008 0.213E-06 0.000000 0.755E-09 50.6906
1685 -14.551806 0.115E-07 0.000008 0.199E-06 0.000000 0.715E-09 52.6546
1782 -14.551806 0.113E-07 0.000008 0.194E-06 0.000000 0.704E-09 55.1947
2001 -14.551806 0.103E-07 0.000008 0.178E-06 0.000000 0.646E-09 56.2225
2066 -14.551806 0.101E-07 0.000008 0.174E-06 0.000000 0.633E-09 57.5040
2154 -14.551806 0.991E-08 0.000008 0.170E-06 0.000000 0.618E-09 58.7655
2268 -14.551806 0.967E-08 0.000008 0.166E-06 0.000000 0.604E-09 59.8905
2375 -14.551806 0.100E-07 0.000008 0.170E-06 0.000000 0.632E-09 61.2503
2456 -14.551806 0.979E-08 0.000008 0.166E-06 0.000000 0.617E-09 62.3890
2607 -14.551806 0.940E-08 0.000008 0.159E-06 0.000000 0.592E-09 63.5423
2749 -14.551806 0.924E-08 0.000008 0.157E-06 0.000000 0.580E-09 64.6005
2853 -14.551806 0.905E-08 0.000008 0.154E-06 0.000000 0.568E-09 65.7449
2934 -14.551806 0.888E-08 0.000008 0.150E-06 0.000000 0.558E-09 67.1660
3107 -14.551806 0.861E-08 0.000008 0.146E-06 0.000000 0.539E-09 68.1978
3193 -14.551806 0.857E-08 0.000008 0.145E-06 0.000000 0.537E-09 69.3051
3272 -14.551806 0.846E-08 0.000008 0.143E-06 0.000000 0.530E-09 70.6075
3459 -14.551806 0.825E-08 0.000008 0.140E-06 0.000000 0.517E-09 71.6842
3524 -14.551806 0.846E-08 0.000008 0.143E-06 0.000000 0.529E-09 72.9395
3626 -14.551806 0.832E-08 0.000008 0.141E-06 0.000000 0.520E-09 74.0002
3801 -14.551806 0.834E-08 0.000008 0.144E-06 0.000000 0.515E-09 75.0309
3950 -14.551806 0.841E-08 0.000008 0.144E-06 0.000000 0.520E-09 76.0824
4063 -14.551806 0.825E-08 0.000008 0.142E-06 0.000000 0.510E-09 77.2148
4212 -14.551806 0.839E-08 0.000008 0.145E-06 0.000000 0.514E-09 78.3332
4323 -14.551806 0.823E-08 0.000008 0.143E-06 0.000000 0.504E-09 79.4706
4431 -14.551806 0.814E-08 0.000008 0.141E-06 0.000000 0.498E-09 80.5266
4538 -14.551806 0.799E-08 0.000008 0.139E-06 0.000000 0.489E-09 81.7859
4719 -14.551806 0.778E-08 0.000008 0.135E-06 0.000000 0.475E-09 82.8398
4764 -14.551806 0.772E-08 0.000008 0.134E-06 0.000000 0.472E-09 84.0381
4980 -14.551806 0.749E-08 0.000008 0.130E-06 0.000000 0.458E-09 85.0549
5158 -14.551806 0.738E-08 0.000008 0.128E-06 0.000000 0.452E-09 86.1583
5313 -14.551806 0.728E-08 0.000008 0.126E-06 0.000000 0.446E-09 87.2093
5391 -14.551806 0.720E-08 0.000008 0.125E-06 0.000000 0.441E-09 88.4703
5624 -14.551806 0.701E-08 0.000008 0.122E-06 0.000000 0.429E-09 89.5039
5767 -14.551806 0.692E-08 0.000008 0.120E-06 0.000000 0.424E-09 90.5043
5915 -14.551806 0.698E-08 0.000008 0.121E-06 0.000000 0.428E-09 91.7072
6079 -14.551806 0.687E-08 0.000008 0.119E-06 0.000000 0.420E-09 92.7556
6215 -14.551806 0.678E-08 0.000008 0.118E-06 0.000000 0.415E-09 93.7601
6322 -14.551806 0.670E-08 0.000008 0.116E-06 0.000000 0.411E-09 94.8986
6516 -14.551806 0.656E-08 0.000008 0.114E-06 0.000000 0.402E-09 95.9396
6663 -14.551806 0.651E-08 0.000008 0.113E-06 0.000000 0.400E-09 96.9764
6824 -14.551806 0.644E-08 0.000008 0.112E-06 0.000000 0.395E-09 98.1088
6981 -14.551806 0.643E-08 0.000008 0.111E-06 0.000000 0.396E-09 99.1333
7008 -14.551806 0.641E-08 0.000008 0.111E-06 0.000000 0.394E-09 100.1428
7266 -14.551806 0.638E-08 0.000008 0.111E-06 0.000000 0.391E-09 101.2982
7383 -14.551806 0.637E-08 0.000008 0.111E-06 0.000000 0.389E-09 102.3158
7583 -14.551806 0.630E-08 0.000008 0.110E-06 0.000000 0.385E-09 104.0605
7791 -14.551806 0.619E-08 0.000008 0.108E-06 0.000000 0.378E-09 105.3912
7971 -14.551806 0.614E-08 0.000008 0.107E-06 0.000000 0.375E-09 106.8066
8194 -14.551806 0.603E-08 0.000008 0.105E-06 0.000000 0.368E-09 108.0167
8424 -14.551806 0.591E-08 0.000008 0.103E-06 0.000000 0.361E-09 109.0305
8592 -14.551806 0.583E-08 0.000008 0.101E-06 0.000000 0.357E-09 110.3789
8803 -14.551806 0.574E-08 0.000008 0.997E-07 0.000000 0.351E-09 111.4302
8936 -14.551806 0.567E-08 0.000008 0.985E-07 0.000000 0.347E-09 112.8938
9194 -14.551806 0.556E-08 0.000008 0.965E-07 0.000000 0.341E-09 113.9077
9348 -14.551806 0.551E-08 0.000008 0.956E-07 0.000000 0.338E-09 114.9174
9522 -14.551806 0.547E-08 0.000008 0.950E-07 0.000000 0.335E-09 116.0049
9695 -14.551806 0.541E-08 0.000008 0.939E-07 0.000000 0.331E-09 117.0330
9882 -14.551806 0.532E-08 0.000008 0.925E-07 0.000000 0.326E-09 118.4419
10115 -14.551806 0.530E-08 0.000008 0.918E-07 0.000000 0.325E-09 119.5704
10334 -14.551806 0.522E-08 0.000008 0.905E-07 0.000000 0.320E-09 120.5844
10504 -14.551806 0.521E-08 0.000008 0.905E-07 0.000000 0.319E-09 121.6242
10707 -14.551806 0.515E-08 0.000008 0.892E-07 0.000000 0.315E-09 122.6901
10895 -14.551806 0.518E-08 0.000008 0.902E-07 0.000000 0.316E-09 123.7668
11111 -14.551806 0.522E-08 0.000008 0.909E-07 0.000000 0.318E-09 124.8704
11275 -14.551806 0.526E-08 0.000008 0.918E-07 0.000000 0.319E-09 125.9104
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========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.308834 GB ] [ VIRT MEM : 6.909691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11851.594481 s ] [ CPU TIME: 322071.654808 s ] <<<<< ..
* Number of generators 86688
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.308834 GB ] [ VIRT MEM : 6.909691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11851.663864 s ] [ CPU TIME: 322073.591579 s ] <<<<< ..
* Number of selectors 86688
* pt2_n_tasks_max 9
* Number of tasks 86784
* Number of fragmented tasks 24
* Number of threads for PT2 28
* Memory (Gb) 0.4845888009667397
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.414632 0.149E-06 0.000004 0.214E-05 0.000000 0.113E-07 3.5946
9 -14.414632 0.560E-07 0.000005 0.832E-06 0.000000 0.402E-08 5.7259
28 -14.414632 0.418E-07 0.000004 0.698E-06 0.000000 0.265E-08 6.8800
74 -14.414632 0.390E-07 0.000005 0.665E-06 0.000000 0.233E-08 7.9792
157 -14.414632 0.287E-07 0.000005 0.483E-06 0.000000 0.174E-08 9.0865
194 -14.414632 0.558E-07 0.000006 0.978E-06 0.000000 0.328E-08 10.7930
276 -14.414632 0.452E-07 0.000006 0.803E-06 0.000000 0.262E-08 12.1251
363 -14.414632 0.420E-07 0.000006 0.756E-06 0.000000 0.239E-08 13.1363
457 -14.414632 0.337E-07 0.000005 0.606E-06 0.000000 0.192E-08 14.1953
600 -14.414632 0.270E-07 0.000005 0.487E-06 0.000000 0.154E-08 15.3663
679 -14.414632 0.248E-07 0.000005 0.446E-06 0.000000 0.142E-08 16.4518
855 -14.414632 0.227E-07 0.000006 0.403E-06 0.000000 0.132E-08 17.6131
1020 -14.414632 0.200E-07 0.000005 0.350E-06 0.000000 0.117E-08 18.6131
1048 -14.414632 0.219E-07 0.000006 0.386E-06 0.000000 0.127E-08 19.7327
1259 -14.414632 0.223E-07 0.000006 0.388E-06 0.000000 0.131E-08 20.9494
1373 -14.414632 0.211E-07 0.000006 0.368E-06 0.000000 0.124E-08 22.0291
1449 -14.414632 0.204E-07 0.000006 0.353E-06 0.000000 0.120E-08 23.3332
1643 -14.414632 0.194E-07 0.000006 0.343E-06 0.000000 0.113E-08 24.4393
1841 -14.414632 0.178E-07 0.000006 0.315E-06 0.000000 0.104E-08 25.4579
2090 -14.414632 0.166E-07 0.000006 0.294E-06 0.000000 0.957E-09 26.7207
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2601 -14.414632 0.140E-07 0.000006 0.248E-06 0.000000 0.813E-09 29.0211
2849 -14.414632 0.131E-07 0.000006 0.232E-06 0.000000 0.765E-09 30.0783
3160 -14.414632 0.124E-07 0.000006 0.217E-06 0.000000 0.723E-09 31.0900
3406 -14.414632 0.117E-07 0.000005 0.207E-06 0.000000 0.685E-09 32.2001
3659 -14.414632 0.117E-07 0.000006 0.206E-06 0.000000 0.687E-09 33.4718
3889 -14.414632 0.112E-07 0.000006 0.197E-06 0.000000 0.655E-09 34.5599
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5119 -14.414632 0.993E-08 0.000006 0.173E-06 0.000000 0.588E-09 38.9427
5334 -14.414632 0.971E-08 0.000006 0.169E-06 0.000000 0.575E-09 40.1470
5660 -14.414632 0.953E-08 0.000006 0.165E-06 0.000000 0.568E-09 41.2482
5927 -14.414632 0.962E-08 0.000006 0.166E-06 0.000000 0.574E-09 42.3223
6262 -14.414632 0.922E-08 0.000006 0.160E-06 0.000000 0.550E-09 43.5540
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85722 -14.414632 0.266E-08 0.000006 0.446E-07 0.000000 0.164E-09 233.1000
86163 -14.414632 0.265E-08 0.000006 0.445E-07 0.000000 0.163E-09 234.1021
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========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.325035 GB ] [ VIRT MEM : 6.911549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12087.229114 s ] [ CPU TIME: 328576.690935 s ] <<<<< ..
* Number of generators 119794
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.325035 GB ] [ VIRT MEM : 6.911549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12087.307266 s ] [ CPU TIME: 328578.851005 s ] <<<<< ..
* Number of selectors 119794
* pt2_n_tasks_max 12
* Number of tasks 119920
* Number of fragmented tasks 27
* Number of threads for PT2 28
* Memory (Gb) 0.5176686137169599
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382379 0.144E-06 0.000003 0.218E-05 0.000000 0.958E-08 3.9142
6 -14.382379 0.648E-07 0.000003 0.100E-05 0.000000 0.425E-08 5.3036
15 -14.382379 0.371E-07 0.000003 0.612E-06 0.000000 0.231E-08 6.6176
31 -14.382379 0.224E-07 0.000003 0.353E-06 0.000000 0.148E-08 7.8896
51 -14.382379 0.317E-07 0.000003 0.564E-06 0.000000 0.183E-08 9.3401
81 -14.382379 0.275E-07 0.000003 0.515E-06 0.000000 0.154E-08 11.6181
156 -14.382379 0.173E-07 0.000003 0.307E-06 0.000000 0.105E-08 12.9434
181 -14.382379 0.171E-07 0.000003 0.294E-06 0.000000 0.106E-08 13.9805
208 -14.382379 0.160E-07 0.000003 0.275E-06 0.000000 0.985E-09 15.7691
298 -14.382379 0.148E-07 0.000003 0.245E-06 0.000000 0.946E-09 16.9244
353 -14.382379 0.133E-07 0.000003 0.221E-06 0.000000 0.844E-09 18.0909
407 -14.382379 0.120E-07 0.000003 0.200E-06 0.000000 0.756E-09 19.5775
460 -14.382379 0.110E-07 0.000003 0.182E-06 0.000000 0.709E-09 20.6629
542 -14.382379 0.114E-07 0.000003 0.203E-06 0.000000 0.696E-09 21.9333
619 -14.382379 0.106E-07 0.000003 0.189E-06 0.000000 0.643E-09 22.9357
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========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.318275 GB ] [ VIRT MEM : 6.899559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12518.692668 s ] [ CPU TIME: 340518.227174 s ] <<<<< ..
* Number of generators 73985
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.318275 GB ] [ VIRT MEM : 6.899559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12518.757911 s ] [ CPU TIME: 340520.044089 s ] <<<<< ..
* Number of selectors 73985
* pt2_n_tasks_max 8
* Number of tasks 74050
* Number of fragmented tasks 23
* Number of threads for PT2 28
* Memory (Gb) 0.4719390457496047
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382379 0.568E-07 0.000002 0.869E-06 0.000000 0.379E-08 3.7048
28 -14.382379 0.231E-07 0.000003 0.377E-06 0.000000 0.148E-08 4.7570
50 -14.382379 0.428E-07 0.000004 0.740E-06 0.000000 0.254E-08 6.0632
79 -14.382379 0.475E-07 0.000004 0.838E-06 0.000000 0.273E-08 7.4175
173 -14.382379 0.278E-07 0.000004 0.504E-06 0.000000 0.160E-08 9.0126
237 -14.382379 0.318E-07 0.000004 0.565E-06 0.000000 0.185E-08 10.3535
343 -14.382379 0.232E-07 0.000004 0.407E-06 0.000000 0.136E-08 11.3539
433 -14.382379 0.192E-07 0.000004 0.336E-06 0.000000 0.114E-08 12.5589
526 -14.382379 0.174E-07 0.000004 0.312E-06 0.000000 0.101E-08 13.5619
623 -14.382379 0.156E-07 0.000004 0.276E-06 0.000000 0.916E-09 14.6067
744 -14.382379 0.133E-07 0.000004 0.235E-06 0.000000 0.782E-09 15.7604
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966 -14.382379 0.111E-07 0.000004 0.199E-06 0.000000 0.653E-09 18.0695
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2363 -14.382379 0.712E-08 0.000004 0.124E-06 0.000000 0.429E-09 25.8879
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3088 -14.382379 0.914E-08 0.000004 0.146E-06 0.000000 0.593E-09 29.1988
3381 -14.382379 0.868E-08 0.000004 0.140E-06 0.000000 0.559E-09 30.2423
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3878 -14.382379 0.779E-08 0.000004 0.126E-06 0.000000 0.500E-09 32.3486
4099 -14.382379 0.745E-08 0.000004 0.121E-06 0.000000 0.477E-09 33.4089
4300 -14.382379 0.720E-08 0.000004 0.118E-06 0.000000 0.460E-09 34.4300
4639 -14.382379 0.688E-08 0.000004 0.113E-06 0.000000 0.438E-09 35.4358
4919 -14.382379 0.662E-08 0.000004 0.108E-06 0.000000 0.422E-09 36.4359
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5824 -14.382379 0.587E-08 0.000004 0.967E-07 0.000000 0.372E-09 39.7864
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6457 -14.382379 0.550E-08 0.000004 0.907E-07 0.000000 0.348E-09 41.8914
6784 -14.382379 0.537E-08 0.000004 0.887E-07 0.000000 0.339E-09 42.9185
7101 -14.382379 0.522E-08 0.000004 0.864E-07 0.000000 0.329E-09 43.9633
7436 -14.382379 0.507E-08 0.000004 0.840E-07 0.000000 0.319E-09 44.9695
7730 -14.382379 0.499E-08 0.000004 0.827E-07 0.000000 0.314E-09 45.9735
8010 -14.382379 0.488E-08 0.000004 0.810E-07 0.000000 0.307E-09 46.9932
8360 -14.382379 0.475E-08 0.000004 0.787E-07 0.000000 0.299E-09 48.0633
8694 -14.382379 0.460E-08 0.000004 0.763E-07 0.000000 0.289E-09 49.0688
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9716 -14.382379 0.430E-08 0.000004 0.716E-07 0.000000 0.269E-09 52.1346
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11948 -14.382379 0.406E-08 0.000004 0.690E-07 0.000000 0.250E-09 58.2874
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14966 -14.382379 0.390E-08 0.000004 0.656E-07 0.000000 0.242E-09 66.5449
15386 -14.382379 0.383E-08 0.000004 0.644E-07 0.000000 0.238E-09 67.5450
15767 -14.382379 0.378E-08 0.000004 0.636E-07 0.000000 0.234E-09 68.5608
16135 -14.382379 0.372E-08 0.000004 0.625E-07 0.000000 0.231E-09 69.5653
16516 -14.382379 0.388E-08 0.000004 0.644E-07 0.000000 0.243E-09 70.6280
16918 -14.382379 0.381E-08 0.000004 0.632E-07 0.000000 0.238E-09 71.6685
17316 -14.382379 0.376E-08 0.000004 0.626E-07 0.000000 0.235E-09 72.6692
17713 -14.382379 0.409E-08 0.000004 0.683E-07 0.000000 0.255E-09 73.6718
18070 -14.382379 0.403E-08 0.000004 0.672E-07 0.000000 0.251E-09 74.6848
18470 -14.382379 0.395E-08 0.000004 0.659E-07 0.000000 0.246E-09 75.6938
18869 -14.382379 0.388E-08 0.000004 0.648E-07 0.000000 0.242E-09 76.7046
19269 -14.382379 0.383E-08 0.000004 0.639E-07 0.000000 0.238E-09 77.7047
19660 -14.382379 0.392E-08 0.000004 0.648E-07 0.000000 0.245E-09 78.7108
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20466 -14.382379 0.378E-08 0.000004 0.627E-07 0.000000 0.237E-09 80.7730
20851 -14.382379 0.378E-08 0.000004 0.624E-07 0.000000 0.237E-09 81.7746
21225 -14.382379 0.374E-08 0.000004 0.618E-07 0.000000 0.234E-09 82.8099
21691 -14.382379 0.367E-08 0.000004 0.608E-07 0.000000 0.230E-09 83.8126
22075 -14.382379 0.362E-08 0.000004 0.599E-07 0.000000 0.227E-09 84.8136
22484 -14.382379 0.357E-08 0.000004 0.591E-07 0.000000 0.224E-09 85.8232
22891 -14.382379 0.352E-08 0.000004 0.583E-07 0.000000 0.221E-09 86.8348
23278 -14.382379 0.358E-08 0.000004 0.589E-07 0.000000 0.226E-09 87.9474
23719 -14.382379 0.353E-08 0.000004 0.581E-07 0.000000 0.223E-09 88.9894
24181 -14.382379 0.348E-08 0.000004 0.572E-07 0.000000 0.219E-09 90.0008
24584 -14.382379 0.344E-08 0.000004 0.566E-07 0.000000 0.217E-09 91.0290
25009 -14.382379 0.340E-08 0.000004 0.560E-07 0.000000 0.214E-09 92.0611
25445 -14.382379 0.338E-08 0.000004 0.558E-07 0.000000 0.212E-09 93.0840
25870 -14.382379 0.334E-08 0.000004 0.552E-07 0.000000 0.210E-09 94.0883
26261 -14.382379 0.330E-08 0.000004 0.545E-07 0.000000 0.207E-09 95.1016
26696 -14.382379 0.325E-08 0.000004 0.538E-07 0.000000 0.204E-09 96.1426
27074 -14.382379 0.322E-08 0.000004 0.531E-07 0.000000 0.202E-09 97.1742
27525 -14.382379 0.319E-08 0.000004 0.527E-07 0.000000 0.200E-09 98.1967
27959 -14.382379 0.315E-08 0.000004 0.521E-07 0.000000 0.198E-09 99.1977
28375 -14.382379 0.313E-08 0.000004 0.518E-07 0.000000 0.197E-09 100.1978
28811 -14.382379 0.310E-08 0.000004 0.513E-07 0.000000 0.194E-09 101.2308
29228 -14.382379 0.307E-08 0.000004 0.507E-07 0.000000 0.192E-09 102.2469
29653 -14.382379 0.306E-08 0.000004 0.506E-07 0.000000 0.192E-09 103.2651
30061 -14.382379 0.303E-08 0.000004 0.501E-07 0.000000 0.191E-09 104.2890
30481 -14.382379 0.300E-08 0.000004 0.495E-07 0.000000 0.189E-09 105.2918
30895 -14.382379 0.297E-08 0.000004 0.491E-07 0.000000 0.187E-09 106.3041
31334 -14.382379 0.294E-08 0.000004 0.485E-07 0.000000 0.185E-09 107.3265
31766 -14.382379 0.290E-08 0.000004 0.480E-07 0.000000 0.182E-09 108.3464
32210 -14.382379 0.288E-08 0.000004 0.477E-07 0.000000 0.181E-09 109.3465
32627 -14.382379 0.285E-08 0.000004 0.471E-07 0.000000 0.179E-09 110.3839
33060 -14.382379 0.282E-08 0.000004 0.467E-07 0.000000 0.177E-09 111.3960
33494 -14.382379 0.279E-08 0.000004 0.462E-07 0.000000 0.175E-09 112.3990
33917 -14.382379 0.279E-08 0.000004 0.461E-07 0.000000 0.175E-09 113.4298
34345 -14.382379 0.276E-08 0.000004 0.456E-07 0.000000 0.174E-09 114.4441
34782 -14.382379 0.273E-08 0.000004 0.452E-07 0.000000 0.172E-09 115.4530
35222 -14.382379 0.270E-08 0.000004 0.447E-07 0.000000 0.170E-09 116.4600
35630 -14.382379 0.275E-08 0.000004 0.458E-07 0.000000 0.172E-09 117.4675
36050 -14.382379 0.279E-08 0.000004 0.462E-07 0.000000 0.175E-09 118.4792
36481 -14.382379 0.276E-08 0.000004 0.458E-07 0.000000 0.173E-09 119.4859
36917 -14.382379 0.274E-08 0.000004 0.453E-07 0.000000 0.171E-09 120.4894
37347 -14.382379 0.277E-08 0.000004 0.462E-07 0.000000 0.173E-09 121.4923
37753 -14.382379 0.275E-08 0.000004 0.458E-07 0.000000 0.171E-09 122.5001
38200 -14.382379 0.273E-08 0.000004 0.455E-07 0.000000 0.170E-09 123.5248
38641 -14.382379 0.277E-08 0.000004 0.464E-07 0.000000 0.171E-09 124.5248
39075 -14.382379 0.274E-08 0.000004 0.460E-07 0.000000 0.170E-09 125.5320
39518 -14.382379 0.273E-08 0.000004 0.459E-07 0.000000 0.169E-09 126.5606
39953 -14.382379 0.271E-08 0.000004 0.455E-07 0.000000 0.168E-09 127.5676
40394 -14.382379 0.269E-08 0.000004 0.451E-07 0.000000 0.166E-09 128.6028
40835 -14.382379 0.266E-08 0.000004 0.447E-07 0.000000 0.165E-09 129.6034
41273 -14.382379 0.265E-08 0.000004 0.444E-07 0.000000 0.164E-09 130.6039
41679 -14.382379 0.263E-08 0.000004 0.441E-07 0.000000 0.163E-09 131.6104
42125 -14.382379 0.260E-08 0.000004 0.437E-07 0.000000 0.161E-09 132.6305
42551 -14.382379 0.258E-08 0.000004 0.434E-07 0.000000 0.160E-09 133.6447
43003 -14.382379 0.261E-08 0.000004 0.437E-07 0.000000 0.162E-09 134.7181
43482 -14.382379 0.259E-08 0.000004 0.433E-07 0.000000 0.161E-09 135.7266
43925 -14.382379 0.261E-08 0.000004 0.435E-07 0.000000 0.162E-09 136.7270
44364 -14.382379 0.259E-08 0.000004 0.431E-07 0.000000 0.161E-09 137.7385
44786 -14.382379 0.261E-08 0.000004 0.438E-07 0.000000 0.162E-09 138.7529
45235 -14.382379 0.259E-08 0.000004 0.434E-07 0.000000 0.161E-09 139.7692
45675 -14.382379 0.257E-08 0.000004 0.430E-07 0.000000 0.159E-09 140.7721
46128 -14.382379 0.255E-08 0.000004 0.427E-07 0.000000 0.158E-09 141.7740
46568 -14.382379 0.255E-08 0.000004 0.426E-07 0.000000 0.158E-09 142.7773
47006 -14.382379 0.253E-08 0.000004 0.423E-07 0.000000 0.157E-09 143.7869
47438 -14.382379 0.252E-08 0.000004 0.421E-07 0.000000 0.157E-09 144.7909
47877 -14.382379 0.250E-08 0.000004 0.418E-07 0.000000 0.155E-09 145.8024
48311 -14.382379 0.248E-08 0.000004 0.415E-07 0.000000 0.154E-09 146.8138
48739 -14.382379 0.250E-08 0.000004 0.420E-07 0.000000 0.155E-09 147.8217
49182 -14.382379 0.249E-08 0.000004 0.417E-07 0.000000 0.154E-09 148.8252
49626 -14.382379 0.247E-08 0.000004 0.415E-07 0.000000 0.153E-09 149.8298
50064 -14.382379 0.245E-08 0.000004 0.411E-07 0.000000 0.152E-09 150.8305
50492 -14.382379 0.245E-08 0.000004 0.411E-07 0.000000 0.152E-09 151.8306
50907 -14.382379 0.243E-08 0.000004 0.408E-07 0.000000 0.151E-09 152.8542
51382 -14.382379 0.242E-08 0.000004 0.406E-07 0.000000 0.150E-09 153.8548
51823 -14.382379 0.240E-08 0.000004 0.403E-07 0.000000 0.149E-09 154.8603
52263 -14.382379 0.239E-08 0.000004 0.400E-07 0.000000 0.148E-09 155.8612
52707 -14.382379 0.240E-08 0.000004 0.401E-07 0.000000 0.149E-09 156.8853
53149 -14.382379 0.239E-08 0.000004 0.399E-07 0.000000 0.148E-09 157.8903
53588 -14.382379 0.239E-08 0.000004 0.399E-07 0.000000 0.148E-09 158.9050
54034 -14.382379 0.237E-08 0.000004 0.397E-07 0.000000 0.147E-09 159.9063
54471 -14.382379 0.236E-08 0.000004 0.395E-07 0.000000 0.146E-09 160.9070
54915 -14.382379 0.235E-08 0.000004 0.394E-07 0.000000 0.146E-09 161.9345
55349 -14.382379 0.234E-08 0.000004 0.391E-07 0.000000 0.145E-09 162.9368
55800 -14.382379 0.232E-08 0.000004 0.388E-07 0.000000 0.144E-09 163.9582
56239 -14.382379 0.231E-08 0.000004 0.386E-07 0.000000 0.143E-09 164.9625
56690 -14.382379 0.229E-08 0.000004 0.384E-07 0.000000 0.142E-09 165.9640
57133 -14.382379 0.228E-08 0.000004 0.381E-07 0.000000 0.142E-09 166.9678
57581 -14.382379 0.227E-08 0.000004 0.379E-07 0.000000 0.141E-09 167.9726
58029 -14.382379 0.226E-08 0.000004 0.378E-07 0.000000 0.140E-09 168.9783
58458 -14.382379 0.225E-08 0.000004 0.376E-07 0.000000 0.140E-09 169.9808
58890 -14.382379 0.223E-08 0.000004 0.374E-07 0.000000 0.139E-09 170.9822
59343 -14.382379 0.222E-08 0.000004 0.371E-07 0.000000 0.138E-09 171.9879
59789 -14.382379 0.221E-08 0.000004 0.369E-07 0.000000 0.137E-09 172.9887
60225 -14.382379 0.220E-08 0.000004 0.367E-07 0.000000 0.136E-09 174.0078
60672 -14.382379 0.218E-08 0.000004 0.365E-07 0.000000 0.135E-09 175.0113
61116 -14.382379 0.217E-08 0.000004 0.363E-07 0.000000 0.135E-09 176.0177
61564 -14.382379 0.216E-08 0.000004 0.361E-07 0.000000 0.134E-09 177.0177
62001 -14.382379 0.215E-08 0.000004 0.359E-07 0.000000 0.133E-09 178.0180
62434 -14.382379 0.214E-08 0.000004 0.357E-07 0.000000 0.133E-09 179.0226
62885 -14.382379 0.212E-08 0.000004 0.355E-07 0.000000 0.132E-09 180.0239
63318 -14.382379 0.211E-08 0.000004 0.353E-07 0.000000 0.131E-09 181.0240
63756 -14.382379 0.210E-08 0.000004 0.351E-07 0.000000 0.130E-09 182.0300
64208 -14.382379 0.209E-08 0.000004 0.350E-07 0.000000 0.130E-09 183.0302
64655 -14.382379 0.208E-08 0.000004 0.348E-07 0.000000 0.129E-09 184.0361
65099 -14.382379 0.207E-08 0.000004 0.346E-07 0.000000 0.128E-09 185.0558
65537 -14.382379 0.206E-08 0.000004 0.344E-07 0.000000 0.128E-09 186.0559
65981 -14.382379 0.205E-08 0.000004 0.343E-07 0.000000 0.127E-09 187.0569
66423 -14.382379 0.204E-08 0.000004 0.341E-07 0.000000 0.126E-09 188.0589
66864 -14.382379 0.205E-08 0.000004 0.343E-07 0.000000 0.127E-09 189.0984
67322 -14.382379 0.207E-08 0.000004 0.346E-07 0.000000 0.128E-09 190.1100
67772 -14.382379 0.208E-08 0.000004 0.350E-07 0.000000 0.128E-09 191.1125
68208 -14.382379 0.207E-08 0.000004 0.348E-07 0.000000 0.128E-09 192.1133
68652 -14.382379 0.206E-08 0.000004 0.346E-07 0.000000 0.127E-09 193.1144
69103 -14.382379 0.207E-08 0.000004 0.349E-07 0.000000 0.128E-09 194.1258
69553 -14.382379 0.207E-08 0.000004 0.348E-07 0.000000 0.128E-09 195.1266
70000 -14.382379 0.206E-08 0.000004 0.347E-07 0.000000 0.127E-09 196.1278
70442 -14.382379 0.205E-08 0.000004 0.345E-07 0.000000 0.126E-09 197.1347
70895 -14.382379 0.205E-08 0.000004 0.345E-07 0.000000 0.126E-09 198.1348
71339 -14.382379 0.205E-08 0.000004 0.345E-07 0.000000 0.126E-09 199.1360
71786 -14.382379 0.204E-08 0.000004 0.343E-07 0.000000 0.125E-09 200.1465
72232 -14.382379 0.203E-08 0.000004 0.342E-07 0.000000 0.125E-09 201.1492
72677 -14.382379 0.205E-08 0.000004 0.344E-07 0.000000 0.126E-09 202.1494
73120 -14.382379 0.203E-08 0.000004 0.342E-07 0.000000 0.126E-09 203.1526
73563 -14.382379 0.202E-08 0.000004 0.340E-07 0.000000 0.125E-09 204.1656
73883 -14.382379 0.00 0.000004 0.00 0.000000 0.00 204.8655
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.158165 GB ] [ VIRT MEM : 6.738163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12724.120225 s ] [ CPU TIME: 346190.338105 s ] <<<<< ..
* Number of generators 120457
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.158165 GB ] [ VIRT MEM : 6.738163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12724.235398 s ] [ CPU TIME: 346193.486555 s ] <<<<< ..
* Number of selectors 120457
* pt2_n_tasks_max 12
* Number of tasks 120583
* Number of fragmented tasks 27
* Number of threads for PT2 28
* Memory (Gb) 0.5183139159902930
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.382379 0.144E-06 0.000003 0.217E-05 0.000000 0.955E-08 3.8103
6 -14.382379 0.648E-07 0.000003 0.100E-05 0.000000 0.425E-08 5.2077
15 -14.382379 0.382E-07 0.000003 0.630E-06 0.000000 0.238E-08 6.4357
31 -14.382379 0.231E-07 0.000003 0.369E-06 0.000000 0.151E-08 7.6351
46 -14.382379 0.165E-07 0.000002 0.263E-06 0.000000 0.108E-08 8.7169
81 -14.382379 0.497E-07 0.000004 0.783E-06 0.000000 0.321E-08 11.4158
143 -14.382379 0.300E-07 0.000003 0.472E-06 0.000000 0.196E-08 12.4706
181 -14.382379 0.252E-07 0.000003 0.395E-06 0.000000 0.164E-08 13.8903
208 -14.382379 0.227E-07 0.000003 0.359E-06 0.000000 0.147E-08 15.7285
296 -14.382379 0.185E-07 0.000003 0.290E-06 0.000000 0.121E-08 16.8127
353 -14.382379 0.187E-07 0.000004 0.304E-06 0.000000 0.119E-08 18.1301
407 -14.382379 0.165E-07 0.000004 0.268E-06 0.000000 0.105E-08 19.5710
460 -14.382379 0.149E-07 0.000004 0.241E-06 0.000000 0.956E-09 20.6801
542 -14.382379 0.142E-07 0.000004 0.243E-06 0.000000 0.883E-09 22.1581
628 -14.382379 0.130E-07 0.000004 0.222E-06 0.000000 0.799E-09 23.1585
691 -14.382379 0.120E-07 0.000004 0.205E-06 0.000000 0.742E-09 24.1686
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108750 -14.382379 0.156E-08 0.000004 0.267E-07 0.000000 0.947E-10 454.5070
109032 -14.382379 0.156E-08 0.000004 0.267E-07 0.000000 0.946E-10 455.5089
109319 -14.382379 0.156E-08 0.000004 0.266E-07 0.000000 0.944E-10 456.5265
109602 -14.382379 0.155E-08 0.000004 0.266E-07 0.000000 0.941E-10 457.5358
109884 -14.382379 0.155E-08 0.000004 0.265E-07 0.000000 0.939E-10 458.5553
110170 -14.382379 0.155E-08 0.000004 0.265E-07 0.000000 0.939E-10 459.5670
110456 -14.382379 0.155E-08 0.000004 0.264E-07 0.000000 0.936E-10 460.5834
110738 -14.382379 0.154E-08 0.000004 0.264E-07 0.000000 0.935E-10 461.5874
111023 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.933E-10 462.6195
111311 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.931E-10 463.6197
111590 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.930E-10 464.6332
111871 -14.382379 0.153E-08 0.000004 0.262E-07 0.000000 0.928E-10 465.6334
112162 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.933E-10 466.6492
112444 -14.382379 0.153E-08 0.000004 0.262E-07 0.000000 0.931E-10 467.6763
112728 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.934E-10 468.6823
113010 -14.382379 0.154E-08 0.000004 0.262E-07 0.000000 0.932E-10 469.6837
113293 -14.382379 0.153E-08 0.000004 0.261E-07 0.000000 0.930E-10 470.6915
113569 -14.382379 0.154E-08 0.000004 0.262E-07 0.000000 0.934E-10 471.6992
113854 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.936E-10 472.7029
114140 -14.382379 0.154E-08 0.000004 0.262E-07 0.000000 0.934E-10 473.7095
114425 -14.382379 0.153E-08 0.000004 0.262E-07 0.000000 0.932E-10 474.7124
114696 -14.382379 0.153E-08 0.000004 0.262E-07 0.000000 0.931E-10 475.7159
114987 -14.382379 0.153E-08 0.000004 0.261E-07 0.000000 0.929E-10 476.7192
115268 -14.382379 0.153E-08 0.000004 0.261E-07 0.000000 0.927E-10 477.7232
115551 -14.382379 0.152E-08 0.000004 0.260E-07 0.000000 0.925E-10 478.7334
115836 -14.382379 0.153E-08 0.000004 0.260E-07 0.000000 0.925E-10 479.7344
116117 -14.382379 0.152E-08 0.000004 0.260E-07 0.000000 0.924E-10 480.7406
116400 -14.382379 0.152E-08 0.000004 0.259E-07 0.000000 0.922E-10 481.7429
116684 -14.382379 0.152E-08 0.000004 0.259E-07 0.000000 0.920E-10 482.7512
116970 -14.382379 0.151E-08 0.000004 0.258E-07 0.000000 0.918E-10 483.7513
117251 -14.382379 0.151E-08 0.000004 0.258E-07 0.000000 0.916E-10 484.7775
117536 -14.382379 0.151E-08 0.000004 0.257E-07 0.000000 0.914E-10 485.8002
117821 -14.382379 0.150E-08 0.000004 0.257E-07 0.000000 0.912E-10 486.8130
118101 -14.382379 0.150E-08 0.000004 0.257E-07 0.000000 0.911E-10 487.8152
118389 -14.382379 0.150E-08 0.000004 0.256E-07 0.000000 0.909E-10 488.8333
118676 -14.382379 0.150E-08 0.000004 0.257E-07 0.000000 0.914E-10 489.8334
118956 -14.382379 0.150E-08 0.000004 0.256E-07 0.000000 0.912E-10 490.8353
119242 -14.382379 0.150E-08 0.000004 0.256E-07 0.000000 0.910E-10 491.8494
119525 -14.382379 0.149E-08 0.000004 0.255E-07 0.000000 0.908E-10 492.8573
119809 -14.382379 0.149E-08 0.000004 0.255E-07 0.000000 0.906E-10 493.8643
120086 -14.382379 0.149E-08 0.000004 0.254E-07 0.000000 0.904E-10 494.8697
120329 -14.382379 0.00 0.000004 0.00 0.000000 0.00 495.7468
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.241249 GB ] [ VIRT MEM : 6.821926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13220.747125 s ] [ CPU TIME: 359959.318084 s ] <<<<< ..
* Number of generators 174402
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.241249 GB ] [ VIRT MEM : 6.821926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13220.839675 s ] [ CPU TIME: 359961.902445 s ] <<<<< ..
* Number of selectors 174402
* pt2_n_tasks_max 12
* Number of tasks 174557
* Number of fragmented tasks 37
* Number of threads for PT2 28
* Memory (Gb) 0.5708189403265714
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380264 0.111E-06 0.000010 0.179E-05 0.000000 0.134E-07 5.9374
6 -14.380264 0.124E-06 0.000009 0.186E-05 0.000000 0.109E-07 7.7070
14 -14.380264 0.991E-07 0.000008 0.160E-05 0.000000 0.710E-08 9.2971
20 -14.380264 0.118E-06 0.000009 0.214E-05 0.000000 0.662E-08 10.6312
26 -14.380264 0.990E-07 0.000010 0.179E-05 0.000000 0.557E-08 13.7204
48 -14.380264 0.650E-07 0.000009 0.114E-05 0.000000 0.398E-08 15.6061
93 -14.380264 0.624E-07 0.000011 0.120E-05 0.000000 0.354E-08 17.4878
134 -14.380264 0.490E-07 0.000011 0.897E-06 0.000000 0.300E-08 18.6247
142 -14.380264 0.481E-07 0.000011 0.868E-06 0.000000 0.302E-08 19.7714
195 -14.380264 0.389E-07 0.000011 0.685E-06 0.000000 0.249E-08 21.4468
207 -14.380264 0.371E-07 0.000011 0.650E-06 0.000000 0.239E-08 23.1754
272 -14.380264 0.306E-07 0.000010 0.531E-06 0.000000 0.198E-08 24.7721
304 -14.380264 0.284E-07 0.000010 0.486E-06 0.000000 0.188E-08 25.9887
325 -14.380264 0.270E-07 0.000010 0.461E-06 0.000000 0.178E-08 27.2689
357 -14.380264 0.254E-07 0.000010 0.432E-06 0.000000 0.168E-08 28.3420
405 -14.380264 0.235E-07 0.000010 0.396E-06 0.000000 0.155E-08 29.5013
456 -14.380264 0.236E-07 0.000010 0.392E-06 0.000000 0.155E-08 30.6310
488 -14.380264 0.225E-07 0.000010 0.376E-06 0.000000 0.148E-08 32.0224
525 -14.380264 0.217E-07 0.000010 0.360E-06 0.000000 0.144E-08 34.0782
580 -14.380264 0.202E-07 0.000010 0.333E-06 0.000000 0.135E-08 35.0836
637 -14.380264 0.189E-07 0.000010 0.311E-06 0.000000 0.127E-08 36.3036
734 -14.380264 0.179E-07 0.000010 0.299E-06 0.000000 0.119E-08 37.3036
781 -14.380264 0.175E-07 0.000010 0.292E-06 0.000000 0.116E-08 38.3398
842 -14.380264 0.166E-07 0.000010 0.276E-06 0.000000 0.110E-08 39.6497
870 -14.380264 0.171E-07 0.000010 0.281E-06 0.000000 0.113E-08 40.7370
982 -14.380264 0.162E-07 0.000010 0.272E-06 0.000000 0.107E-08 42.4902
1077 -14.380264 0.152E-07 0.000010 0.255E-06 0.000000 0.999E-09 43.7048
1131 -14.380264 0.149E-07 0.000010 0.249E-06 0.000000 0.979E-09 44.8610
1244 -14.380264 0.139E-07 0.000010 0.232E-06 0.000000 0.922E-09 46.1028
1349 -14.380264 0.172E-07 0.000011 0.303E-06 0.000000 0.105E-08 47.3756
1414 -14.380264 0.165E-07 0.000010 0.290E-06 0.000000 0.101E-08 48.6017
1511 -14.380264 0.158E-07 0.000011 0.279E-06 0.000000 0.976E-09 49.7157
1560 -14.380264 0.154E-07 0.000010 0.271E-06 0.000000 0.951E-09 50.7696
1645 -14.380264 0.149E-07 0.000010 0.261E-06 0.000000 0.924E-09 51.9059
1726 -14.380264 0.144E-07 0.000010 0.252E-06 0.000000 0.891E-09 52.9494
1847 -14.380264 0.136E-07 0.000010 0.239E-06 0.000000 0.849E-09 54.1683
1916 -14.380264 0.133E-07 0.000010 0.231E-06 0.000000 0.826E-09 55.1918
2031 -14.380264 0.127E-07 0.000010 0.220E-06 0.000000 0.792E-09 56.3290
2128 -14.380264 0.124E-07 0.000010 0.215E-06 0.000000 0.782E-09 58.0306
2314 -14.380264 0.116E-07 0.000010 0.201E-06 0.000000 0.737E-09 59.0759
2406 -14.380264 0.113E-07 0.000010 0.195E-06 0.000000 0.720E-09 60.1157
2426 -14.380264 0.113E-07 0.000010 0.194E-06 0.000000 0.716E-09 61.3240
2614 -14.380264 0.110E-07 0.000010 0.189E-06 0.000000 0.700E-09 62.7344
2787 -14.380264 0.107E-07 0.000010 0.185E-06 0.000000 0.682E-09 64.3660
2921 -14.380264 0.104E-07 0.000010 0.179E-06 0.000000 0.662E-09 65.4268
3079 -14.380264 0.101E-07 0.000010 0.174E-06 0.000000 0.642E-09 67.1964
3250 -14.380264 0.100E-07 0.000010 0.172E-06 0.000000 0.639E-09 68.3095
3384 -14.380264 0.107E-07 0.000011 0.186E-06 0.000000 0.665E-09 69.6095
3431 -14.380264 0.106E-07 0.000011 0.184E-06 0.000000 0.659E-09 70.6492
3591 -14.380264 0.103E-07 0.000011 0.180E-06 0.000000 0.639E-09 72.2657
3818 -14.380264 0.101E-07 0.000011 0.176E-06 0.000000 0.624E-09 73.5768
3921 -14.380264 0.988E-08 0.000011 0.173E-06 0.000000 0.613E-09 74.6973
4113 -14.380264 0.963E-08 0.000011 0.169E-06 0.000000 0.596E-09 75.7030
4213 -14.380264 0.946E-08 0.000011 0.166E-06 0.000000 0.586E-09 76.7724
4349 -14.380264 0.927E-08 0.000011 0.163E-06 0.000000 0.576E-09 77.7922
4506 -14.380264 0.972E-08 0.000011 0.171E-06 0.000000 0.598E-09 78.8511
4650 -14.380264 0.952E-08 0.000011 0.167E-06 0.000000 0.586E-09 79.9596
4718 -14.380264 0.941E-08 0.000011 0.165E-06 0.000000 0.579E-09 80.9672
4862 -14.380264 0.931E-08 0.000011 0.163E-06 0.000000 0.576E-09 82.0168
5022 -14.380264 0.910E-08 0.000011 0.159E-06 0.000000 0.564E-09 83.1478
5191 -14.380264 0.935E-08 0.000011 0.164E-06 0.000000 0.575E-09 84.1721
5241 -14.380264 0.931E-08 0.000011 0.163E-06 0.000000 0.572E-09 85.4090
5467 -14.380264 0.901E-08 0.000011 0.158E-06 0.000000 0.555E-09 86.4151
5561 -14.380264 0.889E-08 0.000011 0.156E-06 0.000000 0.548E-09 87.6278
5781 -14.380264 0.864E-08 0.000011 0.151E-06 0.000000 0.533E-09 88.7118
5940 -14.380264 0.881E-08 0.000011 0.155E-06 0.000000 0.539E-09 89.7403
6102 -14.380264 0.865E-08 0.000011 0.152E-06 0.000000 0.530E-09 90.7939
6229 -14.380264 0.850E-08 0.000011 0.149E-06 0.000000 0.522E-09 91.7940
6382 -14.380264 0.836E-08 0.000011 0.147E-06 0.000000 0.513E-09 92.9290
6550 -14.380264 0.887E-08 0.000011 0.155E-06 0.000000 0.545E-09 94.1248
6745 -14.380264 0.881E-08 0.000011 0.154E-06 0.000000 0.542E-09 95.2418
6887 -14.380264 0.893E-08 0.000011 0.156E-06 0.000000 0.546E-09 96.3177
6989 -14.380264 0.908E-08 0.000011 0.159E-06 0.000000 0.551E-09 97.3187
7165 -14.380264 0.893E-08 0.000011 0.157E-06 0.000000 0.542E-09 98.4279
7401 -14.380264 0.869E-08 0.000011 0.152E-06 0.000000 0.528E-09 99.5391
7572 -14.380264 0.855E-08 0.000011 0.150E-06 0.000000 0.520E-09 100.5613
7764 -14.380264 0.860E-08 0.000011 0.151E-06 0.000000 0.521E-09 101.8501
7988 -14.380264 0.846E-08 0.000011 0.148E-06 0.000000 0.516E-09 103.4518
8152 -14.380264 0.832E-08 0.000011 0.146E-06 0.000000 0.508E-09 104.5244
8327 -14.380264 0.847E-08 0.000011 0.147E-06 0.000000 0.521E-09 105.5488
8553 -14.380264 0.846E-08 0.000011 0.147E-06 0.000000 0.518E-09 106.7098
8755 -14.380264 0.848E-08 0.000011 0.148E-06 0.000000 0.518E-09 107.7512
8915 -14.380264 0.836E-08 0.000011 0.146E-06 0.000000 0.511E-09 108.7625
9105 -14.380264 0.849E-08 0.000011 0.147E-06 0.000000 0.523E-09 109.8125
9325 -14.380264 0.848E-08 0.000011 0.147E-06 0.000000 0.520E-09 110.8671
9479 -14.380264 0.838E-08 0.000011 0.145E-06 0.000000 0.514E-09 111.8671
9625 -14.380264 0.828E-08 0.000011 0.143E-06 0.000000 0.508E-09 113.2260
9879 -14.380264 0.811E-08 0.000011 0.140E-06 0.000000 0.498E-09 114.3100
10078 -14.380264 0.798E-08 0.000011 0.138E-06 0.000000 0.490E-09 115.3803
10282 -14.380264 0.784E-08 0.000011 0.135E-06 0.000000 0.482E-09 116.5643
10512 -14.380264 0.773E-08 0.000011 0.133E-06 0.000000 0.477E-09 117.5781
10715 -14.380264 0.761E-08 0.000011 0.131E-06 0.000000 0.469E-09 118.5933
10870 -14.380264 0.753E-08 0.000011 0.130E-06 0.000000 0.464E-09 119.7113
11068 -14.380264 0.744E-08 0.000011 0.129E-06 0.000000 0.459E-09 120.9271
11272 -14.380264 0.733E-08 0.000011 0.127E-06 0.000000 0.452E-09 122.0403
11481 -14.380264 0.724E-08 0.000011 0.125E-06 0.000000 0.448E-09 123.1817
11724 -14.380264 0.724E-08 0.000011 0.124E-06 0.000000 0.450E-09 124.2246
11936 -14.380264 0.714E-08 0.000011 0.122E-06 0.000000 0.443E-09 125.2246
12108 -14.380264 0.708E-08 0.000011 0.121E-06 0.000000 0.440E-09 126.3569
12350 -14.380264 0.697E-08 0.000011 0.119E-06 0.000000 0.434E-09 127.4390
12512 -14.380264 0.690E-08 0.000011 0.118E-06 0.000000 0.429E-09 128.9230
12821 -14.380264 0.676E-08 0.000011 0.116E-06 0.000000 0.421E-09 129.9480
12959 -14.380264 0.682E-08 0.000011 0.116E-06 0.000000 0.426E-09 131.2476
13269 -14.380264 0.669E-08 0.000011 0.114E-06 0.000000 0.418E-09 132.2499
13479 -14.380264 0.663E-08 0.000011 0.113E-06 0.000000 0.414E-09 133.2665
13624 -14.380264 0.657E-08 0.000011 0.112E-06 0.000000 0.411E-09 134.2680
13810 -14.380264 0.650E-08 0.000011 0.111E-06 0.000000 0.406E-09 135.3565
14049 -14.380264 0.642E-08 0.000011 0.110E-06 0.000000 0.401E-09 136.6290
14313 -14.380264 0.632E-08 0.000011 0.108E-06 0.000000 0.395E-09 137.6656
14536 -14.380264 0.624E-08 0.000011 0.107E-06 0.000000 0.391E-09 138.8464
14767 -14.380264 0.616E-08 0.000011 0.105E-06 0.000000 0.386E-09 139.8881
14990 -14.380264 0.609E-08 0.000011 0.104E-06 0.000000 0.381E-09 140.9486
15186 -14.380264 0.602E-08 0.000011 0.103E-06 0.000000 0.377E-09 141.9721
15419 -14.380264 0.595E-08 0.000011 0.101E-06 0.000000 0.373E-09 142.9925
15634 -14.380264 0.588E-08 0.000011 0.100E-06 0.000000 0.369E-09 144.0728
15826 -14.380264 0.582E-08 0.000011 0.992E-07 0.000000 0.365E-09 145.1483
16019 -14.380264 0.584E-08 0.000011 0.998E-07 0.000000 0.365E-09 146.1610
16222 -14.380264 0.578E-08 0.000011 0.987E-07 0.000000 0.362E-09 147.1812
16355 -14.380264 0.575E-08 0.000011 0.982E-07 0.000000 0.360E-09 148.4611
16665 -14.380264 0.567E-08 0.000011 0.969E-07 0.000000 0.355E-09 149.4975
16917 -14.380264 0.560E-08 0.000011 0.957E-07 0.000000 0.351E-09 150.5561
17115 -14.380264 0.555E-08 0.000011 0.948E-07 0.000000 0.348E-09 151.5764
17330 -14.380264 0.549E-08 0.000011 0.938E-07 0.000000 0.344E-09 152.5764
17535 -14.380264 0.545E-08 0.000011 0.931E-07 0.000000 0.341E-09 153.6147
17718 -14.380264 0.547E-08 0.000011 0.936E-07 0.000000 0.342E-09 154.7223
17932 -14.380264 0.542E-08 0.000011 0.929E-07 0.000000 0.339E-09 155.8063
18124 -14.380264 0.538E-08 0.000011 0.921E-07 0.000000 0.336E-09 157.1388
18424 -14.380264 0.531E-08 0.000011 0.909E-07 0.000000 0.332E-09 158.1485
18669 -14.380264 0.525E-08 0.000011 0.898E-07 0.000000 0.328E-09 159.1600
18849 -14.380264 0.521E-08 0.000011 0.891E-07 0.000000 0.326E-09 160.1909
19054 -14.380264 0.516E-08 0.000011 0.883E-07 0.000000 0.323E-09 161.2506
19299 -14.380264 0.512E-08 0.000011 0.875E-07 0.000000 0.320E-09 162.3489
19515 -14.380264 0.507E-08 0.000011 0.867E-07 0.000000 0.318E-09 163.3693
19729 -14.380264 0.514E-08 0.000011 0.883E-07 0.000000 0.320E-09 164.4388
19949 -14.380264 0.509E-08 0.000011 0.875E-07 0.000000 0.317E-09 165.4532
20172 -14.380264 0.505E-08 0.000011 0.868E-07 0.000000 0.315E-09 166.4931
20387 -14.380264 0.501E-08 0.000011 0.860E-07 0.000000 0.312E-09 167.5289
20601 -14.380264 0.497E-08 0.000011 0.855E-07 0.000000 0.310E-09 168.7921
20868 -14.380264 0.493E-08 0.000011 0.848E-07 0.000000 0.307E-09 169.8621
21103 -14.380264 0.494E-08 0.000011 0.850E-07 0.000000 0.307E-09 170.8622
21328 -14.380264 0.489E-08 0.000011 0.842E-07 0.000000 0.305E-09 171.8622
21535 -14.380264 0.485E-08 0.000011 0.835E-07 0.000000 0.302E-09 172.8715
21769 -14.380264 0.481E-08 0.000011 0.829E-07 0.000000 0.300E-09 173.9183
21996 -14.380264 0.478E-08 0.000011 0.823E-07 0.000000 0.298E-09 174.9593
22230 -14.380264 0.474E-08 0.000011 0.816E-07 0.000000 0.296E-09 175.9930
22456 -14.380264 0.470E-08 0.000011 0.809E-07 0.000000 0.293E-09 177.0146
22662 -14.380264 0.467E-08 0.000011 0.804E-07 0.000000 0.292E-09 178.2043
22897 -14.380264 0.464E-08 0.000011 0.798E-07 0.000000 0.290E-09 179.2104
23157 -14.380264 0.460E-08 0.000011 0.792E-07 0.000000 0.287E-09 180.3473
23394 -14.380264 0.458E-08 0.000011 0.788E-07 0.000000 0.286E-09 181.3760
23624 -14.380264 0.459E-08 0.000011 0.791E-07 0.000000 0.285E-09 182.3964
23856 -14.380264 0.459E-08 0.000011 0.793E-07 0.000000 0.285E-09 183.4172
24096 -14.380264 0.460E-08 0.000011 0.796E-07 0.000000 0.285E-09 184.5296
24310 -14.380264 0.457E-08 0.000011 0.790E-07 0.000000 0.283E-09 185.6128
24587 -14.380264 0.453E-08 0.000011 0.784E-07 0.000000 0.281E-09 186.6430
24819 -14.380264 0.450E-08 0.000011 0.777E-07 0.000000 0.279E-09 187.6707
24990 -14.380264 0.447E-08 0.000011 0.773E-07 0.000000 0.278E-09 188.6808
25190 -14.380264 0.445E-08 0.000011 0.768E-07 0.000000 0.276E-09 189.9068
25467 -14.380264 0.441E-08 0.000011 0.763E-07 0.000000 0.274E-09 191.0230
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========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.279552 GB ] [ VIRT MEM : 6.875431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14012.388197 s ] [ CPU TIME: 381907.170075 s ] <<<<< ..
* Number of generators 194936
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.279552 GB ] [ VIRT MEM : 6.875431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14012.484906 s ] [ CPU TIME: 381909.871684 s ] <<<<< ..
* Number of selectors 194936
* pt2_n_tasks_max 12
* Number of tasks 195135
* Number of fragmented tasks 59
* Number of threads for PT2 28
* Memory (Gb) 0.5908048179745674
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380264 0.252E-07 0.000005 0.554E-06 0.000000 0.884E-09 6.4994
7 -14.380264 0.642E-07 0.000007 0.115E-05 0.000000 0.377E-08 7.9420
11 -14.380264 0.102E-06 0.000008 0.166E-05 0.000000 0.643E-08 8.9501
14 -14.380264 0.816E-07 0.000008 0.132E-05 0.000000 0.523E-08 10.8813
28 -14.380264 0.522E-07 0.000008 0.880E-06 0.000000 0.328E-08 13.6469
39 -14.380264 0.501E-07 0.000009 0.825E-06 0.000000 0.316E-08 16.6923
53 -14.380264 0.426E-07 0.000009 0.709E-06 0.000000 0.266E-08 17.9542
87 -14.380264 0.310E-07 0.000008 0.515E-06 0.000000 0.196E-08 20.3095
134 -14.380264 0.328E-07 0.000010 0.547E-06 0.000000 0.205E-08 21.4199
153 -14.380264 0.308E-07 0.000010 0.517E-06 0.000000 0.192E-08 23.0613
166 -14.380264 0.289E-07 0.000010 0.485E-06 0.000000 0.180E-08 24.7478
226 -14.380264 0.240E-07 0.000009 0.397E-06 0.000000 0.153E-08 25.7569
238 -14.380264 0.235E-07 0.000009 0.389E-06 0.000000 0.150E-08 28.1348
289 -14.380264 0.214E-07 0.000009 0.352E-06 0.000000 0.137E-08 29.3412
321 -14.380264 0.200E-07 0.000009 0.327E-06 0.000000 0.128E-08 31.6301
395 -14.380264 0.178E-07 0.000009 0.288E-06 0.000000 0.116E-08 33.4169
455 -14.380264 0.164E-07 0.000009 0.265E-06 0.000000 0.107E-08 35.2688
514 -14.380264 0.155E-07 0.000009 0.251E-06 0.000000 0.102E-08 36.3766
576 -14.380264 0.188E-07 0.000010 0.329E-06 0.000000 0.114E-08 37.4739
624 -14.380264 0.239E-07 0.000010 0.434E-06 0.000000 0.137E-08 39.1898
774 -14.380264 0.199E-07 0.000010 0.359E-06 0.000000 0.115E-08 40.2162
781 -14.380264 0.197E-07 0.000010 0.356E-06 0.000000 0.114E-08 41.7791
858 -14.380264 0.182E-07 0.000010 0.327E-06 0.000000 0.106E-08 42.9567
907 -14.380264 0.176E-07 0.000010 0.317E-06 0.000000 0.103E-08 44.0995
953 -14.380264 0.193E-07 0.000010 0.333E-06 0.000000 0.117E-08 45.5102
1075 -14.380264 0.173E-07 0.000010 0.299E-06 0.000000 0.106E-08 46.5303
1103 -14.380264 0.170E-07 0.000010 0.293E-06 0.000000 0.103E-08 47.9202
1186 -14.380264 0.160E-07 0.000010 0.275E-06 0.000000 0.978E-09 49.0570
1245 -14.380264 0.155E-07 0.000010 0.266E-06 0.000000 0.955E-09 50.3074
1256 -14.380264 0.155E-07 0.000010 0.266E-06 0.000000 0.956E-09 51.9694
1418 -14.380264 0.143E-07 0.000010 0.243E-06 0.000000 0.882E-09 53.3133
1542 -14.380264 0.134E-07 0.000010 0.227E-06 0.000000 0.827E-09 55.0257
1725 -14.380264 0.130E-07 0.000010 0.223E-06 0.000000 0.794E-09 56.2695
1778 -14.380264 0.126E-07 0.000010 0.217E-06 0.000000 0.775E-09 57.5601
1871 -14.380264 0.123E-07 0.000010 0.212E-06 0.000000 0.749E-09 58.9914
1957 -14.380264 0.120E-07 0.000010 0.208E-06 0.000000 0.730E-09 60.0720
2057 -14.380264 0.115E-07 0.000010 0.200E-06 0.000000 0.702E-09 61.2763
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180065 -14.380264 0.137E-08 0.000010 0.237E-07 0.000000 0.835E-10 939.5651
180289 -14.380264 0.136E-08 0.000010 0.237E-07 0.000000 0.834E-10 940.5837
180502 -14.380264 0.136E-08 0.000010 0.237E-07 0.000000 0.833E-10 941.5947
180734 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.833E-10 942.6041
180956 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.833E-10 943.6051
181176 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.833E-10 944.6084
181396 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.832E-10 945.6091
181611 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.831E-10 946.6120
181833 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.831E-10 947.6196
182054 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.830E-10 948.6265
182272 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.829E-10 949.6270
182493 -14.380264 0.136E-08 0.000010 0.235E-07 0.000000 0.828E-10 950.6310
182713 -14.380264 0.135E-08 0.000010 0.235E-07 0.000000 0.828E-10 951.6319
182933 -14.380264 0.135E-08 0.000010 0.235E-07 0.000000 0.827E-10 952.6452
183155 -14.380264 0.135E-08 0.000010 0.235E-07 0.000000 0.827E-10 953.6496
183372 -14.380264 0.135E-08 0.000010 0.235E-07 0.000000 0.826E-10 954.6807
183603 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.825E-10 955.6828
183820 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.825E-10 956.6876
184040 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.824E-10 957.6959
184263 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.823E-10 958.6966
184484 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.823E-10 959.7092
184706 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.822E-10 960.7186
184928 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.821E-10 961.7363
185146 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.820E-10 962.7438
185369 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.820E-10 963.7506
185592 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.820E-10 964.7620
185814 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.819E-10 965.7670
186033 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.819E-10 966.7727
186244 -14.380264 0.134E-08 0.000010 0.232E-07 0.000000 0.818E-10 967.7859
186473 -14.380264 0.134E-08 0.000010 0.232E-07 0.000000 0.817E-10 968.7932
186694 -14.380264 0.134E-08 0.000010 0.232E-07 0.000000 0.817E-10 969.8000
186917 -14.380264 0.134E-08 0.000010 0.232E-07 0.000000 0.816E-10 970.8132
187138 -14.380264 0.133E-08 0.000010 0.232E-07 0.000000 0.815E-10 971.8178
187352 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.815E-10 972.8204
187577 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.814E-10 973.8209
187797 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.813E-10 974.8230
188018 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.812E-10 975.8274
188230 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.812E-10 976.8626
188465 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.812E-10 977.8686
188681 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.811E-10 978.8737
188898 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.810E-10 979.8819
189122 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.810E-10 980.8853
189343 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.811E-10 981.8866
189563 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.810E-10 982.8972
189782 -14.380264 0.132E-08 0.000010 0.230E-07 0.000000 0.810E-10 983.9030
190005 -14.380264 0.132E-08 0.000010 0.230E-07 0.000000 0.809E-10 984.9105
190223 -14.380264 0.132E-08 0.000010 0.230E-07 0.000000 0.810E-10 985.9126
190443 -14.380264 0.132E-08 0.000010 0.230E-07 0.000000 0.809E-10 986.9244
190663 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.809E-10 987.9281
190881 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.808E-10 988.9357
191104 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.808E-10 989.9419
191312 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.807E-10 990.9526
191548 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.807E-10 991.9548
191769 -14.380264 0.132E-08 0.000010 0.228E-07 0.000000 0.806E-10 992.9595
191988 -14.380264 0.132E-08 0.000010 0.228E-07 0.000000 0.805E-10 993.9963
192209 -14.380264 0.132E-08 0.000010 0.228E-07 0.000000 0.805E-10 995.0352
192442 -14.380264 0.132E-08 0.000010 0.228E-07 0.000000 0.804E-10 996.0414
192664 -14.380264 0.131E-08 0.000010 0.228E-07 0.000000 0.804E-10 997.0530
192884 -14.380264 0.131E-08 0.000010 0.228E-07 0.000000 0.803E-10 998.0584
193105 -14.380264 0.131E-08 0.000010 0.228E-07 0.000000 0.802E-10 999.0641
193322 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.802E-10 1000.0652
193545 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.801E-10 1001.0746
193766 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.801E-10 1002.0864
193985 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.800E-10 1003.0922
194208 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.799E-10 1004.1117
194428 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.799E-10 1005.1197
194611 -14.380264 0.00 0.000010 0.00 0.000000 0.00 1005.9460
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.334682 GB ] [ VIRT MEM : 6.921154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15019.287609 s ] [ CPU TIME: 409872.308384 s ] <<<<< ..
* Number of generators 188201
* Number of comb teeth 3
.. >>>>> [ RES MEM : 4.334682 GB ] [ VIRT MEM : 6.921154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15019.384463 s ] [ CPU TIME: 409875.014050 s ] <<<<< ..
* Number of selectors 188201
* pt2_n_tasks_max 12
* Number of tasks 188360
* Number of fragmented tasks 39
* Number of threads for PT2 28
* Memory (Gb) 0.5842495980486274
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -14.380264 0.185E-06 0.000007 0.157E-05 0.000000 0.215E-07 6.3083
6 -14.380264 0.136E-06 0.000009 0.183E-05 0.000000 0.115E-07 7.9548
15 -14.380264 0.836E-07 0.000008 0.121E-05 0.000000 0.661E-08 10.0430
21 -14.380264 0.731E-07 0.000009 0.123E-05 0.000000 0.480E-08 11.6516
28 -14.380264 0.693E-07 0.000009 0.119E-05 0.000000 0.435E-08 15.1538
50 -14.380264 0.555E-07 0.000009 0.912E-06 0.000000 0.368E-08 17.2011
92 -14.380264 0.418E-07 0.000009 0.654E-06 0.000000 0.294E-08 18.6291
104 -14.380264 0.379E-07 0.000009 0.589E-06 0.000000 0.273E-08 19.9511
162 -14.380264 0.317E-07 0.000009 0.504E-06 0.000000 0.219E-08 21.9612
192 -14.380264 0.293E-07 0.000009 0.461E-06 0.000000 0.206E-08 22.9838
216 -14.380264 0.281E-07 0.000009 0.436E-06 0.000000 0.201E-08 25.3866
268 -14.380264 0.243E-07 0.000009 0.376E-06 0.000000 0.174E-08 26.3915
306 -14.380264 0.234E-07 0.000009 0.368E-06 0.000000 0.165E-08 27.5872
327 -14.380264 0.227E-07 0.000009 0.356E-06 0.000000 0.159E-08 28.7133
334 -14.380264 0.253E-07 0.000010 0.408E-06 0.000000 0.170E-08 29.9510
417 -14.380264 0.219E-07 0.000009 0.351E-06 0.000000 0.149E-08 32.1785
475 -14.380264 0.200E-07 0.000009 0.318E-06 0.000000 0.137E-08 33.2452
507 -14.380264 0.191E-07 0.000009 0.304E-06 0.000000 0.131E-08 34.7746
544 -14.380264 0.182E-07 0.000009 0.292E-06 0.000000 0.125E-08 35.8517
545 -14.380264 0.182E-07 0.000009 0.292E-06 0.000000 0.124E-08 37.1605
605 -14.380264 0.174E-07 0.000009 0.279E-06 0.000000 0.119E-08 38.3809
661 -14.380264 0.167E-07 0.000009 0.271E-06 0.000000 0.113E-08 39.6549
789 -14.380264 0.213E-07 0.000010 0.379E-06 0.000000 0.129E-08 41.0089
840 -14.380264 0.202E-07 0.000010 0.359E-06 0.000000 0.123E-08 42.3568
901 -14.380264 0.191E-07 0.000010 0.338E-06 0.000000 0.117E-08 43.6104
945 -14.380264 0.245E-07 0.000010 0.441E-06 0.000000 0.143E-08 44.7827
1024 -14.380264 0.231E-07 0.000010 0.418E-06 0.000000 0.135E-08 46.4646
1109 -14.380264 0.216E-07 0.000010 0.389E-06 0.000000 0.127E-08 47.4904
1186 -14.380264 0.206E-07 0.000010 0.370E-06 0.000000 0.121E-08 48.5495
1241 -14.380264 0.199E-07 0.000010 0.357E-06 0.000000 0.117E-08 49.5761
1274 -14.380264 0.194E-07 0.000010 0.348E-06 0.000000 0.115E-08 50.9419
1430 -14.380264 0.177E-07 0.000010 0.317E-06 0.000000 0.105E-08 51.9665
1483 -14.380264 0.174E-07 0.000010 0.312E-06 0.000000 0.103E-08 53.2544
1558 -14.380264 0.170E-07 0.000010 0.303E-06 0.000000 0.102E-08 54.5331
1682 -14.380264 0.163E-07 0.000010 0.291E-06 0.000000 0.977E-09 56.1069
1753 -14.380264 0.157E-07 0.000010 0.281E-06 0.000000 0.945E-09 57.1081
1832 -14.380264 0.153E-07 0.000010 0.273E-06 0.000000 0.919E-09 58.3007
1928 -14.380264 0.159E-07 0.000010 0.287E-06 0.000000 0.941E-09 59.4472
2062 -14.380264 0.152E-07 0.000010 0.273E-06 0.000000 0.900E-09 60.5935
2158 -14.380264 0.148E-07 0.000010 0.266E-06 0.000000 0.879E-09 61.5947
2228 -14.380264 0.144E-07 0.000010 0.259E-06 0.000000 0.859E-09 62.8305
2338 -14.380264 0.148E-07 0.000010 0.268E-06 0.000000 0.873E-09 64.6216
2471 -14.380264 0.143E-07 0.000010 0.257E-06 0.000000 0.847E-09 65.7288
2592 -14.380264 0.137E-07 0.000010 0.247E-06 0.000000 0.815E-09 67.0063
2668 -14.380264 0.134E-07 0.000010 0.240E-06 0.000000 0.799E-09 68.4762
2869 -14.380264 0.134E-07 0.000010 0.241E-06 0.000000 0.791E-09 70.1102
3030 -14.380264 0.130E-07 0.000010 0.233E-06 0.000000 0.776E-09 71.1861
3103 -14.380264 0.128E-07 0.000010 0.228E-06 0.000000 0.761E-09 72.2752
3199 -14.380264 0.125E-07 0.000010 0.223E-06 0.000000 0.745E-09 73.7223
3348 -14.380264 0.120E-07 0.000010 0.214E-06 0.000000 0.719E-09 75.2156
3534 -14.380264 0.116E-07 0.000010 0.206E-06 0.000000 0.703E-09 76.3774
3662 -14.380264 0.114E-07 0.000010 0.201E-06 0.000000 0.687E-09 77.3778
3673 -14.380264 0.114E-07 0.000010 0.201E-06 0.000000 0.686E-09 78.5544
3823 -14.380264 0.110E-07 0.000010 0.194E-06 0.000000 0.666E-09 79.7649
3978 -14.380264 0.106E-07 0.000010 0.188E-06 0.000000 0.647E-09 81.4932
4187 -14.380264 0.102E-07 0.000010 0.180E-06 0.000000 0.622E-09 83.1783
4370 -14.380264 0.996E-08 0.000010 0.175E-06 0.000000 0.606E-09 84.2107
4474 -14.380264 0.981E-08 0.000010 0.173E-06 0.000000 0.598E-09 85.3403
4618 -14.380264 0.972E-08 0.000010 0.171E-06 0.000000 0.591E-09 86.3553
4702 -14.380264 0.958E-08 0.000010 0.169E-06 0.000000 0.583E-09 87.3591
4869 -14.380264 0.983E-08 0.000010 0.174E-06 0.000000 0.593E-09 88.4017
4973 -14.380264 0.102E-07 0.000010 0.177E-06 0.000000 0.622E-09 89.4280
5080 -14.380264 0.102E-07 0.000010 0.177E-06 0.000000 0.625E-09 90.6248
5200 -14.380264 0.100E-07 0.000010 0.174E-06 0.000000 0.614E-09 91.6522
5366 -14.380264 0.978E-08 0.000010 0.170E-06 0.000000 0.600E-09 92.6727
5492 -14.380264 0.963E-08 0.000010 0.167E-06 0.000000 0.591E-09 93.7381
5619 -14.380264 0.954E-08 0.000010 0.166E-06 0.000000 0.584E-09 95.0034
5773 -14.380264 0.936E-08 0.000010 0.163E-06 0.000000 0.574E-09 96.1986
5934 -14.380264 0.102E-07 0.000010 0.177E-06 0.000000 0.625E-09 97.3857
6004 -14.380264 0.101E-07 0.000010 0.176E-06 0.000000 0.620E-09 98.4649
6221 -14.380264 0.105E-07 0.000011 0.184E-06 0.000000 0.635E-09 99.4653
6361 -14.380264 0.103E-07 0.000011 0.180E-06 0.000000 0.623E-09 100.4712
6459 -14.380264 0.102E-07 0.000011 0.178E-06 0.000000 0.615E-09 101.5025
6629 -14.380264 0.996E-08 0.000011 0.174E-06 0.000000 0.603E-09 102.5672
6699 -14.380264 0.987E-08 0.000010 0.172E-06 0.000000 0.598E-09 103.8226
6909 -14.380264 0.992E-08 0.000011 0.171E-06 0.000000 0.607E-09 104.8249
7067 -14.380264 0.974E-08 0.000010 0.168E-06 0.000000 0.597E-09 105.9371
7232 -14.380264 0.956E-08 0.000010 0.165E-06 0.000000 0.585E-09 106.9411
7358 -14.380264 0.943E-08 0.000010 0.163E-06 0.000000 0.577E-09 107.9582
7513 -14.380264 0.933E-08 0.000011 0.161E-06 0.000000 0.570E-09 109.5405
7749 -14.380264 0.933E-08 0.000011 0.160E-06 0.000000 0.574E-09 110.5535
7800 -14.380264 0.928E-08 0.000011 0.159E-06 0.000000 0.571E-09 111.7515
8032 -14.380264 0.905E-08 0.000011 0.156E-06 0.000000 0.557E-09 112.7899
8232 -14.380264 0.890E-08 0.000011 0.153E-06 0.000000 0.548E-09 113.9003
8365 -14.380264 0.898E-08 0.000011 0.153E-06 0.000000 0.556E-09 115.0325
8580 -14.380264 0.879E-08 0.000011 0.150E-06 0.000000 0.544E-09 116.6977
8739 -14.380264 0.865E-08 0.000011 0.148E-06 0.000000 0.536E-09 117.8137
8922 -14.380264 0.849E-08 0.000010 0.145E-06 0.000000 0.526E-09 119.0309
9158 -14.380264 0.847E-08 0.000011 0.145E-06 0.000000 0.523E-09 120.2626
9358 -14.380264 0.831E-08 0.000010 0.142E-06 0.000000 0.514E-09 121.3376
9518 -14.380264 0.819E-08 0.000010 0.140E-06 0.000000 0.506E-09 122.5255
9719 -14.380264 0.805E-08 0.000010 0.138E-06 0.000000 0.498E-09 123.5430
9847 -14.380264 0.796E-08 0.000010 0.136E-06 0.000000 0.492E-09 124.5718
10049 -14.380264 0.783E-08 0.000010 0.134E-06 0.000000 0.484E-09 125.6182
10209 -14.380264 0.773E-08 0.000010 0.132E-06 0.000000 0.478E-09 126.6426
10347 -14.380264 0.768E-08 0.000010 0.131E-06 0.000000 0.476E-09 128.0994
10583 -14.380264 0.768E-08 0.000010 0.132E-06 0.000000 0.474E-09 129.0994
10724 -14.380264 0.777E-08 0.000011 0.133E-06 0.000000 0.481E-09 130.1501
10938 -14.380264 0.772E-08 0.000011 0.132E-06 0.000000 0.477E-09 131.2015
11097 -14.380264 0.763E-08 0.000011 0.131E-06 0.000000 0.471E-09 132.2592
11309 -14.380264 0.762E-08 0.000011 0.131E-06 0.000000 0.469E-09 133.3320
11487 -14.380264 0.760E-08 0.000011 0.131E-06 0.000000 0.467E-09 134.4360
11685 -14.380264 0.751E-08 0.000011 0.129E-06 0.000000 0.461E-09 135.4716
11822 -14.380264 0.747E-08 0.000011 0.129E-06 0.000000 0.458E-09 136.8727
12072 -14.380264 0.742E-08 0.000011 0.128E-06 0.000000 0.455E-09 137.9622
12259 -14.380264 0.743E-08 0.000011 0.129E-06 0.000000 0.454E-09 139.0072
12421 -14.380264 0.735E-08 0.000011 0.127E-06 0.000000 0.449E-09 140.0310
12588 -14.380264 0.727E-08 0.000011 0.126E-06 0.000000 0.444E-09 141.0665
12765 -14.380264 0.731E-08 0.000011 0.127E-06 0.000000 0.446E-09 142.0872
12943 -14.380264 0.723E-08 0.000011 0.125E-06 0.000000 0.441E-09 143.1259
13116 -14.380264 0.714E-08 0.000011 0.124E-06 0.000000 0.436E-09 144.3086
13347 -14.380264 0.714E-08 0.000011 0.123E-06 0.000000 0.437E-09 145.3849
13425 -14.380264 0.711E-08 0.000011 0.123E-06 0.000000 0.435E-09 146.4450
13698 -14.380264 0.701E-08 0.000011 0.121E-06 0.000000 0.429E-09 147.4954
13818 -14.380264 0.696E-08 0.000011 0.120E-06 0.000000 0.426E-09 148.7961
14066 -14.380264 0.686E-08 0.000011 0.119E-06 0.000000 0.420E-09 149.8009
14280 -14.380264 0.678E-08 0.000011 0.117E-06 0.000000 0.415E-09 150.8831
14467 -14.380264 0.671E-08 0.000011 0.116E-06 0.000000 0.411E-09 151.9999
14665 -14.380264 0.663E-08 0.000011 0.115E-06 0.000000 0.406E-09 153.0793
14878 -14.380264 0.655E-08 0.000011 0.113E-06 0.000000 0.402E-09 154.1948
15056 -14.380264 0.648E-08 0.000011 0.112E-06 0.000000 0.398E-09 155.2298
15251 -14.380264 0.642E-08 0.000011 0.111E-06 0.000000 0.394E-09 156.2516
15464 -14.380264 0.637E-08 0.000011 0.110E-06 0.000000 0.391E-09 157.3870
15596 -14.380264 0.633E-08 0.000011 0.109E-06 0.000000 0.388E-09 158.6852
15876 -14.380264 0.633E-08 0.000011 0.109E-06 0.000000 0.390E-09 159.8291
16109 -14.380264 0.626E-08 0.000011 0.108E-06 0.000000 0.385E-09 160.9096
16305 -14.380264 0.626E-08 0.000011 0.108E-06 0.000000 0.385E-09 161.9558
16501 -14.380264 0.620E-08 0.000011 0.107E-06 0.000000 0.381E-09 163.0531
16707 -14.380264 0.614E-08 0.000011 0.106E-06 0.000000 0.377E-09 164.3083
16929 -14.380264 0.609E-08 0.000011 0.105E-06 0.000000 0.374E-09 165.3949
17113 -14.380264 0.604E-08 0.000011 0.104E-06 0.000000 0.371E-09 166.3950
17298 -14.380264 0.599E-08 0.000011 0.104E-06 0.000000 0.368E-09 167.4128
17476 -14.380264 0.594E-08 0.000011 0.103E-06 0.000000 0.365E-09 168.4642
17541 -14.380264 0.592E-08 0.000011 0.102E-06 0.000000 0.364E-09 169.4895
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159389 -14.380264 0.179E-08 0.000010 0.307E-07 0.000000 0.111E-09 818.4516
159619 -14.380264 0.179E-08 0.000010 0.307E-07 0.000000 0.111E-09 819.4529
159843 -14.380264 0.178E-08 0.000010 0.307E-07 0.000000 0.111E-09 820.4587
160071 -14.380264 0.178E-08 0.000010 0.306E-07 0.000000 0.111E-09 821.4787
160296 -14.380264 0.178E-08 0.000010 0.306E-07 0.000000 0.111E-09 822.5139
160535 -14.380264 0.178E-08 0.000010 0.306E-07 0.000000 0.111E-09 823.5173
160762 -14.380264 0.178E-08 0.000010 0.305E-07 0.000000 0.111E-09 824.5208
160983 -14.380264 0.178E-08 0.000010 0.305E-07 0.000000 0.110E-09 825.5290
161210 -14.380264 0.177E-08 0.000010 0.305E-07 0.000000 0.110E-09 826.5355
161435 -14.380264 0.177E-08 0.000010 0.304E-07 0.000000 0.110E-09 827.5355
161666 -14.380264 0.177E-08 0.000010 0.304E-07 0.000000 0.110E-09 828.5509
161897 -14.380264 0.177E-08 0.000010 0.304E-07 0.000000 0.110E-09 829.5602
162124 -14.380264 0.177E-08 0.000010 0.304E-07 0.000000 0.110E-09 830.5726
162353 -14.380264 0.177E-08 0.000010 0.304E-07 0.000000 0.110E-09 831.5738
162580 -14.380264 0.177E-08 0.000010 0.304E-07 0.000000 0.110E-09 832.5783
162806 -14.380264 0.176E-08 0.000010 0.303E-07 0.000000 0.110E-09 833.5839
163036 -14.380264 0.176E-08 0.000010 0.303E-07 0.000000 0.110E-09 834.6001
163262 -14.380264 0.176E-08 0.000010 0.303E-07 0.000000 0.110E-09 835.6193
163492 -14.380264 0.176E-08 0.000010 0.302E-07 0.000000 0.109E-09 836.6363
163710 -14.380264 0.176E-08 0.000010 0.302E-07 0.000000 0.109E-09 837.6419
163951 -14.380264 0.176E-08 0.000010 0.302E-07 0.000000 0.109E-09 838.6440
164173 -14.380264 0.175E-08 0.000010 0.301E-07 0.000000 0.109E-09 839.6468
164404 -14.380264 0.175E-08 0.000010 0.301E-07 0.000000 0.109E-09 840.6476
164630 -14.380264 0.175E-08 0.000010 0.301E-07 0.000000 0.109E-09 841.6635
164862 -14.380264 0.175E-08 0.000010 0.300E-07 0.000000 0.109E-09 842.6715
165091 -14.380264 0.175E-08 0.000010 0.300E-07 0.000000 0.109E-09 843.6767
165318 -14.380264 0.174E-08 0.000010 0.300E-07 0.000000 0.109E-09 844.7627
165557 -14.380264 0.174E-08 0.000010 0.299E-07 0.000000 0.108E-09 845.7831
165791 -14.380264 0.174E-08 0.000010 0.299E-07 0.000000 0.108E-09 846.7876
166019 -14.380264 0.174E-08 0.000010 0.299E-07 0.000000 0.108E-09 847.7933
166247 -14.380264 0.174E-08 0.000010 0.299E-07 0.000000 0.108E-09 848.8045
166467 -14.380264 0.174E-08 0.000010 0.299E-07 0.000000 0.108E-09 849.8091
166701 -14.380264 0.174E-08 0.000010 0.298E-07 0.000000 0.108E-09 850.8095
166928 -14.380264 0.173E-08 0.000010 0.298E-07 0.000000 0.108E-09 851.8126
167151 -14.380264 0.173E-08 0.000010 0.298E-07 0.000000 0.108E-09 852.8160
167380 -14.380264 0.173E-08 0.000010 0.297E-07 0.000000 0.108E-09 853.8226
167606 -14.380264 0.173E-08 0.000010 0.297E-07 0.000000 0.108E-09 854.8252
167832 -14.380264 0.173E-08 0.000010 0.297E-07 0.000000 0.108E-09 855.8295
168061 -14.380264 0.173E-08 0.000010 0.297E-07 0.000000 0.107E-09 856.8376
168286 -14.380264 0.172E-08 0.000010 0.296E-07 0.000000 0.107E-09 857.8458
168509 -14.380264 0.172E-08 0.000010 0.296E-07 0.000000 0.107E-09 858.8545
168743 -14.380264 0.172E-08 0.000010 0.296E-07 0.000000 0.107E-09 859.8574
168970 -14.380264 0.172E-08 0.000010 0.295E-07 0.000000 0.107E-09 860.8600
169193 -14.380264 0.172E-08 0.000010 0.295E-07 0.000000 0.107E-09 861.8668
169421 -14.380264 0.172E-08 0.000010 0.295E-07 0.000000 0.107E-09 862.8669
169643 -14.380264 0.171E-08 0.000010 0.295E-07 0.000000 0.107E-09 863.9001
169881 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 864.9059
170108 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 865.9200
170332 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 866.9636
170575 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 867.9648
170802 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.106E-09 868.9764
171027 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 869.9953
171254 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 871.0009
171480 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.106E-09 872.0010
171711 -14.380264 0.171E-08 0.000010 0.293E-07 0.000000 0.106E-09 873.0025
171935 -14.380264 0.171E-08 0.000010 0.293E-07 0.000000 0.106E-09 874.0175
172163 -14.380264 0.170E-08 0.000010 0.293E-07 0.000000 0.106E-09 875.0183
172389 -14.380264 0.171E-08 0.000010 0.293E-07 0.000000 0.106E-09 876.0216
172619 -14.380264 0.170E-08 0.000010 0.292E-07 0.000000 0.106E-09 877.0336
172846 -14.380264 0.170E-08 0.000010 0.292E-07 0.000000 0.106E-09 878.0342
173072 -14.380264 0.170E-08 0.000010 0.292E-07 0.000000 0.106E-09 879.0424
173298 -14.380264 0.170E-08 0.000010 0.292E-07 0.000000 0.106E-09 880.0620
173531 -14.380264 0.170E-08 0.000010 0.291E-07 0.000000 0.106E-09 881.0622
173744 -14.380264 0.170E-08 0.000010 0.291E-07 0.000000 0.106E-09 882.0991
173991 -14.380264 0.169E-08 0.000010 0.291E-07 0.000000 0.106E-09 883.1096
174219 -14.380264 0.169E-08 0.000010 0.290E-07 0.000000 0.106E-09 884.1187
174444 -14.380264 0.169E-08 0.000010 0.290E-07 0.000000 0.105E-09 885.1191
174671 -14.380264 0.169E-08 0.000010 0.290E-07 0.000000 0.105E-09 886.1204
174897 -14.380264 0.169E-08 0.000010 0.290E-07 0.000000 0.105E-09 887.1214
175116 -14.380264 0.169E-08 0.000010 0.289E-07 0.000000 0.105E-09 888.1246
175347 -14.380264 0.168E-08 0.000010 0.289E-07 0.000000 0.105E-09 889.1254
175578 -14.380264 0.168E-08 0.000010 0.289E-07 0.000000 0.105E-09 890.1350
175802 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.105E-09 891.1362
176032 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.105E-09 892.1549
176262 -14.380264 0.168E-08 0.000010 0.289E-07 0.000000 0.105E-09 893.1630
176485 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.105E-09 894.2193
176730 -14.380264 0.168E-08 0.000010 0.289E-07 0.000000 0.105E-09 895.2221
176954 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.105E-09 896.2227
177172 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.104E-09 897.2570
177414 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.104E-09 898.2644
177641 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 899.2948
177872 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 900.3074
178106 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 901.3132
178330 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 902.3135
178557 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 903.3469
178786 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 904.3469
179011 -14.380264 0.167E-08 0.000010 0.286E-07 0.000000 0.104E-09 905.3579
179249 -14.380264 0.167E-08 0.000010 0.286E-07 0.000000 0.104E-09 906.3709
179478 -14.380264 0.167E-08 0.000010 0.286E-07 0.000000 0.104E-09 907.3771
179698 -14.380264 0.167E-08 0.000010 0.286E-07 0.000000 0.104E-09 908.3779
179927 -14.380264 0.166E-08 0.000010 0.286E-07 0.000000 0.104E-09 909.3914
180156 -14.380264 0.166E-08 0.000010 0.286E-07 0.000000 0.104E-09 910.4009
180377 -14.380264 0.166E-08 0.000010 0.285E-07 0.000000 0.103E-09 911.4138
180604 -14.380264 0.166E-08 0.000010 0.285E-07 0.000000 0.103E-09 912.4233
180837 -14.380264 0.166E-08 0.000010 0.285E-07 0.000000 0.103E-09 913.4278
181062 -14.380264 0.166E-08 0.000010 0.284E-07 0.000000 0.103E-09 914.4331
181291 -14.380264 0.165E-08 0.000010 0.284E-07 0.000000 0.103E-09 915.4362
181522 -14.380264 0.165E-08 0.000010 0.284E-07 0.000000 0.103E-09 916.4382
181748 -14.380264 0.165E-08 0.000010 0.284E-07 0.000000 0.103E-09 917.4416
181972 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 918.4430
182201 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 919.4464
182417 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 920.4593
182652 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.103E-09 921.5218
182891 -14.380264 0.165E-08 0.000010 0.282E-07 0.000000 0.103E-09 922.5256
183117 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 923.5449
183353 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 924.5515
183576 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 925.5712
183805 -14.380264 0.164E-08 0.000010 0.283E-07 0.000000 0.102E-09 926.6013
184047 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 927.6026
184262 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 928.6048
184496 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 929.6071
184722 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 930.6561
184948 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 931.6644
185189 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 932.6764
185418 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 933.6906
185644 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 934.7013
185872 -14.380264 0.163E-08 0.000010 0.281E-07 0.000000 0.102E-09 935.7035
186102 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 936.7090
186312 -14.380264 0.163E-08 0.000010 0.281E-07 0.000000 0.102E-09 937.7091
186558 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 938.7264
186785 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 939.7380
187017 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 940.7390
187240 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 941.7402
187472 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 942.7768
187701 -14.380264 0.163E-08 0.000010 0.279E-07 0.000000 0.101E-09 943.7782
187917 -14.380264 0.163E-08 0.000010 0.279E-07 0.000000 0.101E-09 944.7856
187961 -14.380264 0.00 0.000010 0.00 0.000000 0.00 944.9385
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.561295221169092E-008 -6.459809848343439E-011 2.114902584901746E-010
8.063440971334435E-013 -5.910433191159802E-009 8.597582228377011E-011
-1.025411484765721E-009 4.205638030043876E-011 -4.672170944408743E-012
1.380661177626345E-011
-6.459809848343439E-011 4.035657999787881E-008 2.634489690409290E-010
-3.098469717928217E-013 -1.511640274230495E-010 -7.997287975481253E-009
3.507001814545557E-010 -2.311290032152427E-012 2.739050246358038E-010
-7.851617746054659E-012
2.114902584901746E-010 2.634489690409290E-010 3.633008495641902E-008
9.494135026253934E-014 9.165360725106560E-010 -4.778435655521862E-010
-5.874254899282552E-009 5.880031923172940E-012 1.600740078912714E-011
-5.584291893928053E-012
8.063440971334435E-013 -3.098469717928217E-013 9.494135026253934E-014
2.348346639568824E-008 -6.951341852498159E-010 -3.311316694659191E-015
-4.989395101814328E-010 7.222555235460883E-013 -2.270886966003053E-011
6.644076981115073E-012
-5.910433191159802E-009 -1.511640274230495E-010 9.165360725106560E-010
-6.951341852498159E-010 1.692508493315118E-008 7.913224006775643E-012
6.105716208814669E-011 5.776759264883599E-013 5.978740753372586E-012
-9.796728044551732E-013
8.597582228377011E-011 -7.997287975481253E-009 -4.778435655521862E-010
-3.311316694659191E-015 7.913224006775643E-012 1.753810096555418E-008
-3.120247179658435E-012 -1.067210570722978E-010 -1.817466873796713E-010
-2.490779228659075E-009
-1.025411484765721E-009 3.507001814545557E-010 -5.874254899282552E-009
-4.989395101814328E-010 6.105716208814669E-011 -3.120247179658435E-012
1.717635201666088E-008 -4.101500924556762E-012 1.517922950434512E-011
-1.956990749571628E-012
4.205638030043876E-011 -2.311290032152427E-012 5.880031923172940E-012
7.222555235460883E-013 5.776759264883599E-013 -1.067210570722978E-010
-4.101500924556762E-012 4.942953119193967E-008 2.330120897025583E-010
-1.322520502309861E-010
-4.672170944408743E-012 2.739050246358038E-010 1.600740078912714E-011
-2.270886966003053E-011 5.978740753372586E-012 -1.817466873796713E-010
1.517922950434512E-011 2.330120897025583E-010 4.486415668026653E-008
3.564615673579377E-010
1.380661177626345E-011 -7.851617746054659E-012 -5.584291893928053E-012
6.644076981115073E-012 -9.796728044551732E-013 -2.490779228659075E-009
-1.956990749571628E-012 -1.322520502309861E-010 3.564615673579377E-010
4.803351743073461E-008
-------
.. >>>>> [ RES MEM : 4.390839 GB ] [ VIRT MEM : 6.985996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15965.254478 s ] [ CPU TIME: 436130.827230 s ] <<<<< ..
* Number of generators 480387
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009552 1.009637 1.013863 1.014053
1.000369 1.000000 1.000368 1.007267 1.017871
1.017330
.. >>>>> [ RES MEM : 4.394413 GB ] [ VIRT MEM : 6.982090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15965.291213 s ] [ CPU TIME: 436131.836079 s ] <<<<< ..
* Number of selectors 480387
* pt2_n_tasks_max 12
Using 1/c_max^2 weight in selection
# Total weight 1.009552 1.009637 1.013863 1.014053
1.000369 1.000000 1.000368 1.007267 1.017871
1.017330
Summary at N_det = 573277
-----------------------------------
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
# E -14.55180587 -14.55180578 -14.55180580 -14.41463163 -14.38237896 -14.38237880 -14.38237865 -14.38026350 -14.38026352 -14.38026345
# Excit. (au) 0.00000000 0.00000009 0.00000007 0.13717424 0.16942691 0.16942707 0.16942722 0.17154237 0.17154235 0.17154241
# Excit. (eV) 0.00000000 0.00000236 0.00000186 3.73270261 4.61034284 4.61034721 4.61035118 4.66790758 4.66790703 4.66790867
# PT2 -0.00000052 0.00000000 -0.00000058 0.00000000 -0.00000053 0.00000000 -0.00000035 0.00000000 -0.00000025 0.00000000 -0.00000026 0.00000000 -0.00000025 0.00000000 -0.00000070 0.00000000 -0.00000065 0.00000000 -0.00000068 0.00000000
# rPT2 -0.00000052 0.00000000 -0.00000058 0.00000000 -0.00000053 0.00000000 -0.00000035 0.00000000 -0.00000025 0.00000000 -0.00000026 0.00000000 -0.00000025 0.00000000 -0.00000070 0.00000000 -0.00000065 0.00000000 -0.00000068 0.00000000
#
# E+PT2 -14.55180639 0.00000000 -14.55180636 0.00000000 -14.55180633 0.00000000 -14.41463198 0.00000000 -14.38237921 0.00000000 -14.38237906 0.00000000 -14.38237891 0.00000000 -14.38026420 0.00000000 -14.38026416 0.00000000 -14.38026414 0.00000000
# E+rPT2 -14.55180639 0.00000000 -14.55180636 0.00000000 -14.55180633 0.00000000 -14.41463198 0.00000000 -14.38237921 0.00000000 -14.38237906 0.00000000 -14.38237891 0.00000000 -14.38026420 0.00000000 -14.38026416 0.00000000 -14.38026414 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.00000003 0.00000000 0.00000006 0.00000000 0.13717441 0.00000000 0.16942718 0.00000000 0.16942734 0.00000000 0.16942749 0.00000000 0.17154220 0.00000000 0.17154223 0.00000000 0.17154226 0.00000000
# Excit. (eV) 0.00000000 0.00000000 0.00000087 0.00000000 0.00000163 0.00000000 3.73270726 0.00000000 4.61035027 0.00000000 4.61035443 0.00000000 4.61035854 0.00000000 4.66790271 0.00000000 4.66790369 0.00000000 4.66790439 0.00000000
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
N_det = 573277
N_states = 10
N_sop = 169048
* State 1
< S^2 > = 1.99999988421055
E = -14.5518058690807
Variance = 8.250325532081708E-006 +/- 0.000000000000000E+000
PT norm = 1.887139428121063E-004 +/- 0.000000000000000E+000
PT2 = -5.243604649374234E-007 +/- 0.000000000000000E+000
rPT2 = -5.243604462633999E-007 +/- 0.000000000000000E+000
E+PT2 = -14.5518063934412 +/- 0.000000000000000E+000
E+rPT2 = -14.5518063934412 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.99999937299305
E = -14.5518057823978
Variance = 8.940969612226954E-006 +/- 0.000000000000000E+000
PT norm = 2.008894720931856E-004 +/- 0.000000000000000E+000
PT2 = -5.789431207769979E-007 +/- 0.000000000000000E+000
rPT2 = -5.789430974128345E-007 +/- 0.000000000000000E+000
E+PT2 = -14.5518063613410 +/- 0.000000000000000E+000
E+rPT2 = -14.5518063613409 +/- 0.000000000000000E+000
* State 3
< S^2 > = 2.00000021653886
E = -14.5518058006664
Variance = 8.365498178877996E-006 +/- 0.000000000000000E+000
PT norm = 1.906045250155909E-004 +/- 0.000000000000000E+000
PT2 = -5.328212404620558E-007 +/- 0.000000000000000E+000
rPT2 = -5.328212211046156E-007 +/- 0.000000000000000E+000
E+PT2 = -14.5518063334877 +/- 0.000000000000000E+000
E+rPT2 = -14.5518063334876 +/- 0.000000000000000E+000
* State 4
< S^2 > = 1.99999927720303
E = -14.4146316306080
Variance = 5.612952484657652E-006 +/- 0.000000000000000E+000
PT norm = 1.532431610078839E-004 +/- 0.000000000000000E+000
PT2 = -3.535268612298026E-007 +/- 0.000000000000000E+000
rPT2 = -3.535268529277666E-007 +/- 0.000000000000000E+000
E+PT2 = -14.4146319841348 +/- 0.000000000000000E+000
E+rPT2 = -14.4146319841348 +/- 0.000000000000000E+000
* State 5
< S^2 > = 1.99999974270823
E = -14.3823789595685
Variance = 3.959794734207558E-006 +/- 0.000000000000000E+000
PT norm = 1.300964447367843E-004 +/- 0.000000000000000E+000
PT2 = -2.510667282962231E-007 +/- 0.000000000000000E+000
rPT2 = -2.510667240468975E-007 +/- 0.000000000000000E+000
E+PT2 = -14.3823792106353 +/- 0.000000000000000E+000
E+rPT2 = -14.3823792106352 +/- 0.000000000000000E+000
* State 6
< S^2 > = 1.99999979440238
E = -14.3823787989006
Variance = 4.070046335385226E-006 +/- 0.000000000000000E+000
PT norm = 1.324314953685647E-004 +/- 0.000000000000000E+000
PT2 = -2.590810030955737E-007 +/- 0.000000000000000E+000
rPT2 = -2.590809985517850E-007 +/- 0.000000000000000E+000
E+PT2 = -14.3823790579816 +/- 0.000000000000000E+000
E+rPT2 = -14.3823790579816 +/- 0.000000000000000E+000
* State 7
< S^2 > = 2.00000071771889
E = -14.3823786530234
Variance = 3.997344675832087E-006 +/- 0.000000000000000E+000
PT norm = 1.310585823845996E-004 +/- 0.000000000000000E+000
PT2 = -2.539117963662463E-007 +/- 0.000000000000000E+000
rPT2 = -2.539117920049679E-007 +/- 0.000000000000000E+000
E+PT2 = -14.3823789069352 +/- 0.000000000000000E+000
E+rPT2 = -14.3823789069352 +/- 0.000000000000000E+000
* State 8
< S^2 > = 1.99999918548263
E = -14.3802634952077
Variance = 1.073190417250748E-005 +/- 0.000000000000000E+000
PT norm = 2.223275313404520E-004 +/- 0.000000000000000E+000
PT2 = -7.030576714694980E-007 +/- 0.000000000000000E+000
rPT2 = -7.030576367176887E-007 +/- 0.000000000000000E+000
E+PT2 = -14.3802641982653 +/- 0.000000000000000E+000
E+rPT2 = -14.3802641982653 +/- 0.000000000000000E+000
* State 9
< S^2 > = 2.00000030763701
E = -14.3802635151063
Variance = 9.940051005013174E-006 +/- 0.000000000000000E+000
PT norm = 2.118116065759063E-004 +/- 0.000000000000000E+000
PT2 = -6.471901548010806E-007 +/- 0.000000000000000E+000
rPT2 = -6.471901257654414E-007 +/- 0.000000000000000E+000
E+PT2 = -14.3802641622965 +/- 0.000000000000000E+000
E+rPT2 = -14.3802641622965 +/- 0.000000000000000E+000
* State 10
< S^2 > = 2.00000066967554
E = -14.3802634549271
Variance = 1.039278682577659E-005 +/- 0.000000000000000E+000
PT norm = 2.191655023737418E-004 +/- 0.000000000000000E+000
PT2 = -6.818573289879559E-007 +/- 0.000000000000000E+000
rPT2 = -6.818572962359516E-007 +/- 0.000000000000000E+000
E+PT2 = -14.3802641367844 +/- 0.000000000000000E+000
E+rPT2 = -14.3802641367844 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 8.668287598823099E-008 2.358762120525066E-006
Delta E = 6.841429822657119E-008 1.861648604979963E-006
Delta E = 0.137174238472758 3.73270261205159
Delta E = 0.169426909512195 4.61034283644734
Delta E = 0.169427070180086 4.61034720844506
Delta E = 0.169427216057326 4.61035117796847
Delta E = 0.171542373873068 4.66790757625161
Delta E = 0.171542353974386 4.66790703478068
Delta E = 0.171542414153619 4.66790867234164
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 3.210021959354492E-008 8.734918076330375E-007
Delta E = 5.995352214682725E-008 1.631419071180760E-006
Delta E = 0.137174409306361 3.73270726067252
Delta E = 0.169427182805931 4.61035027315159
Delta E = 0.169427335459548 4.61035442706970
Delta E = 0.169427486505994 4.61035853725445
Delta E = 0.171542195175861 4.66790271365103
Delta E = 0.171542231144696 4.66790369241326
Delta E = 0.171542256656754 4.66790438663199
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 3.210022519414000E-008 8.734919600330517E-007
Delta E = 5.995352374069910E-008 1.631419114552239E-006
Delta E = 0.137174409306352 3.73270726067226
Delta E = 0.169427182805918 4.61035027315122
Delta E = 0.169427335459534 4.61035442706934
Delta E = 0.169427486505980 4.61035853725409
Delta E = 0.171542195175878 4.66790271365149
Delta E = 0.171542231144707 4.66790369241357
Delta E = 0.171542256656769 4.66790438663240
Energy components
=================
State 1
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757856478465
Vee = 4.31354738830004
Vecp = 0.000000000000000E+000
T = 14.5104323904657
State 2
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757858790526
Vee = 4.31354800787109
Vecp = 0.000000000000000E+000
T = 14.5104320887837
State 3
---------
Vnn = 0.000000000000000E+000
Ven = -33.3757871981879
Vee = 4.31354885438341
Vecp = 0.000000000000000E+000
T = 14.5104325431381
State 4
---------
Vnn = 0.000000000000000E+000
Ven = -32.5303183759666
Vee = 3.74034819884951
Vecp = 0.000000000000000E+000
T = 14.3753385465091
State 5
---------
Vnn = 0.000000000000000E+000
Ven = -32.3732519816560
Vee = 3.65167197554116
Vecp = 0.000000000000000E+000
T = 14.3392010465463
State 6
---------
Vnn = 0.000000000000000E+000
Ven = -32.3732519734888
Vee = 3.65167200573295
Vecp = 0.000000000000000E+000
T = 14.3392011688552
State 7
---------
Vnn = 0.000000000000000E+000
Ven = -32.3732563510296
Vee = 3.65167171703037
Vecp = 0.000000000000000E+000
T = 14.3392059809759
State 8
---------
Vnn = 0.000000000000000E+000
Ven = -32.9380584790890
Vee = 4.21906768355317
Vecp = 0.000000000000000E+000
T = 14.3387273003282
State 9
---------
Vnn = 0.000000000000000E+000
Ven = -32.9380552826010
Vee = 4.21906686821929
Vecp = 0.000000000000000E+000
T = 14.3387248992754
State 10
---------
Vnn = 0.000000000000000E+000
Ven = -32.9380644726166
Vee = 4.21907222879218
Vecp = 0.000000000000000E+000
T = 14.3387287888974
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0000 -14.55180635
-0.0000 -14.55180633
-0.0001 -14.55180643
-0.0003 -14.55180668
-0.0000 -14.55102561
-0.0000 -14.55007299
-0.0455 -14.55044718
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.55180632 0.00000004 0.00000098
-0.0000 -14.55180629 0.00000003 0.00000095
-0.0001 -14.55180634 0.00000009 0.00000235
-0.0003 -14.55180676 -0.00000008 -0.00000220
-0.0040 -14.55181111 -0.00078549 -0.02137441
-0.0066 -14.55180900 -0.00173602 -0.04723949
-0.0482 -14.55160253 -0.00115535 -0.03143870
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.55180629 0.00000006 0.00000174
-0.0000 -14.55180627 0.00000005 0.00000146
-0.0001 -14.55180633 0.00000009 0.00000258
-0.0003 -14.55180678 -0.00000009 -0.00000255
-0.0035 -14.55182525 -0.00079963 -0.02175917
-0.0066 -14.55176765 -0.00169466 -0.04611419
-0.0482 -14.55152932 -0.00108214 -0.02944648
=========== =================== =================== ===================
State 4
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.41463196 0.13717439 3.73270683
-0.0000 -14.41463194 0.13717439 3.73270668
-0.0001 -14.41463208 0.13717435 3.73270552
-0.0003 -14.41463251 0.13717418 3.73270092
-0.0019 -14.41465025 0.13637536 3.71096391
-0.0051 -14.41460602 0.13546696 3.68624530
-0.0424 -14.41439389 0.13605329 3.70220006
=========== =================== =================== ===================
State 5
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38237919 0.16942716 4.61034968
-0.0000 -14.38237918 0.16942715 4.61034934
-0.0000 -14.38237927 0.16942716 4.61034969
-0.0002 -14.38237949 0.16942719 4.61035049
-0.0012 -14.38238709 0.16863852 4.58888956
-0.0042 -14.38236101 0.16771198 4.56367722
-0.0413 -14.38222853 0.16821866 4.57746455
=========== =================== =================== ===================
State 6
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38237904 0.16942731 4.61035381
-0.0000 -14.38237904 0.16942729 4.61035326
-0.0000 -14.38237905 0.16942738 4.61035569
-0.0002 -14.38237950 0.16942718 4.61035029
-0.0013 -14.38238945 0.16863616 4.58882544
-0.0044 -14.38235370 0.16771928 4.56387598
-0.0418 -14.38220664 0.16824054 4.57806000
=========== =================== =================== ===================
State 7
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38237889 0.16942746 4.61035795
-0.0000 -14.38237887 0.16942746 4.61035781
-0.0000 -14.38237898 0.16942745 4.61035753
-0.0002 -14.38237925 0.16942744 4.61035721
-0.0013 -14.38239109 0.16863452 4.58878082
-0.0043 -14.38235494 0.16771805 4.56384234
-0.0418 -14.38219978 0.16824741 4.57824687
=========== =================== =================== ===================
State 8
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38026415 0.17154221 4.66790305
-0.0000 -14.38026412 0.17154221 4.66790317
-0.0001 -14.38026423 0.17154220 4.66790279
-0.0029 -14.38026558 0.17154110 4.66787294
-0.0034 -14.38026517 0.17076044 4.64663000
-0.0062 -14.38025346 0.16981953 4.62102658
-0.0515 -14.38007440 0.17037278 4.63608127
=========== =================== =================== ===================
State 9
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38026412 0.17154223 4.66790375
-0.0000 -14.38026406 0.17154227 4.66790473
-0.0001 -14.38026421 0.17154221 4.66790322
-0.0029 -14.38026550 0.17154118 4.66787506
-0.0034 -14.38026511 0.17076050 4.64663165
-0.0062 -14.38025376 0.16981923 4.62101846
-0.0515 -14.38007599 0.17037119 4.63603793
=========== =================== =================== ===================
State 10
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0000 -14.38026408 0.17154228 4.66790494
-0.0003 -14.38026397 0.17154236 4.66790719
-0.0409 -14.38026191 0.17154452 4.66796587
-0.0004 -14.36965174 0.18215495 4.95669049
-0.0023 -14.36322999 0.18779562 5.11018111
-0.0059 -14.35893286 0.19114012 5.20118971
-0.0414 -14.35964798 0.19079921 5.19191285
=========== =================== =================== ===================
Wall time: 4:26:12
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