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Ec/output/pyridine.nofci.out

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Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene5625
Slaves : irene5659,irene5658,irene5656,irene5662,irene5636,irene5661,irene5655,irene5660,irene5657
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyridine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 09:54:37
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyridine
Task server running : tcp://10.131.12.6:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.023483 s ] <<<<< ..
* mo_num 109
MO map initialized: 17973010
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036694 s ] [ CPU TIME: 0.289436 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042979 s ] [ CPU TIME: 1.086712 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045524 s ] [ CPU TIME: 1.411148 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047196 s ] [ CPU TIME: 1.624196 s ] <<<<< ..
AO map initialized : 22247785
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052694 s ] [ CPU TIME: 2.311248 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057307 s ] [ CPU TIME: 2.897225 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058167 s ] [ CPU TIME: 3.006998 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063615 s ] [ CPU TIME: 3.639328 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016964 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.156589 s ] [ CPU TIME: 15.423222 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162206 s ] [ CPU TIME: 16.076794 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163849 s ] [ CPU TIME: 16.285101 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176181 s ] [ CPU TIME: 17.843751 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 8.764027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.247231 s ] [ CPU TIME: 22.459958 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250307 s ] [ CPU TIME: 22.759524 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255099 s ] [ CPU TIME: 23.369507 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.259806 s ] [ CPU TIME: 23.966733 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019974 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.264499 s ] [ CPU TIME: 24.565056 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0797 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 137.946691513062 MB
Number of AO integrals : 11682772
cpu time : 378.168862000000 s
wall time : 3.53238582611084 s ( x 107.057632041391 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.180717 GB ] [ VIRT MEM : 8.974667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.581696 s ] [ CPU TIME: 379.841777 s ] <<<<< ..
Read mo_coef
Buffers : 44.88361 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.300098 GB ] [ VIRT MEM : 13.060085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.012656 s ] [ CPU TIME: 408.272732 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.300098 GB ] [ VIRT MEM : 13.060085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.013548 s ] [ CPU TIME: 408.389687 s ] <<<<< ..
7.826087 % in 2.76388216018677 s 167.990512847900 MB
Molecular integrals provided:
Size of MO map 168.766727447510 MB
Number of MO integrals: 9451287
cpu time : 372.544074000000 s
wall time : 3.77350187301636 s ( x 98.7263519501598 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.685299 GB ] [ VIRT MEM : 9.604706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.383073 s ] [ CPU TIME: 756.135768 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.685299 GB ] [ VIRT MEM : 9.604706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.481203 s ] [ CPU TIME: 768.599401 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.685299 GB ] [ VIRT MEM : 9.604706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.582617 s ] [ CPU TIME: 776.188134 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.685299 GB ] [ VIRT MEM : 9.604706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.583207 s ] [ CPU TIME: 776.188403 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.688145 GB ] [ VIRT MEM : 9.607693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.586890 s ] [ CPU TIME: 776.190907 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.689129 GB ] [ VIRT MEM : 9.611603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.592315 s ] [ CPU TIME: 776.191694 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.689129 GB ] [ VIRT MEM : 9.611603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.593257 s ] [ CPU TIME: 776.191938 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.849384 GB ] [ VIRT MEM : 11.740517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.877305 s ] [ CPU TIME: 811.220720 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.849636 GB ] [ VIRT MEM : 11.740517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.884864 s ] [ CPU TIME: 812.040420 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.849636 GB ] [ VIRT MEM : 11.740517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.889404 s ] [ CPU TIME: 812.531507 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.854633 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.912837 s ] [ CPU TIME: 815.515977 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.854794 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.957035 s ] [ CPU TIME: 821.174810 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.854794 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.958023 s ] [ CPU TIME: 821.300823 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.855747 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.003820 s ] [ CPU TIME: 827.161648 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.855747 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.023016 s ] [ CPU TIME: 829.600854 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.855747 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.023264 s ] [ CPU TIME: 829.633176 s ] <<<<< ..
* Nuclear repulsion energy 206.5219775698413
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.855747 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.024223 s ] [ CPU TIME: 829.754561 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.861404 GB ] [ VIRT MEM : 11.803612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.144665 s ] [ CPU TIME: 845.052880 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.803745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.633466 s ] [ CPU TIME: 910.092518 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.634815 s ] [ CPU TIME: 910.264481 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.635518 s ] [ CPU TIME: 910.355862 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.636203 s ] [ CPU TIME: 910.443052 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.636982 s ] [ CPU TIME: 910.540884 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.637718 s ] [ CPU TIME: 910.636614 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.638414 s ] [ CPU TIME: 910.724617 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.639168 s ] [ CPU TIME: 910.821279 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.639869 s ] [ CPU TIME: 910.910581 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.640588 s ] [ CPU TIME: 911.002364 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.903912 GB ] [ VIRT MEM : 11.853653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.651263 s ] [ CPU TIME: 912.257470 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.903912 GB ] [ VIRT MEM : 11.853653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.651698 s ] [ CPU TIME: 912.314335 s ] <<<<< ..
* Energy of state 1 -246.7129399156874
* S^2 of state 1 0.000000000000000
Starting slaves
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.853844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.839460 s ] [ CPU TIME: 1011.861624 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.853844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.840223 s ] [ CPU TIME: 1011.862019 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.853844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.841662 s ] [ CPU TIME: 1011.996124 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.853844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.842713 s ] [ CPU TIME: 1012.131542 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.859829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.843617 s ] [ CPU TIME: 1012.247516 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.904297 GB ] [ VIRT MEM : 11.866821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.844846 s ] [ CPU TIME: 1012.402730 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7129399156874
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 103
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.909451 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.380266 s ] [ CPU TIME: 1037.621882 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.909542 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.548159 s ] [ CPU TIME: 1037.789243 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.909542 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.548836 s ] [ CPU TIME: 1037.789523 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.909542 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.549615 s ] [ CPU TIME: 1037.789752 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.909542 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.550624 s ] [ CPU TIME: 1037.789976 s ] <<<<< ..
Overlap of perturbed states:
0.561917237997075
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3258116878850997E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.71293992
# PT2 -1.07964247 0.00000000
# rPT2 -0.69122898 0.00000000
#
# E+PT2 -247.79258238 0.00000000
# E+rPT2 -247.40416890 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.712939915687
Variance = 2.60691061338830 +/- 0.000000000000000E+000
PT norm = 0.749611391320246 +/- 0.000000000000000E+000
PT2 = -1.07964246515362 +/- 0.000000000000000E+000
rPT2 = -0.691228983770036 +/- 0.000000000000000E+000
E+PT2 = -247.792582380841 +/- 0.000000000000000E+000
E+rPT2 = -247.404168899457 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.909805 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.937432 s ] [ CPU TIME: 1038.182053 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 = 206.521977569841
Ven = -988.649609672487
Vee = 288.756150310037
Vecp = 0.000000000000000E+000
T = 246.658541876921
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.921429 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.651371 s ] [ CPU TIME: 1117.782974 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.921432 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.832945 s ] [ CPU TIME: 1140.836315 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.921432 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.331524 s ] [ CPU TIME: 1178.955690 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.921432 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.894379 s ] [ CPU TIME: 1238.442482 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.922157 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.898756 s ] [ CPU TIME: 1238.979625 s ] <<<<< ..
* Energy of state 1 -246.7451859834310
* S^2 of state 1 0.2822613410419401E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.922176 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.498015 s ] [ CPU TIME: 1315.011559 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 1.922176 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.498473 s ] [ CPU TIME: 1315.072103 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7451859834310
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.455968054321810
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4203244712106776E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.74518598
# PT2 -0.99553769 0.00000000
# rPT2 -0.68376342 0.00000000
#
# E+PT2 -247.74072367 0.00000000
# E+rPT2 -247.42894940 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.822613410419401E-002
E = -246.745185983431
Variance = 2.55153316777644 +/- 0.000000000000000E+000
PT norm = 0.675254066497796 +/- 0.000000000000000E+000
PT2 = -0.995537690842292 +/- 0.000000000000000E+000
rPT2 = -0.683763416296942 +/- 0.000000000000000E+000
E+PT2 = -247.740723674273 +/- 0.000000000000000E+000
E+rPT2 = -247.428949399728 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.727526348511
Vee = 288.741963298780
Vecp = 0.000000000000000E+000
T = 246.718399496459
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6912 -249.69856917
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.929424 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.031720 s ] [ CPU TIME: 1438.568019 s ] <<<<< ..
* Energy of state 1 -246.7612837400160
* S^2 of state 1 0.5261684793264401E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.929504 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.620114 s ] [ CPU TIME: 1512.963773 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
.. >>>>> [ RES MEM : 1.929504 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.620562 s ] [ CPU TIME: 1513.024022 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7612837400160
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.425606425794330
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6432812685969369E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.76128374
# PT2 -0.95590368 0.00000000
# rPT2 -0.67052425 0.00000000
#
# E+PT2 -247.71718742 0.00000000
# E+rPT2 -247.43180799 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 5.261684793264401E-002
E = -246.761283740016
Variance = 2.50959581006469 +/- 0.000000000000000E+000
PT norm = 0.652385182077528 +/- 0.000000000000000E+000
PT2 = -0.955903675510764 +/- 0.000000000000000E+000
rPT2 = -0.670524247236152 +/- 0.000000000000000E+000
E+PT2 = -247.717187415527 +/- 0.000000000000000E+000
E+rPT2 = -247.431807987252 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.771431213125
Vee = 288.731305858153
Vecp = 0.000000000000000E+000
T = 246.756864045115
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6838 -247.57658688
-0.6912 -248.24343539
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.933559 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.717301 s ] [ CPU TIME: 1650.214692 s ] <<<<< ..
* Energy of state 1 -246.7808939428739
* S^2 of state 1 0.4464992624468588E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.933575 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.044474 s ] [ CPU TIME: 1743.169678 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
.. >>>>> [ RES MEM : 1.933575 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.045325 s ] [ CPU TIME: 1743.280912 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7808939428739
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.377877483229991
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9050790539716852E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.78089394
# PT2 -0.90980734 0.00000000
# rPT2 -0.66029625 0.00000000
#
# E+PT2 -247.69070128 0.00000000
# E+rPT2 -247.44119020 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 4.464992624468588E-002
E = -246.780893942874
Variance = 2.46913761075064 +/- 0.000000000000000E+000
PT norm = 0.614717401112081 +/- 0.000000000000000E+000
PT2 = -0.909807339700519 +/- 0.000000000000000E+000
rPT2 = -0.660296253312572 +/- 0.000000000000000E+000
E+PT2 = -247.690701282574 +/- 0.000000000000000E+000
E+rPT2 = -247.441190196186 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.810802103398
Vee = 288.717513128463
Vecp = 0.000000000000000E+000
T = 246.790417462220
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6705 -248.04688448
-0.6838 -247.77440800
-0.6912 -248.11835950
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.940334 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.934383 s ] [ CPU TIME: 1841.603827 s ] <<<<< ..
* Energy of state 1 -246.7985008116206
* S^2 of state 1 0.8709412346999543E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.940414 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.332533 s ] [ CPU TIME: 1872.812195 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 1.940414 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.333041 s ] [ CPU TIME: 1872.878442 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7985008116206
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.353380747301544
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1139343729179436
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.79850081
# PT2 -0.87692020 0.00000000
# rPT2 -0.64794789 0.00000000
#
# E+PT2 -247.67542101 0.00000000
# E+rPT2 -247.44644870 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.709412346999543E-003
E = -246.798500811621
Variance = 2.43171120092617 +/- 0.000000000000000E+000
PT norm = 0.594458364649320 +/- 0.000000000000000E+000
PT2 = -0.876920202058438 +/- 0.000000000000000E+000
rPT2 = -0.647947891830808 +/- 0.000000000000000E+000
E+PT2 = -247.675421013679 +/- 0.000000000000000E+000
E+rPT2 = -247.446448703451 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.829519610216
Vee = 288.699806996253
Vecp = 0.000000000000000E+000
T = 246.809234232501
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6603 -247.72237508
-0.6705 -247.86254322
-0.6838 -247.78322992
-0.6912 -248.00055327
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.941696 GB ] [ VIRT MEM : 12.078671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.766906 s ] [ CPU TIME: 1996.125981 s ] <<<<< ..
* Energy of state 1 -246.8148608345589
* S^2 of state 1 0.1328461145019993E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.941700 GB ] [ VIRT MEM : 12.078671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.511056 s ] [ CPU TIME: 2026.203013 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 33
* Number of unique alpha determinants 33
.. >>>>> [ RES MEM : 1.941700 GB ] [ VIRT MEM : 12.078671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.511556 s ] [ CPU TIME: 2026.269356 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8148608345589
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.333386120852666
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1356339786275988
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.81486083
# PT2 -0.84698608 0.00000000
# rPT2 -0.63521441 0.00000000
#
# E+PT2 -247.66184692 0.00000000
# E+rPT2 -247.45007525 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.328461145019993E-002
E = -246.814860834559
Variance = 2.39251943859125 +/- 0.000000000000000E+000
PT norm = 0.577395982712614 +/- 0.000000000000000E+000
PT2 = -0.846986081405616 +/- 0.000000000000000E+000
rPT2 = -0.635214412509402 +/- 0.000000000000000E+000
E+PT2 = -247.661846915965 +/- 0.000000000000000E+000
E+rPT2 = -247.450075247068 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.834465154339
Vee = 288.679324016945
Vecp = 0.000000000000000E+000
T = 246.818302732993
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6479 -247.63098674
-0.6603 -247.67515609
-0.6705 -247.76984363
-0.6838 -247.75086013
-0.6912 -247.90651578
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.944298 GB ] [ VIRT MEM : 12.256557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.933336 s ] [ CPU TIME: 2185.995664 s ] <<<<< ..
* Energy of state 1 -246.8358971440412
* S^2 of state 1 0.1738450534854621E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.944298 GB ] [ VIRT MEM : 12.256557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.278588 s ] [ CPU TIME: 2297.743135 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 66
* Number of unique alpha determinants 66
.. >>>>> [ RES MEM : 1.944298 GB ] [ VIRT MEM : 12.256557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.279151 s ] [ CPU TIME: 2297.816017 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8358971440412
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.310073676169190
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1631501267653145
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.83589714
# PT2 -0.81116252 0.00000000
# rPT2 -0.61917321 0.00000000
#
# E+PT2 -247.64705967 0.00000000
# E+rPT2 -247.45507036 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.738450534854621E-002
E = -246.835897144041
Variance = 2.34397443837757 +/- 0.000000000000000E+000
PT norm = 0.556842595505400 +/- 0.000000000000000E+000
PT2 = -0.811162524799926 +/- 0.000000000000000E+000
rPT2 = -0.619173211060817 +/- 0.000000000000000E+000
E+PT2 = -247.647059668841 +/- 0.000000000000000E+000
E+rPT2 = -247.455070355102 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.834556152500
Vee = 288.646385975423
Vecp = 0.000000000000000E+000
T = 246.830295463195
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6352 -247.64787618
-0.6479 -247.64084538
-0.6603 -247.66053122
-0.6705 -247.72023378
-0.6838 -247.72136000
-0.6912 -247.83400706
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.951160 GB ] [ VIRT MEM : 12.470024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.664570 s ] [ CPU TIME: 2541.850476 s ] <<<<< ..
* Energy of state 1 -246.8642032610329
* S^2 of state 1 0.2482882784173355E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.951317 GB ] [ VIRT MEM : 12.470024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.254207 s ] [ CPU TIME: 2638.171688 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 119
* Number of unique alpha determinants 121
.. >>>>> [ RES MEM : 1.951317 GB ] [ VIRT MEM : 12.470024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.254838 s ] [ CPU TIME: 2638.252848 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8642032610329
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.280716073386376
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2002109309246277
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.86420326
# PT2 -0.76239648 0.00000000
# rPT2 -0.59528923 0.00000000
#
# E+PT2 -247.62659975 0.00000000
# E+rPT2 -247.45949249 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.482882784173355E-002
E = -246.864203261033
Variance = 2.27154762813328 +/- 0.000000000000000E+000
PT norm = 0.529826455913987 +/- 0.000000000000000E+000
PT2 = -0.762396484696257 +/- 0.000000000000000E+000
rPT2 = -0.595289229626348 +/- 0.000000000000000E+000
E+PT2 = -247.626599745729 +/- 0.000000000000000E+000
E+rPT2 = -247.459492490659 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.838853638075
Vee = 288.601290575204
Vecp = 0.000000000000000E+000
T = 246.851382231997
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6192 -247.56971070
-0.6352 -247.59788968
-0.6479 -247.60853526
-0.6603 -247.62650768
-0.6705 -247.66722592
-0.6838 -247.67874660
-0.6912 -247.75901942
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.972408 GB ] [ VIRT MEM : 13.003418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.155267 s ] [ CPU TIME: 2911.735481 s ] <<<<< ..
* Energy of state 1 -246.9005063031482
* S^2 of state 1 0.3492560664618964E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.972950 GB ] [ VIRT MEM : 13.003418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.679886 s ] [ CPU TIME: 3056.428000 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 212
* Number of unique alpha determinants 213
.. >>>>> [ RES MEM : 1.972950 GB ] [ VIRT MEM : 13.003418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.680832 s ] [ CPU TIME: 3056.528828 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9005063031482
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.251929377005502
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2466003905672243
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.90050630
# PT2 -0.70882250 0.00000000
# rPT2 -0.56618409 0.00000000
#
# E+PT2 -247.60932880 0.00000000
# E+rPT2 -247.46669040 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.492560664618964E-002
E = -246.900506303148
Variance = 2.18214168058600 +/- 0.000000000000000E+000
PT norm = 0.501925668805155 +/- 0.000000000000000E+000
PT2 = -0.708822498340067 +/- 0.000000000000000E+000
rPT2 = -0.566184092616713 +/- 0.000000000000000E+000
E+PT2 = -247.609328801488 +/- 0.000000000000000E+000
E+rPT2 = -247.466690395765 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.827992199461
Vee = 288.537944315667
Vecp = 0.000000000000000E+000
T = 246.867564010805
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5953 -247.60671170
-0.6192 -247.59117575
-0.6352 -247.59898736
-0.6479 -247.60435690
-0.6603 -247.61518530
-0.6705 -247.64104927
-0.6838 -247.65222494
=========== ===================
* Number of unique alpha determinants 341
* Number of unique beta determinants 342
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.972179 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.143447 s ] [ CPU TIME: 3310.208832 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.164277 s ] [ CPU TIME: 3312.857683 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.199292 s ] [ CPU TIME: 3317.305019 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.243425 s ] [ CPU TIME: 3322.910439 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.259261 s ] [ CPU TIME: 3324.921787 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.259508 s ] [ CPU TIME: 3324.954614 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.3731604665517807E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -246.9005063031 0.034926 0.220E-01
1 -246.9465489170 0.042977 0.238E-03
2 -246.9468830624 0.043837 0.482E-05
3 -246.9468911654 0.043861 0.974E-07
4 -246.9468913322 0.043853 0.207E-08
5 -246.9468913356 0.043854 0.307E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.973392 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.281736 s ] [ CPU TIME: 3327.784208 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.973392 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.282027 s ] [ CPU TIME: 3327.822974 s ] <<<<< ..
* Energy of state 1 -246.9468913355588
* S^2 of state 1 0.4385424414166476E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.973652 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.451691 s ] [ CPU TIME: 3494.939161 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 62
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.973778 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.459429 s ] [ CPU TIME: 3495.097569 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9468913355588
.. >>>>> [ RES MEM : 1.973820 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.462565 s ] [ CPU TIME: 3495.499832 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 62
.. >>>>> [ RES MEM : 1.973820 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.467478 s ] [ CPU TIME: 3496.126236 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3595243245363235E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.588764 0.353E-03 2.067142 0.203E-02 0.217028 0.133E-03 1.5777
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.217125682631836
-------
.. >>>>> [ RES MEM : 1.993374 GB ] [ VIRT MEM : 13.035751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.490955 s ] [ CPU TIME: 3743.708987 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 62
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.993374 GB ] [ VIRT MEM : 13.035751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.495972 s ] [ CPU TIME: 3744.350285 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3052057650141912
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.94689134
# PT2 -0.64200345 0.00031857
# rPT2 -0.52747506 0.00026174
#
# E+PT2 -247.58889478 0.00031857
# E+rPT2 -247.47436640 0.00026174
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.385424414166476E-002
E = -246.946891335559
Variance = 2.06644101935033 +/- 1.349351285942551E-003
PT norm = 0.465967469499574 +/- 1.148832163849315E-004
PT2 = -0.642003445327018 +/- 3.185658720729005E-004
rPT2 = -0.527475062344252 +/- 2.617362172360488E-004
E+PT2 = -247.588894780886 +/- 3.185658720729005E-004
E+rPT2 = -247.474366397903 +/- 2.617362172360488E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.820256429762
Vee = 288.463792197241
Vecp = 0.000000000000000E+000
T = 246.887595327121
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5662 -247.57896472
-0.5953 -247.58969673
-0.6192 -247.58731542
-0.6352 -247.59217562
-0.6479 -247.59620860
-0.6603 -247.60357425
-0.6705 -247.62047407
=========== ===================
* Number of unique alpha determinants 565
* Number of unique beta determinants 565
.. >>>>> [ RES MEM : 1.994640 GB ] [ VIRT MEM : 13.035751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.936935 s ] [ CPU TIME: 3797.684236 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.6695024669170380E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -246.9468913356 0.043854 0.252E-01
1 -247.0038507741 0.051349 0.401E-03
2 -247.0044080741 0.051187 0.717E-05
3 -247.0044217474 0.051106 0.231E-06
4 -247.0044221649 0.051101 0.518E-08
5 -247.0044221742 0.051102 0.969E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.997070 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.967109 s ] [ CPU TIME: 3801.531728 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.997070 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.967383 s ] [ CPU TIME: 3801.569734 s ] <<<<< ..
* Energy of state 1 -247.0044221741712
* S^2 of state 1 0.5110223833860081E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.997208 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.619999 s ] [ CPU TIME: 3866.796257 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 81
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.997208 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.624030 s ] [ CPU TIME: 3867.312109 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.0044221741712
.. >>>>> [ RES MEM : 1.997303 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.626521 s ] [ CPU TIME: 3867.630958 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 81
.. >>>>> [ RES MEM : 1.997303 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.629706 s ] [ CPU TIME: 3868.037206 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.6050663143396377E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.569818 0.693E-03 1.920552 0.325E-02 0.180375 0.223E-03 2.4688
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.180462905007093
-------
.. >>>>> [ RES MEM : 2.048630 GB ] [ VIRT MEM : 13.087822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.527636 s ] [ CPU TIME: 4228.756965 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 81
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.048630 GB ] [ VIRT MEM : 13.087822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.531260 s ] [ CPU TIME: 4229.226014 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3763037723018955
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.00442217
# PT2 -0.56590228 0.00035012
# rPT2 -0.47939014 0.00029660
#
# E+PT2 -247.57032445 0.00035012
# E+rPT2 -247.48381231 0.00029660
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.110223833860081E-002
E = -247.004422174171
Variance = 1.92373507521107 +/- 1.888240524103006E-003
PT norm = 0.424809257205034 +/- 8.893360362155829E-005
PT2 = -0.565902275021991 +/- 3.501212781347369E-004
rPT2 = -0.479390138073496 +/- 2.965965949879918E-004
E+PT2 = -247.570324449193 +/- 3.501212781347369E-004
E+rPT2 = -247.483812312245 +/- 2.965965949879918E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.815694487959
Vee = 288.373191135672
Vecp = 0.000000000000000E+000
T = 246.916103608274
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5275 -247.57798483
-0.5662 -247.57837802
-0.5953 -247.58362874
-0.6192 -247.58367083
-0.6352 -247.58695303
-0.6479 -247.58993114
-0.6603 -247.59500120
=========== ===================
* Number of unique alpha determinants 963
* Number of unique beta determinants 964
.. >>>>> [ RES MEM : 2.054043 GB ] [ VIRT MEM : 13.087822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.978255 s ] [ CPU TIME: 4339.556378 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1237516477704048E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.0044221742 0.051102 0.273E-01
1 -247.0706070716 0.046999 0.338E-03
2 -247.0711851502 0.046808 0.605E-05
3 -247.0711969654 0.046717 0.140E-06
4 -247.0711972395 0.046691 0.311E-08
5 -247.0711972456 0.046690 0.635E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.057487 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.011073 s ] [ CPU TIME: 4343.749062 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.057487 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.011340 s ] [ CPU TIME: 4343.785859 s ] <<<<< ..
* Energy of state 1 -247.0711972456037
* S^2 of state 1 0.4669004339874466E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.057625 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.654078 s ] [ CPU TIME: 4511.383147 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 99
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.057625 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.657681 s ] [ CPU TIME: 4511.655851 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.0711972456037
.. >>>>> [ RES MEM : 2.058025 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.660433 s ] [ CPU TIME: 4512.009817 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 99
.. >>>>> [ RES MEM : 2.058025 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.661806 s ] [ CPU TIME: 4512.183084 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1096144333481789
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.556502 0.660E-03 1.761682 0.331E-02 0.144294 0.154E-03 4.7387
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.144362924738388
-------
.. >>>>> [ RES MEM : 2.155903 GB ] [ VIRT MEM : 13.197445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.055215 s ] [ CPU TIME: 5199.482476 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 99
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.155903 GB ] [ VIRT MEM : 13.197445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.056677 s ] [ CPU TIME: 5199.671940 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4563469331855475
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.07119725
# PT2 -0.48535083 0.00012895
# rPT2 -0.42412317 0.00011269
#
# E+PT2 -247.55654808 0.00012895
# E+rPT2 -247.49532042 0.00011269
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.669004339874466E-002
E = -247.071197245604
Variance = 1.76071471762815 +/- 7.991126559099443E-004
PT norm = 0.379951213629313 +/- 4.231632045749111E-005
PT2 = -0.485350832947604 +/- 1.289534900461265E-004
rPT2 = -0.424123171465521 +/- 1.126858335397457E-004
E+PT2 = -247.556548078551 +/- 1.289534900461265E-004
E+rPT2 = -247.495320417069 +/- 1.126858335397457E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.817194172359
Vee = 288.276160542208
Vecp = 0.000000000000000E+000
T = 246.947858814706
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4794 -247.58363454
-0.5275 -247.58127270
-0.5662 -247.58050235
-0.5953 -247.58289845
-0.6192 -247.58304156
-0.6352 -247.58508341
-0.6479 -247.58709583
=========== ===================
* Number of unique alpha determinants 1746
* Number of unique beta determinants 1748
.. >>>>> [ RES MEM : 2.157253 GB ] [ VIRT MEM : 13.197445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.123836 s ] [ CPU TIME: 5323.628153 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2366195991635323E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.0711972456 0.046690 0.267E-01
1 -247.1419901506 0.041988 0.370E-03
2 -247.1426368881 0.041676 0.759E-05
3 -247.1426526288 0.041570 0.192E-06
4 -247.1426530375 0.041548 0.476E-08
5 -247.1426530476 0.041547 0.126E-09
6 -247.1426530479 0.041547 0.329E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.165443 GB ] [ VIRT MEM : 13.207233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.180188 s ] [ CPU TIME: 5330.837485 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.163059 GB ] [ VIRT MEM : 13.202339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.180840 s ] [ CPU TIME: 5330.923800 s ] <<<<< ..
* Energy of state 1 -247.1426530478893
* S^2 of state 1 0.4154737067672039E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.163361 GB ] [ VIRT MEM : 13.202339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.301554 s ] [ CPU TIME: 5415.012318 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.163410 GB ] [ VIRT MEM : 13.202339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.305663 s ] [ CPU TIME: 5415.538863 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -247.1426530478893
.. >>>>> [ RES MEM : 2.164310 GB ] [ VIRT MEM : 13.202339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.309408 s ] [ CPU TIME: 5416.018558 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.160629 GB ] [ VIRT MEM : 13.198429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.311257 s ] [ CPU TIME: 5416.254886 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10703
* Number of fragmented tasks 463
* Number of threads for PT2 128
* Memory (Gb) 0.2078953117132187
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.547967 0.994E-03 1.583325 0.445E-02 0.111518 0.243E-03 4.4591
14 -247.548450 0.358E-03 1.586037 0.203E-02 0.111576 0.747E-04 5.5443
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.111589038650981
-------
.. >>>>> [ RES MEM : 2.391888 GB ] [ VIRT MEM : 13.416683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.273644 s ] [ CPU TIME: 6176.494915 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.391888 GB ] [ VIRT MEM : 13.416683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.275623 s ] [ CPU TIME: 6176.750165 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5393346755186262
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.14265305
# PT2 -0.40585920 0.00033150
# rPT2 -0.36511623 0.00029822
#
# E+PT2 -247.54851224 0.00033150
# E+rPT2 -247.50776928 0.00029822
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.154737067672039E-002
E = -247.142653047889
Variance = 1.58628787298640 +/- 1.805033059537077E-003
PT norm = 0.334049455396923 +/- 1.088489266329495E-004
PT2 = -0.405859196337584 +/- 3.315019232227918E-004
rPT2 = -0.365116227513482 +/- 2.982234546187150E-004
E+PT2 = -247.548512244227 +/- 3.315019232227918E-004
E+rPT2 = -247.507769275403 +/- 2.982234546187150E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.816931846646
Vee = 288.174502288507
Vecp = 0.000000000000000E+000
T = 246.977798940409
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4241 -247.58479886
-0.4794 -247.58429431
-0.5275 -247.58287632
-0.5662 -247.58207974
-0.5953 -247.58324681
-0.6192 -247.58329028
-0.6352 -247.58456718
=========== ===================
* Number of unique alpha determinants 3130
* Number of unique beta determinants 3129
.. >>>>> [ RES MEM : 2.394093 GB ] [ VIRT MEM : 13.412773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.399201 s ] [ CPU TIME: 6265.602287 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.4525924846529961E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.1426530479 0.041547 0.242E-01
1 -247.2139602689 0.034409 0.387E-03
2 -247.2146574317 0.034029 0.773E-05
3 -247.2146745068 0.033919 0.217E-06
4 -247.2146749863 0.033902 0.691E-08
5 -247.2146750016 0.033901 0.226E-09
6 -247.2146750021 0.033901 0.708E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.408867 GB ] [ VIRT MEM : 13.439159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.517639 s ] [ CPU TIME: 6280.759011 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.401543 GB ] [ VIRT MEM : 13.423519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.518990 s ] [ CPU TIME: 6280.934193 s ] <<<<< ..
* Energy of state 1 -247.2146750021462
* S^2 of state 1 0.3390139111134136E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.401592 GB ] [ VIRT MEM : 13.423519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.131596 s ] [ CPU TIME: 6392.293530 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.401924 GB ] [ VIRT MEM : 13.423519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.138967 s ] [ CPU TIME: 6393.236988 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -247.2146750021462
.. >>>>> [ RES MEM : 2.394409 GB ] [ VIRT MEM : 13.416508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.147270 s ] [ CPU TIME: 6394.299340 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.390709 GB ] [ VIRT MEM : 13.412773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.149113 s ] [ CPU TIME: 6394.536318 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21734
* Number of fragmented tasks 627
* Number of threads for PT2 128
* Memory (Gb) 0.4043906912207603
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.545453 0.682E-04 1.392556 0.328E-02 0.084051 0.104E-03 6.2158
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.419723474410493E-002
-------
.. >>>>> [ RES MEM : 2.811153 GB ] [ VIRT MEM : 13.826908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.242855 s ] [ CPU TIME: 7298.671568 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.811153 GB ] [ VIRT MEM : 13.826908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.244102 s ] [ CPU TIME: 7298.835407 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6200101251554936
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.21467500
# PT2 -0.33190102 0.00048214
# rPT2 -0.30612606 0.00044470
#
# E+PT2 -247.54657603 0.00048214
# E+rPT2 -247.52080106 0.00044470
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.390139111134136E-002
E = -247.214675002146
Variance = 1.39993447412308 +/- 2.451510101253564E-003
PT norm = 0.290167597681245 +/- 2.175048995627788E-004
PT2 = -0.331901024365395 +/- 4.821440700205494E-004
rPT2 = -0.306126056891974 +/- 4.447014386034164E-004
E+PT2 = -247.546576026512 +/- 4.821440700205494E-004
E+rPT2 = -247.520801059038 +/- 4.447014386034164E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.810744412910
Vee = 288.063233529088
Vecp = 0.000000000000000E+000
T = 247.010858311834
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3651 -247.58842874
-0.4241 -247.58680897
-0.4794 -247.58588452
-0.5275 -247.58467118
-0.5662 -247.58385380
-0.5953 -247.58436396
-0.6192 -247.58427406
=========== ===================
* Number of unique alpha determinants 5678
* Number of unique beta determinants 5673
.. >>>>> [ RES MEM : 2.814331 GB ] [ VIRT MEM : 13.826908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.369208 s ] [ CPU TIME: 7452.068128 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.8732005581259727E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.2146750021 0.033901 0.209E-01
1 -247.2819702113 0.023955 0.991E-03
2 -247.2829901226 0.023199 0.164E-04
3 -247.2830269526 0.023073 0.673E-06
4 -247.2830283962 0.023069 0.254E-07
5 -247.2830284519 0.023071 0.859E-09
6 -247.2830284538 0.023071 0.274E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.841373 GB ] [ VIRT MEM : 13.880630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.709075 s ] [ CPU TIME: 7495.551233 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.826824 GB ] [ VIRT MEM : 13.848396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.711320 s ] [ CPU TIME: 7495.842240 s ] <<<<< ..
* Energy of state 1 -247.2830284538113
* S^2 of state 1 0.2307108264776566E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.806347 GB ] [ VIRT MEM : 13.827789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.138285 s ] [ CPU TIME: 7666.411331 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.806347 GB ] [ VIRT MEM : 13.827789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.149497 s ] [ CPU TIME: 7667.677193 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -247.2830284538113
.. >>>>> [ RES MEM : 2.809250 GB ] [ VIRT MEM : 13.831524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.158236 s ] [ CPU TIME: 7668.795447 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.805519 GB ] [ VIRT MEM : 13.827789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.160087 s ] [ CPU TIME: 7669.033191 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 54856
* Number of fragmented tasks 11430
* Number of threads for PT2 128
* Memory (Gb) 0.7973814502358436
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.550186 0.259E-02 1.223925 0.137E-01 0.062113 0.511E-03 7.7543
14 -247.548977 0.901E-03 1.218707 0.557E-02 0.061816 0.168E-03 9.2021
18 -247.549068 0.771E-03 1.220314 0.507E-02 0.061795 0.131E-03 10.6888
20 -247.548940 0.643E-03 1.219384 0.432E-02 0.061778 0.111E-03 11.8038
23 -247.549039 0.602E-03 1.218982 0.389E-02 0.061832 0.107E-03 12.9236
26 -247.548890 0.549E-03 1.218422 0.348E-02 0.061793 0.101E-03 14.0223
28 -247.548729 0.518E-03 1.217346 0.314E-02 0.061770 0.108E-03 15.2244
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.177489902852924E-002
-------
.. >>>>> [ RES MEM : 3.356499 GB ] [ VIRT MEM : 14.363552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.095554 s ] [ CPU TIME: 9701.636842 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.356499 GB ] [ VIRT MEM : 14.363552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.097672 s ] [ CPU TIME: 9701.910669 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6940973760271342
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.28302845
# PT2 -0.26571991 0.00049962
# rPT2 -0.25026012 0.00047055
#
# E+PT2 -247.54874837 0.00049962
# E+rPT2 -247.53328857 0.00047055
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.307108264776566E-002
E = -247.283028453811
Variance = 1.21747893452582 +/- 3.028649517595539E-003
PT norm = 0.248545567308148 +/- 2.091393987939925E-004
PT2 = -0.265719913073466 +/- 4.996167617057116E-004
rPT2 = -0.250260119462785 +/- 4.705486654118833E-004
E+PT2 = -247.548748366885 +/- 4.996167617057116E-004
E+rPT2 = -247.533288573274 +/- 4.705486654118833E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.858488685249
Vee = 287.999372054858
Vecp = 0.000000000000000E+000
T = 247.054110606738
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3061 -247.58922833
-0.3651 -247.58886399
-0.4241 -247.58783581
-0.4794 -247.58701674
-0.5275 -247.58602151
-0.5662 -247.58527853
-0.5953 -247.58546569
=========== ===================
* Number of unique alpha determinants 10456
* Number of unique beta determinants 10450
.. >>>>> [ RES MEM : 3.362774 GB ] [ VIRT MEM : 14.363552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.651595 s ] [ CPU TIME: 9815.352412 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1697725094854832
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.2830284538 0.023071 0.158E-01
1 -247.3393818203 0.014043 0.627E-03
2 -247.3402254064 0.013618 0.415E-04
3 -247.3402904260 0.013612 0.120E-05
4 -247.3402932485 0.013610 0.448E-07
5 -247.3402933531 0.013610 0.169E-08
6 -247.3402933572 0.013610 0.684E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.429779 GB ] [ VIRT MEM : 14.470985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.582771 s ] [ CPU TIME: 9934.355709 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.400532 GB ] [ VIRT MEM : 14.406525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.586702 s ] [ CPU TIME: 9934.863442 s ] <<<<< ..
* Energy of state 1 -247.3402933572475
* S^2 of state 1 0.1360970780603141E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.357109 GB ] [ VIRT MEM : 14.362320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.561930 s ] [ CPU TIME: 10060.984010 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.357109 GB ] [ VIRT MEM : 14.362320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.577005 s ] [ CPU TIME: 10062.912908 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -247.3402933572475
.. >>>>> [ RES MEM : 3.371830 GB ] [ VIRT MEM : 14.375843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.592519 s ] [ CPU TIME: 10064.898283 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.371830 GB ] [ VIRT MEM : 14.375843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.594099 s ] [ CPU TIME: 10065.102779 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 121860
* Number of fragmented tasks 16982
* Number of threads for PT2 128
* Memory (Gb) 1.583362968266010
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.555476 0.282E-02 1.061698 0.166E-01 0.046232 0.493E-03 8.6665
6 -247.554371 0.134E-02 1.059203 0.859E-02 0.045947 0.237E-03 10.6455
7 -247.553519 0.140E-02 1.054551 0.885E-02 0.045766 0.247E-03 12.0562
8 -247.553273 0.123E-02 1.054187 0.762E-02 0.045688 0.227E-03 13.6408
9 -247.553061 0.110E-02 1.053080 0.679E-02 0.045645 0.204E-03 15.1133
11 -247.552557 0.933E-03 1.050877 0.581E-02 0.045526 0.173E-03 16.5929
12 -247.552958 0.944E-03 1.053205 0.580E-02 0.045588 0.169E-03 17.8521
13 -247.552859 0.872E-03 1.052530 0.537E-02 0.045573 0.156E-03 19.1486
14 -247.552957 0.813E-03 1.052879 0.498E-02 0.045598 0.147E-03 20.4172
15 -247.552999 0.713E-03 1.052558 0.459E-02 0.045630 0.126E-03 21.4943
17 -247.553126 0.645E-03 1.053513 0.412E-02 0.045648 0.114E-03 22.6270
18 -247.553100 0.608E-03 1.052683 0.398E-02 0.045662 0.108E-03 23.8175
19 -247.553125 0.576E-03 1.052993 0.377E-02 0.045663 0.102E-03 25.3217
20 -247.553032 0.554E-03 1.052464 0.361E-02 0.045648 0.982E-04 26.5670
22 -247.552867 0.483E-03 1.051552 0.336E-02 0.045609 0.834E-04 27.9549
23 -247.552805 0.465E-03 1.051097 0.324E-02 0.045603 0.799E-04 28.9594
25 -247.552660 0.440E-03 1.049940 0.313E-02 0.045589 0.744E-04 30.8979
27 -247.552812 0.444E-03 1.049913 0.300E-02 0.045650 0.853E-04 33.0517
28 -247.552805 0.428E-03 1.049706 0.290E-02 0.045654 0.823E-04 34.3811
29 -247.552780 0.414E-03 1.049544 0.280E-02 0.045650 0.794E-04 35.7802
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.564979843308557E-002
-------
.. >>>>> [ RES MEM : 4.502567 GB ] [ VIRT MEM : 15.504906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.475258 s ] [ CPU TIME: 14764.836949 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.502567 GB ] [ VIRT MEM : 15.504906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.476870 s ] [ CPU TIME: 14765.046650 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7546716520626547
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.34029336
# PT2 -0.21248656 0.00041373
# rPT2 -0.20321006 0.00039567
#
# E+PT2 -247.55277992 0.00041373
# E+rPT2 -247.54350342 0.00039567
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.360970780603141E-002
E = -247.340293357248
Variance = 1.04954394647128 +/- 2.797247199387093E-003
PT norm = 0.213658134488452 +/- 1.858966299770091E-004
PT2 = -0.212486559415480 +/- 4.137345969571616E-004
rPT2 = -0.203210061087271 +/- 3.956722390011896E-004
E+PT2 = -247.552779916663 +/- 4.137345969571616E-004
E+rPT2 = -247.543503418335 +/- 3.956722390011896E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.872653271451
Vee = 287.925531807656
Vecp = 0.000000000000000E+000
T = 247.084850536707
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2503 -247.58762152
-0.3061 -247.58840741
-0.3651 -247.58849356
-0.4241 -247.58795058
-0.4794 -247.58738254
-0.5275 -247.58663618
-0.5662 -247.58603266
=========== ===================
* Number of unique alpha determinants 20405
* Number of unique beta determinants 20418
.. >>>>> [ RES MEM : 4.497009 GB ] [ VIRT MEM : 15.494007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.676265 s ] [ CPU TIME: 14976.770268 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3368084840476513
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.3402933572 0.013610 0.103E-01
1 -247.3801066411 0.007139 0.297E-03
2 -247.3807620650 0.006989 0.159E-04
3 -247.3807934327 0.006981 0.656E-06
4 -247.3807950735 0.006980 0.293E-07
5 -247.3807951498 0.006981 0.147E-08
6 -247.3807951536 0.006981 0.769E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.620964 GB ] [ VIRT MEM : 15.705875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.268019 s ] [ CPU TIME: 15180.733166 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.484310 GB ] [ VIRT MEM : 15.491020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.282036 s ] [ CPU TIME: 15182.540717 s ] <<<<< ..
* Energy of state 1 -247.3807951536344
* S^2 of state 1 0.6980823437977440E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.480083 GB ] [ VIRT MEM : 15.491020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.550310 s ] [ CPU TIME: 15308.293546 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.485092 GB ] [ VIRT MEM : 15.491020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.606546 s ] [ CPU TIME: 15315.490948 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -247.3807951536344
.. >>>>> [ RES MEM : 4.500786 GB ] [ VIRT MEM : 15.509525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.641655 s ] [ CPU TIME: 15319.983500 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.500927 GB ] [ VIRT MEM : 15.509525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.644638 s ] [ CPU TIME: 15320.365470 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 245274
* Number of fragmented tasks 22326
* Number of threads for PT2 128
* Memory (Gb) 3.155326004326343
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.555726 0.289E-02 0.917338 0.194E-01 0.035272 0.494E-03 8.5383
34 -247.556776 0.368E-03 0.924270 0.222E-02 0.035425 0.834E-04 9.7648
41 -247.556875 0.327E-03 0.924752 0.200E-02 0.035445 0.703E-04 11.2079
46 -247.556741 0.295E-03 0.924117 0.187E-02 0.035416 0.619E-04 12.2295
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.542042218394245E-002
-------
.. >>>>> [ RES MEM : 5.920158 GB ] [ VIRT MEM : 17.150299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.907495 s ] [ CPU TIME: 16935.768915 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.920158 GB ] [ VIRT MEM : 17.150299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.916174 s ] [ CPU TIME: 16936.880527 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7965420914141051
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.38079515
# PT2 -0.17603649 0.00028872
# rPT2 -0.17001451 0.00027884
#
# E+PT2 -247.55683164 0.00028872
# E+rPT2 -247.55080966 0.00027884
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.980823437977440E-003
E = -247.380795153634
Variance = 0.924962363973063 +/- 1.766167496166660E-003
PT norm = 0.188203140738784 +/- 1.641291083164977E-004
PT2 = -0.176036490648091 +/- 2.887169835641763E-004
rPT2 = -0.170014505100053 +/- 2.788403409652719E-004
E+PT2 = -247.556831644282 +/- 2.887169835641763E-004
E+rPT2 = -247.550809658734 +/- 2.788403409652719E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.861474257728
Vee = 287.855688119276
Vecp = 0.000000000000000E+000
T = 247.103013414977
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2032 -247.58822933
-0.2503 -247.58789458
-0.3061 -247.58827918
-0.3651 -247.58837642
-0.4241 -247.58801905
-0.4794 -247.58759169
-0.5275 -247.58700499
=========== ===================
* Number of unique alpha determinants 40112
* Number of unique beta determinants 40110
.. >>>>> [ RES MEM : 4.462505 GB ] [ VIRT MEM : 15.441788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.318541 s ] [ CPU TIME: 17141.957948 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6696731783449650
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.3807951536 0.006981 0.595E-02
1 -247.4046114227 0.004051 0.184E-03
2 -247.4051314306 0.004073 0.126E-04
3 -247.4051645682 0.004130 0.115E-05
4 -247.4051674427 0.004141 0.845E-07
5 -247.4051676702 0.004146 0.672E-08
6 -247.4051676881 0.004148 0.535E-09
7 -247.4051676896 0.004148 0.442E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.747868 GB ] [ VIRT MEM : 15.871487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.973335 s ] [ CPU TIME: 17610.090376 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.459877 GB ] [ VIRT MEM : 15.441788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.997849 s ] [ CPU TIME: 17613.225955 s ] <<<<< ..
* Energy of state 1 -247.4051676895760
* S^2 of state 1 0.4147955073589423E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.453926 GB ] [ VIRT MEM : 15.441788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.024786 s ] [ CPU TIME: 17790.840938 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.453926 GB ] [ VIRT MEM : 15.441788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.101516 s ] [ CPU TIME: 17800.663896 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -247.4051676895760
.. >>>>> [ RES MEM : 4.493046 GB ] [ VIRT MEM : 15.484764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.162527 s ] [ CPU TIME: 17808.472540 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.493069 GB ] [ VIRT MEM : 15.484764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.167527 s ] [ CPU TIME: 17809.112798 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 465544
* Number of fragmented tasks 26234
* Number of threads for PT2 128
* Memory (Gb) 6.299252076447010
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.560136 0.159E-02 0.852707 0.652E-02 0.029627 0.372E-03 11.3627
18 -247.560710 0.749E-03 0.851759 0.385E-02 0.029894 0.176E-03 12.8509
19 -247.560531 0.731E-03 0.850415 0.389E-02 0.029875 0.168E-03 13.9977
22 -247.560523 0.703E-03 0.850981 0.372E-02 0.029850 0.156E-03 15.5502
26 -247.559995 0.672E-03 0.847756 0.365E-02 0.029763 0.143E-03 16.9892
29 -247.560013 0.605E-03 0.847578 0.335E-02 0.029778 0.127E-03 18.5857
32 -247.559754 0.574E-03 0.845848 0.328E-02 0.029739 0.118E-03 20.2192
35 -247.559598 0.537E-03 0.844912 0.309E-02 0.029710 0.109E-03 21.7465
39 -247.559650 0.491E-03 0.844487 0.283E-02 0.029742 0.100E-03 23.0262
42 -247.559646 0.462E-03 0.844619 0.269E-02 0.029735 0.942E-04 24.0864
45 -247.559566 0.438E-03 0.844394 0.252E-02 0.029711 0.910E-04 25.2406
49 -247.559431 0.412E-03 0.843873 0.237E-02 0.029677 0.860E-04 26.9597
52 -247.559554 0.430E-03 0.844196 0.242E-02 0.029713 0.892E-04 28.6661
62 -247.559582 0.386E-03 0.844301 0.217E-02 0.029716 0.795E-04 29.8803
63 -247.559599 0.380E-03 0.844396 0.214E-02 0.029720 0.783E-04 31.0329
71 -247.559458 0.339E-03 0.843791 0.190E-02 0.029689 0.700E-04 32.2158
75 -247.559527 0.327E-03 0.844425 0.189E-02 0.029694 0.665E-04 33.2361
80 -247.559724 0.303E-03 0.845402 0.179E-02 0.029737 0.606E-04 34.7212
84 -247.559781 0.300E-03 0.845727 0.182E-02 0.029748 0.588E-04 36.2197
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.976590318851484E-002
-------
.. >>>>> [ RES MEM : 4.786232 GB ] [ VIRT MEM : 15.779171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.737744 s ] [ CPU TIME: 22582.154941 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.786232 GB ] [ VIRT MEM : 15.779171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.742359 s ] [ CPU TIME: 22582.747320 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8211313532919311
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.40516769
# PT2 -0.15477417 0.00027835
# rPT2 -0.15030034 0.00027031
#
# E+PT2 -247.55994186 0.00027835
# E+rPT2 -247.55546803 0.00027031
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.147955073589423E-003
E = -247.405167689576
Variance = 0.847015108946236 +/- 1.698178617793318E-003
PT norm = 0.172527977987673 +/- 1.569523632226109E-004
PT2 = -0.154774166387343 +/- 2.783514021205655E-004
rPT2 = -0.150300340988285 +/- 2.703055143491276E-004
E+PT2 = -247.559941855963 +/- 2.783514021205655E-004
E+rPT2 = -247.555468030564 +/- 2.703055143491276E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.859332280887
Vee = 287.808787012514
Vecp = 0.000000000000000E+000
T = 247.123400008956
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1700 -247.59098335
-0.2032 -247.58927918
-0.2503 -247.58853946
-0.3061 -247.58859301
-0.3651 -247.58858340
-0.4241 -247.58826175
-0.4794 -247.58788439
=========== ===================
* Number of unique alpha determinants 73262
* Number of unique beta determinants 73267
.. >>>>> [ RES MEM : 4.937832 GB ] [ VIRT MEM : 15.944725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.259921 s ] [ CPU TIME: 22937.795967 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.302685961127281
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4051676896 0.004148 0.359E-02
1 -247.4196965977 0.003600 0.293E-03
2 -247.4202018621 0.003738 0.272E-04
3 -247.4202777931 0.003867 0.328E-05
4 -247.4202864480 0.003897 0.377E-06
5 -247.4202873522 0.003908 0.376E-07
6 -247.4202874529 0.003913 0.412E-08
7 -247.4202874634 0.003915 0.445E-09
8 -247.4202874645 0.003915 0.424E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.739540 GB ] [ VIRT MEM : 15.968937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276.555360 s ] [ CPU TIME: 24264.993494 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.134037 GB ] [ VIRT MEM : 15.109550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276.605759 s ] [ CPU TIME: 24271.441751 s ] <<<<< ..
* Energy of state 1 -247.4202874645252
* S^2 of state 1 0.3915067256600565E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.017311 GB ] [ VIRT MEM : 15.003780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.673180 s ] [ CPU TIME: 24411.516685 s ] <<<<< ..
* Number of generators 655355
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.733654 GB ] [ VIRT MEM : 14.702045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.914595 s ] [ CPU TIME: 24442.416933 s ] <<<<< ..
* Number of selectors 655355
* pt2_n_tasks_max 66
* PT2 Energy denominator -247.4202874645252
.. >>>>> [ RES MEM : 3.817703 GB ] [ VIRT MEM : 14.792866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.160357 s ] [ CPU TIME: 24473.875002 s ] <<<<< ..
* Number of generators 655355
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.817703 GB ] [ VIRT MEM : 14.792866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.168775 s ] [ CPU TIME: 24474.950910 s ] <<<<< ..
* Number of selectors 655355
* pt2_n_tasks_max 66
* Number of tasks 927313
* Number of fragmented tasks 28958
* Number of threads for PT2 128
* Memory (Gb) 12.58717036563903
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.563272 0.182E-03 0.799851 0.736E-02 0.026746 0.209E-03 13.2981
4 -247.562383 0.981E-03 0.795238 0.706E-02 0.026556 0.251E-03 16.0017
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.641466556857363E-002
-------
.. >>>>> [ RES MEM : 4.078255 GB ] [ VIRT MEM : 15.105591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.510413 s ] [ CPU TIME: 26660.945214 s ] <<<<< ..
* Number of generators 655355
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.078255 GB ] [ VIRT MEM : 15.105591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.519593 s ] [ CPU TIME: 26662.119459 s ] <<<<< ..
* Number of selectors 655355
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8366796118003249
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42028746
# PT2 -0.14127213 0.00110045
# rPT2 -0.13763650 0.00107213
#
# E+PT2 -247.56155959 0.00110045
# E+rPT2 -247.55792397 0.00107213
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.915067256600565E-003
E = -247.420287464525
Variance = 0.790172433849273 +/- 7.083360483121904E-003
PT norm = 0.162525891994395 +/- 7.310617727119708E-004
PT2 = -0.141272125474790 +/- 1.100454447196647E-003
rPT2 = -0.137636503270863 +/- 1.072134376204630E-003
E+PT2 = -247.561559590000 +/- 1.100454447196647E-003
E+rPT2 = -247.557923967796 +/- 1.072134376204630E-003
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.861225878427
Vee = 287.772964898174
Vecp = 0.000000000000000E+000
T = 247.145995945887
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1503 -247.58461624
-0.1700 -247.58849533
-0.2032 -247.58860680
-0.2503 -247.58832144
-0.3061 -247.58843667
-0.3651 -247.58846705
-0.4241 -247.58822116
=========== ===================
* Number of unique alpha determinants 127398
* Number of unique beta determinants 127882
.. >>>>> [ RES MEM : 4.063435 GB ] [ VIRT MEM : 15.097515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.536004 s ] [ CPU TIME: 27277.233314 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.507325243204832
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4202874645 0.003915 0.238E-02
1 -247.4304569091 0.003682 0.234E-03
2 -247.4308743547 0.003826 0.434E-04
3 -247.4309733140 0.003982 0.452E-05
4 -247.4309864826 0.004007 0.618E-06
5 -247.4309880207 0.004023 0.752E-07
6 -247.4309882269 0.004033 0.102E-07
7 -247.4309882545 0.004036 0.152E-08
8 -247.4309882584 0.004037 0.175E-09
9 -247.4309882589 0.004038 0.188E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.563400 GB ] [ VIRT MEM : 17.090881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 335.504359 s ] [ CPU TIME: 30504.865004 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.293861 GB ] [ VIRT MEM : 15.372120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 335.603549 s ] [ CPU TIME: 30517.528396 s ] <<<<< ..
* Energy of state 1 -247.4309882589372
* S^2 of state 1 0.4037616025704914E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.086952 GB ] [ VIRT MEM : 15.131931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 342.475610 s ] [ CPU TIME: 30669.586545 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.913261 GB ] [ VIRT MEM : 14.941364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 342.889885 s ] [ CPU TIME: 30722.567611 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
* PT2 Energy denominator -247.4309882589372
.. >>>>> [ RES MEM : 4.096893 GB ] [ VIRT MEM : 15.147373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.293972 s ] [ CPU TIME: 30774.290843 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.104649 GB ] [ VIRT MEM : 15.156155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.315693 s ] [ CPU TIME: 30777.071320 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
* Number of tasks 1783640
* Number of fragmented tasks 31925
* Number of threads for PT2 128
* Memory (Gb) 25.16300746202469
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.563491 0.337E-02 0.758579 0.217E-01 0.024166 0.573E-03 48.5974
4 -247.563325 0.228E-02 0.756305 0.150E-01 0.024168 0.383E-03 61.7517
5 -247.562800 0.182E-02 0.756506 0.113E-01 0.023973 0.357E-03 72.7484
6 -247.562048 0.166E-02 0.750668 0.110E-01 0.023892 0.300E-03 85.8429
7 -247.562563 0.149E-02 0.754195 0.992E-02 0.023961 0.261E-03 95.9475
8 -247.562889 0.135E-02 0.756492 0.889E-02 0.024001 0.234E-03 108.2500
9 -247.563491 0.134E-02 0.760312 0.875E-02 0.024100 0.230E-03 119.9824
10 -247.563691 0.121E-02 0.762636 0.815E-02 0.024104 0.205E-03 125.0047
11 -247.563879 0.116E-02 0.763828 0.758E-02 0.024131 0.202E-03 129.6526
12 -247.563676 0.107E-02 0.762812 0.698E-02 0.024097 0.187E-03 140.8890
13 -247.563422 0.102E-02 0.761330 0.658E-02 0.024056 0.177E-03 148.9520
14 -247.563381 0.943E-03 0.761837 0.611E-02 0.024030 0.166E-03 159.3510
15 -247.563367 0.877E-03 0.761508 0.569E-02 0.024033 0.154E-03 170.2897
17 -247.563726 0.892E-03 0.763866 0.565E-02 0.024093 0.157E-03 174.5536
18 -247.563440 0.889E-03 0.762564 0.548E-02 0.024030 0.161E-03 186.1009
19 -247.563940 0.982E-03 0.765188 0.582E-02 0.024133 0.185E-03 195.9350
20 -247.563895 0.932E-03 0.765251 0.552E-02 0.024114 0.176E-03 207.2688
21 -247.563932 0.886E-03 0.765708 0.527E-02 0.024109 0.168E-03 208.6191
22 -247.563910 0.845E-03 0.765467 0.503E-02 0.024106 0.160E-03 217.1160
23 -247.563987 0.807E-03 0.766290 0.485E-02 0.024108 0.151E-03 224.4520
24 -247.563920 0.775E-03 0.766153 0.464E-02 0.024089 0.145E-03 233.0792
25 -247.564039 0.753E-03 0.767695 0.471E-02 0.024084 0.139E-03 239.1159
27 -247.564317 0.731E-03 0.769593 0.456E-02 0.024119 0.135E-03 250.1770
28 -247.564383 0.707E-03 0.769944 0.441E-02 0.024131 0.130E-03 260.5337
29 -247.564369 0.682E-03 0.769640 0.426E-02 0.024133 0.126E-03 270.3373
30 -247.564285 0.664E-03 0.768919 0.418E-02 0.024125 0.122E-03 280.8937
31 -247.564151 0.622E-03 0.768320 0.399E-02 0.024091 0.112E-03 285.2197
32 -247.564283 0.617E-03 0.768827 0.390E-02 0.024121 0.112E-03 297.0853
33 -247.564202 0.603E-03 0.768292 0.381E-02 0.024107 0.110E-03 301.2564
34 -247.564154 0.587E-03 0.768077 0.371E-02 0.024096 0.107E-03 312.3669
35 -247.564364 0.608E-03 0.769123 0.375E-02 0.024138 0.113E-03 319.2854
36 -247.564365 0.613E-03 0.768949 0.377E-02 0.024146 0.111E-03 327.0537
37 -247.564311 0.598E-03 0.768677 0.368E-02 0.024136 0.109E-03 330.2627
39 -247.564599 0.614E-03 0.770155 0.369E-02 0.024193 0.113E-03 338.9159
40 -247.564638 0.600E-03 0.770351 0.360E-02 0.024204 0.111E-03 340.2275
41 -247.564485 0.605E-03 0.769435 0.363E-02 0.024178 0.111E-03 349.5461
42 -247.564480 0.590E-03 0.769443 0.354E-02 0.024174 0.109E-03 359.0452
43 -247.564566 0.585E-03 0.769308 0.347E-02 0.024212 0.110E-03 372.3575
45 -247.564367 0.578E-03 0.767930 0.348E-02 0.024186 0.107E-03 377.1416
46 -247.564354 0.566E-03 0.767904 0.340E-02 0.024181 0.105E-03 381.0358
47 -247.564268 0.561E-03 0.767842 0.337E-02 0.024151 0.103E-03 391.0807
49 -247.564391 0.570E-03 0.768367 0.344E-02 0.024178 0.104E-03 397.5713
50 -247.564366 0.559E-03 0.768311 0.337E-02 0.024171 0.102E-03 404.2576
51 -247.564338 0.549E-03 0.768120 0.331E-02 0.024166 0.100E-03 411.9063
52 -247.564351 0.538E-03 0.768340 0.325E-02 0.024163 0.984E-04 415.9770
54 -247.564223 0.530E-03 0.767598 0.319E-02 0.024142 0.971E-04 425.0361
55 -247.564216 0.521E-03 0.767499 0.313E-02 0.024142 0.954E-04 427.8884
56 -247.564152 0.515E-03 0.767046 0.311E-02 0.024132 0.941E-04 429.7980
58 -247.564182 0.499E-03 0.767411 0.302E-02 0.024132 0.911E-04 439.7013
60 -247.564200 0.483E-03 0.767462 0.292E-02 0.024137 0.882E-04 441.6632
61 -247.564347 0.497E-03 0.768202 0.296E-02 0.024165 0.913E-04 449.2694
62 -247.564350 0.489E-03 0.768429 0.292E-02 0.024161 0.899E-04 450.4046
63 -247.564283 0.490E-03 0.768163 0.293E-02 0.024145 0.900E-04 466.9278
68 -247.564438 0.467E-03 0.768945 0.280E-02 0.024177 0.855E-04 468.3417
69 -247.564401 0.462E-03 0.768767 0.276E-02 0.024169 0.845E-04 473.5386
70 -247.564477 0.461E-03 0.769192 0.276E-02 0.024184 0.846E-04 476.0143
71 -247.564497 0.455E-03 0.769164 0.272E-02 0.024191 0.837E-04 482.4418
73 -247.564562 0.461E-03 0.769716 0.274E-02 0.024196 0.849E-04 485.6427
74 -247.564521 0.456E-03 0.769469 0.271E-02 0.024189 0.840E-04 495.0406
75 -247.564588 0.455E-03 0.769855 0.270E-02 0.024201 0.837E-04 496.2554
76 -247.564618 0.450E-03 0.770036 0.267E-02 0.024207 0.828E-04 501.0348
77 -247.564594 0.445E-03 0.769813 0.265E-02 0.024204 0.817E-04 507.4427
78 -247.564548 0.442E-03 0.769583 0.262E-02 0.024195 0.812E-04 512.0899
79 -247.564498 0.439E-03 0.769264 0.261E-02 0.024187 0.806E-04 513.9628
80 -247.564495 0.433E-03 0.769112 0.258E-02 0.024190 0.796E-04 523.5356
82 -247.564513 0.423E-03 0.769220 0.252E-02 0.024192 0.777E-04 528.8891
83 -247.564534 0.418E-03 0.769302 0.249E-02 0.024198 0.770E-04 530.4019
84 -247.564483 0.416E-03 0.768981 0.248E-02 0.024189 0.766E-04 537.3025
86 -247.564315 0.413E-03 0.767792 0.250E-02 0.024166 0.750E-04 542.8233
87 -247.564340 0.409E-03 0.767915 0.247E-02 0.024171 0.742E-04 551.1355
89 -247.564297 0.401E-03 0.767783 0.242E-02 0.024162 0.729E-04 553.4784
90 -247.564280 0.397E-03 0.767681 0.239E-02 0.024159 0.721E-04 555.8079
91 -247.564245 0.394E-03 0.767612 0.237E-02 0.024149 0.720E-04 564.7908
92 -247.564299 0.394E-03 0.767874 0.236E-02 0.024160 0.720E-04 567.3336
93 -247.564283 0.390E-03 0.767818 0.233E-02 0.024156 0.713E-04 569.6458
94 -247.564283 0.386E-03 0.767800 0.231E-02 0.024156 0.706E-04 571.9386
96 -247.564253 0.378E-03 0.767701 0.226E-02 0.024148 0.693E-04 578.6572
97 -247.564241 0.372E-03 0.768057 0.224E-02 0.024133 0.680E-04 585.4454
98 -247.564271 0.369E-03 0.768257 0.222E-02 0.024138 0.675E-04 586.8252
100 -247.564335 0.365E-03 0.768553 0.219E-02 0.024151 0.668E-04 588.9656
101 -247.564392 0.365E-03 0.768874 0.219E-02 0.024161 0.669E-04 590.9456
103 -247.564387 0.361E-03 0.768803 0.216E-02 0.024161 0.661E-04 599.4945
104 -247.564357 0.359E-03 0.768613 0.214E-02 0.024157 0.657E-04 605.5666
105 -247.564377 0.356E-03 0.768690 0.213E-02 0.024161 0.652E-04 614.3995
109 -247.564433 0.349E-03 0.769129 0.210E-02 0.024168 0.635E-04 617.6253
110 -247.564470 0.348E-03 0.769399 0.210E-02 0.024173 0.631E-04 619.3612
111 -247.564449 0.346E-03 0.769279 0.209E-02 0.024169 0.627E-04 623.8476
113 -247.564470 0.341E-03 0.769461 0.206E-02 0.024171 0.618E-04 629.6425
114 -247.564435 0.340E-03 0.769262 0.205E-02 0.024164 0.616E-04 641.4578
117 -247.564508 0.335E-03 0.769713 0.202E-02 0.024176 0.608E-04 643.5248
119 -247.564571 0.333E-03 0.770118 0.200E-02 0.024187 0.603E-04 661.6648
123 -247.564557 0.324E-03 0.770085 0.197E-02 0.024183 0.582E-04 663.5212
124 -247.564519 0.324E-03 0.769895 0.196E-02 0.024175 0.583E-04 668.6775
125 -247.564501 0.321E-03 0.769815 0.195E-02 0.024171 0.580E-04 674.8271
126 -247.564468 0.321E-03 0.769651 0.194E-02 0.024164 0.579E-04 681.5194
127 -247.564465 0.318E-03 0.769641 0.192E-02 0.024163 0.574E-04 684.6719
128 -247.564448 0.316E-03 0.769498 0.191E-02 0.024161 0.570E-04 690.7846
131 -247.564531 0.313E-03 0.770104 0.191E-02 0.024173 0.561E-04 693.4791
132 -247.564546 0.311E-03 0.770257 0.190E-02 0.024174 0.557E-04 695.8422
133 -247.564564 0.306E-03 0.770054 0.186E-02 0.024188 0.553E-04 699.9099
135 -247.564599 0.304E-03 0.770296 0.185E-02 0.024193 0.548E-04 702.2275
137 -247.564585 0.300E-03 0.770192 0.182E-02 0.024191 0.540E-04 710.3705
138 -247.564594 0.298E-03 0.770280 0.181E-02 0.024192 0.537E-04 713.1586
139 -247.564624 0.297E-03 0.770457 0.181E-02 0.024197 0.535E-04 719.1027
141 -247.564708 0.299E-03 0.770764 0.180E-02 0.024217 0.547E-04 721.3383
143 -247.564662 0.293E-03 0.770369 0.178E-02 0.024212 0.529E-04 727.7663
144 -247.564638 0.292E-03 0.770264 0.177E-02 0.024207 0.528E-04 729.0366
145 -247.564671 0.292E-03 0.770548 0.178E-02 0.024211 0.525E-04 731.3863
146 -247.564667 0.290E-03 0.770503 0.177E-02 0.024211 0.522E-04 733.3299
147 -247.564635 0.290E-03 0.770298 0.177E-02 0.024206 0.520E-04 737.7569
148 -247.564638 0.288E-03 0.770295 0.176E-02 0.024206 0.517E-04 739.1804
149 -247.564657 0.287E-03 0.770380 0.175E-02 0.024210 0.515E-04 742.6433
150 -247.564647 0.285E-03 0.770394 0.174E-02 0.024208 0.512E-04 744.7619
152 -247.564627 0.282E-03 0.770251 0.172E-02 0.024205 0.506E-04 752.4221
153 -247.564598 0.281E-03 0.770083 0.172E-02 0.024200 0.505E-04 753.5134
154 -247.564579 0.281E-03 0.769988 0.170E-02 0.024196 0.510E-04 759.1680
155 -247.564572 0.279E-03 0.769957 0.169E-02 0.024194 0.507E-04 765.7080
156 -247.564586 0.278E-03 0.770000 0.168E-02 0.024198 0.505E-04 767.2427
157 -247.564577 0.276E-03 0.769920 0.167E-02 0.024197 0.502E-04 772.1333
159 -247.564615 0.274E-03 0.770107 0.165E-02 0.024204 0.498E-04 775.7270
160 -247.564605 0.272E-03 0.770049 0.164E-02 0.024202 0.495E-04 778.8737
162 -247.564635 0.276E-03 0.770260 0.167E-02 0.024206 0.500E-04 783.4705
163 -247.564660 0.277E-03 0.770352 0.167E-02 0.024213 0.501E-04 785.9689
165 -247.564696 0.276E-03 0.770593 0.167E-02 0.024219 0.499E-04 793.9997
168 -247.564653 0.273E-03 0.770334 0.165E-02 0.024212 0.492E-04 795.3065
169 -247.564620 0.273E-03 0.770118 0.166E-02 0.024206 0.492E-04 801.1223
170 -247.564633 0.272E-03 0.770106 0.165E-02 0.024211 0.491E-04 805.3941
171 -247.564650 0.271E-03 0.770222 0.164E-02 0.024214 0.489E-04 809.6523
172 -247.564647 0.269E-03 0.770200 0.163E-02 0.024213 0.486E-04 811.5886
173 -247.564651 0.268E-03 0.770205 0.162E-02 0.024214 0.484E-04 814.5435
174 -247.564666 0.257E-03 0.770186 0.158E-02 0.024220 0.462E-04 818.4907
175 -247.564693 0.257E-03 0.770409 0.158E-02 0.024223 0.460E-04 821.8838
177 -247.564686 0.255E-03 0.770423 0.157E-02 0.024220 0.457E-04 823.1513
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.421629888407403E-002
-------
.. >>>>> [ RES MEM : 4.543186 GB ] [ VIRT MEM : 15.689404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1173.848145 s ] [ CPU TIME: 136182.855008 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.474792 GB ] [ VIRT MEM : 15.596619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1173.888587 s ] [ CPU TIME: 136182.895330 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8457864486343530
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.43098826
# PT2 -0.13367412 0.00025447
# rPT2 -0.13051357 0.00024845
#
# E+PT2 -247.56466238 0.00025447
# E+rPT2 -247.56150183 0.00024845
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.037616025704914E-003
E = -247.430988258937
Variance = 0.770281976744148 +/- 1.567072472030140E-003
PT norm = 0.155615869640837 +/- 1.464777632309766E-004
PT2 = -0.133674124407895 +/- 2.544697763554229E-004
rPT2 = -0.130513568816996 +/- 2.484531603653234E-004
E+PT2 = -247.564662383345 +/- 2.544697763554229E-004
E+rPT2 = -247.561501827754 +/- 2.484531603653234E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.871522232626
Vee = 287.750493632706
Vecp = 0.000000000000000E+000
T = 247.168062771141
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1376 -247.62705898
-0.1503 -247.59902925
-0.1700 -247.59404377
-0.2032 -247.59137361
-0.2503 -247.59000599
-0.3061 -247.58958741
-0.3651 -247.58935196
=========== ===================
* Number of unique alpha determinants 197909
* Number of unique beta determinants 197754
.. >>>>> [ RES MEM : 3.903324 GB ] [ VIRT MEM : 15.474247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1182.236885 s ] [ CPU TIME: 137147.155854 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.710829846560955
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4309882589 0.004038 0.253E-02
1 -247.4419476017 0.004931 0.209E-03
2 -247.4422623632 0.005051 0.161E-04
3 -247.4423029796 0.005143 0.197E-05
4 -247.4423080678 0.005165 0.270E-06
5 -247.4423087686 0.005168 0.399E-07
6 -247.4423088740 0.005169 0.559E-08
7 -247.4423088892 0.005170 0.734E-09
8 -247.4423088913 0.005170 0.120E-09
9 -247.4423088916 0.005170 0.186E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.551544 GB ] [ VIRT MEM : 19.006538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1238.299080 s ] [ CPU TIME: 143478.481884 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.934311 GB ] [ VIRT MEM : 15.483086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1238.502173 s ] [ CPU TIME: 143497.160172 s ] <<<<< ..
* Energy of state 1 -247.4423088915862
* S^2 of state 1 0.5170144423363891E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.919666 GB ] [ VIRT MEM : 15.483086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1254.006641 s ] [ CPU TIME: 143754.399174 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.984829 GB ] [ VIRT MEM : 15.553501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1254.823635 s ] [ CPU TIME: 143851.252443 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
* PT2 Energy denominator -247.4423088915862
.. >>>>> [ RES MEM : 4.316990 GB ] [ VIRT MEM : 15.903114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1255.679465 s ] [ CPU TIME: 143957.825434 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.317146 GB ] [ VIRT MEM : 15.903114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1255.716384 s ] [ CPU TIME: 143962.549919 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
* Number of tasks 3399586
* Number of fragmented tasks 32792
* Number of threads for PT2 128
* Memory (Gb) 50.31461475010961
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.572043 0.497E-02 0.764019 0.266E-01 0.022911 0.926E-03 141.8055
4 -247.570418 0.376E-02 0.755869 0.198E-01 0.022588 0.714E-03 177.9032
5 -247.569273 0.309E-02 0.749424 0.165E-01 0.022385 0.582E-03 210.8233
6 -247.568423 0.265E-02 0.744244 0.143E-01 0.022247 0.490E-03 245.2918
7 -247.568434 0.222E-02 0.742990 0.120E-01 0.022288 0.414E-03 280.0329
8 -247.568566 0.191E-02 0.741829 0.104E-01 0.022373 0.367E-03 316.2760
9 -247.568875 0.171E-02 0.744133 0.946E-02 0.022413 0.324E-03 348.9586
10 -247.568490 0.157E-02 0.742773 0.857E-02 0.022316 0.302E-03 357.7441
11 -247.568578 0.142E-02 0.742766 0.773E-02 0.022338 0.273E-03 372.9234
12 -247.568452 0.130E-02 0.741697 0.712E-02 0.022329 0.249E-03 404.3239
13 -247.568075 0.125E-02 0.740021 0.676E-02 0.022247 0.243E-03 428.9565
14 -247.567610 0.125E-02 0.737404 0.679E-02 0.022160 0.241E-03 458.3756
15 -247.567449 0.119E-02 0.736604 0.645E-02 0.022129 0.229E-03 484.2323
16 -247.567427 0.111E-02 0.736572 0.602E-02 0.022126 0.214E-03 489.2218
17 -247.567151 0.108E-02 0.735313 0.580E-02 0.022065 0.210E-03 506.2681
18 -247.567080 0.102E-02 0.734687 0.550E-02 0.022057 0.198E-03 532.1128
19 -247.567632 0.110E-02 0.738425 0.627E-02 0.022140 0.203E-03 562.8826
20 -247.567543 0.104E-02 0.737873 0.597E-02 0.022125 0.193E-03 592.8435
21 -247.567602 0.993E-03 0.738081 0.568E-02 0.022141 0.184E-03 599.1841
22 -247.567251 0.101E-02 0.736635 0.560E-02 0.022061 0.193E-03 622.7601
23 -247.567777 0.110E-02 0.739164 0.593E-02 0.022171 0.216E-03 633.7808
24 -247.567779 0.105E-02 0.739072 0.568E-02 0.022174 0.206E-03 654.6038
25 -247.567566 0.103E-02 0.737816 0.559E-02 0.022137 0.201E-03 670.2598
26 -247.567503 0.998E-03 0.737592 0.539E-02 0.022121 0.195E-03 675.2261
27 -247.567283 0.985E-03 0.736085 0.540E-02 0.022088 0.190E-03 707.2256
28 -247.567344 0.951E-03 0.736161 0.520E-02 0.022107 0.184E-03 732.4944
29 -247.567252 0.922E-03 0.735585 0.505E-02 0.022089 0.179E-03 758.6419
30 -247.567238 0.890E-03 0.735131 0.490E-02 0.022099 0.173E-03 786.3625
31 -247.567461 0.890E-03 0.736480 0.493E-02 0.022135 0.171E-03 800.0674
32 -247.567287 0.879E-03 0.735747 0.483E-02 0.022095 0.170E-03 830.3458
33 -247.567156 0.861E-03 0.734908 0.476E-02 0.022074 0.166E-03 845.6402
34 -247.567028 0.845E-03 0.734268 0.467E-02 0.022048 0.163E-03 874.8326
35 -247.567155 0.830E-03 0.735157 0.462E-02 0.022065 0.159E-03 887.2715
36 -247.567182 0.807E-03 0.735622 0.451E-02 0.022062 0.155E-03 896.9404
37 -247.567098 0.790E-03 0.734949 0.444E-02 0.022053 0.151E-03 908.0947
38 -247.567000 0.769E-03 0.734384 0.436E-02 0.022039 0.145E-03 918.7940
39 -247.567026 0.749E-03 0.734469 0.424E-02 0.022044 0.142E-03 927.8999
40 -247.567270 0.770E-03 0.735713 0.432E-02 0.022091 0.146E-03 941.8118
41 -247.567192 0.755E-03 0.735182 0.425E-02 0.022080 0.143E-03 966.0325
42 -247.566979 0.767E-03 0.733680 0.441E-02 0.022049 0.143E-03 994.5338
43 -247.567001 0.750E-03 0.733964 0.432E-02 0.022048 0.139E-03 1021.4311
44 -247.566893 0.738E-03 0.733324 0.428E-02 0.022030 0.137E-03 1027.3053
45 -247.567028 0.734E-03 0.733870 0.421E-02 0.022061 0.137E-03 1037.9047
46 -247.567251 0.752E-03 0.735193 0.433E-02 0.022098 0.139E-03 1043.8221
47 -247.567186 0.739E-03 0.734858 0.425E-02 0.022086 0.137E-03 1072.5871
48 -247.567054 0.735E-03 0.734040 0.424E-02 0.022066 0.135E-03 1078.2569
49 -247.567083 0.718E-03 0.734352 0.413E-02 0.022065 0.132E-03 1084.5598
50 -247.567131 0.705E-03 0.734656 0.405E-02 0.022072 0.130E-03 1104.5901
51 -247.567053 0.695E-03 0.734197 0.400E-02 0.022059 0.128E-03 1117.7205
52 -247.566956 0.688E-03 0.733334 0.402E-02 0.022051 0.125E-03 1128.8104
53 -247.567079 0.686E-03 0.734363 0.407E-02 0.022064 0.124E-03 1138.2209
54 -247.566992 0.679E-03 0.733805 0.404E-02 0.022050 0.122E-03 1152.1097
55 -247.566982 0.668E-03 0.733635 0.398E-02 0.022052 0.120E-03 1163.3134
56 -247.567015 0.657E-03 0.733701 0.391E-02 0.022060 0.118E-03 1167.2851
57 -247.566954 0.648E-03 0.733273 0.386E-02 0.022052 0.116E-03 1168.9443
58 -247.566962 0.637E-03 0.733216 0.380E-02 0.022057 0.115E-03 1189.6800
59 -247.567159 0.656E-03 0.734269 0.388E-02 0.022094 0.119E-03 1193.0742
60 -247.567083 0.650E-03 0.733734 0.385E-02 0.022083 0.117E-03 1202.1342
61 -247.567140 0.642E-03 0.734117 0.381E-02 0.022091 0.116E-03 1206.1537
62 -247.567171 0.632E-03 0.734303 0.375E-02 0.022096 0.114E-03 1213.3451
63 -247.567270 0.630E-03 0.734702 0.371E-02 0.022118 0.114E-03 1233.9719
64 -247.567315 0.621E-03 0.735099 0.367E-02 0.022123 0.112E-03 1243.4616
67 -247.567352 0.608E-03 0.734925 0.358E-02 0.022140 0.110E-03 1252.6161
68 -247.567274 0.604E-03 0.734527 0.355E-02 0.022124 0.110E-03 1263.5550
69 -247.567248 0.596E-03 0.734435 0.350E-02 0.022118 0.108E-03 1274.2608
70 -247.567304 0.590E-03 0.734664 0.346E-02 0.022130 0.108E-03 1277.2759
71 -247.567268 0.583E-03 0.734448 0.342E-02 0.022124 0.106E-03 1294.2157
72 -247.567258 0.575E-03 0.734351 0.337E-02 0.022124 0.105E-03 1296.2182
73 -247.567149 0.579E-03 0.733797 0.336E-02 0.022103 0.106E-03 1303.0088
74 -247.567105 0.572E-03 0.733563 0.332E-02 0.022094 0.105E-03 1324.4175
75 -247.567160 0.567E-03 0.733987 0.331E-02 0.022101 0.104E-03 1329.8439
76 -247.567079 0.566E-03 0.733573 0.329E-02 0.022084 0.104E-03 1342.3221
77 -247.567091 0.559E-03 0.733710 0.325E-02 0.022084 0.103E-03 1362.8908
78 -247.567055 0.552E-03 0.733408 0.322E-02 0.022081 0.101E-03 1370.7686
79 -247.567033 0.546E-03 0.733517 0.318E-02 0.022070 0.101E-03 1374.2228
80 -247.566946 0.546E-03 0.733033 0.318E-02 0.022054 0.101E-03 1393.4200
81 -247.566965 0.539E-03 0.733187 0.314E-02 0.022056 0.994E-04 1399.6522
82 -247.566983 0.533E-03 0.733259 0.311E-02 0.022060 0.983E-04 1416.2968
84 -247.566938 0.520E-03 0.732940 0.302E-02 0.022054 0.961E-04 1430.8801
85 -247.566894 0.515E-03 0.732719 0.299E-02 0.022045 0.954E-04 1440.3642
86 -247.566966 0.514E-03 0.733254 0.301E-02 0.022055 0.948E-04 1453.6185
87 -247.566995 0.509E-03 0.733468 0.298E-02 0.022058 0.937E-04 1466.5134
89 -247.566991 0.498E-03 0.733472 0.291E-02 0.022057 0.917E-04 1474.3408
90 -247.566925 0.497E-03 0.733106 0.290E-02 0.022044 0.915E-04 1479.1255
91 -247.566982 0.491E-03 0.733525 0.286E-02 0.022053 0.910E-04 1496.3895
92 -247.566945 0.487E-03 0.733253 0.284E-02 0.022047 0.902E-04 1506.5891
93 -247.566890 0.485E-03 0.732913 0.283E-02 0.022037 0.897E-04 1514.7319
94 -247.566835 0.483E-03 0.732632 0.282E-02 0.022027 0.894E-04 1520.2622
95 -247.566805 0.479E-03 0.732500 0.279E-02 0.022020 0.887E-04 1524.7253
96 -247.566782 0.474E-03 0.732302 0.277E-02 0.022017 0.878E-04 1532.9319
97 -247.566787 0.469E-03 0.732264 0.274E-02 0.022020 0.869E-04 1548.0446
98 -247.566828 0.466E-03 0.732518 0.272E-02 0.022027 0.863E-04 1553.1106
100 -247.566892 0.462E-03 0.732902 0.271E-02 0.022038 0.852E-04 1559.7534
101 -247.566924 0.459E-03 0.733119 0.269E-02 0.022042 0.845E-04 1566.8357
103 -247.566939 0.450E-03 0.733148 0.264E-02 0.022048 0.829E-04 1580.4501
104 -247.566925 0.445E-03 0.733019 0.260E-02 0.022047 0.822E-04 1600.1528
105 -247.566948 0.441E-03 0.733130 0.257E-02 0.022051 0.816E-04 1615.9895
107 -247.567013 0.436E-03 0.733522 0.254E-02 0.022061 0.805E-04 1622.4831
109 -247.566984 0.428E-03 0.733385 0.250E-02 0.022054 0.792E-04 1628.0927
110 -247.566910 0.431E-03 0.732920 0.252E-02 0.022043 0.793E-04 1637.9228
111 -247.566920 0.427E-03 0.733024 0.250E-02 0.022043 0.786E-04 1646.4370
112 -247.566926 0.423E-03 0.733012 0.247E-02 0.022046 0.779E-04 1651.8619
113 -247.566874 0.423E-03 0.732711 0.247E-02 0.022037 0.778E-04 1662.7647
114 -247.566889 0.419E-03 0.732741 0.245E-02 0.022041 0.772E-04 1678.7881
115 -247.566978 0.425E-03 0.733279 0.249E-02 0.022057 0.781E-04 1687.8740
118 -247.566971 0.415E-03 0.733243 0.243E-02 0.022055 0.761E-04 1695.3595
119 -247.567045 0.416E-03 0.733690 0.244E-02 0.022068 0.758E-04 1697.0411
120 -247.567000 0.415E-03 0.733436 0.243E-02 0.022059 0.757E-04 1711.6003
121 -247.566992 0.411E-03 0.733445 0.241E-02 0.022056 0.751E-04 1715.2734
122 -247.566961 0.409E-03 0.733240 0.240E-02 0.022051 0.746E-04 1725.8273
123 -247.566924 0.408E-03 0.733036 0.239E-02 0.022044 0.744E-04 1738.6823
124 -247.566919 0.404E-03 0.732999 0.237E-02 0.022044 0.738E-04 1760.1005
125 -247.566942 0.402E-03 0.733187 0.236E-02 0.022046 0.732E-04 1766.5238
126 -247.566983 0.401E-03 0.733504 0.236E-02 0.022052 0.728E-04 1785.1085
127 -247.567027 0.400E-03 0.733703 0.235E-02 0.022061 0.729E-04 1788.4218
128 -247.567035 0.397E-03 0.733765 0.233E-02 0.022062 0.723E-04 1798.3784
129 -247.567056 0.394E-03 0.733916 0.232E-02 0.022065 0.718E-04 1802.5834
131 -247.567014 0.390E-03 0.733680 0.229E-02 0.022057 0.709E-04 1816.0224
132 -247.567046 0.388E-03 0.733898 0.228E-02 0.022062 0.705E-04 1817.8039
133 -247.567099 0.387E-03 0.734419 0.227E-02 0.022063 0.703E-04 1822.8760
134 -247.567102 0.384E-03 0.734472 0.226E-02 0.022063 0.697E-04 1826.0526
135 -247.567086 0.382E-03 0.734313 0.225E-02 0.022062 0.692E-04 1830.5585
136 -247.567137 0.382E-03 0.734549 0.224E-02 0.022072 0.695E-04 1835.6092
137 -247.567102 0.381E-03 0.734343 0.224E-02 0.022066 0.694E-04 1852.9001
138 -247.567080 0.379E-03 0.734262 0.222E-02 0.022061 0.690E-04 1860.4110
139 -247.567086 0.376E-03 0.734294 0.221E-02 0.022062 0.685E-04 1869.8365
140 -247.567089 0.373E-03 0.734250 0.219E-02 0.022064 0.681E-04 1871.9686
141 -247.567112 0.372E-03 0.734344 0.218E-02 0.022069 0.678E-04 1876.7768
142 -247.567114 0.369E-03 0.734314 0.216E-02 0.022071 0.673E-04 1884.8861
143 -247.567120 0.366E-03 0.734435 0.215E-02 0.022069 0.669E-04 1895.7414
144 -247.567120 0.364E-03 0.734408 0.213E-02 0.022069 0.664E-04 1899.8373
145 -247.567093 0.362E-03 0.734411 0.213E-02 0.022059 0.659E-04 1903.1007
146 -247.567088 0.360E-03 0.734379 0.211E-02 0.022059 0.655E-04 1906.0747
147 -247.567065 0.358E-03 0.734273 0.210E-02 0.022054 0.652E-04 1919.2901
148 -247.567018 0.359E-03 0.733977 0.211E-02 0.022046 0.652E-04 1926.0827
149 -247.567016 0.356E-03 0.733945 0.210E-02 0.022046 0.648E-04 1933.3650
150 -247.566981 0.356E-03 0.733690 0.210E-02 0.022042 0.645E-04 1940.8720
151 -247.566952 0.354E-03 0.733571 0.209E-02 0.022035 0.644E-04 1942.4837
152 -247.566966 0.352E-03 0.733698 0.208E-02 0.022036 0.640E-04 1956.1044
153 -247.566943 0.351E-03 0.733551 0.207E-02 0.022033 0.637E-04 1965.1650
154 -247.566915 0.350E-03 0.733405 0.206E-02 0.022027 0.635E-04 1972.0554
155 -247.566878 0.349E-03 0.733194 0.206E-02 0.022021 0.635E-04 1982.5072
156 -247.566852 0.348E-03 0.733025 0.205E-02 0.022016 0.632E-04 1989.1883
157 -247.566806 0.349E-03 0.732751 0.206E-02 0.022009 0.632E-04 1997.2257
158 -247.566801 0.346E-03 0.732770 0.204E-02 0.022006 0.626E-04 1999.6306
159 -247.566813 0.344E-03 0.732870 0.203E-02 0.022007 0.622E-04 2009.7168
160 -247.566809 0.342E-03 0.732835 0.201E-02 0.022007 0.618E-04 2017.9153
161 -247.566757 0.343E-03 0.732546 0.202E-02 0.021997 0.622E-04 2022.4015
162 -247.566786 0.342E-03 0.732700 0.202E-02 0.022003 0.620E-04 2028.4108
163 -247.566825 0.343E-03 0.732941 0.202E-02 0.022009 0.620E-04 2037.9565
164 -247.566842 0.341E-03 0.732968 0.201E-02 0.022014 0.618E-04 2039.6534
165 -247.566880 0.341E-03 0.733127 0.200E-02 0.022022 0.620E-04 2055.0607
167 -247.566918 0.338E-03 0.733337 0.198E-02 0.022029 0.615E-04 2057.7856
168 -247.566912 0.336E-03 0.733275 0.197E-02 0.022029 0.611E-04 2064.5776
169 -247.566924 0.334E-03 0.733279 0.196E-02 0.022033 0.609E-04 2074.0944
170 -247.566968 0.331E-03 0.733615 0.194E-02 0.022038 0.604E-04 2090.8156
171 -247.566952 0.329E-03 0.733517 0.193E-02 0.022035 0.601E-04 2093.6410
172 -247.566935 0.328E-03 0.733428 0.192E-02 0.022031 0.599E-04 2106.8151
174 -247.566904 0.325E-03 0.733264 0.190E-02 0.022026 0.595E-04 2114.2769
175 -247.566898 0.324E-03 0.733272 0.189E-02 0.022024 0.592E-04 2125.7839
176 -247.566930 0.323E-03 0.733493 0.189E-02 0.022028 0.590E-04 2127.9830
177 -247.566954 0.322E-03 0.733620 0.189E-02 0.022033 0.589E-04 2136.7959
179 -247.566994 0.322E-03 0.733865 0.188E-02 0.022039 0.586E-04 2140.3157
180 -247.566961 0.322E-03 0.733662 0.188E-02 0.022034 0.586E-04 2141.8888
181 -247.566942 0.321E-03 0.733571 0.188E-02 0.022031 0.583E-04 2153.4694
182 -247.566978 0.321E-03 0.733803 0.188E-02 0.022036 0.583E-04 2162.9765
183 -247.566965 0.319E-03 0.733727 0.187E-02 0.022034 0.580E-04 2164.8886
184 -247.566952 0.318E-03 0.733665 0.186E-02 0.022031 0.577E-04 2169.0291
186 -247.566946 0.315E-03 0.733613 0.185E-02 0.022030 0.572E-04 2179.0965
187 -247.566917 0.315E-03 0.733454 0.184E-02 0.022025 0.572E-04 2180.5665
188 -247.566903 0.313E-03 0.733389 0.183E-02 0.022022 0.570E-04 2185.3092
189 -247.566917 0.312E-03 0.733494 0.183E-02 0.022024 0.567E-04 2187.9779
190 -247.566912 0.309E-03 0.733510 0.181E-02 0.022022 0.562E-04 2196.1162
191 -247.566881 0.309E-03 0.733362 0.181E-02 0.022016 0.562E-04 2202.5878
192 -247.566839 0.310E-03 0.733117 0.181E-02 0.022008 0.564E-04 2209.6704
193 -247.566864 0.310E-03 0.733264 0.181E-02 0.022012 0.563E-04 2210.8381
194 -247.566862 0.308E-03 0.733231 0.180E-02 0.022012 0.560E-04 2222.7109
195 -247.566834 0.308E-03 0.733035 0.180E-02 0.022008 0.558E-04 2226.3202
196 -247.566812 0.307E-03 0.732921 0.180E-02 0.022004 0.557E-04 2227.6470
197 -247.566821 0.305E-03 0.733003 0.179E-02 0.022005 0.554E-04 2237.2717
198 -247.566814 0.304E-03 0.732984 0.178E-02 0.022003 0.552E-04 2240.7844
201 -247.566844 0.303E-03 0.733109 0.176E-02 0.022009 0.554E-04 2249.4988
202 -247.566877 0.304E-03 0.733301 0.176E-02 0.022016 0.555E-04 2252.5479
203 -247.566861 0.303E-03 0.733168 0.176E-02 0.022013 0.552E-04 2264.1329
205 -247.566822 0.302E-03 0.732991 0.175E-02 0.022006 0.552E-04 2266.7852
207 -247.566865 0.302E-03 0.733254 0.176E-02 0.022013 0.551E-04 2273.3621
208 -247.566846 0.301E-03 0.733179 0.175E-02 0.022009 0.550E-04 2279.7083
209 -247.566840 0.300E-03 0.733122 0.174E-02 0.022008 0.547E-04 2283.0083
210 -247.566827 0.299E-03 0.733026 0.174E-02 0.022006 0.545E-04 2284.2846
211 -247.566839 0.298E-03 0.733154 0.173E-02 0.022007 0.542E-04 2286.7217
212 -247.566865 0.297E-03 0.733336 0.173E-02 0.022011 0.541E-04 2290.6607
213 -247.566888 0.297E-03 0.733448 0.173E-02 0.022015 0.540E-04 2295.3670
214 -247.566878 0.296E-03 0.733363 0.172E-02 0.022014 0.538E-04 2299.1930
215 -247.566933 0.299E-03 0.733682 0.174E-02 0.022024 0.545E-04 2306.5925
216 -247.566935 0.297E-03 0.733717 0.173E-02 0.022024 0.539E-04 2317.8328
218 -247.566893 0.296E-03 0.733444 0.173E-02 0.022016 0.536E-04 2322.4173
220 -247.566945 0.296E-03 0.733702 0.172E-02 0.022027 0.537E-04 2325.8064
221 -247.566919 0.296E-03 0.733562 0.172E-02 0.022022 0.537E-04 2331.5044
223 -247.566900 0.293E-03 0.733441 0.171E-02 0.022019 0.533E-04 2337.9141
224 -247.566885 0.293E-03 0.733350 0.170E-02 0.022016 0.531E-04 2339.1695
225 -247.566892 0.291E-03 0.733445 0.170E-02 0.022016 0.529E-04 2340.4178
226 -247.566909 0.290E-03 0.733543 0.170E-02 0.022019 0.527E-04 2342.1914
227 -247.566890 0.290E-03 0.733434 0.169E-02 0.022016 0.526E-04 2347.1801
228 -247.566869 0.289E-03 0.733316 0.169E-02 0.022012 0.525E-04 2351.1461
229 -247.566838 0.290E-03 0.733095 0.169E-02 0.022008 0.524E-04 2356.3718
230 -247.566867 0.287E-03 0.733270 0.168E-02 0.022013 0.520E-04 2359.2032
231 -247.566861 0.285E-03 0.733253 0.167E-02 0.022012 0.518E-04 2362.8542
232 -247.566874 0.284E-03 0.733350 0.166E-02 0.022013 0.516E-04 2369.4893
234 -247.566865 0.282E-03 0.733284 0.165E-02 0.022012 0.512E-04 2374.7596
236 -247.566860 0.280E-03 0.733293 0.164E-02 0.022010 0.508E-04 2379.3384
239 -247.566855 0.278E-03 0.733201 0.163E-02 0.022011 0.506E-04 2382.1252
240 -247.566843 0.277E-03 0.733182 0.162E-02 0.022008 0.505E-04 2385.8303
242 -247.566840 0.274E-03 0.733168 0.160E-02 0.022007 0.498E-04 2393.7130
244 -247.566849 0.272E-03 0.733303 0.159E-02 0.022007 0.494E-04 2395.2645
245 -247.566871 0.271E-03 0.733428 0.159E-02 0.022011 0.493E-04 2400.1172
247 -247.566876 0.270E-03 0.733446 0.158E-02 0.022012 0.490E-04 2404.7543
248 -247.566878 0.269E-03 0.733459 0.157E-02 0.022012 0.488E-04 2417.0654
252 -247.566854 0.267E-03 0.733225 0.156E-02 0.022010 0.486E-04 2420.3131
254 -247.566807 0.267E-03 0.732897 0.156E-02 0.022004 0.485E-04 2424.2570
255 -247.566799 0.266E-03 0.732838 0.156E-02 0.022003 0.483E-04 2426.9125
256 -247.566790 0.265E-03 0.732819 0.155E-02 0.022000 0.482E-04 2430.1889
257 -247.566793 0.264E-03 0.732906 0.155E-02 0.021999 0.480E-04 2436.2215
258 -247.566838 0.261E-03 0.733233 0.153E-02 0.022005 0.474E-04 2441.6656
259 -247.566840 0.260E-03 0.733246 0.152E-02 0.022006 0.472E-04 2443.0412
260 -247.566822 0.260E-03 0.733117 0.152E-02 0.022003 0.471E-04 2447.0955
263 -247.566826 0.257E-03 0.733165 0.151E-02 0.022003 0.466E-04 2455.8551
264 -247.566814 0.256E-03 0.733093 0.151E-02 0.022001 0.465E-04 2459.0856
266 -247.566761 0.257E-03 0.732825 0.151E-02 0.021991 0.467E-04 2463.4823
267 -247.566759 0.256E-03 0.732817 0.150E-02 0.021991 0.465E-04 2465.3992
268 -247.566771 0.256E-03 0.732871 0.150E-02 0.021993 0.464E-04 2474.5031
270 -247.566784 0.254E-03 0.732967 0.149E-02 0.021995 0.461E-04 2477.3508
271 -247.566771 0.253E-03 0.732890 0.148E-02 0.021993 0.460E-04 2480.0170
272 -247.566769 0.252E-03 0.732865 0.148E-02 0.021993 0.458E-04 2484.2336
273 -247.566755 0.252E-03 0.732789 0.147E-02 0.021990 0.458E-04 2485.7378
275 -247.566733 0.251E-03 0.732647 0.147E-02 0.021987 0.455E-04 2493.5122
277 -247.566730 0.249E-03 0.732656 0.146E-02 0.021985 0.452E-04 2495.2060
278 -247.566735 0.248E-03 0.732683 0.145E-02 0.021987 0.451E-04 2501.1842
280 -247.566709 0.247E-03 0.732539 0.145E-02 0.021982 0.449E-04 2502.9152
281 -247.566708 0.246E-03 0.732513 0.144E-02 0.021982 0.447E-04 2504.2628
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.198192053966155E-002
-------
.. >>>>> [ RES MEM : 5.320248 GB ] [ VIRT MEM : 16.578690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3772.586591 s ] [ CPU TIME: 464182.886679 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.281120 GB ] [ VIRT MEM : 16.535721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3772.654188 s ] [ CPU TIME: 464191.538918 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8566018739190517
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.44230889
# PT2 -0.12439882 0.00024599
# rPT2 -0.12172311 0.00024070
#
# E+PT2 -247.56670771 0.00024599
# E+rPT2 -247.56403200 0.00024070
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.170144423363891E-003
E = -247.442308891586
Variance = 0.732513155663686 +/- 1.440310461517417E-003
PT norm = 0.148263011367170 +/- 1.508634633565235E-004
PT2 = -0.124398819418165 +/- 2.459875187722922E-004
rPT2 = -0.121723111650034 +/- 2.406965464148304E-004
E+PT2 = -247.566707711004 +/- 2.459875187722922E-004
E+rPT2 = -247.564032003236 +/- 2.406965464148304E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.878599069585
Vee = 287.723315345162
Vecp = 0.000000000000000E+000
T = 247.190997262996
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1305 -247.59906782
-0.1376 -247.61055459
-0.1503 -247.60141863
-0.1700 -247.59653477
-0.2032 -247.59317445
-0.2503 -247.59128911
-0.3061 -247.59053755
=========== ===================
* Number of unique alpha determinants 313041
* Number of unique beta determinants 313101
.. >>>>> [ RES MEM : 5.067673 GB ] [ VIRT MEM : 17.052574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3793.838381 s ] [ CPU TIME: 466515.987913 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.987340055406094
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4423088916 0.005170 0.222E-02
1 -247.4525690607 0.005920 0.110E-03
2 -247.4527543012 0.005897 0.870E-05
3 -247.4527814257 0.005966 0.155E-05
4 -247.4527855814 0.005989 0.249E-06
5 -247.4527862882 0.005990 0.447E-07
6 -247.4527864178 0.005989 0.102E-07
7 -247.4527864472 0.005990 0.214E-08
8 -247.4527864540 0.005991 0.464E-09
9 -247.4527864553 0.005992 0.818E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.629219 GB ] [ VIRT MEM : 24.440037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3940.731405 s ] [ CPU TIME: 482445.634895 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.394798 GB ] [ VIRT MEM : 17.393147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3941.178922 s ] [ CPU TIME: 482457.602407 s ] <<<<< ..
* Energy of state 1 -247.4527864553410
* S^2 of state 1 0.5991854739950116E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.950584 GB ] [ VIRT MEM : 16.921028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3967.854861 s ] [ CPU TIME: 482803.768244 s ] <<<<< ..
* Number of generators 5242870
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.092934 GB ] [ VIRT MEM : 16.989956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3969.503269 s ] [ CPU TIME: 482947.603300 s ] <<<<< ..
* Number of selectors 5242870
* pt2_n_tasks_max 525
* PT2 Energy denominator -247.4527864553410
.. >>>>> [ RES MEM : 5.874207 GB ] [ VIRT MEM : 17.837456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3971.309220 s ] [ CPU TIME: 483167.114844 s ] <<<<< ..
* Number of generators 5242870
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.913208 GB ] [ VIRT MEM : 17.880428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3971.385013 s ] [ CPU TIME: 483170.241096 s ] <<<<< ..
* Number of selectors 5242870
* pt2_n_tasks_max 525
* Number of tasks 6505357
* Number of fragmented tasks 33675
* Number of threads for PT2 128
* Memory (Gb) 65.75576915927232
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.563341 0.839E-03 0.667196 0.615E-02 0.019080 0.180E-03 402.9543
4 -247.564640 0.159E-02 0.671668 0.674E-02 0.019385 0.365E-03 504.4336
5 -247.564103 0.133E-02 0.669752 0.549E-02 0.019241 0.316E-03 611.4638
6 -247.564772 0.128E-02 0.673981 0.628E-02 0.019347 0.278E-03 708.2975
7 -247.564080 0.130E-02 0.670371 0.649E-02 0.019206 0.278E-03 792.9364
8 -247.565209 0.162E-02 0.676920 0.880E-02 0.019403 0.314E-03 894.9045
9 -247.566132 0.171E-02 0.682541 0.958E-02 0.019560 0.322E-03 989.1863
10 -247.566702 0.163E-02 0.686128 0.930E-02 0.019655 0.304E-03 1025.1426
11 -247.566835 0.148E-02 0.686970 0.843E-02 0.019668 0.274E-03 1076.5296
12 -247.566751 0.135E-02 0.686036 0.774E-02 0.019666 0.250E-03 1159.3842
13 -247.566534 0.126E-02 0.684928 0.719E-02 0.019628 0.232E-03 1223.6661
14 -247.566939 0.124E-02 0.687099 0.695E-02 0.019709 0.234E-03 1308.9996
15 -247.566736 0.117E-02 0.686176 0.653E-02 0.019670 0.221E-03 1371.9441
16 -247.566761 0.109E-02 0.686462 0.611E-02 0.019670 0.206E-03 1380.2335
17 -247.567060 0.107E-02 0.688724 0.618E-02 0.019713 0.198E-03 1403.8456
18 -247.567242 0.102E-02 0.688919 0.582E-02 0.019769 0.195E-03 1478.7630
19 -247.567233 0.968E-03 0.688918 0.549E-02 0.019766 0.185E-03 1571.6887
20 -247.567937 0.116E-02 0.693083 0.670E-02 0.019885 0.213E-03 1650.7081
21 -247.568327 0.117E-02 0.695107 0.669E-02 0.019958 0.215E-03 1664.9798
22 -247.568399 0.112E-02 0.695309 0.638E-02 0.019973 0.206E-03 1710.8693
23 -247.568043 0.113E-02 0.693837 0.627E-02 0.019896 0.211E-03 1750.4894
24 -247.568056 0.108E-02 0.694194 0.601E-02 0.019887 0.202E-03 1810.4806
25 -247.568273 0.106E-02 0.695190 0.585E-02 0.019934 0.200E-03 1849.7799
26 -247.568096 0.103E-02 0.693921 0.577E-02 0.019912 0.193E-03 1866.5513
27 -247.567853 0.102E-02 0.692007 0.586E-02 0.019883 0.188E-03 1947.7401
28 -247.568009 0.996E-03 0.692640 0.568E-02 0.019916 0.184E-03 2036.3084
29 -247.567962 0.962E-03 0.692073 0.551E-02 0.019914 0.177E-03 2114.5791
30 -247.568000 0.930E-03 0.692153 0.532E-02 0.019925 0.172E-03 2195.3915
31 -247.567991 0.899E-03 0.691721 0.516E-02 0.019938 0.166E-03 2230.7636
32 -247.568003 0.870E-03 0.691724 0.500E-02 0.019940 0.161E-03 2311.2067
33 -247.567995 0.843E-03 0.691752 0.485E-02 0.019934 0.155E-03 2349.9227
34 -247.568067 0.821E-03 0.692253 0.473E-02 0.019944 0.151E-03 2423.8005
35 -247.567997 0.800E-03 0.692073 0.460E-02 0.019927 0.148E-03 2463.3332
36 -247.567851 0.791E-03 0.691226 0.455E-02 0.019902 0.146E-03 2508.2592
37 -247.567942 0.774E-03 0.691318 0.442E-02 0.019930 0.144E-03 2528.0605
38 -247.567722 0.781E-03 0.689916 0.446E-02 0.019897 0.145E-03 2555.6540
39 -247.567621 0.767E-03 0.689335 0.438E-02 0.019878 0.143E-03 2579.1486
40 -247.567654 0.749E-03 0.689644 0.428E-02 0.019879 0.139E-03 2621.8452
41 -247.567692 0.731E-03 0.689797 0.418E-02 0.019886 0.136E-03 2693.1738
42 -247.567888 0.736E-03 0.690793 0.422E-02 0.019926 0.136E-03 2773.7990
43 -247.568058 0.738E-03 0.692179 0.435E-02 0.019944 0.134E-03 2844.2264
44 -247.568201 0.735E-03 0.692753 0.429E-02 0.019977 0.135E-03 2850.3076
45 -247.568163 0.720E-03 0.692575 0.420E-02 0.019968 0.132E-03 2882.6416
46 -247.568241 0.712E-03 0.692705 0.413E-02 0.019993 0.132E-03 2895.2299
47 -247.568272 0.697E-03 0.693242 0.407E-02 0.019990 0.129E-03 2980.6078
48 -247.568339 0.685E-03 0.693376 0.399E-02 0.020010 0.128E-03 2996.4071
49 -247.568314 0.672E-03 0.693109 0.392E-02 0.020008 0.126E-03 3015.9474
50 -247.568233 0.663E-03 0.692334 0.392E-02 0.020002 0.123E-03 3083.2152
51 -247.568460 0.689E-03 0.693993 0.418E-02 0.020034 0.125E-03 3115.8679
52 -247.568327 0.685E-03 0.693201 0.416E-02 0.020010 0.124E-03 3153.5743
53 -247.568282 0.673E-03 0.692806 0.410E-02 0.020006 0.122E-03 3162.0145
54 -247.568169 0.671E-03 0.692296 0.406E-02 0.019982 0.122E-03 3212.2599
55 -247.568365 0.687E-03 0.693192 0.408E-02 0.020024 0.127E-03 3240.1382
56 -247.568332 0.675E-03 0.693105 0.401E-02 0.020015 0.125E-03 3262.8823
57 -247.568384 0.665E-03 0.693575 0.397E-02 0.020018 0.123E-03 3270.3148
58 -247.568288 0.665E-03 0.692969 0.399E-02 0.020001 0.122E-03 3319.3526
59 -247.568293 0.654E-03 0.693105 0.393E-02 0.019999 0.119E-03 3321.1700
60 -247.568208 0.649E-03 0.692499 0.391E-02 0.019986 0.118E-03 3349.7614
61 -247.568204 0.638E-03 0.692574 0.384E-02 0.019982 0.116E-03 3380.7408
62 -247.568257 0.630E-03 0.692786 0.379E-02 0.019993 0.115E-03 3400.2668
63 -247.568210 0.621E-03 0.692429 0.374E-02 0.019987 0.113E-03 3453.6863
64 -247.568285 0.616E-03 0.693004 0.373E-02 0.019996 0.112E-03 3469.2424
65 -247.568381 0.614E-03 0.693366 0.369E-02 0.020019 0.113E-03 3479.8136
66 -247.568353 0.611E-03 0.693192 0.366E-02 0.020014 0.112E-03 3484.2994
67 -247.568282 0.606E-03 0.692742 0.363E-02 0.020002 0.111E-03 3512.2858
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278 -247.568226 0.282E-03 0.693250 0.175E-02 0.019964 0.491E-04 6682.9115
279 -247.568225 0.281E-03 0.693263 0.174E-02 0.019963 0.489E-04 6688.5771
280 -247.568218 0.280E-03 0.693252 0.173E-02 0.019961 0.488E-04 6692.9500
281 -247.568202 0.280E-03 0.693154 0.173E-02 0.019959 0.487E-04 6703.9760
284 -247.568229 0.282E-03 0.693224 0.174E-02 0.019966 0.490E-04 6723.7620
286 -247.568211 0.281E-03 0.693159 0.174E-02 0.019962 0.487E-04 6728.9990
287 -247.568216 0.280E-03 0.693179 0.173E-02 0.019963 0.486E-04 6734.1527
288 -247.568224 0.279E-03 0.693253 0.172E-02 0.019964 0.484E-04 6746.8893
289 -247.568220 0.278E-03 0.693221 0.172E-02 0.019963 0.483E-04 6751.6144
290 -247.568241 0.278E-03 0.693355 0.172E-02 0.019966 0.482E-04 6763.3712
292 -247.568250 0.276E-03 0.693460 0.171E-02 0.019967 0.479E-04 6772.5594
293 -247.568251 0.275E-03 0.693474 0.170E-02 0.019967 0.477E-04 6783.0120
294 -247.568266 0.274E-03 0.693582 0.170E-02 0.019969 0.476E-04 6792.6649
296 -247.568268 0.273E-03 0.693608 0.169E-02 0.019969 0.473E-04 6802.4086
297 -247.568238 0.273E-03 0.693442 0.169E-02 0.019964 0.475E-04 6812.0688
298 -247.568214 0.274E-03 0.693309 0.169E-02 0.019959 0.475E-04 6820.9756
299 -247.568215 0.273E-03 0.693335 0.169E-02 0.019959 0.474E-04 6832.1489
300 -247.568211 0.272E-03 0.693324 0.168E-02 0.019958 0.472E-04 6836.0784
301 -247.568238 0.270E-03 0.693484 0.166E-02 0.019962 0.470E-04 6840.4585
302 -247.568221 0.269E-03 0.693375 0.166E-02 0.019960 0.469E-04 6849.6261
303 -247.568224 0.268E-03 0.693386 0.165E-02 0.019960 0.467E-04 6853.5611
305 -247.568230 0.267E-03 0.693393 0.165E-02 0.019962 0.465E-04 6866.1711
306 -247.568208 0.267E-03 0.693270 0.165E-02 0.019958 0.465E-04 6871.3036
307 -247.568201 0.266E-03 0.693230 0.164E-02 0.019957 0.464E-04 6882.3880
308 -247.568187 0.266E-03 0.693117 0.164E-02 0.019955 0.463E-04 6893.6860
309 -247.568196 0.265E-03 0.693221 0.164E-02 0.019955 0.461E-04 6898.5253
310 -247.568211 0.265E-03 0.693323 0.163E-02 0.019957 0.460E-04 6910.6527
311 -247.568220 0.264E-03 0.693367 0.163E-02 0.019959 0.459E-04 6911.8638
312 -247.568204 0.264E-03 0.693255 0.163E-02 0.019956 0.458E-04 6924.6540
313 -247.568205 0.263E-03 0.693266 0.162E-02 0.019957 0.457E-04 6929.7390
314 -247.568201 0.262E-03 0.693275 0.162E-02 0.019955 0.456E-04 6933.9248
316 -247.568181 0.261E-03 0.693162 0.162E-02 0.019951 0.452E-04 6941.4119
317 -247.568183 0.261E-03 0.693203 0.162E-02 0.019951 0.451E-04 6959.3509
319 -247.568179 0.260E-03 0.693166 0.161E-02 0.019950 0.450E-04 6968.3911
320 -247.568165 0.259E-03 0.693104 0.161E-02 0.019947 0.449E-04 6971.7544
322 -247.568154 0.258E-03 0.693007 0.160E-02 0.019946 0.447E-04 6987.5703
323 -247.568141 0.258E-03 0.692947 0.160E-02 0.019943 0.447E-04 6992.7864
324 -247.568135 0.257E-03 0.692924 0.159E-02 0.019942 0.446E-04 7001.2972
327 -247.568146 0.255E-03 0.693001 0.158E-02 0.019944 0.443E-04 7003.8040
328 -247.568138 0.255E-03 0.692973 0.158E-02 0.019942 0.442E-04 7017.8986
329 -247.568152 0.254E-03 0.693052 0.157E-02 0.019944 0.441E-04 7030.6692
331 -247.568135 0.253E-03 0.692940 0.157E-02 0.019941 0.439E-04 7047.1747
333 -247.568120 0.252E-03 0.692886 0.156E-02 0.019938 0.437E-04 7051.7984
335 -247.568109 0.251E-03 0.692816 0.155E-02 0.019936 0.436E-04 7059.1344
336 -247.568096 0.250E-03 0.692714 0.155E-02 0.019934 0.435E-04 7061.3308
340 -247.568105 0.250E-03 0.692820 0.155E-02 0.019935 0.432E-04 7080.0676
342 -247.568114 0.249E-03 0.692841 0.154E-02 0.019937 0.431E-04 7090.4251
344 -247.568139 0.248E-03 0.692973 0.153E-02 0.019942 0.430E-04 7093.3922
346 -247.568114 0.248E-03 0.692801 0.153E-02 0.019938 0.430E-04 7111.5117
347 -247.568103 0.247E-03 0.692749 0.153E-02 0.019936 0.429E-04 7119.2151
349 -247.568135 0.248E-03 0.692930 0.153E-02 0.019942 0.431E-04 7124.4636
350 -247.568137 0.248E-03 0.692961 0.153E-02 0.019942 0.430E-04 7140.4652
351 -247.568143 0.247E-03 0.692994 0.152E-02 0.019943 0.429E-04 7148.6040
353 -247.568147 0.246E-03 0.693003 0.152E-02 0.019944 0.427E-04 7156.1802
355 -247.568135 0.244E-03 0.692965 0.150E-02 0.019941 0.425E-04 7163.9923
356 -247.568130 0.244E-03 0.692938 0.150E-02 0.019940 0.424E-04 7170.0799
357 -247.568131 0.243E-03 0.692944 0.150E-02 0.019941 0.423E-04 7178.3456
359 -247.568132 0.242E-03 0.692966 0.149E-02 0.019940 0.420E-04 7195.4138
360 -247.568127 0.241E-03 0.692929 0.148E-02 0.019940 0.419E-04 7200.3267
361 -247.568119 0.241E-03 0.692890 0.148E-02 0.019938 0.418E-04 7208.7523
363 -247.568150 0.240E-03 0.693073 0.148E-02 0.019943 0.418E-04 7224.2692
364 -247.568152 0.240E-03 0.693097 0.147E-02 0.019943 0.417E-04 7232.3561
367 -247.568180 0.240E-03 0.693282 0.148E-02 0.019947 0.417E-04 7237.9674
369 -247.568180 0.239E-03 0.693277 0.147E-02 0.019947 0.415E-04 7255.4447
370 -247.568192 0.239E-03 0.693361 0.147E-02 0.019949 0.414E-04 7258.2184
371 -247.568186 0.238E-03 0.693319 0.147E-02 0.019949 0.413E-04 7266.8961
372 -247.568197 0.238E-03 0.693426 0.147E-02 0.019950 0.412E-04 7270.9961
373 -247.568181 0.238E-03 0.693347 0.147E-02 0.019947 0.412E-04 7285.3153
374 -247.568183 0.236E-03 0.693305 0.145E-02 0.019948 0.409E-04 7291.6041
375 -247.568190 0.235E-03 0.693365 0.145E-02 0.019949 0.408E-04 7296.8770
378 -247.568203 0.234E-03 0.693436 0.144E-02 0.019951 0.406E-04 7320.9608
380 -247.568241 0.235E-03 0.693665 0.145E-02 0.019958 0.408E-04 7326.7271
382 -247.568230 0.235E-03 0.693598 0.144E-02 0.019956 0.407E-04 7340.5178
383 -247.568245 0.235E-03 0.693688 0.144E-02 0.019959 0.407E-04 7350.6108
384 -247.568258 0.234E-03 0.693760 0.144E-02 0.019961 0.407E-04 7355.9954
385 -247.568243 0.234E-03 0.693669 0.144E-02 0.019959 0.407E-04 7360.9697
386 -247.568242 0.234E-03 0.693681 0.144E-02 0.019958 0.406E-04 7375.9101
387 -247.568232 0.233E-03 0.693579 0.144E-02 0.019957 0.405E-04 7380.1163
388 -247.568238 0.233E-03 0.693618 0.143E-02 0.019958 0.404E-04 7385.2051
389 -247.568234 0.232E-03 0.693595 0.143E-02 0.019958 0.403E-04 7394.5011
390 -247.568237 0.232E-03 0.693590 0.143E-02 0.019959 0.402E-04 7398.5586
392 -247.568247 0.231E-03 0.693644 0.142E-02 0.019961 0.400E-04 7409.9969
393 -247.568226 0.231E-03 0.693511 0.142E-02 0.019957 0.401E-04 7420.9425
394 -247.568226 0.231E-03 0.693550 0.142E-02 0.019956 0.400E-04 7423.9850
395 -247.568223 0.230E-03 0.693532 0.142E-02 0.019956 0.399E-04 7425.3505
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.995579516547800E-002
-------
.. >>>>> [ RES MEM : 7.116894 GB ] [ VIRT MEM : 18.611588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11420.272448 s ] [ CPU TIME: 1431741.704056 s ] <<<<< ..
* Number of generators 5242870
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.195011 GB ] [ VIRT MEM : 18.697533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11420.390045 s ] [ CPU TIME: 1431741.821508 s ] <<<<< ..
* Number of selectors 5242870
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8669709649959283
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.45278646
# PT2 -0.11543704 0.00022996
# rPT2 -0.11317847 0.00022546
#
# E+PT2 -247.56822349 0.00022996
# E+rPT2 -247.56596493 0.00022546
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.991854739950116E-003
E = -247.452786455341
Variance = 0.693531526756912 +/- 1.417040702123255E-003
PT norm = 0.141264982092088 +/- 1.411318783061765E-004
PT2 = -0.115437038110766 +/- 2.299552082999883E-004
rPT2 = -0.113178471712137 +/- 2.254560534779650E-004
E+PT2 = -247.568223493452 +/- 2.299552082999883E-004
E+rPT2 = -247.565964927053 +/- 2.254560534779650E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.890766492896
Vee = 287.702392439002
Vecp = 0.000000000000000E+000
T = 247.213610028711
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1217 -247.59156757
-0.1305 -247.59521062
-0.1376 -247.60283501
-0.1503 -247.59987663
-0.1700 -247.59684218
-0.2032 -247.59393171
-0.2503 -247.59200998
=========== ===================
* Number of unique alpha determinants 503798
* Number of unique beta determinants 504061
.. >>>>> [ RES MEM : 7.832943 GB ] [ VIRT MEM : 20.426102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11488.749085 s ] [ CPU TIME: 1439266.698488 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.33342649787664
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4527864553 0.005992 0.223E-02
1 -247.4635386575 0.006520 0.110E-03
2 -247.4637134092 0.006544 0.920E-05
3 -247.4637384414 0.006626 0.146E-05
4 -247.4637421968 0.006654 0.208E-06
5 -247.4637427546 0.006652 0.348E-07
6 -247.4637428448 0.006647 0.586E-08
7 -247.4637428617 0.006645 0.113E-08
8 -247.4637428648 0.006643 0.205E-09
9 -247.4637428655 0.006642 0.392E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.207481 GB ] [ VIRT MEM : 34.409393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11973.781239 s ] [ CPU TIME: 1492319.078902 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.660549 GB ] [ VIRT MEM : 20.229687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11974.665970 s ] [ CPU TIME: 1492325.929555 s ] <<<<< ..
* Energy of state 1 -247.4637428654699
* S^2 of state 1 0.6642141097523719E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.650497 GB ] [ VIRT MEM : 20.229687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12025.288399 s ] [ CPU TIME: 1492873.902469 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.364044 GB ] [ VIRT MEM : 19.125755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12028.799843 s ] [ CPU TIME: 1493101.564138 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4637428654699
.. >>>>> [ RES MEM : 9.021164 GB ] [ VIRT MEM : 20.887321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12034.407135 s ] [ CPU TIME: 1493700.760963 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
.. >>>>> [ RES MEM : 9.021164 GB ] [ VIRT MEM : 20.887321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12034.647660 s ] [ CPU TIME: 1493701.001328 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 870
* Number of tasks 12342708
* Number of fragmented tasks 34272
* Number of threads for PT2 128
* Memory (Gb) 66.35032825227827
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.574371 0.329E-02 0.680992 0.221E-01 0.018654 0.568E-03 823.5369
4 -247.574287 0.219E-02 0.678145 0.150E-01 0.018716 0.385E-03 1019.4376
5 -247.572263 0.272E-02 0.663705 0.192E-01 0.018429 0.423E-03 1218.0073
6 -247.571161 0.248E-02 0.657378 0.168E-01 0.018233 0.398E-03 1414.2089
7 -247.570918 0.208E-02 0.655154 0.142E-01 0.018213 0.331E-03 1594.4194
8 -247.570883 0.179E-02 0.655658 0.123E-01 0.018189 0.286E-03 1787.4165
9 -247.569937 0.185E-02 0.649497 0.125E-01 0.018036 0.297E-03 1982.3734
10 -247.570379 0.171E-02 0.651685 0.114E-01 0.018123 0.279E-03 2060.5641
11 -247.571523 0.194E-02 0.658785 0.126E-01 0.018307 0.315E-03 2159.2342
12 -247.571154 0.181E-02 0.656494 0.117E-01 0.018242 0.294E-03 2326.4743
13 -247.570548 0.177E-02 0.652853 0.114E-01 0.018140 0.290E-03 2440.2065
14 -247.570338 0.165E-02 0.651389 0.106E-01 0.018109 0.270E-03 2605.1873
15 -247.570222 0.153E-02 0.650414 0.990E-02 0.018094 0.250E-03 2757.2793
16 -247.570445 0.145E-02 0.651301 0.929E-02 0.018143 0.239E-03 2762.7861
17 -247.570152 0.139E-02 0.649687 0.887E-02 0.018091 0.231E-03 2840.9120
18 -247.570081 0.131E-02 0.649272 0.837E-02 0.018079 0.217E-03 2981.5456
19 -247.569717 0.129E-02 0.647632 0.804E-02 0.018002 0.219E-03 3152.6330
20 -247.569656 0.122E-02 0.647641 0.762E-02 0.017981 0.209E-03 3334.7904
21 -247.569642 0.116E-02 0.647489 0.725E-02 0.017978 0.199E-03 3361.0910
22 -247.569605 0.111E-02 0.648163 0.694E-02 0.017950 0.191E-03 3469.7804
23 -247.569336 0.109E-02 0.646731 0.678E-02 0.017900 0.190E-03 3542.8215
24 -247.569260 0.105E-02 0.646085 0.652E-02 0.017892 0.182E-03 3673.7853
25 -247.569209 0.101E-02 0.646119 0.627E-02 0.017874 0.175E-03 3744.6536
26 -247.569278 0.970E-03 0.647060 0.609E-02 0.017870 0.168E-03 3773.6876
27 -247.569317 0.933E-03 0.647113 0.586E-02 0.017883 0.162E-03 3934.8315
28 -247.569075 0.932E-03 0.645914 0.577E-02 0.017836 0.163E-03 4087.6883
29 -247.569100 0.899E-03 0.645689 0.557E-02 0.017851 0.158E-03 4252.1343
30 -247.568851 0.904E-03 0.644234 0.558E-02 0.017805 0.159E-03 4397.8957
31 -247.568991 0.885E-03 0.645393 0.552E-02 0.017822 0.155E-03 4456.9563
32 -247.569134 0.871E-03 0.646422 0.545E-02 0.017841 0.151E-03 4617.4813
33 -247.569229 0.849E-03 0.646872 0.530E-02 0.017859 0.148E-03 4704.0665
34 -247.569575 0.895E-03 0.649124 0.562E-02 0.017912 0.153E-03 4864.3572
35 -247.569606 0.868E-03 0.649291 0.545E-02 0.017917 0.148E-03 4918.8790
36 -247.569732 0.853E-03 0.650340 0.540E-02 0.017930 0.145E-03 5018.5166
37 -247.569746 0.829E-03 0.650294 0.525E-02 0.017934 0.141E-03 5072.3272
38 -247.569739 0.807E-03 0.650336 0.511E-02 0.017930 0.137E-03 5112.8661
39 -247.569724 0.787E-03 0.649964 0.501E-02 0.017937 0.134E-03 5179.7965
40 -247.569834 0.775E-03 0.650557 0.492E-02 0.017957 0.132E-03 5252.0901
41 -247.569837 0.755E-03 0.650564 0.480E-02 0.017957 0.129E-03 5390.0496
42 -247.569679 0.754E-03 0.649418 0.482E-02 0.017935 0.127E-03 5533.2496
43 -247.569541 0.749E-03 0.648598 0.478E-02 0.017912 0.127E-03 5676.2850
44 -247.569514 0.732E-03 0.648755 0.467E-02 0.017899 0.124E-03 5703.6952
45 -247.569398 0.724E-03 0.648078 0.459E-02 0.017879 0.123E-03 5772.6273
46 -247.569459 0.711E-03 0.648628 0.453E-02 0.017885 0.121E-03 5794.6533
47 -247.569453 0.695E-03 0.648439 0.443E-02 0.017888 0.118E-03 5931.7970
48 -247.569548 0.687E-03 0.649008 0.438E-02 0.017903 0.117E-03 5994.9925
49 -247.569708 0.689E-03 0.649983 0.436E-02 0.017930 0.118E-03 6060.0010
50 -247.569727 0.675E-03 0.650097 0.427E-02 0.017933 0.115E-03 6169.8868
51 -247.569843 0.672E-03 0.650811 0.425E-02 0.017953 0.115E-03 6233.9796
52 -247.569680 0.679E-03 0.649988 0.425E-02 0.017922 0.117E-03 6282.0709
53 -247.569662 0.666E-03 0.649799 0.417E-02 0.017920 0.115E-03 6305.8967
54 -247.569736 0.658E-03 0.649958 0.410E-02 0.017942 0.114E-03 6402.1462
55 -247.569659 0.647E-03 0.649593 0.401E-02 0.017925 0.113E-03 6451.5047
56 -247.569689 0.636E-03 0.650118 0.397E-02 0.017921 0.111E-03 6491.5932
58 -247.569527 0.633E-03 0.648955 0.397E-02 0.017898 0.110E-03 6585.0902
59 -247.569534 0.623E-03 0.649084 0.390E-02 0.017897 0.108E-03 6591.9708
60 -247.569649 0.623E-03 0.649874 0.392E-02 0.017914 0.108E-03 6623.1303
61 -247.569743 0.620E-03 0.650587 0.392E-02 0.017926 0.107E-03 6659.0250
62 -247.569710 0.610E-03 0.650273 0.387E-02 0.017923 0.105E-03 6702.0929
63 -247.569837 0.614E-03 0.651157 0.391E-02 0.017941 0.105E-03 6794.4097
64 -247.569864 0.605E-03 0.651287 0.385E-02 0.017946 0.103E-03 6807.5045
65 -247.569795 0.600E-03 0.651085 0.382E-02 0.017929 0.102E-03 6833.4653
66 -247.569964 0.614E-03 0.652054 0.388E-02 0.017959 0.105E-03 6841.4516
67 -247.570074 0.615E-03 0.652823 0.390E-02 0.017974 0.105E-03 6901.4974
68 -247.570123 0.608E-03 0.653113 0.385E-02 0.017983 0.104E-03 6964.0027
69 -247.570071 0.601E-03 0.652917 0.380E-02 0.017970 0.103E-03 7019.6921
70 -247.569992 0.598E-03 0.652438 0.378E-02 0.017957 0.102E-03 7037.3189
71 -247.569997 0.589E-03 0.652527 0.373E-02 0.017956 0.101E-03 7138.1287
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284 -247.569581 0.278E-03 0.649908 0.173E-02 0.017883 0.476E-04 13228.2879
286 -247.569539 0.279E-03 0.649669 0.173E-02 0.017876 0.477E-04 13247.2341
287 -247.569602 0.284E-03 0.650029 0.176E-02 0.017887 0.489E-04 13267.7827
288 -247.569612 0.284E-03 0.650076 0.175E-02 0.017889 0.487E-04 13277.5423
289 -247.569612 0.283E-03 0.650118 0.175E-02 0.017888 0.486E-04 13298.6952
290 -247.569604 0.282E-03 0.650083 0.174E-02 0.017887 0.484E-04 13322.8847
291 -247.569578 0.282E-03 0.649918 0.174E-02 0.017882 0.484E-04 13328.1199
292 -247.569582 0.281E-03 0.649959 0.174E-02 0.017883 0.483E-04 13355.5931
293 -247.569549 0.282E-03 0.649752 0.174E-02 0.017877 0.484E-04 13368.3131
294 -247.569574 0.282E-03 0.649869 0.174E-02 0.017882 0.485E-04 13381.1283
296 -247.569573 0.281E-03 0.649858 0.174E-02 0.017882 0.484E-04 13406.2520
297 -247.569585 0.281E-03 0.649944 0.173E-02 0.017884 0.482E-04 13427.7794
298 -247.569563 0.281E-03 0.649837 0.173E-02 0.017880 0.483E-04 13446.9276
299 -247.569592 0.281E-03 0.650010 0.173E-02 0.017885 0.484E-04 13469.8419
300 -247.569588 0.280E-03 0.650006 0.173E-02 0.017884 0.482E-04 13478.1422
302 -247.569609 0.279E-03 0.650147 0.172E-02 0.017887 0.481E-04 13511.9456
303 -247.569613 0.278E-03 0.650190 0.171E-02 0.017887 0.479E-04 13524.1329
304 -247.569609 0.277E-03 0.650201 0.171E-02 0.017885 0.478E-04 13527.7013
305 -247.569597 0.277E-03 0.650148 0.170E-02 0.017883 0.477E-04 13546.3010
306 -247.569556 0.274E-03 0.649924 0.168E-02 0.017876 0.473E-04 13570.3406
307 -247.569547 0.273E-03 0.649878 0.168E-02 0.017874 0.471E-04 13596.0645
308 -247.569544 0.272E-03 0.649848 0.167E-02 0.017873 0.470E-04 13610.5850
310 -247.569546 0.270E-03 0.649869 0.166E-02 0.017873 0.467E-04 13629.1448
311 -247.569551 0.270E-03 0.649923 0.166E-02 0.017874 0.465E-04 13663.4804
312 -247.569581 0.270E-03 0.650109 0.166E-02 0.017879 0.466E-04 13678.9668
313 -247.569545 0.272E-03 0.649856 0.168E-02 0.017873 0.468E-04 13694.6940
314 -247.569552 0.271E-03 0.649892 0.167E-02 0.017875 0.466E-04 13709.3835
316 -247.569537 0.270E-03 0.649818 0.166E-02 0.017872 0.464E-04 13728.3849
317 -247.569544 0.269E-03 0.649847 0.166E-02 0.017873 0.463E-04 13748.7763
318 -247.569522 0.269E-03 0.649692 0.166E-02 0.017870 0.463E-04 13762.4809
319 -247.569516 0.268E-03 0.649657 0.165E-02 0.017869 0.461E-04 13778.1919
320 -247.569546 0.269E-03 0.649828 0.166E-02 0.017874 0.463E-04 13797.6195
322 -247.569525 0.269E-03 0.649706 0.165E-02 0.017871 0.462E-04 13823.1686
323 -247.569538 0.270E-03 0.649765 0.166E-02 0.017873 0.464E-04 13828.6265
324 -247.569538 0.269E-03 0.649782 0.165E-02 0.017873 0.463E-04 13839.7810
325 -247.569537 0.268E-03 0.649777 0.165E-02 0.017873 0.461E-04 13861.5900
327 -247.569544 0.267E-03 0.649777 0.164E-02 0.017875 0.459E-04 13870.5489
328 -247.569547 0.266E-03 0.649790 0.163E-02 0.017876 0.457E-04 13890.5764
329 -247.569547 0.265E-03 0.649783 0.163E-02 0.017876 0.456E-04 13928.5304
331 -247.569548 0.264E-03 0.649776 0.162E-02 0.017877 0.455E-04 13943.5909
333 -247.569512 0.264E-03 0.649532 0.162E-02 0.017871 0.454E-04 13961.4191
335 -247.569521 0.263E-03 0.649584 0.161E-02 0.017873 0.452E-04 13979.1107
337 -247.569528 0.261E-03 0.649596 0.161E-02 0.017874 0.450E-04 13990.3770
338 -247.569509 0.261E-03 0.649493 0.160E-02 0.017871 0.449E-04 13993.9736
340 -247.569514 0.259E-03 0.649596 0.160E-02 0.017869 0.444E-04 14019.4579
342 -247.569534 0.258E-03 0.649738 0.159E-02 0.017872 0.442E-04 14044.4251
344 -247.569507 0.257E-03 0.649526 0.159E-02 0.017869 0.441E-04 14071.0831
345 -247.569513 0.257E-03 0.649580 0.159E-02 0.017869 0.440E-04 14072.9859
346 -247.569507 0.256E-03 0.649548 0.158E-02 0.017868 0.438E-04 14093.5583
347 -247.569528 0.256E-03 0.649672 0.158E-02 0.017872 0.439E-04 14111.2830
348 -247.569522 0.255E-03 0.649661 0.158E-02 0.017870 0.438E-04 14132.3752
350 -247.569516 0.254E-03 0.649643 0.157E-02 0.017869 0.435E-04 14163.0441
351 -247.569518 0.253E-03 0.649693 0.156E-02 0.017868 0.434E-04 14171.7784
352 -247.569529 0.253E-03 0.649749 0.156E-02 0.017870 0.433E-04 14191.1120
353 -247.569536 0.252E-03 0.649815 0.156E-02 0.017871 0.432E-04 14192.9038
356 -247.569524 0.252E-03 0.649730 0.156E-02 0.017870 0.432E-04 14221.4696
357 -247.569506 0.252E-03 0.649639 0.155E-02 0.017866 0.433E-04 14242.0047
358 -247.569486 0.249E-03 0.649580 0.153E-02 0.017862 0.429E-04 14243.5258
359 -247.569495 0.249E-03 0.649626 0.153E-02 0.017863 0.428E-04 14271.2032
360 -247.569472 0.249E-03 0.649482 0.153E-02 0.017859 0.429E-04 14291.1862
361 -247.569460 0.249E-03 0.649385 0.153E-02 0.017858 0.428E-04 14314.2085
362 -247.569465 0.248E-03 0.649425 0.153E-02 0.017858 0.427E-04 14320.5420
363 -247.569473 0.248E-03 0.649466 0.153E-02 0.017860 0.426E-04 14342.4387
364 -247.569466 0.247E-03 0.649421 0.152E-02 0.017858 0.425E-04 14359.8052
365 -247.569482 0.247E-03 0.649524 0.152E-02 0.017861 0.424E-04 14370.8547
367 -247.569503 0.247E-03 0.649647 0.152E-02 0.017865 0.425E-04 14382.1338
368 -247.569495 0.247E-03 0.649594 0.152E-02 0.017864 0.424E-04 14389.0738
369 -247.569481 0.246E-03 0.649527 0.152E-02 0.017861 0.424E-04 14392.0056
370 -247.569475 0.246E-03 0.649471 0.151E-02 0.017860 0.423E-04 14418.4286
371 -247.569473 0.245E-03 0.649493 0.151E-02 0.017859 0.422E-04 14437.7993
372 -247.569465 0.245E-03 0.649435 0.151E-02 0.017858 0.421E-04 14463.2606
373 -247.569455 0.244E-03 0.649374 0.150E-02 0.017856 0.420E-04 14470.9281
374 -247.569444 0.244E-03 0.649307 0.150E-02 0.017854 0.419E-04 14490.4245
376 -247.569447 0.243E-03 0.649324 0.149E-02 0.017855 0.417E-04 14507.3924
377 -247.569443 0.242E-03 0.649337 0.149E-02 0.017853 0.416E-04 14518.8052
378 -247.569429 0.241E-03 0.649269 0.148E-02 0.017851 0.414E-04 14542.8332
379 -247.569421 0.240E-03 0.649223 0.148E-02 0.017849 0.413E-04 14561.1058
380 -247.569432 0.240E-03 0.649303 0.148E-02 0.017851 0.413E-04 14577.0761
381 -247.569428 0.239E-03 0.649262 0.147E-02 0.017850 0.412E-04 14582.1190
382 -247.569416 0.239E-03 0.649195 0.147E-02 0.017848 0.411E-04 14592.7067
383 -247.569438 0.239E-03 0.649316 0.147E-02 0.017852 0.412E-04 14613.7689
384 -247.569431 0.239E-03 0.649299 0.147E-02 0.017850 0.411E-04 14631.9730
385 -247.569436 0.238E-03 0.649319 0.146E-02 0.017851 0.410E-04 14642.0248
386 -247.569449 0.238E-03 0.649397 0.146E-02 0.017853 0.410E-04 14669.6229
387 -247.569458 0.238E-03 0.649487 0.146E-02 0.017854 0.409E-04 14684.6997
388 -247.569463 0.237E-03 0.649500 0.146E-02 0.017855 0.408E-04 14693.2664
389 -247.569465 0.236E-03 0.649526 0.145E-02 0.017855 0.407E-04 14718.5377
390 -247.569487 0.237E-03 0.649654 0.146E-02 0.017859 0.407E-04 14735.3396
392 -247.569481 0.236E-03 0.649625 0.145E-02 0.017858 0.405E-04 14740.1402
393 -247.569479 0.235E-03 0.649613 0.144E-02 0.017857 0.405E-04 14771.8191
394 -247.569477 0.234E-03 0.649592 0.144E-02 0.017857 0.403E-04 14784.1374
395 -247.569492 0.234E-03 0.649708 0.144E-02 0.017859 0.403E-04 14788.5436
396 -247.569486 0.234E-03 0.649679 0.144E-02 0.017858 0.402E-04 14798.8929
397 -247.569482 0.233E-03 0.649650 0.144E-02 0.017857 0.401E-04 14818.4639
398 -247.569479 0.233E-03 0.649624 0.143E-02 0.017857 0.400E-04 14838.9874
401 -247.569465 0.232E-03 0.649565 0.142E-02 0.017854 0.398E-04 14865.1197
402 -247.569458 0.231E-03 0.649519 0.142E-02 0.017853 0.397E-04 14878.0179
403 -247.569471 0.231E-03 0.649594 0.142E-02 0.017856 0.397E-04 14893.0968
404 -247.569470 0.230E-03 0.649611 0.142E-02 0.017855 0.396E-04 14910.8166
405 -247.569493 0.230E-03 0.649775 0.141E-02 0.017858 0.396E-04 14929.5303
406 -247.569476 0.230E-03 0.649649 0.141E-02 0.017856 0.395E-04 14936.7588
407 -247.569498 0.230E-03 0.649817 0.142E-02 0.017859 0.396E-04 14960.7653
409 -247.569497 0.229E-03 0.649831 0.142E-02 0.017858 0.394E-04 14971.6996
410 -247.569488 0.229E-03 0.649778 0.141E-02 0.017856 0.393E-04 14985.4580
411 -247.569499 0.229E-03 0.649866 0.141E-02 0.017858 0.392E-04 14990.2308
412 -247.569510 0.229E-03 0.649956 0.141E-02 0.017859 0.392E-04 15013.4970
413 -247.569531 0.229E-03 0.650069 0.141E-02 0.017863 0.393E-04 15021.1454
414 -247.569534 0.228E-03 0.650081 0.141E-02 0.017864 0.392E-04 15035.3054
415 -247.569527 0.228E-03 0.650023 0.141E-02 0.017863 0.391E-04 15040.2881
417 -247.569542 0.227E-03 0.650105 0.141E-02 0.017865 0.390E-04 15063.6648
418 -247.569537 0.227E-03 0.650075 0.140E-02 0.017865 0.389E-04 15080.5640
420 -247.569509 0.227E-03 0.649917 0.140E-02 0.017860 0.389E-04 15092.7625
421 -247.569497 0.227E-03 0.649842 0.140E-02 0.017858 0.388E-04 15121.8553
422 -247.569497 0.226E-03 0.649858 0.140E-02 0.017857 0.387E-04 15134.4228
423 -247.569499 0.226E-03 0.649894 0.139E-02 0.017857 0.387E-04 15159.1106
424 -247.569525 0.227E-03 0.650048 0.140E-02 0.017862 0.388E-04 15168.4987
425 -247.569518 0.226E-03 0.649994 0.140E-02 0.017861 0.387E-04 15178.7765
426 -247.569535 0.226E-03 0.650091 0.140E-02 0.017864 0.388E-04 15183.1531
427 -247.569548 0.226E-03 0.650204 0.140E-02 0.017865 0.387E-04 15186.6166
428 -247.569575 0.227E-03 0.650337 0.140E-02 0.017870 0.390E-04 15212.8613
429 -247.569578 0.225E-03 0.650332 0.139E-02 0.017872 0.387E-04 15220.4402
430 -247.569569 0.225E-03 0.650287 0.139E-02 0.017870 0.387E-04 15230.5913
431 -247.569549 0.225E-03 0.650175 0.139E-02 0.017866 0.388E-04 15234.0437
432 -247.569554 0.225E-03 0.650187 0.138E-02 0.017868 0.387E-04 15271.0648
433 -247.569558 0.225E-03 0.650182 0.138E-02 0.017869 0.386E-04 15284.3385
437 -247.569539 0.223E-03 0.650099 0.138E-02 0.017865 0.384E-04 15313.4704
438 -247.569536 0.223E-03 0.650083 0.137E-02 0.017865 0.384E-04 15325.4086
439 -247.569518 0.223E-03 0.649961 0.137E-02 0.017862 0.384E-04 15329.8460
440 -247.569528 0.223E-03 0.650002 0.137E-02 0.017864 0.383E-04 15339.8911
441 -247.569515 0.223E-03 0.649913 0.137E-02 0.017862 0.383E-04 15366.5892
442 -247.569526 0.223E-03 0.649981 0.137E-02 0.017864 0.383E-04 15379.3377
444 -247.569552 0.222E-03 0.650141 0.137E-02 0.017868 0.382E-04 15388.3838
445 -247.569553 0.222E-03 0.650146 0.137E-02 0.017869 0.381E-04 15413.6829
446 -247.569558 0.221E-03 0.650174 0.136E-02 0.017869 0.381E-04 15430.6504
450 -247.569563 0.220E-03 0.650213 0.135E-02 0.017870 0.377E-04 15435.7214
451 -247.569560 0.219E-03 0.650190 0.135E-02 0.017869 0.377E-04 15459.6836
452 -247.569565 0.219E-03 0.650209 0.135E-02 0.017871 0.376E-04 15482.7464
454 -247.569571 0.218E-03 0.650247 0.134E-02 0.017872 0.375E-04 15509.8979
455 -247.569556 0.218E-03 0.650145 0.134E-02 0.017869 0.374E-04 15524.1002
456 -247.569552 0.217E-03 0.650042 0.133E-02 0.017871 0.373E-04 15532.0180
459 -247.569556 0.216E-03 0.650034 0.133E-02 0.017872 0.371E-04 15561.9954
460 -247.569551 0.215E-03 0.650014 0.132E-02 0.017872 0.371E-04 15565.6365
461 -247.569552 0.215E-03 0.650016 0.132E-02 0.017872 0.370E-04 15571.2775
462 -247.569550 0.214E-03 0.650011 0.132E-02 0.017871 0.369E-04 15581.9065
463 -247.569546 0.214E-03 0.649994 0.131E-02 0.017870 0.368E-04 15586.4363
464 -247.569532 0.214E-03 0.649907 0.131E-02 0.017868 0.368E-04 15604.0998
466 -247.569529 0.213E-03 0.649889 0.131E-02 0.017868 0.367E-04 15612.2891
467 -247.569532 0.213E-03 0.649886 0.131E-02 0.017869 0.366E-04 15631.1167
468 -247.569531 0.212E-03 0.649875 0.130E-02 0.017869 0.365E-04 15637.9819
473 -247.569533 0.213E-03 0.649900 0.131E-02 0.017869 0.366E-04 15669.5503
474 -247.569533 0.212E-03 0.649878 0.131E-02 0.017870 0.365E-04 15680.7495
475 -247.569525 0.212E-03 0.649823 0.130E-02 0.017868 0.364E-04 15687.3325
476 -247.569524 0.211E-03 0.649827 0.130E-02 0.017868 0.364E-04 15708.4888
477 -247.569522 0.211E-03 0.649824 0.130E-02 0.017868 0.363E-04 15729.1673
479 -247.569506 0.211E-03 0.649705 0.130E-02 0.017865 0.362E-04 15732.9011
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.786675470255977E-002
-------
.. >>>>> [ RES MEM : 10.380527 GB ] [ VIRT MEM : 22.466984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27811.243860 s ] [ CPU TIME: 3500572.741137 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.380527 GB ] [ VIRT MEM : 22.466984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27811.486315 s ] [ CPU TIME: 3500572.983417 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8780959702814087
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.46374287
# PT2 -0.10577732 0.00021046
# rPT2 -0.10392060 0.00020677
#
# E+PT2 -247.56952018 0.00021046
# E+rPT2 -247.56766346 0.00020677
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.642141097523719E-003
E = -247.463742865470
Variance = 0.649814098107437 +/- 1.292683489753990E-003
PT norm = 0.133666580350362 +/- 1.354430775934578E-004
PT2 = -0.105777319164484 +/- 2.104625474298977E-004
rPT2 = -0.103920595378315 +/- 2.067682694788464E-004
E+PT2 = -247.569520184634 +/- 2.104625474298977E-004
E+rPT2 = -247.567663460848 +/- 2.067682694788464E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.903442831091
Vee = 287.680889096901
Vecp = 0.000000000000000E+000
T = 247.236833298879
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1132 -247.58672967
-0.1217 -247.58889292
-0.1305 -247.59188374
-0.1376 -247.59741477
-0.1503 -247.59712542
-0.1700 -247.59582764
-0.2032 -247.59383261
=========== ===================
* Number of unique alpha determinants 824212
* Number of unique beta determinants 824471
.. >>>>> [ RES MEM : 13.067135 GB ] [ VIRT MEM : 26.940273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28037.955234 s ] [ CPU TIME: 3524719.116235 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 33.70273745059967
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4637428655 0.006642 0.227E-02
1 -247.4751126738 0.006995 0.202E-03
2 -247.4753311270 0.006984 0.110E-04
3 -247.4753639461 0.007046 0.192E-05
4 -247.4753689678 0.007071 0.287E-06
5 -247.4753697946 0.007064 0.481E-07
6 -247.4753699386 0.007057 0.974E-08
7 -247.4753699688 0.007054 0.224E-08
8 -247.4753699757 0.007052 0.485E-09
9 -247.4753699772 0.007051 0.112E-09
10 -247.4753699775 0.007050 0.233E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.962418 GB ] [ VIRT MEM : 55.127789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29976.462458 s ] [ CPU TIME: 3731859.813319 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.931110 GB ] [ VIRT MEM : 26.768394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29978.288663 s ] [ CPU TIME: 3731862.241864 s ] <<<<< ..
* Energy of state 1 -247.4753699775368
* S^2 of state 1 0.7050096912479281E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.922749 GB ] [ VIRT MEM : 26.768394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30080.172179 s ] [ CPU TIME: 3732860.826721 s ] <<<<< ..
* Number of generators 20971498
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.210373 GB ] [ VIRT MEM : 24.512383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30087.587611 s ] [ CPU TIME: 3733264.199027 s ] <<<<< ..
* Number of selectors 20971498
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4753699775368
.. >>>>> [ RES MEM : 15.392418 GB ] [ VIRT MEM : 27.871593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30099.646097 s ] [ CPU TIME: 3734474.430655 s ] <<<<< ..
* Number of generators 20971498
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.392418 GB ] [ VIRT MEM : 27.871593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30100.092248 s ] [ CPU TIME: 3734474.875756 s ] <<<<< ..
* Number of selectors 20971498
* pt2_n_tasks_max 870
* Number of tasks 22825448
* Number of fragmented tasks 34675
* Number of threads for PT2 128
* Memory (Gb) 67.49368738554418
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.575422 0.515E-02 0.633802 0.320E-01 0.016409 0.873E-03 1601.9836
4 -247.576909 0.385E-02 0.644972 0.248E-01 0.016598 0.626E-03 2008.4165
5 -247.575498 0.328E-02 0.637309 0.205E-01 0.016331 0.553E-03 2377.8180
6 -247.576320 0.278E-02 0.640273 0.168E-01 0.016522 0.488E-03 2763.6187
7 -247.577383 0.259E-02 0.646231 0.154E-01 0.016703 0.453E-03 3104.1946
8 -247.576154 0.256E-02 0.638925 0.153E-01 0.016492 0.447E-03 3490.5597
9 -247.575922 0.226E-02 0.636995 0.136E-01 0.016470 0.393E-03 3881.9063
10 -247.575246 0.214E-02 0.631829 0.132E-01 0.016384 0.362E-03 3973.6509
11 -247.574748 0.199E-02 0.628252 0.125E-01 0.016314 0.335E-03 4149.5584
12 -247.574350 0.186E-02 0.625877 0.116E-01 0.016242 0.313E-03 4448.4049
13 -247.574407 0.171E-02 0.625435 0.107E-01 0.016274 0.290E-03 4680.1296
14 -247.574144 0.160E-02 0.623290 0.101E-01 0.016241 0.270E-03 5010.8628
15 -247.573896 0.151E-02 0.621323 0.959E-02 0.016210 0.252E-03 5298.0004
16 -247.573592 0.144E-02 0.619119 0.924E-02 0.016171 0.239E-03 5313.2246
17 -247.573433 0.136E-02 0.617754 0.878E-02 0.016152 0.225E-03 5455.2380
18 -247.573319 0.129E-02 0.617447 0.827E-02 0.016124 0.214E-03 5741.8597
19 -247.573062 0.125E-02 0.615658 0.803E-02 0.016084 0.206E-03 6079.7261
20 -247.572790 0.121E-02 0.614276 0.771E-02 0.016032 0.202E-03 6429.6030
21 -247.573069 0.118E-02 0.616517 0.767E-02 0.016064 0.195E-03 6500.9052
22 -247.572776 0.117E-02 0.614410 0.762E-02 0.016023 0.190E-03 6721.3412
23 -247.572990 0.113E-02 0.616126 0.748E-02 0.016048 0.184E-03 6866.8483
24 -247.572642 0.114E-02 0.613830 0.752E-02 0.015994 0.184E-03 7054.8575
25 -247.572604 0.110E-02 0.613655 0.721E-02 0.015984 0.177E-03 7185.5602
26 -247.572177 0.113E-02 0.610878 0.740E-02 0.015917 0.182E-03 7252.0459
27 -247.572468 0.112E-02 0.612572 0.732E-02 0.015967 0.182E-03 7560.7945
28 -247.572502 0.108E-02 0.612780 0.705E-02 0.015971 0.176E-03 7874.7738
29 -247.572344 0.106E-02 0.611563 0.691E-02 0.015951 0.171E-03 8172.9405
30 -247.572280 0.102E-02 0.611115 0.669E-02 0.015940 0.165E-03 8458.9432
31 -247.572226 0.991E-03 0.611041 0.647E-02 0.015926 0.160E-03 8574.1253
32 -247.572102 0.968E-03 0.610233 0.633E-02 0.015905 0.157E-03 8900.4178
33 -247.572023 0.942E-03 0.609762 0.615E-02 0.015893 0.152E-03 9022.1945
34 -247.572021 0.913E-03 0.609453 0.597E-02 0.015901 0.148E-03 9349.7040
35 -247.571965 0.888E-03 0.608922 0.583E-02 0.015895 0.143E-03 9471.9530
36 -247.571923 0.864E-03 0.608796 0.566E-02 0.015885 0.140E-03 9608.2426
37 -247.572009 0.845E-03 0.609488 0.555E-02 0.015894 0.136E-03 9690.9469
38 -247.571841 0.839E-03 0.608469 0.550E-02 0.015866 0.136E-03 9788.5680
39 -247.571867 0.817E-03 0.608777 0.534E-02 0.015866 0.132E-03 9956.7828
40 -247.571811 0.798E-03 0.608276 0.523E-02 0.015859 0.129E-03 10086.6159
41 -247.571696 0.787E-03 0.607591 0.514E-02 0.015840 0.127E-03 10369.9550
42 -247.571769 0.771E-03 0.608086 0.504E-02 0.015850 0.125E-03 10621.7257
43 -247.571960 0.777E-03 0.609091 0.503E-02 0.015886 0.127E-03 10887.8616
44 -247.572030 0.762E-03 0.609363 0.492E-02 0.015901 0.125E-03 10954.9217
45 -247.571843 0.771E-03 0.608186 0.497E-02 0.015871 0.126E-03 11006.7792
46 -247.571707 0.766E-03 0.607219 0.496E-02 0.015851 0.125E-03 11042.8151
47 -247.571804 0.756E-03 0.607814 0.489E-02 0.015867 0.123E-03 11325.1975
48 -247.571855 0.742E-03 0.608235 0.481E-02 0.015872 0.121E-03 11467.4437
49 -247.571781 0.730E-03 0.607840 0.472E-02 0.015859 0.119E-03 11585.2767
50 -247.571734 0.718E-03 0.607581 0.465E-02 0.015851 0.117E-03 11786.8864
51 -247.571758 0.704E-03 0.607520 0.455E-02 0.015859 0.115E-03 11878.4172
52 -247.571874 0.701E-03 0.608265 0.453E-02 0.015877 0.114E-03 12006.2818
53 -247.571812 0.690E-03 0.607955 0.445E-02 0.015866 0.113E-03 12069.7443
54 -247.571775 0.678E-03 0.607895 0.437E-02 0.015855 0.111E-03 12222.8233
55 -247.571682 0.672E-03 0.607228 0.434E-02 0.015843 0.110E-03 12325.8383
56 -247.571677 0.660E-03 0.607166 0.426E-02 0.015843 0.108E-03 12417.1856
57 -247.571723 0.650E-03 0.607343 0.419E-02 0.015854 0.106E-03 12418.8875
58 -247.571736 0.638E-03 0.607429 0.411E-02 0.015855 0.105E-03 12574.6871
59 -247.571644 0.634E-03 0.606837 0.408E-02 0.015841 0.104E-03 12604.5460
60 -247.571569 0.628E-03 0.606456 0.403E-02 0.015827 0.103E-03 12694.9121
61 -247.571614 0.619E-03 0.606789 0.398E-02 0.015833 0.101E-03 12777.1357
62 -247.571644 0.609E-03 0.607008 0.392E-02 0.015836 0.999E-04 12881.1673
63 -247.571675 0.600E-03 0.607150 0.386E-02 0.015843 0.985E-04 13070.6711
64 -247.571582 0.598E-03 0.606555 0.385E-02 0.015829 0.980E-04 13085.3153
65 -247.571617 0.591E-03 0.606711 0.380E-02 0.015837 0.969E-04 13151.3377
67 -247.571558 0.575E-03 0.606308 0.370E-02 0.015829 0.943E-04 13250.8347
68 -247.571636 0.572E-03 0.607167 0.374E-02 0.015832 0.929E-04 13345.3613
69 -247.571659 0.564E-03 0.607314 0.369E-02 0.015836 0.916E-04 13505.3749
70 -247.571596 0.560E-03 0.606938 0.366E-02 0.015825 0.911E-04 13519.6839
71 -247.571652 0.554E-03 0.607195 0.362E-02 0.015837 0.905E-04 13727.8338
72 -247.571702 0.549E-03 0.607431 0.357E-02 0.015846 0.898E-04 13738.6203
73 -247.571936 0.586E-03 0.608856 0.379E-02 0.015885 0.958E-04 13798.8933
74 -247.571839 0.586E-03 0.608207 0.380E-02 0.015871 0.956E-04 14000.8970
75 -247.571748 0.585E-03 0.607662 0.379E-02 0.015855 0.957E-04 14045.4572
76 -247.571857 0.588E-03 0.608112 0.376E-02 0.015879 0.975E-04 14107.1754
77 -247.571860 0.580E-03 0.608001 0.372E-02 0.015883 0.963E-04 14299.9941
78 -247.571879 0.573E-03 0.608082 0.367E-02 0.015887 0.952E-04 14440.6008
79 -247.571785 0.573E-03 0.607476 0.367E-02 0.015873 0.950E-04 14469.7259
80 -247.571715 0.571E-03 0.607078 0.365E-02 0.015860 0.946E-04 14656.8093
81 -247.571680 0.565E-03 0.606842 0.361E-02 0.015855 0.936E-04 14739.9380
82 -247.571772 0.565E-03 0.607431 0.361E-02 0.015870 0.937E-04 14854.6164
83 -247.571766 0.559E-03 0.607514 0.357E-02 0.015866 0.928E-04 14895.6965
84 -247.571711 0.555E-03 0.607242 0.354E-02 0.015855 0.923E-04 14995.1586
85 -247.571797 0.555E-03 0.607774 0.354E-02 0.015871 0.925E-04 15064.4915
86 -247.571966 0.574E-03 0.608562 0.358E-02 0.015905 0.978E-04 15137.4106
87 -247.571947 0.568E-03 0.608477 0.354E-02 0.015901 0.967E-04 15255.6890
88 -247.571895 0.564E-03 0.608206 0.351E-02 0.015891 0.962E-04 15268.0996
89 -247.571916 0.558E-03 0.608271 0.347E-02 0.015896 0.952E-04 15363.6232
90 -247.571802 0.563E-03 0.607567 0.351E-02 0.015878 0.960E-04 15398.8551
91 -247.571785 0.557E-03 0.607458 0.347E-02 0.015875 0.950E-04 15613.1519
92 -247.571820 0.551E-03 0.607728 0.343E-02 0.015880 0.940E-04 15687.9059
93 -247.571836 0.545E-03 0.607758 0.339E-02 0.015884 0.931E-04 15775.8049
94 -247.571866 0.540E-03 0.608094 0.337E-02 0.015885 0.921E-04 15838.2267
95 -247.571926 0.538E-03 0.608491 0.336E-02 0.015894 0.916E-04 15841.0286
96 -247.571894 0.533E-03 0.608280 0.333E-02 0.015889 0.908E-04 15920.8139
97 -247.571801 0.536E-03 0.607781 0.334E-02 0.015872 0.915E-04 16030.0722
98 -247.571751 0.533E-03 0.607371 0.333E-02 0.015866 0.907E-04 16060.4442
99 -247.571706 0.529E-03 0.607113 0.330E-02 0.015858 0.902E-04 16082.0263
100 -247.571692 0.524E-03 0.607104 0.327E-02 0.015854 0.893E-04 16138.4608
101 -247.571739 0.521E-03 0.607466 0.326E-02 0.015861 0.887E-04 16199.2800
102 -247.571813 0.521E-03 0.608021 0.327E-02 0.015870 0.883E-04 16201.4371
103 -247.571803 0.517E-03 0.607998 0.324E-02 0.015868 0.878E-04 16359.3499
104 -247.571775 0.513E-03 0.607885 0.321E-02 0.015862 0.871E-04 16535.1312
105 -247.571770 0.508E-03 0.607823 0.318E-02 0.015863 0.863E-04 16652.1419
106 -247.571700 0.508E-03 0.607290 0.320E-02 0.015854 0.859E-04 16676.9230
107 -247.571748 0.506E-03 0.607525 0.318E-02 0.015863 0.856E-04 16724.4646
108 -247.571779 0.502E-03 0.607735 0.315E-02 0.015867 0.850E-04 16737.1603
109 -247.571795 0.497E-03 0.607877 0.313E-02 0.015869 0.842E-04 16787.3462
110 -247.571842 0.495E-03 0.608115 0.311E-02 0.015878 0.840E-04 16856.7889
111 -247.571832 0.490E-03 0.607966 0.308E-02 0.015880 0.830E-04 16947.5737
112 -247.571818 0.485E-03 0.607912 0.305E-02 0.015877 0.823E-04 16987.0402
113 -247.571762 0.484E-03 0.607494 0.305E-02 0.015869 0.819E-04 17120.6915
114 -247.571710 0.483E-03 0.607231 0.304E-02 0.015859 0.818E-04 17224.2505
115 -247.571716 0.479E-03 0.607162 0.301E-02 0.015863 0.812E-04 17288.8176
116 -247.571710 0.475E-03 0.607091 0.298E-02 0.015863 0.805E-04 17302.4194
117 -247.571776 0.475E-03 0.607386 0.297E-02 0.015876 0.810E-04 17346.1566
118 -247.571757 0.472E-03 0.607231 0.295E-02 0.015874 0.803E-04 17382.7398
119 -247.571769 0.468E-03 0.607303 0.293E-02 0.015876 0.797E-04 17427.8913
120 -247.571784 0.464E-03 0.607460 0.291E-02 0.015877 0.790E-04 17568.5811
121 -247.571786 0.460E-03 0.607401 0.288E-02 0.015879 0.784E-04 17601.7773
122 -247.571813 0.457E-03 0.607485 0.286E-02 0.015885 0.780E-04 17677.6672
123 -247.571751 0.458E-03 0.607058 0.287E-02 0.015876 0.779E-04 17824.6259
124 -247.571773 0.455E-03 0.607232 0.285E-02 0.015879 0.773E-04 17972.7673
125 -247.571770 0.451E-03 0.607175 0.283E-02 0.015880 0.769E-04 18075.0324
126 -247.571787 0.448E-03 0.607357 0.281E-02 0.015881 0.763E-04 18202.3463
127 -247.571795 0.444E-03 0.607339 0.279E-02 0.015884 0.757E-04 18238.8347
128 -247.571816 0.441E-03 0.607484 0.277E-02 0.015888 0.752E-04 18353.6082
129 -247.571826 0.438E-03 0.607500 0.275E-02 0.015890 0.747E-04 18386.3426
130 -247.571820 0.435E-03 0.607464 0.273E-02 0.015890 0.741E-04 18404.9836
131 -247.571878 0.435E-03 0.607766 0.272E-02 0.015900 0.743E-04 18486.8941
132 -247.571878 0.432E-03 0.607742 0.270E-02 0.015901 0.738E-04 18531.4874
133 -247.571885 0.429E-03 0.607720 0.268E-02 0.015904 0.732E-04 18576.3417
134 -247.571847 0.428E-03 0.607501 0.267E-02 0.015897 0.730E-04 18635.1205
135 -247.571857 0.424E-03 0.607577 0.265E-02 0.015898 0.725E-04 18667.5260
136 -247.571835 0.422E-03 0.607363 0.264E-02 0.015897 0.720E-04 18734.4210
137 -247.571807 0.420E-03 0.607252 0.263E-02 0.015890 0.717E-04 18856.8003
138 -247.571892 0.425E-03 0.607772 0.266E-02 0.015904 0.726E-04 18970.8577
139 -247.571876 0.423E-03 0.607628 0.264E-02 0.015903 0.721E-04 18999.6385
140 -247.571956 0.427E-03 0.608017 0.265E-02 0.015918 0.733E-04 19051.9111
141 -247.571967 0.424E-03 0.608041 0.263E-02 0.015921 0.728E-04 19090.8108
142 -247.571999 0.422E-03 0.608262 0.262E-02 0.015926 0.725E-04 19128.0438
143 -247.571962 0.421E-03 0.608017 0.262E-02 0.015920 0.722E-04 19239.4313
144 -247.571947 0.418E-03 0.608032 0.260E-02 0.015915 0.719E-04 19299.8158
145 -247.571930 0.416E-03 0.607905 0.258E-02 0.015912 0.714E-04 19337.4259
146 -247.571980 0.418E-03 0.608230 0.260E-02 0.015920 0.714E-04 19383.2059
147 -247.571953 0.416E-03 0.608083 0.259E-02 0.015915 0.711E-04 19501.7534
148 -247.571997 0.415E-03 0.608352 0.258E-02 0.015922 0.710E-04 19536.7742
149 -247.571978 0.413E-03 0.608187 0.257E-02 0.015920 0.705E-04 19588.6098
150 -247.571958 0.410E-03 0.608099 0.256E-02 0.015916 0.702E-04 19632.9932
151 -247.571943 0.408E-03 0.608061 0.254E-02 0.015912 0.698E-04 19693.6196
152 -247.571939 0.405E-03 0.607991 0.252E-02 0.015913 0.694E-04 19802.2042
153 -247.571916 0.403E-03 0.607880 0.251E-02 0.015908 0.691E-04 19872.0345
154 -247.571890 0.402E-03 0.607701 0.250E-02 0.015905 0.687E-04 19956.7288
155 -247.571930 0.401E-03 0.607991 0.250E-02 0.015911 0.685E-04 20055.3689
156 -247.571953 0.399E-03 0.608109 0.249E-02 0.015915 0.682E-04 20093.1883
157 -247.571963 0.397E-03 0.608142 0.247E-02 0.015918 0.678E-04 20145.7878
158 -247.571971 0.394E-03 0.608129 0.246E-02 0.015920 0.675E-04 20241.1356
159 -247.571988 0.392E-03 0.608246 0.244E-02 0.015923 0.670E-04 20266.3198
160 -247.572020 0.391E-03 0.608408 0.243E-02 0.015929 0.669E-04 20357.0999
161 -247.572044 0.389E-03 0.608530 0.242E-02 0.015933 0.666E-04 20376.9085
162 -247.572052 0.387E-03 0.608492 0.241E-02 0.015937 0.663E-04 20427.7987
163 -247.572025 0.385E-03 0.608367 0.239E-02 0.015932 0.662E-04 20518.3582
164 -247.572028 0.383E-03 0.608365 0.238E-02 0.015932 0.658E-04 20520.9354
165 -247.572003 0.381E-03 0.608249 0.237E-02 0.015927 0.656E-04 20611.8539
166 -247.572004 0.379E-03 0.608195 0.236E-02 0.015929 0.652E-04 20617.4099
167 -247.571990 0.377E-03 0.608143 0.234E-02 0.015926 0.649E-04 20681.3781
168 -247.571931 0.379E-03 0.607738 0.236E-02 0.015918 0.650E-04 20742.2177
169 -247.571914 0.378E-03 0.607697 0.235E-02 0.015913 0.648E-04 20791.7512
170 -247.571892 0.376E-03 0.607567 0.234E-02 0.015910 0.645E-04 20870.5622
171 -247.571879 0.374E-03 0.607509 0.233E-02 0.015906 0.642E-04 20942.4305
172 -247.571848 0.373E-03 0.607310 0.232E-02 0.015902 0.640E-04 21034.6270
173 -247.571857 0.371E-03 0.607433 0.231E-02 0.015901 0.636E-04 21078.3223
174 -247.571855 0.369E-03 0.607424 0.230E-02 0.015900 0.633E-04 21148.4418
175 -247.571840 0.367E-03 0.607343 0.228E-02 0.015898 0.630E-04 21215.5302
176 -247.571837 0.365E-03 0.607253 0.227E-02 0.015899 0.626E-04 21252.8760
177 -247.571831 0.363E-03 0.607208 0.226E-02 0.015898 0.623E-04 21313.9007
178 -247.571844 0.361E-03 0.607294 0.225E-02 0.015900 0.619E-04 21350.3061
180 -247.571869 0.360E-03 0.607494 0.225E-02 0.015904 0.616E-04 21400.7659
181 -247.571859 0.358E-03 0.607432 0.224E-02 0.015902 0.613E-04 21475.2297
182 -247.571804 0.360E-03 0.607103 0.225E-02 0.015892 0.617E-04 21543.1102
183 -247.571850 0.361E-03 0.607396 0.225E-02 0.015900 0.618E-04 21560.1231
184 -247.571829 0.360E-03 0.607287 0.224E-02 0.015896 0.616E-04 21606.0765
185 -247.571813 0.358E-03 0.607158 0.224E-02 0.015894 0.611E-04 21635.6780
186 -247.571799 0.356E-03 0.607108 0.223E-02 0.015891 0.608E-04 21675.8946
187 -247.571810 0.355E-03 0.607166 0.222E-02 0.015893 0.605E-04 21717.2559
188 -247.571780 0.354E-03 0.606936 0.222E-02 0.015889 0.604E-04 21768.6485
189 -247.571771 0.352E-03 0.606894 0.220E-02 0.015887 0.601E-04 21838.5537
190 -247.571790 0.351E-03 0.607018 0.220E-02 0.015890 0.598E-04 21875.3983
191 -247.571796 0.349E-03 0.607079 0.218E-02 0.015890 0.595E-04 21921.7425
192 -247.571798 0.347E-03 0.607152 0.217E-02 0.015889 0.592E-04 21983.2761
193 -247.571793 0.345E-03 0.607135 0.216E-02 0.015888 0.589E-04 22033.3951
194 -247.571764 0.345E-03 0.606930 0.216E-02 0.015884 0.587E-04 22123.9358
195 -247.571787 0.344E-03 0.607088 0.216E-02 0.015887 0.585E-04 22165.9758
196 -247.571817 0.343E-03 0.607280 0.215E-02 0.015892 0.584E-04 22178.9029
197 -247.571804 0.344E-03 0.607225 0.215E-02 0.015889 0.585E-04 22244.9457
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718 -247.572096 0.197E-03 0.608488 0.123E-02 0.015950 0.330E-04 33352.9531
719 -247.572089 0.196E-03 0.608461 0.123E-02 0.015949 0.330E-04 33385.6218
720 -247.572092 0.196E-03 0.608456 0.123E-02 0.015949 0.330E-04 33403.8378
722 -247.572090 0.196E-03 0.608432 0.122E-02 0.015950 0.329E-04 33428.7398
723 -247.572110 0.196E-03 0.608571 0.123E-02 0.015953 0.330E-04 33435.2128
724 -247.572111 0.196E-03 0.608582 0.123E-02 0.015953 0.329E-04 33442.3931
726 -247.572106 0.196E-03 0.608567 0.123E-02 0.015951 0.330E-04 33482.8337
730 -247.572099 0.196E-03 0.608531 0.123E-02 0.015950 0.329E-04 33486.8741
734 -247.572094 0.195E-03 0.608530 0.122E-02 0.015949 0.327E-04 33495.2349
735 -247.572086 0.195E-03 0.608467 0.122E-02 0.015948 0.327E-04 33533.9022
738 -247.572104 0.195E-03 0.608566 0.122E-02 0.015951 0.327E-04 33576.9766
739 -247.572094 0.195E-03 0.608513 0.122E-02 0.015949 0.327E-04 33584.9846
741 -247.572088 0.194E-03 0.608474 0.122E-02 0.015948 0.326E-04 33624.7266
743 -247.572098 0.194E-03 0.608548 0.121E-02 0.015949 0.326E-04 33641.8429
744 -247.572093 0.194E-03 0.608516 0.121E-02 0.015948 0.326E-04 33675.6631
746 -247.572083 0.193E-03 0.608457 0.121E-02 0.015947 0.325E-04 33715.3386
747 -247.572086 0.193E-03 0.608471 0.121E-02 0.015947 0.325E-04 33757.9469
751 -247.572096 0.193E-03 0.608516 0.121E-02 0.015949 0.324E-04 33760.8710
752 -247.572111 0.193E-03 0.608615 0.121E-02 0.015952 0.325E-04 33761.8894
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.595152494471655E-002
-------
.. >>>>> [ RES MEM : 21.871319 GB ] [ VIRT MEM : 35.597992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63962.501991 s ] [ CPU TIME: 8037761.508904 s ] <<<<< ..
* Number of generators 20971498
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.871319 GB ] [ VIRT MEM : 35.597992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63962.995651 s ] [ CPU TIME: 8037762.002361 s ] <<<<< ..
* Number of selectors 20971498
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8886824109605991
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.47536998
# PT2 -0.09674079 0.00019334
# rPT2 -0.09522186 0.00019031
#
# E+PT2 -247.57211077 0.00019334
# E+rPT2 -247.57059184 0.00019031
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 7.050096912479281E-003
E = -247.475369977537
Variance = 0.608615140052089 +/- 1.209192893968178E-003
PT norm = 0.126299346572801 +/- 1.286029622325471E-004
PT2 = -9.674079324652013E-002 +/- 1.933432372755514E-004
rPT2 = -9.522185938131676E-002 +/- 1.903075417757478E-004
E+PT2 = -247.572110770783 +/- 1.933432372755514E-004
E+rPT2 = -247.570591836918 +/- 1.903075417757478E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.917783735834
Vee = 287.659140043223
Vecp = 0.000000000000000E+000
T = 247.261296145233
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1039 -247.60264769
-0.1132 -247.59481617
-0.1217 -247.59317683
-0.1305 -247.59380072
-0.1376 -247.59708187
-0.1503 -247.59696258
-0.1700 -247.59601720
=========== ===================
* Number of unique alpha determinants 1372432
* Number of unique beta determinants 1372521
.. >>>>> [ RES MEM : 23.972736 GB ] [ VIRT MEM : 40.024132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64838.791791 s ] [ CPU TIME: 8126419.413391 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 65.95441574603319
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4753699775 0.007050 0.231E-02
1 -247.4874815145 0.007169 0.772E-04
2 -247.4876462173 0.007110 0.677E-05
3 -247.4876679589 0.007163 0.132E-05
4 -247.4876721560 0.007178 0.293E-06
5 -247.4876729570 0.007175 0.606E-07
6 -247.4876731378 0.007172 0.146E-07
7 -247.4876731842 0.007171 0.374E-08
8 -247.4876731951 0.007170 0.844E-09
9 -247.4876731977 0.007170 0.220E-09
10 -247.4876731984 0.007170 0.601E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.742447 GB ] [ VIRT MEM : 96.399147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71768.519133 s ] [ CPU TIME: 8850442.871707 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.679890 GB ] [ VIRT MEM : 39.680378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71772.279362 s ] [ CPU TIME: 8850446.615229 s ] <<<<< ..
* Energy of state 1 -247.4876731983997
* S^2 of state 1 0.7169589769798399E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.673409 GB ] [ VIRT MEM : 39.681122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71974.418024 s ] [ CPU TIME: 8852317.301834 s ] <<<<< ..
* Number of generators 41942981
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.220615 GB ] [ VIRT MEM : 35.416573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71987.865880 s ] [ CPU TIME: 8852779.449898 s ] <<<<< ..
* Number of selectors 41942981
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4876731983997
.. >>>>> [ RES MEM : 28.568237 GB ] [ VIRT MEM : 42.131252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72012.856012 s ] [ CPU TIME: 8855249.500877 s ] <<<<< ..
* Number of generators 41942981
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.568237 GB ] [ VIRT MEM : 42.131252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72013.763963 s ] [ CPU TIME: 8855250.408622 s ] <<<<< ..
* Number of selectors 41942981
* pt2_n_tasks_max 870
* Number of tasks 43794539
* Number of fragmented tasks 34950
* Number of threads for PT2 128
* Memory (Gb) 69.78040485780686
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.573244 0.386E-02 0.554672 0.223E-01 0.013732 0.699E-03 3124.6053
4 -247.571765 0.306E-02 0.548915 0.162E-01 0.013404 0.591E-03 3907.9203
5 -247.571067 0.244E-02 0.545262 0.129E-01 0.013271 0.470E-03 4621.5144
6 -247.573251 0.303E-02 0.559544 0.183E-01 0.013613 0.523E-03 5437.2889
7 -247.573378 0.254E-02 0.560964 0.154E-01 0.013619 0.438E-03 6174.4039
8 -247.574289 0.238E-02 0.566625 0.145E-01 0.013758 0.403E-03 6918.9174
9 -247.573016 0.247E-02 0.557483 0.159E-01 0.013573 0.402E-03 7645.8389
10 -247.572897 0.220E-02 0.556453 0.142E-01 0.013560 0.358E-03 7864.3054
11 -247.572211 0.211E-02 0.551825 0.137E-01 0.013459 0.339E-03 8225.6078
12 -247.571881 0.195E-02 0.548788 0.128E-01 0.013428 0.310E-03 8854.5020
13 -247.572660 0.196E-02 0.552447 0.124E-01 0.013587 0.328E-03 9310.7386
14 -247.573736 0.212E-02 0.559395 0.134E-01 0.013755 0.348E-03 9944.7179
15 -247.573786 0.197E-02 0.559335 0.125E-01 0.013771 0.324E-03 10493.8054
16 -247.573446 0.187E-02 0.556668 0.120E-01 0.013726 0.307E-03 10565.2783
17 -247.572845 0.186E-02 0.552778 0.119E-01 0.013628 0.304E-03 10753.4026
18 -247.573211 0.179E-02 0.554504 0.114E-01 0.013704 0.297E-03 11303.2320
19 -247.573543 0.173E-02 0.556288 0.109E-01 0.013768 0.288E-03 12000.4765
20 -247.573160 0.168E-02 0.553855 0.106E-01 0.013708 0.280E-03 12677.6772
21 -247.573617 0.167E-02 0.556526 0.104E-01 0.013787 0.278E-03 12773.5793
22 -247.574167 0.168E-02 0.560293 0.107E-01 0.013867 0.277E-03 13220.1796
23 -247.574373 0.162E-02 0.561216 0.102E-01 0.013911 0.268E-03 13486.4967
Reference in New Issue Copy Permalink