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Ec/output/imidazole.nofci.out

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Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene4318
Slaves : irene4334,irene4320,irene4327,irene4341,irene4351,irene4326,irene4340,irene4331,irene4330
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 imidazole
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 09:54:23
===============
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 : imidazole
Task server running : tcp://10.131.1.177:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.022874 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016281 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105494 s ] [ CPU TIME: 0.260941 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016476 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.235407 s ] [ CPU TIME: 16.760533 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016476 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255939 s ] [ CPU TIME: 19.369107 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016476 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.298992 s ] [ CPU TIME: 24.838079 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016666 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.422391 s ] [ CPU TIME: 40.506530 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016666 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.469444 s ] [ CPU TIME: 46.482924 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016666 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.479250 s ] [ CPU TIME: 47.728097 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016781 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.511393 s ] [ CPU TIME: 51.777833 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.589329 s ] [ CPU TIME: 61.655217 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.666201 s ] [ CPU TIME: 71.380824 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.667410 s ] [ CPU TIME: 71.535479 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017021 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.742440 s ] [ CPU TIME: 81.057667 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.825930 s ] [ CPU TIME: 87.100324 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019722 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.828569 s ] [ CPU TIME: 87.439921 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.105663 s ] [ CPU TIME: 122.631800 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.183919 s ] [ CPU TIME: 132.560544 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.407109 s ] [ CPU TIME: 160.907646 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0026 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5517294
cpu time : 373.244698000000 s
wall time : 3.20420098304749 s ( x 116.486044406931 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.106617 GB ] [ VIRT MEM : 8.901108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.504595 s ] [ CPU TIME: 398.121915 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.626945 GB ] [ VIRT MEM : 11.246254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.729918 s ] [ CPU TIME: 411.570333 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.626945 GB ] [ VIRT MEM : 11.246254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.730842 s ] [ CPU TIME: 411.691248 s ] <<<<< ..
11.57895 % in 2.14723801612854 s 72.1165771484375 MB
Molecular integrals provided:
Size of MO map 72.1185989379883 MB
Number of MO integrals: 4410353
cpu time : 245.629197000000 s
wall time : 2.59027004241943 s ( x 94.8276407391759 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.170891 s ] [ CPU TIME: 653.534046 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.258798 s ] [ CPU TIME: 664.700055 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.311310 s ] [ CPU TIME: 667.553732 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.312155 s ] [ CPU TIME: 667.554184 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.325172 GB ] [ VIRT MEM : 9.171963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.315628 s ] [ CPU TIME: 667.556868 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.325920 GB ] [ VIRT MEM : 9.175873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.410259 s ] [ CPU TIME: 667.557784 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.325920 GB ] [ VIRT MEM : 9.175873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.410871 s ] [ CPU TIME: 667.558029 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.919937 GB ] [ VIRT MEM : 11.296120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.613824 s ] [ CPU TIME: 693.279179 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.919937 GB ] [ VIRT MEM : 11.296120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.614594 s ] [ CPU TIME: 693.351782 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.919937 GB ] [ VIRT MEM : 11.296120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.618963 s ] [ CPU TIME: 693.740862 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.926914 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.639101 s ] [ CPU TIME: 696.302098 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.927055 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.680984 s ] [ CPU TIME: 701.664829 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.927055 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.681615 s ] [ CPU TIME: 701.746088 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.724747 s ] [ CPU TIME: 707.266244 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.725641 s ] [ CPU TIME: 707.379994 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.725901 s ] [ CPU TIME: 707.413572 s ] <<<<< ..
* Nuclear repulsion energy 163.5043495712126
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.726593 s ] [ CPU TIME: 707.502012 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.933506 GB ] [ VIRT MEM : 11.359215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.734535 s ] [ CPU TIME: 708.512686 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.359348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.118380 s ] [ CPU TIME: 755.252332 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.119621 s ] [ CPU TIME: 755.370994 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.120402 s ] [ CPU TIME: 755.471276 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.121187 s ] [ CPU TIME: 755.571105 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.121942 s ] [ CPU TIME: 755.667606 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.122573 s ] [ CPU TIME: 755.748390 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.123289 s ] [ CPU TIME: 755.839092 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.124041 s ] [ CPU TIME: 755.934267 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.124909 s ] [ CPU TIME: 756.045408 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.125736 s ] [ CPU TIME: 756.151461 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.982677 GB ] [ VIRT MEM : 11.432716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.138315 s ] [ CPU TIME: 757.699778 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.982922 GB ] [ VIRT MEM : 11.432716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.138699 s ] [ CPU TIME: 757.750640 s ] <<<<< ..
* Energy of state 1 -224.8330585831649
* S^2 of state 1 0.000000000000000
Starting slaves
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.500381 s ] [ CPU TIME: 876.994702 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.508806 s ] [ CPU TIME: 876.995248 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.513679 s ] [ CPU TIME: 877.549220 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.514933 s ] [ CPU TIME: 877.710119 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 0.983425 GB ] [ VIRT MEM : 11.435890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.515620 s ] [ CPU TIME: 877.799643 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 0.983650 GB ] [ VIRT MEM : 11.438972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.516688 s ] [ CPU TIME: 877.935635 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8330585831649
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 0.988621 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.313889 s ] [ CPU TIME: 903.025334 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.403224 s ] [ CPU TIME: 903.114108 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.403995 s ] [ CPU TIME: 903.114367 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.405075 s ] [ CPU TIME: 903.114615 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.405604 s ] [ CPU TIME: 903.114853 s ] <<<<< ..
Overlap of perturbed states:
0.476560220334221
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3467327423884252E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.83305858
# PT2 -0.98205089 0.00000000
# rPT2 -0.66509369 0.00000000
#
# E+PT2 -225.81510947 0.00000000
# E+rPT2 -225.49815228 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.833058583165
Variance = 2.46317469971404 +/- 0.000000000000000E+000
PT norm = 0.690333412442293 +/- 0.000000000000000E+000
PT2 = -0.982050889211802 +/- 0.000000000000000E+000
rPT2 = -0.665093692548153 +/- 0.000000000000000E+000
E+PT2 = -225.815109472377 +/- 0.000000000000000E+000
E+rPT2 = -225.498152275713 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.989185 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.626531 s ] [ CPU TIME: 903.335764 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 = 163.504349571213
Ven = -852.904840845089
Vee = 239.816013158686
Vecp = 0.000000000000000E+000
T = 224.751419532025
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.000046 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.035502 s ] [ CPU TIME: 937.863833 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.000050 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.051837 s ] [ CPU TIME: 939.932669 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.000050 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.112863 s ] [ CPU TIME: 947.678169 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.000050 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.542261 s ] [ CPU TIME: 999.163702 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.001751 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.546344 s ] [ CPU TIME: 999.685297 s ] <<<<< ..
* Energy of state 1 -224.8584541484985
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.001953 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.879769 s ] [ CPU TIME: 1110.910844 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 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.001953 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.880375 s ] [ CPU TIME: 1110.992571 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8584541484985
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.414186108794929
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3422081296093418E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.85845415
# PT2 -0.92184491 0.00000000
# rPT2 -0.65185544 0.00000000
#
# E+PT2 -225.78029906 0.00000000
# E+rPT2 -225.51030959 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.858454148499
Variance = 2.41445424215946 +/- 0.000000000000000E+000
PT norm = 0.643572924224543 +/- 0.000000000000000E+000
PT2 = -0.921844906951455 +/- 0.000000000000000E+000
rPT2 = -0.651855439123912 +/- 0.000000000000000E+000
E+PT2 = -225.780299055450 +/- 0.000000000000000E+000
E+rPT2 = -225.510309587622 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.973024455549
Vee = 239.809152086355
Vecp = 0.000000000000000E+000
T = 224.801068649483
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6651 -226.10893915
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.011097 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.917159 s ] [ CPU TIME: 1204.911628 s ] <<<<< ..
* Energy of state 1 -224.8732889079502
* S^2 of state 1 0.1437557162496529E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.011185 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.756376 s ] [ CPU TIME: 1275.746730 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 7
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 1.011185 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.756815 s ] [ CPU TIME: 1275.801606 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8732889079502
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.376950054165075
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5575730627500373E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.87328891
# PT2 -0.88452073 0.00000000
# rPT2 -0.64237677 0.00000000
#
# E+PT2 -225.75780964 0.00000000
# E+rPT2 -225.51566568 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.437557162496529E-002
E = -224.873288907950
Variance = 2.38044835422552 +/- 0.000000000000000E+000
PT norm = 0.613962583684931 +/- 0.000000000000000E+000
PT2 = -0.884520733141761 +/- 0.000000000000000E+000
rPT2 = -0.642376773555594 +/- 0.000000000000000E+000
E+PT2 = -225.757809641092 +/- 0.000000000000000E+000
E+rPT2 = -225.515665681506 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.008500503914
Vee = 239.800067689752
Vecp = 0.000000000000000E+000
T = 224.830794335000
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6519 -225.87865246
-0.6651 -226.01768465
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.015053 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.927964 s ] [ CPU TIME: 1391.294505 s ] <<<<< ..
* Energy of state 1 -224.8867943962452
* S^2 of state 1 0.1857281322685556E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.015625 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.060399 s ] [ CPU TIME: 1527.828108 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 11
* Number of unique alpha determinants 12
.. >>>>> [ RES MEM : 1.015732 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.061189 s ] [ CPU TIME: 1527.904772 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8867943962452
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.353356965754439
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7532063133569838E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.88679440
# PT2 -0.85461593 0.00000000
# rPT2 -0.63147858 0.00000000
#
# E+PT2 -225.74141033 0.00000000
# E+rPT2 -225.51827297 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.857281322685556E-002
E = -224.886794396245
Variance = 2.34629307520625 +/- 0.000000000000000E+000
PT norm = 0.594438361610721 +/- 0.000000000000000E+000
PT2 = -0.854615929663996 +/- 0.000000000000000E+000
rPT2 = -0.631478576081059 +/- 0.000000000000000E+000
E+PT2 = -225.741410325909 +/- 0.000000000000000E+000
E+rPT2 = -225.518272972326 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.038165068379
Vee = 239.790124865221
Vecp = 0.000000000000000E+000
T = 224.856896235700
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6424 -225.66934826
-0.6519 -225.76319602
-0.6651 -225.90174606
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.018826 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.577832 s ] [ CPU TIME: 1636.604218 s ] <<<<< ..
* Energy of state 1 -224.9020763694807
* S^2 of state 1 0.8884258820889184E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.018932 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.309187 s ] [ CPU TIME: 1803.609876 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 21
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 1.018932 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.310283 s ] [ CPU TIME: 1803.702939 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9020763694807
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.330939491748871
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9741147349799677E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.90207637
# PT2 -0.82279532 0.00000000
# rPT2 -0.61820641 0.00000000
#
# E+PT2 -225.72487169 0.00000000
# E+rPT2 -225.52028278 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.884258820889184E-003
E = -224.902076369481
Variance = 2.30596626437622 +/- 0.000000000000000E+000
PT norm = 0.575273406085203 +/- 0.000000000000000E+000
PT2 = -0.822795320353056 +/- 0.000000000000000E+000
rPT2 = -0.618206406417389 +/- 0.000000000000000E+000
E+PT2 = -225.724871689834 +/- 0.000000000000000E+000
E+rPT2 = -225.520282775898 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.057812825532
Vee = 239.771789692257
Vecp = 0.000000000000000E+000
T = 224.879597192582
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6315 -225.61389772
-0.6424 -225.63765459
-0.6519 -225.69691281
-0.6651 -225.80594648
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.023521 GB ] [ VIRT MEM : 11.696777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.750691 s ] [ CPU TIME: 1940.549884 s ] <<<<< ..
* Energy of state 1 -224.9206693264162
* S^2 of state 1 0.9667712431128394E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.023586 GB ] [ VIRT MEM : 11.696777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.255042 s ] [ CPU TIME: 2000.667593 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 35
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 1.023586 GB ] [ VIRT MEM : 11.696777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.255521 s ] [ CPU TIME: 2000.730724 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9206693264162
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.307300156160248
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1242253241242804
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.92066933
# PT2 -0.78626837 0.00000000
# rPT2 -0.60144441 0.00000000
#
# E+PT2 -225.70693770 0.00000000
# E+rPT2 -225.52211374 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 9.667712431128394E-003
E = -224.920669326416
Variance = 2.25484939625107 +/- 0.000000000000000E+000
PT norm = 0.554346602912156 +/- 0.000000000000000E+000
PT2 = -0.786268372323681 +/- 0.000000000000000E+000
rPT2 = -0.601444410924786 +/- 0.000000000000000E+000
E+PT2 = -225.706937698740 +/- 0.000000000000000E+000
E+rPT2 = -225.522113737341 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.071387383837
Vee = 239.747791500602
Vecp = 0.000000000000000E+000
T = 224.898576985606
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6182 -225.58781126
-0.6315 -225.59863535
-0.6424 -225.61526296
-0.6519 -225.65403918
-0.6651 -225.73334174
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.027210 GB ] [ VIRT MEM : 11.874664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.359086 s ] [ CPU TIME: 2112.351924 s ] <<<<< ..
* Energy of state 1 -224.9449242482953
* S^2 of state 1 0.1488374172293700E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.027267 GB ] [ VIRT MEM : 11.874664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.711632 s ] [ CPU TIME: 2193.969177 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 60
* Number of unique alpha determinants 60
.. >>>>> [ RES MEM : 1.027267 GB ] [ VIRT MEM : 11.874664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.714344 s ] [ CPU TIME: 2194.318204 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9449242482953
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.280385160592994
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1586180898824242
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.94492425
# PT2 -0.74415428 0.00000000
# rPT2 -0.58119564 0.00000000
#
# E+PT2 -225.68907852 0.00000000
# E+rPT2 -225.52611989 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.488374172293700E-002
E = -224.944924248295
Variance = 2.19443242434038 +/- 0.000000000000000E+000
PT norm = 0.529514079692877 +/- 0.000000000000000E+000
PT2 = -0.744154275887411 +/- 0.000000000000000E+000
rPT2 = -0.581195642366525 +/- 0.000000000000000E+000
E+PT2 = -225.689078524183 +/- 0.000000000000000E+000
E+rPT2 = -225.526119890662 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.082583871138
Vee = 239.714744069997
Vecp = 0.000000000000000E+000
T = 224.918565981633
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6014 -225.64110757
-0.6182 -225.61833705
-0.6315 -225.61444801
-0.6424 -225.62001656
-0.6519 -225.64232410
-0.6651 -225.69522543
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.037518 GB ] [ VIRT MEM : 12.088131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.707191 s ] [ CPU TIME: 2313.875978 s ] <<<<< ..
* Energy of state 1 -224.9751083730523
* S^2 of state 1 0.2177262082266313E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.037624 GB ] [ VIRT MEM : 12.088131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.882772 s ] [ CPU TIME: 2379.823734 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 105
* Number of unique alpha determinants 105
.. >>>>> [ RES MEM : 1.037624 GB ] [ VIRT MEM : 12.088131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.883422 s ] [ CPU TIME: 2379.908495 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9751083730523
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.251151559701138
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2011422780076934
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.97510837
# PT2 -0.69443719 0.00000000
# rPT2 -0.55503843 0.00000000
#
# E+PT2 -225.66954556 0.00000000
# E+rPT2 -225.53014680 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.177262082266313E-002
E = -224.975108373052
Variance = 2.11547546231505 +/- 0.000000000000000E+000
PT norm = 0.501150236656772 +/- 0.000000000000000E+000
PT2 = -0.694437191684253 +/- 0.000000000000000E+000
rPT2 = -0.555038425440746 +/- 0.000000000000000E+000
E+PT2 = -225.669545564737 +/- 0.000000000000000E+000
E+rPT2 = -225.530146798493 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.083076472650
Vee = 239.665218342286
Vecp = 0.000000000000000E+000
T = 224.938400186099
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5812 -225.61559506
-0.6014 -225.62586522
-0.6182 -225.61935589
-0.6315 -225.61700023
-0.6424 -225.61978930
-0.6519 -225.63352319
-0.6651 -225.66876068
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.060459 GB ] [ VIRT MEM : 12.621525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.031122 s ] [ CPU TIME: 2567.510753 s ] <<<<< ..
* Energy of state 1 -225.0127213620173
* S^2 of state 1 0.2762372790207369E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.060604 GB ] [ VIRT MEM : 12.621525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.632379 s ] [ CPU TIME: 2637.795937 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 186
* Number of unique alpha determinants 187
.. >>>>> [ RES MEM : 1.060711 GB ] [ VIRT MEM : 12.621525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.633182 s ] [ CPU TIME: 2637.901502 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0127213620173
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.221120322209713
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2535076347795185
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.01272136
# PT2 -0.63776378 0.00000000
# rPT2 -0.52227759 0.00000000
#
# E+PT2 -225.65048514 0.00000000
# E+rPT2 -225.53499895 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.762372790207369E-002
E = -225.012721362017
Variance = 2.01705856405695 +/- 0.000000000000000E+000
PT norm = 0.470234326915543 +/- 0.000000000000000E+000
PT2 = -0.637763780243582 +/- 0.000000000000000E+000
rPT2 = -0.522277591031732 +/- 0.000000000000000E+000
E+PT2 = -225.650485142261 +/- 0.000000000000000E+000
E+rPT2 = -225.534998953049 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.082749490082
Vee = 239.603065298864
Vecp = 0.000000000000000E+000
T = 224.962613257988
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5550 -225.61235265
-0.5812 -225.61367618
-0.6014 -225.61921961
-0.6182 -225.61720956
-0.6315 -225.61622841
-0.6424 -225.61802763
-0.6519 -225.62685855
=========== ===================
* Number of unique alpha determinants 315
* Number of unique beta determinants 317
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.065037 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.965036 s ] [ CPU TIME: 2751.011200 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.965888 s ] [ CPU TIME: 2751.121517 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.966578 s ] [ CPU TIME: 2751.211775 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.967346 s ] [ CPU TIME: 2751.308207 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.968499 s ] [ CPU TIME: 2751.454889 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.065308 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.968759 s ] [ CPU TIME: 2751.489509 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) 0.3600381314754486E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.0127213620 0.027624 0.207E-01
1 -225.0565260377 0.033973 0.260E-03
2 -225.0568929739 0.034571 0.561E-05
3 -225.0569017132 0.034564 0.983E-07
4 -225.0569018755 0.034559 0.159E-08
5 -225.0569018782 0.034557 0.273E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.066479 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.983634 s ] [ CPU TIME: 2753.388157 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.066479 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.983941 s ] [ CPU TIME: 2753.427973 s ] <<<<< ..
* Energy of state 1 -225.0569018782337
* S^2 of state 1 0.3455749965533716E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.066654 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.049900 s ] [ CPU TIME: 2761.314210 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 62
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.066654 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.055454 s ] [ CPU TIME: 2762.024113 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0569018782337
.. >>>>> [ RES MEM : 1.066822 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.057406 s ] [ CPU TIME: 2762.274276 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 62
.. >>>>> [ RES MEM : 1.066822 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.062537 s ] [ CPU TIME: 2762.928635 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) 0.3234658986330032E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
7 -225.630286 0.232E-03 1.898730 0.129E-02 0.188799 0.669E-04 1.0110
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.188851709001952
-------
.. >>>>> [ RES MEM : 1.084442 GB ] [ VIRT MEM : 12.638290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.343195 s ] [ CPU TIME: 2922.946172 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 62
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.084442 GB ] [ VIRT MEM : 12.638290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.348842 s ] [ CPU TIME: 2923.669420 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3147379589585204
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.05690188
# PT2 -0.57345259 0.00008001
# rPT2 -0.48235838 0.00006730
#
# E+PT2 -225.63035446 0.00008001
# E+rPT2 -225.53926026 0.00006730
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.455749965533716E-002
E = -225.056901878234
Variance = 1.89826538632055 +/- 5.775621884125534E-004
PT norm = 0.434570718067787 +/- 2.454060122803664E-005
PT2 = -0.573452586362295 +/- 8.001466760269446E-005
rPT2 = -0.482358381638457 +/- 6.730416165180704E-005
E+PT2 = -225.630354464596 +/- 8.001466760269446E-005
E+rPT2 = -225.539260259872 +/- 6.730416165180704E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.076639595977
Vee = 239.529575910573
Vecp = 0.000000000000000E+000
T = 224.985812235958
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5223 -225.59075119
-0.5550 -225.59964356
-0.5812 -225.60404741
-0.6014 -225.60915202
-0.6182 -225.60972829
-0.6315 -225.61016505
-0.6424 -225.61197381
=========== ===================
* Number of unique alpha determinants 540
* Number of unique beta determinants 540
.. >>>>> [ RES MEM : 1.087902 GB ] [ VIRT MEM : 12.638290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.708502 s ] [ CPU TIME: 3000.648637 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) 0.6563801318407059E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.0569018782 0.034558 0.228E-01
1 -225.1088463346 0.040845 0.140E-02
2 -225.1094568334 0.039262 0.549E-04
3 -225.1095138955 0.039554 0.597E-06
4 -225.1095150318 0.039549 0.137E-07
5 -225.1095150575 0.039542 0.376E-09
6 -225.1095150582 0.039541 0.927E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.090679 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.744105 s ] [ CPU TIME: 3005.191361 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.090679 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.744395 s ] [ CPU TIME: 3005.231789 s ] <<<<< ..
* Energy of state 1 -225.1095150581637
* S^2 of state 1 0.3954098698249007E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.090973 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.949437 s ] [ CPU TIME: 3093.209529 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 78
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.090973 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.953700 s ] [ CPU TIME: 3093.753900 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1095150581637
.. >>>>> [ RES MEM : 1.091034 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.956252 s ] [ CPU TIME: 3094.080973 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 78
.. >>>>> [ RES MEM : 1.091034 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.959753 s ] [ CPU TIME: 3094.527432 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) 0.5690069943666458E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.610125 0.676E-03 1.749398 0.253E-02 0.155427 0.204E-03 1.6782
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.155513673394876
-------
.. >>>>> [ RES MEM : 1.141956 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.943523 s ] [ CPU TIME: 3343.713770 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 78
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.141956 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.948312 s ] [ CPU TIME: 3344.333023 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3873755261677098
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.10951506
# PT2 -0.50100115 0.00014400
# rPT2 -0.43357440 0.00012462
#
# E+PT2 -225.61051621 0.00014400
# E+rPT2 -225.54308946 0.00012462
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.954098698249007E-002
E = -225.109515058164
Variance = 1.75123593656979 +/- 7.931012447649879E-004
PT norm = 0.394352219969504 +/- 4.273738297156372E-005
PT2 = -0.501001150582820 +/- 1.439981884412247E-004
rPT2 = -0.433574402551974 +/- 1.246183336092951E-004
E+PT2 = -225.610516208747 +/- 1.439981884412247E-004
E+rPT2 = -225.543089460716 +/- 1.246183336092951E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.069133881672
Vee = 239.443139288794
Vecp = 0.000000000000000E+000
T = 225.012129963502
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4824 -225.57712202
-0.5223 -225.58261939
-0.5550 -225.58931948
-0.5812 -225.59396175
-0.6014 -225.59858649
-0.6182 -225.60035284
-0.6315 -225.60164420
=========== ===================
* Number of unique alpha determinants 963
* Number of unique beta determinants 963
.. >>>>> [ RES MEM : 1.144005 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.530849 s ] [ CPU TIME: 3452.187313 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) 0.1236991584300995E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.1095150582 0.039541 0.235E-01
1 -225.1678637644 0.040891 0.160E-02
2 -225.1686421592 0.038926 0.545E-04
3 -225.1687097411 0.039056 0.749E-06
4 -225.1687112838 0.039048 0.192E-07
5 -225.1687113232 0.039040 0.449E-09
6 -225.1687113241 0.039039 0.111E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.149147 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.575541 s ] [ CPU TIME: 3457.902929 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.149147 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.575833 s ] [ CPU TIME: 3457.938713 s ] <<<<< ..
* Energy of state 1 -225.1687113241112
* S^2 of state 1 0.3903904699851534E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.149189 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.963271 s ] [ CPU TIME: 3579.507549 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 93
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.149189 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.966562 s ] [ CPU TIME: 3579.928675 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1687113241112
.. >>>>> [ RES MEM : 1.149685 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.969136 s ] [ CPU TIME: 3580.258347 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 93
.. >>>>> [ RES MEM : 1.149685 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.970974 s ] [ CPU TIME: 3580.493127 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) 0.1060084119439125
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.596713 0.710E-03 1.590018 0.535E-02 0.124484 0.638E-04 3.4025
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.124500473854656
-------
.. >>>>> [ RES MEM : 1.253906 GB ] [ VIRT MEM : 12.807804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.794852 s ] [ CPU TIME: 4067.024065 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 93
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.253906 GB ] [ VIRT MEM : 12.807804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.796747 s ] [ CPU TIME: 4067.269590 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4668266101826304
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.16871132
# PT2 -0.42813326 0.00010129
# rPT2 -0.38073196 0.00009008
#
# E+PT2 -225.59684459 0.00010129
# E+rPT2 -225.54944328 0.00009008
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.903904699851534E-002
E = -225.168711324111
Variance = 1.59112187440824 +/- 6.832391085958350E-004
PT norm = 0.352846246762887 +/- 3.267161640768524E-005
PT2 = -0.428133264766616 +/- 1.012927947195858E-004
rPT2 = -0.380731955851495 +/- 9.007803649238667E-005
E+PT2 = -225.596844588878 +/- 1.012927947195858E-004
E+rPT2 = -225.549443279963 +/- 9.007803649238667E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.057782626133
Vee = 239.347671546706
Vecp = 0.000000000000000E+000
T = 225.037050184103
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4336 -225.59522280
-0.4824 -225.58735967
-0.5223 -225.58707051
-0.5550 -225.58980852
-0.5812 -225.59247287
-0.6014 -225.59552454
-0.6182 -225.59697598
=========== ===================
* Number of unique alpha determinants 1734
* Number of unique beta determinants 1734
.. >>>>> [ RES MEM : 1.255051 GB ] [ VIRT MEM : 12.807804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.589516 s ] [ CPU TIME: 4174.910624 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) 0.2358847483992577E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.1687113241 0.039039 0.230E-01
1 -225.2311191301 0.034702 0.128E-02
2 -225.2319253536 0.033309 0.568E-04
3 -225.2320003002 0.033363 0.919E-06
4 -225.2320021924 0.033330 0.241E-07
5 -225.2320022443 0.033322 0.623E-09
6 -225.2320022457 0.033322 0.189E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.262577 GB ] [ VIRT MEM : 12.817593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.650085 s ] [ CPU TIME: 4182.659732 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.260216 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.650737 s ] [ CPU TIME: 4182.746980 s ] <<<<< ..
* Energy of state 1 -225.2320022456651
* S^2 of state 1 0.3332160415725297E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.260334 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.960665 s ] [ CPU TIME: 4329.150624 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.260334 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.965019 s ] [ CPU TIME: 4329.567029 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.2320022456651
.. >>>>> [ RES MEM : 1.261841 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.968867 s ] [ CPU TIME: 4330.059471 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.258133 GB ] [ VIRT MEM : 12.808788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.970492 s ] [ CPU TIME: 4330.269526 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10598
* Number of fragmented tasks 358
* Number of threads for PT2 128
* Memory (Gb) 0.2042894691228866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.588912 0.111E-02 1.421304 0.804E-02 0.096436 0.127E-03 3.1372
23 -225.588486 0.316E-03 1.418952 0.151E-02 0.096380 0.733E-04 4.2093
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.635690796396075E-002
-------
.. >>>>> [ RES MEM : 1.519108 GB ] [ VIRT MEM : 13.062233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.652341 s ] [ CPU TIME: 4926.508898 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.519108 GB ] [ VIRT MEM : 13.062233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.653498 s ] [ CPU TIME: 4926.659922 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5495755482248297
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.23200225
# PT2 -0.35640934 0.00029015
# rPT2 -0.32508515 0.00026465
#
# E+PT2 -225.58841159 0.00029015
# E+rPT2 -225.55708739 0.00026465
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.332160415725297E-002
E = -225.232002245665
Variance = 1.41880303217083 +/- 1.370979754120338E-003
PT norm = 0.310414091116948 +/- 1.071063956474522E-004
PT2 = -0.356409344572308 +/- 2.901502987798180E-004
rPT2 = -0.325085145159704 +/- 2.646494920332602E-004
E+PT2 = -225.588411590237 +/- 2.901502987798180E-004
E+rPT2 = -225.557087390825 +/- 2.646494920332602E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.069291968699
Vee = 239.261703083672
Vecp = 0.000000000000000E+000
T = 225.071237068149
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3807 -225.60174380
-0.4336 -225.59890507
-0.4824 -225.59361344
-0.5223 -225.59197901
-0.5550 -225.59277053
-0.5812 -225.59404905
-0.6014 -225.59586825
=========== ===================
* Number of unique alpha determinants 3087
* Number of unique beta determinants 3087
.. >>>>> [ RES MEM : 1.521122 GB ] [ VIRT MEM : 13.058323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.759745 s ] [ CPU TIME: 5068.331941 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) 0.4503354430198669E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.2320022457 0.033322 0.212E-01
1 -225.2945275453 0.028703 0.894E-03
2 -225.2953375193 0.027990 0.225E-04
3 -225.2953747691 0.027885 0.650E-06
4 -225.2953760269 0.027866 0.188E-07
5 -225.2953760662 0.027864 0.531E-09
6 -225.2953760674 0.027864 0.158E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.535736 GB ] [ VIRT MEM : 13.084709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.896850 s ] [ CPU TIME: 5085.869776 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.528481 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.898050 s ] [ CPU TIME: 5086.031536 s ] <<<<< ..
* Energy of state 1 -225.2953760673774
* S^2 of state 1 0.2786381756846970E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.528702 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.214986 s ] [ CPU TIME: 5201.897369 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.528702 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.220828 s ] [ CPU TIME: 5202.642343 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.2953760673774
.. >>>>> [ RES MEM : 1.530651 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.225293 s ] [ CPU TIME: 5203.217734 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.526958 GB ] [ VIRT MEM : 13.065159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.226883 s ] [ CPU TIME: 5203.420392 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21420
* Number of fragmented tasks 470
* Number of threads for PT2 128
* Memory (Gb) 0.4007848486304283
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.584269 0.294E-02 1.241220 0.102E-01 0.072091 0.785E-03 4.4337
23 -225.584519 0.519E-03 1.242742 0.254E-02 0.072104 0.123E-03 5.4416
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.209017068787697E-002
-------
.. >>>>> [ RES MEM : 1.872944 GB ] [ VIRT MEM : 13.397675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.122582 s ] [ CPU TIME: 5954.645767 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.872944 GB ] [ VIRT MEM : 13.397675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.123819 s ] [ CPU TIME: 5954.804266 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6304309712587235
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.29537607
# PT2 -0.28911155 0.00041958
# rPT2 -0.26967093 0.00039136
#
# E+PT2 -225.58448762 0.00041958
# E+rPT2 -225.56504700 0.00039136
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.786381756846970E-002
E = -225.295376067377
Variance = 1.24279503686227 +/- 2.143329637185015E-003
PT norm = 0.268496127882465 +/- 1.780904241980648E-004
PT2 = -0.289111553206237 +/- 4.195772790491351E-004
rPT2 = -0.269670929844209 +/- 3.913637961813650E-004
E+PT2 = -225.584487620584 +/- 4.195772790491351E-004
E+rPT2 = -225.565046997222 +/- 3.913637961813650E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.055927280196
Vee = 239.161543099546
Vecp = 0.000000000000000E+000
T = 225.094658542060
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3251 -225.60378208
-0.3807 -225.60287616
-0.4336 -225.60100141
-0.4824 -225.59737265
-0.5223 -225.59564522
-0.5550 -225.59562722
-0.5812 -225.59615716
=========== ===================
* Number of unique alpha determinants 5466
* Number of unique beta determinants 5466
.. >>>>> [ RES MEM : 1.876488 GB ] [ VIRT MEM : 13.397675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.535478 s ] [ CPU TIME: 6065.236126 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) 0.8620728179812431E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.2953760674 0.027864 0.180E-01
1 -225.3540837393 0.021431 0.699E-03
2 -225.3549063266 0.020859 0.159E-04
3 -225.3549380278 0.020800 0.482E-06
4 -225.3549391250 0.020793 0.150E-07
5 -225.3549391603 0.020794 0.494E-09
6 -225.3549391615 0.020794 0.206E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.903069 GB ] [ VIRT MEM : 13.451397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.886086 s ] [ CPU TIME: 6110.112004 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.888447 GB ] [ VIRT MEM : 13.419163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.888453 s ] [ CPU TIME: 6110.417002 s ] <<<<< ..
* Energy of state 1 -225.3549391614576
* S^2 of state 1 0.2079382363695229E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.868443 GB ] [ VIRT MEM : 13.398556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.132658 s ] [ CPU TIME: 6281.333248 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.869305 GB ] [ VIRT MEM : 13.398556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.143077 s ] [ CPU TIME: 6282.419914 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.3549391614576
.. >>>>> [ RES MEM : 1.877220 GB ] [ VIRT MEM : 13.407196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.151968 s ] [ CPU TIME: 6283.559720 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.873558 GB ] [ VIRT MEM : 13.403461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.153697 s ] [ CPU TIME: 6283.783423 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 53230
* Number of fragmented tasks 10509
* Number of threads for PT2 128
* Memory (Gb) 0.7937756076455116
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.584851 0.178E-02 1.064125 0.114E-01 0.052919 0.272E-03 5.0841
15 -225.584714 0.700E-03 1.064994 0.427E-02 0.052862 0.134E-03 6.1752
20 -225.584616 0.612E-03 1.064979 0.359E-02 0.052827 0.121E-03 7.4385
25 -225.584540 0.497E-03 1.065731 0.294E-02 0.052769 0.986E-04 8.4836
29 -225.584704 0.427E-03 1.066598 0.249E-02 0.052806 0.876E-04 9.7152
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.280626511966043E-002
-------
.. >>>>> [ RES MEM : 2.589802 GB ] [ VIRT MEM : 14.123314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.459884 s ] [ CPU TIME: 7595.580752 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.589802 GB ] [ VIRT MEM : 14.123314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.461543 s ] [ CPU TIME: 7595.797439 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7042294464066203
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.35493916
# PT2 -0.22974374 0.00041328
# rPT2 -0.21822034 0.00039255
#
# E+PT2 -225.58468290 0.00041328
# E+rPT2 -225.57315950 0.00039255
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.079382363695229E-002
E = -225.354939161458
Variance = 1.06633367895614 +/- 2.420177146947748E-003
PT norm = 0.229796138173948 +/- 1.840304448739882E-004
PT2 = -0.229743740176088 +/- 4.132798249164103E-004
rPT2 = -0.218220339095319 +/- 3.925506891521371E-004
E+PT2 = -225.584682901634 +/- 4.132798249164103E-004
E+rPT2 = -225.573159500553 +/- 3.925506891521371E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.076082433721
Vee = 239.089979995962
Vecp = 0.000000000000000E+000
T = 225.126813705089
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2697 -225.60756753
-0.3251 -225.60583080
-0.3807 -225.60464108
-0.4336 -225.60305801
-0.4824 -225.60031916
-0.5223 -225.59870975
-0.5550 -225.59832728
=========== ===================
* Number of unique alpha determinants 10249
* Number of unique beta determinants 10249
.. >>>>> [ RES MEM : 2.596260 GB ] [ VIRT MEM : 14.123314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.189977 s ] [ CPU TIME: 7713.557493 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) 0.1686859801411629
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.3549391615 0.020794 0.139E-01
1 -225.4048349568 0.012728 0.575E-03
2 -225.4056063511 0.012289 0.522E-04
3 -225.4056720630 0.012302 0.146E-05
4 -225.4056754413 0.012300 0.553E-07
5 -225.4056755755 0.012299 0.229E-08
6 -225.4056755812 0.012300 0.973E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.665009 GB ] [ VIRT MEM : 14.230747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.168367 s ] [ CPU TIME: 7838.584983 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.635773 GB ] [ VIRT MEM : 14.166286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.172296 s ] [ CPU TIME: 7839.090813 s ] <<<<< ..
* Energy of state 1 -225.4056755811868
* S^2 of state 1 0.1229955777415435E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.594414 GB ] [ VIRT MEM : 14.122082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.650215 s ] [ CPU TIME: 7995.047145 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.594414 GB ] [ VIRT MEM : 14.122082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.665633 s ] [ CPU TIME: 7996.808964 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.4056755811868
.. >>>>> [ RES MEM : 2.609791 GB ] [ VIRT MEM : 14.135605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.686419 s ] [ CPU TIME: 7999.469552 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.609791 GB ] [ VIRT MEM : 14.135605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.687914 s ] [ CPU TIME: 7999.662716 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 116962
* Number of fragmented tasks 15460
* Number of threads for PT2 128
* Memory (Gb) 1.579757125675678
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.588443 0.901E-03 0.919502 0.361E-02 0.038575 0.343E-03 6.3838
5 -225.587786 0.877E-03 0.911784 0.598E-02 0.038623 0.210E-03 8.7816
6 -225.587610 0.730E-03 0.910660 0.496E-02 0.038596 0.171E-03 10.7809
7 -225.586961 0.913E-03 0.906078 0.634E-02 0.038517 0.166E-03 11.9875
8 -225.586947 0.889E-03 0.906699 0.578E-02 0.038475 0.159E-03 13.4461
9 -225.586965 0.804E-03 0.907736 0.514E-02 0.038436 0.154E-03 15.0487
11 -225.586752 0.839E-03 0.906944 0.554E-02 0.038382 0.142E-03 16.6943
12 -225.586893 0.821E-03 0.907338 0.511E-02 0.038428 0.149E-03 17.8315
13 -225.587231 0.829E-03 0.910346 0.561E-02 0.038451 0.139E-03 18.8330
14 -225.587332 0.773E-03 0.910403 0.518E-02 0.038491 0.135E-03 20.1286
15 -225.587537 0.759E-03 0.911122 0.473E-02 0.038544 0.146E-03 21.3025
18 -225.587441 0.644E-03 0.910875 0.391E-02 0.038516 0.133E-03 23.4805
19 -225.587451 0.609E-03 0.910781 0.370E-02 0.038518 0.125E-03 24.8475
20 -225.587643 0.688E-03 0.912434 0.411E-02 0.038538 0.137E-03 26.3696
22 -225.587417 0.644E-03 0.911055 0.393E-02 0.038501 0.127E-03 27.4108
24 -225.587337 0.563E-03 0.910433 0.354E-02 0.038487 0.111E-03 29.0868
26 -225.587282 0.520E-03 0.910708 0.327E-02 0.038455 0.105E-03 30.3689
27 -225.587381 0.510E-03 0.911082 0.317E-02 0.038479 0.104E-03 31.7835
28 -225.587417 0.488E-03 0.911203 0.292E-02 0.038488 0.101E-03 33.1465
29 -225.587419 0.471E-03 0.911098 0.282E-02 0.038493 0.974E-04 34.3135
30 -225.587535 0.469E-03 0.912187 0.293E-02 0.038500 0.943E-04 35.4258
32 -225.587342 0.461E-03 0.911554 0.303E-02 0.038447 0.888E-04 37.3450
34 -225.587307 0.436E-03 0.911014 0.289E-02 0.038449 0.808E-04 39.3904
36 -225.587252 0.413E-03 0.910219 0.278E-02 0.038457 0.764E-04 41.0190
39 -225.587303 0.382E-03 0.909827 0.263E-02 0.038490 0.674E-04 42.7165
40 -225.587329 0.373E-03 0.909901 0.257E-02 0.038497 0.661E-04 43.7449
42 -225.587264 0.358E-03 0.909598 0.245E-02 0.038484 0.635E-04 45.7209
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.848414556266093E-002
-------
.. >>>>> [ RES MEM : 3.917236 GB ] [ VIRT MEM : 15.432266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.467130 s ] [ CPU TIME: 13971.822946 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.917236 GB ] [ VIRT MEM : 15.432266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.469306 s ] [ CPU TIME: 13972.103854 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7653459110091247
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.40567558
# PT2 -0.18158835 0.00035780
# rPT2 -0.17485904 0.00034454
#
# E+PT2 -225.58726393 0.00035780
# E+rPT2 -225.58053463 0.00034454
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.229955777415435E-002
E = -225.405675581187
Variance = 0.909597694208189 +/- 2.452781015821639E-003
PT norm = 0.196173763696018 +/- 1.619126261211176E-004
PT2 = -0.181588345257172 +/- 3.577975919460181E-004
rPT2 = -0.174859044341776 +/- 3.445383287504691E-004
E+PT2 = -225.587263926444 +/- 3.577975919460181E-004
E+rPT2 = -225.580534625529 +/- 3.445383287504691E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.092280195669
Vee = 239.021189988576
Vecp = 0.000000000000000E+000
T = 225.161065054694
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2182 -225.61027560
-0.2697 -225.60896210
-0.3251 -225.60746732
-0.3807 -225.60627370
-0.4336 -225.60487645
-0.4824 -225.60267877
-0.5223 -225.60122764
=========== ===================
* Number of unique alpha determinants 19995
* Number of unique beta determinants 19996
.. >>>>> [ RES MEM : 3.912437 GB ] [ VIRT MEM : 15.424366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172.122950 s ] [ CPU TIME: 14103.238913 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) 0.3345934338867664
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4056755812 0.012300 0.921E-02
1 -225.4414934832 0.006326 0.278E-03
2 -225.4421056073 0.006131 0.438E-04
3 -225.4421561415 0.006153 0.102E-05
4 -225.4421588579 0.006158 0.467E-07
5 -225.4421589814 0.006158 0.232E-08
6 -225.4421589875 0.006158 0.135E-09
7 -225.4421589879 0.006158 0.813E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.128010 GB ] [ VIRT MEM : 14.715050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.975058 s ] [ CPU TIME: 14340.457445 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.984055 GB ] [ VIRT MEM : 14.500195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.989985 s ] [ CPU TIME: 14342.383857 s ] <<<<< ..
* Energy of state 1 -225.4421589878582
* S^2 of state 1 0.6157978208868605E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.960880 GB ] [ VIRT MEM : 14.480644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.475134 s ] [ CPU TIME: 14501.047012 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.966305 GB ] [ VIRT MEM : 14.480644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.523067 s ] [ CPU TIME: 14505.636272 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.4421589878582
.. >>>>> [ RES MEM : 2.968269 GB ] [ VIRT MEM : 14.483509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.563969 s ] [ CPU TIME: 14510.869265 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.968327 GB ] [ VIRT MEM : 14.483509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.566475 s ] [ CPU TIME: 14511.192323 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 234930
* Number of fragmented tasks 20360
* Number of threads for PT2 128
* Memory (Gb) 3.151720161736011
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.590278 0.279E-02 0.787660 0.162E-01 0.029432 0.594E-03 5.6745
22 -225.590573 0.598E-03 0.790483 0.404E-02 0.029458 0.103E-03 6.7103
27 -225.590431 0.538E-03 0.789409 0.353E-02 0.029436 0.955E-04 7.7253
32 -225.590478 0.492E-03 0.790139 0.333E-02 0.029432 0.839E-04 8.8886
39 -225.590001 0.435E-03 0.787456 0.291E-02 0.029343 0.750E-04 10.2821
43 -225.589846 0.424E-03 0.786854 0.275E-02 0.029304 0.740E-04 11.3518
52 -225.590101 0.378E-03 0.788849 0.253E-02 0.029335 0.633E-04 12.3771
62 -225.590111 0.343E-03 0.788503 0.228E-02 0.029350 0.564E-04 13.4680
74 -225.590276 0.290E-03 0.789757 0.199E-02 0.029371 0.476E-04 15.1149
82 -225.590279 0.257E-03 0.789953 0.181E-02 0.029367 0.422E-04 16.2310
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.936640242143287E-002
-------
.. >>>>> [ RES MEM : 4.493492 GB ] [ VIRT MEM : 16.402401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.930069 s ] [ CPU TIME: 16672.301588 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.493492 GB ] [ VIRT MEM : 16.402401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.933810 s ] [ CPU TIME: 16672.779136 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8083315979884897
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.44215899
# PT2 -0.14810788 0.00024629
# rPT2 -0.14388256 0.00023927
#
# E+PT2 -225.59026686 0.00024629
# E+rPT2 -225.58604155 0.00023927
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.157978208868605E-003
E = -225.442158987858
Variance = 0.789801024605847 +/- 1.723807983738663E-003
PT norm = 0.171366281460014 +/- 1.181146447093270E-004
PT2 = -0.148107876758338 +/- 2.462914040695631E-004
rPT2 = -0.143882563497250 +/- 2.392650503165820E-004
E+PT2 = -225.590266864617 +/- 2.462914040695631E-004
E+rPT2 = -225.586041551355 +/- 2.392650503165820E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.095650378809
Vee = 238.966566964992
Vecp = 0.000000000000000E+000
T = 225.182574854746
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1749 -225.61162065
-0.2182 -225.61089192
-0.2697 -225.60982700
-0.3251 -225.60856192
-0.3807 -225.60746772
-0.4336 -225.60623579
-0.4824 -225.60440399
=========== ===================
* Number of unique alpha determinants 38495
* Number of unique beta determinants 38497
.. >>>>> [ RES MEM : 3.108124 GB ] [ VIRT MEM : 14.640934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.292726 s ] [ CPU TIME: 16840.098160 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) 0.6611961498856544
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4421589879 0.006158 0.531E-02
1 -225.4635872953 0.003438 0.184E-03
2 -225.4640726631 0.003376 0.172E-04
3 -225.4641093498 0.003411 0.116E-05
4 -225.4641124459 0.003415 0.940E-07
5 -225.4641126890 0.003417 0.882E-08
6 -225.4641127122 0.003418 0.808E-09
7 -225.4641127143 0.003419 0.810E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.397274 GB ] [ VIRT MEM : 15.070633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.198910 s ] [ CPU TIME: 17340.561003 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.109173 GB ] [ VIRT MEM : 14.640934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.226684 s ] [ CPU TIME: 17344.144826 s ] <<<<< ..
* Energy of state 1 -225.4641127143292
* S^2 of state 1 0.3418659616220826E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.095749 GB ] [ VIRT MEM : 14.626526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.781592 s ] [ CPU TIME: 17496.823955 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.096424 GB ] [ VIRT MEM : 14.626526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.853984 s ] [ CPU TIME: 17506.088188 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.4641127143292
.. >>>>> [ RES MEM : 3.096313 GB ] [ VIRT MEM : 14.626518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.925769 s ] [ CPU TIME: 17515.276586 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.097321 GB ] [ VIRT MEM : 14.626518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.930963 s ] [ CPU TIME: 17515.940650 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
* Number of tasks 443967
* Number of fragmented tasks 23584
* Number of threads for PT2 128
* Memory (Gb) 6.295646199323237
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.591001 0.154E-02 0.701634 0.115E-01 0.024092 0.290E-03 6.8289
9 -225.593804 0.103E-02 0.718940 0.637E-02 0.024590 0.191E-03 8.0980
13 -225.593186 0.782E-03 0.717305 0.487E-02 0.024421 0.143E-03 9.6173
15 -225.593064 0.752E-03 0.717317 0.483E-02 0.024379 0.133E-03 11.0059
19 -225.592935 0.604E-03 0.717243 0.376E-02 0.024344 0.113E-03 12.4510
22 -225.592744 0.536E-03 0.716108 0.341E-02 0.024311 0.102E-03 13.4879
24 -225.592780 0.492E-03 0.716190 0.323E-02 0.024319 0.938E-04 14.8989
28 -225.593060 0.447E-03 0.717664 0.292E-02 0.024372 0.868E-04 16.0861
30 -225.592991 0.420E-03 0.716983 0.276E-02 0.024369 0.811E-04 17.3755
34 -225.592847 0.408E-03 0.716647 0.265E-02 0.024327 0.775E-04 19.0936
37 -225.592853 0.387E-03 0.716784 0.251E-02 0.024326 0.712E-04 20.5552
42 -225.592807 0.359E-03 0.716145 0.235E-02 0.024329 0.643E-04 21.5770
45 -225.592738 0.351E-03 0.715805 0.234E-02 0.024317 0.614E-04 23.3570
50 -225.592864 0.347E-03 0.716521 0.230E-02 0.024341 0.606E-04 24.4552
54 -225.592798 0.339E-03 0.715984 0.221E-02 0.024334 0.601E-04 25.4596
60 -225.592869 0.332E-03 0.716119 0.219E-02 0.024354 0.585E-04 26.6389
67 -225.592749 0.304E-03 0.716008 0.204E-02 0.024317 0.531E-04 27.8604
71 -225.592911 0.306E-03 0.717140 0.202E-02 0.024341 0.539E-04 29.4216
80 -225.592929 0.290E-03 0.717562 0.198E-02 0.024333 0.477E-04 30.7971
85 -225.592793 0.293E-03 0.716884 0.195E-02 0.024306 0.494E-04 31.8563
91 -225.592578 0.299E-03 0.715502 0.199E-02 0.024271 0.499E-04 33.8228
104 -225.592694 0.284E-03 0.716315 0.185E-02 0.024286 0.480E-04 34.9289
112 -225.592777 0.271E-03 0.716775 0.175E-02 0.024301 0.465E-04 36.4056
120 -225.592802 0.265E-03 0.716903 0.167E-02 0.024307 0.465E-04 37.6942
125 -225.592848 0.259E-03 0.717195 0.163E-02 0.024314 0.455E-04 38.6986
134 -225.592795 0.242E-03 0.717009 0.152E-02 0.024301 0.426E-04 39.7462
138 -225.592776 0.238E-03 0.716792 0.151E-02 0.024302 0.417E-04 41.2659
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.430509743027433E-002
-------
.. >>>>> [ RES MEM : 3.105350 GB ] [ VIRT MEM : 14.592999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.390935 s ] [ CPU TIME: 22943.198406 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.105350 GB ] [ VIRT MEM : 14.592999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.419490 s ] [ CPU TIME: 22946.854481 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8334788288327706
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.46411271
# PT2 -0.12867268 0.00022239
# rPT2 -0.12561949 0.00021712
#
# E+PT2 -225.59278540 0.00022239
# E+rPT2 -225.58973220 0.00021712
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.418659616220826E-003
E = -225.464112714329
Variance = 0.716783979849596 +/- 1.417586666185446E-003
PT norm = 0.155900921839078 +/- 1.252687447045389E-004
PT2 = -0.128672684455121 +/- 2.223932988931598E-004
rPT2 = -0.125619490499392 +/- 2.171162668731114E-004
E+PT2 = -225.592785398784 +/- 2.223932988931598E-004
E+rPT2 = -225.589732204829 +/- 2.171162668731114E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.085624531446
Vee = 238.916682674971
Vecp = 0.000000000000000E+000
T = 225.200479570933
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1439 -225.61511775
-0.1749 -225.61296245
-0.2182 -225.61182278
-0.2697 -225.61071227
-0.3251 -225.60951643
-0.3807 -225.60847302
-0.4336 -225.60734255
=========== ===================
* Number of unique alpha determinants 66307
* Number of unique beta determinants 66309
.. >>>>> [ RES MEM : 3.137943 GB ] [ VIRT MEM : 14.599579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.883027 s ] [ CPU TIME: 23328.792196 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) 1.266163878142834
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4641127143 0.003419 0.314E-02
1 -225.4769639218 0.003114 0.237E-03
2 -225.4773369540 0.003159 0.192E-04
3 -225.4773855128 0.003231 0.210E-05
4 -225.4773910815 0.003248 0.246E-06
5 -225.4773916882 0.003254 0.268E-07
6 -225.4773917595 0.003258 0.298E-08
7 -225.4773917675 0.003259 0.400E-09
8 -225.4773917684 0.003259 0.502E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.813732 GB ] [ VIRT MEM : 15.543922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 267.677349 s ] [ CPU TIME: 24705.351741 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.208324 GB ] [ VIRT MEM : 14.684536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 267.726922 s ] [ CPU TIME: 24711.696663 s ] <<<<< ..
* Energy of state 1 -225.4773917684472
* S^2 of state 1 0.3259178311552511E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.207832 GB ] [ VIRT MEM : 14.682526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.249833 s ] [ CPU TIME: 24876.181665 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.089813 GB ] [ VIRT MEM : 14.551308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.408962 s ] [ CPU TIME: 24896.551375 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.4773917684472
.. >>>>> [ RES MEM : 3.175510 GB ] [ VIRT MEM : 14.642120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.595881 s ] [ CPU TIME: 24920.478530 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.175510 GB ] [ VIRT MEM : 14.642120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.604387 s ] [ CPU TIME: 24921.567969 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
* Number of tasks 879316
* Number of fragmented tasks 25490
* Number of threads for PT2 128
* Memory (Gb) 12.58356455758214
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.594637 0.158E-02 0.672869 0.107E-01 0.021414 0.238E-03 11.7428
5 -225.593899 0.842E-03 0.670892 0.483E-02 0.021188 0.181E-03 14.6541
6 -225.593760 0.693E-03 0.669536 0.415E-02 0.021189 0.146E-03 17.1594
7 -225.593254 0.785E-03 0.666382 0.479E-02 0.021094 0.157E-03 19.0370
8 -225.594306 0.128E-02 0.672541 0.760E-02 0.021276 0.229E-03 22.6700
9 -225.593909 0.119E-02 0.670064 0.714E-02 0.021211 0.211E-03 24.2662
11 -225.594414 0.106E-02 0.674513 0.695E-02 0.021266 0.178E-03 25.8693
12 -225.594363 0.964E-03 0.673450 0.642E-02 0.021282 0.163E-03 27.6447
14 -225.594551 0.928E-03 0.673691 0.588E-02 0.021346 0.162E-03 31.6402
16 -225.594470 0.808E-03 0.672928 0.513E-02 0.021335 0.140E-03 33.0421
18 -225.593763 0.843E-03 0.668330 0.541E-02 0.021226 0.141E-03 35.6400
20 -225.593869 0.795E-03 0.669272 0.503E-02 0.021236 0.135E-03 39.3711
21 -225.593517 0.836E-03 0.667381 0.515E-02 0.021170 0.145E-03 40.4275
23 -225.593329 0.766E-03 0.665904 0.471E-02 0.021145 0.135E-03 42.1842
24 -225.593567 0.772E-03 0.667483 0.478E-02 0.021182 0.135E-03 43.6881
27 -225.593771 0.698E-03 0.668718 0.430E-02 0.021213 0.122E-03 46.2166
28 -225.593551 0.695E-03 0.667482 0.427E-02 0.021172 0.123E-03 48.6338
29 -225.593520 0.671E-03 0.667543 0.412E-02 0.021160 0.120E-03 50.3293
30 -225.593406 0.658E-03 0.666584 0.410E-02 0.021147 0.116E-03 52.5764
32 -225.593810 0.685E-03 0.668401 0.416E-02 0.021235 0.123E-03 54.9319
33 -225.593645 0.684E-03 0.667282 0.418E-02 0.021211 0.121E-03 56.8886
35 -225.593487 0.665E-03 0.666504 0.400E-02 0.021180 0.120E-03 58.9560
36 -225.593477 0.646E-03 0.666466 0.389E-02 0.021177 0.117E-03 60.1982
37 -225.593477 0.627E-03 0.666137 0.381E-02 0.021188 0.113E-03 61.2173
41 -225.593564 0.582E-03 0.666895 0.353E-02 0.021197 0.106E-03 63.6805
42 -225.593469 0.571E-03 0.666460 0.349E-02 0.021175 0.104E-03 66.6493
43 -225.593425 0.560E-03 0.666136 0.342E-02 0.021167 0.102E-03 67.9129
45 -225.593473 0.543E-03 0.666522 0.330E-02 0.021171 0.982E-04 69.3769
47 -225.593546 0.530E-03 0.666931 0.322E-02 0.021183 0.949E-04 71.2424
48 -225.593504 0.520E-03 0.666563 0.317E-02 0.021179 0.929E-04 74.5115
52 -225.593691 0.483E-03 0.667375 0.291E-02 0.021220 0.875E-04 76.3797
53 -225.593680 0.474E-03 0.667520 0.286E-02 0.021213 0.862E-04 79.8986
60 -225.593770 0.442E-03 0.668390 0.269E-02 0.021216 0.786E-04 81.0331
62 -225.593911 0.439E-03 0.669098 0.265E-02 0.021243 0.786E-04 82.3394
63 -225.593887 0.433E-03 0.668910 0.261E-02 0.021241 0.773E-04 84.4244
67 -225.594077 0.408E-03 0.669912 0.249E-02 0.021278 0.726E-04 85.6106
69 -225.594133 0.398E-03 0.670158 0.242E-02 0.021290 0.709E-04 87.5778
73 -225.594119 0.385E-03 0.670058 0.236E-02 0.021288 0.680E-04 88.7577
74 -225.594209 0.391E-03 0.670646 0.244E-02 0.021303 0.677E-04 90.4032
76 -225.594167 0.391E-03 0.670297 0.245E-02 0.021298 0.673E-04 92.3482
78 -225.594107 0.384E-03 0.669887 0.242E-02 0.021289 0.659E-04 94.1370
80 -225.594104 0.374E-03 0.669903 0.236E-02 0.021287 0.643E-04 95.8948
83 -225.594123 0.363E-03 0.670137 0.229E-02 0.021288 0.624E-04 96.9060
84 -225.594104 0.359E-03 0.669935 0.227E-02 0.021287 0.616E-04 100.5061
91 -225.594079 0.338E-03 0.670020 0.212E-02 0.021277 0.580E-04 107.7444
101 -225.594053 0.311E-03 0.669931 0.197E-02 0.021270 0.530E-04 108.7973
105 -225.594122 0.297E-03 0.670059 0.189E-02 0.021290 0.508E-04 110.0215
106 -225.594187 0.302E-03 0.670458 0.191E-02 0.021301 0.515E-04 111.7845
111 -225.594184 0.292E-03 0.670579 0.186E-02 0.021297 0.497E-04 113.2660
113 -225.594171 0.287E-03 0.670467 0.183E-02 0.021297 0.488E-04 114.5650
114 -225.594207 0.286E-03 0.670588 0.181E-02 0.021305 0.491E-04 115.7499
119 -225.594361 0.283E-03 0.671655 0.180E-02 0.021327 0.483E-04 117.0703
120 -225.594361 0.280E-03 0.671702 0.178E-02 0.021326 0.479E-04 119.6289
125 -225.594289 0.274E-03 0.671287 0.174E-02 0.021313 0.471E-04 121.7930
126 -225.594266 0.273E-03 0.671171 0.173E-02 0.021308 0.469E-04 123.3801
127 -225.594239 0.272E-03 0.671015 0.172E-02 0.021303 0.468E-04 125.4944
131 -225.594241 0.272E-03 0.670993 0.171E-02 0.021304 0.469E-04 126.6918
137 -225.594287 0.268E-03 0.671336 0.167E-02 0.021311 0.464E-04 128.2686
140 -225.594252 0.263E-03 0.671083 0.164E-02 0.021307 0.455E-04 132.8459
145 -225.594339 0.255E-03 0.671513 0.160E-02 0.021324 0.441E-04 134.2259
149 -225.594308 0.250E-03 0.671383 0.156E-02 0.021318 0.434E-04 136.4944
152 -225.594334 0.247E-03 0.671591 0.154E-02 0.021321 0.430E-04 138.0991
153 -225.594389 0.252E-03 0.671934 0.157E-02 0.021330 0.437E-04 139.3401
154 -225.594349 0.252E-03 0.671676 0.156E-02 0.021325 0.440E-04 141.4162
159 -225.594313 0.251E-03 0.671336 0.155E-02 0.021322 0.439E-04 144.2592
164 -225.594268 0.246E-03 0.671089 0.152E-02 0.021314 0.430E-04 145.2930
169 -225.594188 0.239E-03 0.670653 0.149E-02 0.021300 0.414E-04 146.6420
170 -225.594215 0.239E-03 0.670785 0.149E-02 0.021305 0.415E-04 148.5450
175 -225.594155 0.235E-03 0.670434 0.147E-02 0.021295 0.407E-04 153.0374
184 -225.594177 0.228E-03 0.670450 0.143E-02 0.021301 0.393E-04 156.1530
185 -225.594199 0.227E-03 0.670547 0.142E-02 0.021306 0.393E-04 157.4588
186 -225.594201 0.226E-03 0.670575 0.141E-02 0.021306 0.391E-04 158.4775
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.130312922151994E-002
-------
.. >>>>> [ RES MEM : 2.554535 GB ] [ VIRT MEM : 14.082840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.248813 s ] [ CPU TIME: 45351.776015 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.554329 GB ] [ VIRT MEM : 14.081882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.264453 s ] [ CPU TIME: 45353.781682 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8487952919822006
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47739177
# PT2 -0.11680885 0.00020488
# rPT2 -0.11437236 0.00020061
#
# E+PT2 -225.59420062 0.00020488
# E+rPT2 -225.59176413 0.00020061
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.259178311552511E-003
E = -225.477391768447
Variance = 0.670660404539878 +/- 1.312085898267380E-003
PT norm = 0.145955915335830 +/- 1.190530456582475E-004
PT2 = -0.116808852155956 +/- 2.048818735907628E-004
rPT2 = -0.114372362929107 +/- 2.006082892812954E-004
E+PT2 = -225.594200620603 +/- 2.048818735907628E-004
E+rPT2 = -225.591764131376 +/- 2.006082892812954E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.079885382598
Vee = 238.879665807746
Vecp = 0.000000000000000E+000
T = 225.218478235193
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1256 -225.61242685
-0.1439 -225.61409335
-0.1749 -225.61307172
-0.2182 -225.61213224
-0.2697 -225.61113642
-0.3251 -225.61005319
-0.3807 -225.60908988
=========== ===================
* Number of unique alpha determinants 103925
* Number of unique beta determinants 103941
.. >>>>> [ RES MEM : 2.794926 GB ] [ VIRT MEM : 14.437538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.706572 s ] [ CPU TIME: 45914.625348 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) 2.381660513579845
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4773917684 0.003259 0.230E-02
1 -225.4872425928 0.003647 0.244E-03
2 -225.4874973699 0.003730 0.280E-04
3 -225.4875514660 0.003812 0.186E-05
4 -225.4875573638 0.003837 0.281E-06
5 -225.4875580737 0.003845 0.382E-07
6 -225.4875581752 0.003850 0.528E-08
7 -225.4875581901 0.003852 0.903E-09
8 -225.4875581924 0.003853 0.140E-09
9 -225.4875581927 0.003853 0.180E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.364185 GB ] [ VIRT MEM : 16.489971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.435373 s ] [ CPU TIME: 49115.092581 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.094788 GB ] [ VIRT MEM : 14.771210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.530108 s ] [ CPU TIME: 49127.219472 s ] <<<<< ..
* Energy of state 1 -225.4875581927147
* S^2 of state 1 0.3853462284416313E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.903881 GB ] [ VIRT MEM : 14.550373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.039572 s ] [ CPU TIME: 49287.338478 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.769783 GB ] [ VIRT MEM : 14.393311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.451719 s ] [ CPU TIME: 49340.096256 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.4875581927147
.. >>>>> [ RES MEM : 2.970303 GB ] [ VIRT MEM : 14.609550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.822377 s ] [ CPU TIME: 49387.542770 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.979870 GB ] [ VIRT MEM : 14.620296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.842788 s ] [ CPU TIME: 49390.153754 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* Number of tasks 1668794
* Number of fragmented tasks 26612
* Number of threads for PT2 128
* Memory (Gb) 25.15940141223371
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.593427 0.199E-02 0.625633 0.160E-01 0.018679 0.338E-03 41.6074
4 -225.594171 0.156E-02 0.625901 0.110E-01 0.018927 0.355E-03 52.2493
5 -225.593298 0.157E-02 0.620219 0.103E-01 0.018794 0.316E-03 63.1139
6 -225.593560 0.129E-02 0.621040 0.832E-02 0.018862 0.264E-03 74.4881
7 -225.594194 0.127E-02 0.623962 0.761E-02 0.019004 0.267E-03 83.5309
8 -225.595494 0.177E-02 0.631768 0.106E-01 0.019233 0.333E-03 94.7927
9 -225.595802 0.159E-02 0.633168 0.958E-02 0.019299 0.299E-03 106.9315
10 -225.595687 0.142E-02 0.633207 0.854E-02 0.019269 0.268E-03 108.7563
11 -225.595552 0.129E-02 0.631417 0.792E-02 0.019277 0.242E-03 112.1228
12 -225.595317 0.120E-02 0.630005 0.735E-02 0.019237 0.224E-03 121.9787
13 -225.594826 0.118E-02 0.627441 0.706E-02 0.019138 0.226E-03 127.2008
14 -225.595042 0.111E-02 0.628872 0.668E-02 0.019171 0.212E-03 137.2517
15 -225.594965 0.104E-02 0.628511 0.622E-02 0.019155 0.198E-03 142.0333
16 -225.595565 0.114E-02 0.632082 0.686E-02 0.019260 0.213E-03 143.7574
17 -225.595666 0.110E-02 0.632216 0.664E-02 0.019291 0.202E-03 146.6112
18 -225.595495 0.105E-02 0.631547 0.629E-02 0.019248 0.196E-03 152.6687
19 -225.595438 0.997E-03 0.631252 0.596E-02 0.019233 0.185E-03 163.4963
20 -225.595324 0.952E-03 0.630770 0.567E-02 0.019211 0.177E-03 172.1520
21 -225.595572 0.925E-03 0.632619 0.563E-02 0.019242 0.167E-03 176.8166
22 -225.595390 0.900E-03 0.631930 0.541E-02 0.019198 0.165E-03 178.8364
23 -225.595224 0.876E-03 0.631109 0.523E-02 0.019164 0.162E-03 183.4167
24 -225.595404 0.849E-03 0.632053 0.514E-02 0.019200 0.153E-03 188.9602
25 -225.595423 0.814E-03 0.632464 0.494E-02 0.019194 0.147E-03 193.0235
26 -225.595474 0.784E-03 0.632980 0.478E-02 0.019193 0.141E-03 194.9969
27 -225.595385 0.759E-03 0.632555 0.461E-02 0.019175 0.137E-03 202.4522
28 -225.595495 0.740E-03 0.632889 0.446E-02 0.019201 0.135E-03 212.9400
29 -225.595610 0.723E-03 0.633674 0.437E-02 0.019220 0.131E-03 219.5845
30 -225.595594 0.706E-03 0.633717 0.430E-02 0.019211 0.127E-03 229.9877
31 -225.595557 0.684E-03 0.633961 0.417E-02 0.019192 0.124E-03 231.7874
32 -225.595527 0.662E-03 0.633905 0.403E-02 0.019182 0.120E-03 238.6722
33 -225.595461 0.652E-03 0.633344 0.399E-02 0.019175 0.117E-03 240.7673
34 -225.595441 0.633E-03 0.633601 0.388E-02 0.019160 0.115E-03 249.6046
35 -225.595510 0.625E-03 0.634019 0.387E-02 0.019172 0.112E-03 255.3140
36 -225.595448 0.610E-03 0.633752 0.377E-02 0.019159 0.109E-03 258.5495
37 -225.595356 0.601E-03 0.633293 0.369E-02 0.019141 0.108E-03 260.4416
38 -225.595145 0.622E-03 0.631983 0.383E-02 0.019105 0.111E-03 263.0481
39 -225.595130 0.606E-03 0.632005 0.373E-02 0.019100 0.108E-03 266.2921
40 -225.595142 0.576E-03 0.632221 0.356E-02 0.019099 0.103E-03 268.1975
41 -225.595071 0.566E-03 0.631863 0.349E-02 0.019084 0.102E-03 275.7016
42 -225.595053 0.553E-03 0.632009 0.340E-02 0.019073 0.998E-04 281.1581
43 -225.595099 0.542E-03 0.632266 0.333E-02 0.019082 0.978E-04 290.5851
45 -225.595033 0.529E-03 0.631685 0.327E-02 0.019075 0.942E-04 295.3698
46 -225.595035 0.517E-03 0.631931 0.321E-02 0.019068 0.924E-04 296.5818
47 -225.595064 0.522E-03 0.632446 0.324E-02 0.019064 0.936E-04 305.8025
48 -225.595011 0.514E-03 0.632235 0.317E-02 0.019052 0.924E-04 308.0930
49 -225.594872 0.522E-03 0.631338 0.324E-02 0.019032 0.928E-04 310.6729
50 -225.594862 0.512E-03 0.631245 0.317E-02 0.019031 0.909E-04 314.9534
51 -225.594857 0.503E-03 0.631333 0.313E-02 0.019026 0.883E-04 319.1265
52 -225.594921 0.497E-03 0.631487 0.307E-02 0.019043 0.883E-04 323.1584
54 -225.594958 0.480E-03 0.631524 0.296E-02 0.019055 0.860E-04 327.3651
55 -225.594930 0.472E-03 0.631372 0.291E-02 0.019051 0.845E-04 331.9703
56 -225.594973 0.466E-03 0.631727 0.288E-02 0.019055 0.831E-04 332.9991
58 -225.594956 0.465E-03 0.631696 0.284E-02 0.019050 0.838E-04 339.1932
60 -225.594941 0.450E-03 0.631605 0.275E-02 0.019047 0.812E-04 343.8344
61 -225.594894 0.446E-03 0.631270 0.272E-02 0.019040 0.801E-04 348.8700
62 -225.594898 0.438E-03 0.631304 0.268E-02 0.019041 0.788E-04 350.1857
63 -225.594859 0.433E-03 0.631256 0.263E-02 0.019030 0.783E-04 356.8269
65 -225.594959 0.429E-03 0.632276 0.271E-02 0.019036 0.760E-04 361.0355
68 -225.594883 0.426E-03 0.631806 0.270E-02 0.019023 0.750E-04 364.8472
69 -225.594885 0.420E-03 0.631651 0.267E-02 0.019028 0.740E-04 368.5912
71 -225.594840 0.415E-03 0.631342 0.262E-02 0.019021 0.731E-04 372.0832
72 -225.594846 0.409E-03 0.631362 0.259E-02 0.019022 0.721E-04 374.3516
73 -225.594877 0.405E-03 0.631629 0.257E-02 0.019026 0.712E-04 376.2283
74 -225.594876 0.407E-03 0.631562 0.256E-02 0.019029 0.717E-04 380.1018
75 -225.594829 0.404E-03 0.631213 0.255E-02 0.019022 0.711E-04 383.2785
76 -225.594819 0.399E-03 0.631184 0.252E-02 0.019020 0.702E-04 385.0387
77 -225.594787 0.395E-03 0.630996 0.249E-02 0.019015 0.694E-04 389.3495
78 -225.594849 0.395E-03 0.631380 0.249E-02 0.019025 0.692E-04 393.3725
80 -225.594925 0.389E-03 0.631918 0.246E-02 0.019036 0.679E-04 397.9873
81 -225.594950 0.385E-03 0.632063 0.244E-02 0.019041 0.673E-04 400.2693
82 -225.594946 0.380E-03 0.632048 0.241E-02 0.019040 0.664E-04 402.3725
83 -225.594904 0.378E-03 0.631743 0.240E-02 0.019034 0.660E-04 405.3152
84 -225.594941 0.377E-03 0.631910 0.239E-02 0.019041 0.651E-04 407.2490
85 -225.594904 0.374E-03 0.631650 0.238E-02 0.019036 0.646E-04 410.1342
86 -225.594921 0.370E-03 0.631833 0.236E-02 0.019036 0.639E-04 412.8091
87 -225.594917 0.366E-03 0.631698 0.233E-02 0.019038 0.631E-04 414.3177
89 -225.594861 0.360E-03 0.631360 0.229E-02 0.019029 0.622E-04 419.6192
90 -225.594781 0.365E-03 0.630825 0.233E-02 0.019017 0.626E-04 421.2804
91 -225.594731 0.364E-03 0.630444 0.234E-02 0.019010 0.623E-04 426.3518
93 -225.594791 0.359E-03 0.630915 0.232E-02 0.019017 0.607E-04 429.4891
94 -225.594788 0.355E-03 0.630781 0.230E-02 0.019019 0.601E-04 430.6145
95 -225.594841 0.355E-03 0.631088 0.230E-02 0.019029 0.602E-04 432.7710
96 -225.594880 0.354E-03 0.631273 0.228E-02 0.019036 0.601E-04 435.0880
97 -225.594867 0.350E-03 0.631160 0.226E-02 0.019035 0.594E-04 437.0954
98 -225.594923 0.351E-03 0.631479 0.226E-02 0.019046 0.597E-04 441.1225
101 -225.594831 0.346E-03 0.630841 0.224E-02 0.019031 0.586E-04 443.3541
102 -225.594780 0.347E-03 0.630547 0.224E-02 0.019023 0.587E-04 446.6371
104 -225.594926 0.343E-03 0.631503 0.222E-02 0.019045 0.578E-04 453.3528
105 -225.595028 0.355E-03 0.632107 0.228E-02 0.019064 0.601E-04 456.0770
107 -225.595006 0.349E-03 0.631979 0.224E-02 0.019060 0.591E-04 459.8430
110 -225.594967 0.343E-03 0.631815 0.219E-02 0.019051 0.584E-04 462.4324
111 -225.594980 0.340E-03 0.632023 0.218E-02 0.019050 0.578E-04 467.5494
113 -225.594989 0.337E-03 0.632058 0.216E-02 0.019053 0.573E-04 470.3310
114 -225.595003 0.334E-03 0.632126 0.214E-02 0.019056 0.569E-04 471.6731
115 -225.595002 0.331E-03 0.632153 0.212E-02 0.019055 0.564E-04 475.0234
117 -225.595009 0.327E-03 0.632313 0.209E-02 0.019053 0.556E-04 478.0408
119 -225.594993 0.323E-03 0.632237 0.207E-02 0.019050 0.548E-04 480.1529
120 -225.594988 0.320E-03 0.632282 0.206E-02 0.019048 0.544E-04 483.8113
122 -225.595087 0.326E-03 0.632983 0.211E-02 0.019062 0.548E-04 485.8251
123 -225.595037 0.327E-03 0.632640 0.212E-02 0.019054 0.548E-04 490.0243
124 -225.595073 0.326E-03 0.632840 0.211E-02 0.019061 0.548E-04 494.1274
125 -225.595147 0.324E-03 0.633298 0.210E-02 0.019073 0.541E-04 496.0264
126 -225.595137 0.321E-03 0.633281 0.208E-02 0.019070 0.537E-04 499.1867
128 -225.595162 0.318E-03 0.633346 0.206E-02 0.019077 0.532E-04 502.5911
129 -225.595157 0.316E-03 0.633304 0.205E-02 0.019076 0.528E-04 504.1061
131 -225.595165 0.312E-03 0.633372 0.202E-02 0.019076 0.521E-04 509.3855
134 -225.595175 0.306E-03 0.633449 0.199E-02 0.019078 0.511E-04 514.2804
136 -225.595272 0.296E-03 0.634246 0.194E-02 0.019088 0.492E-04 516.0433
137 -225.595230 0.297E-03 0.633975 0.194E-02 0.019082 0.493E-04 518.9632
138 -225.595264 0.297E-03 0.634157 0.193E-02 0.019089 0.494E-04 521.5228
139 -225.595302 0.297E-03 0.634392 0.194E-02 0.019095 0.494E-04 522.7410
140 -225.595297 0.295E-03 0.634377 0.192E-02 0.019094 0.491E-04 525.5823
142 -225.595224 0.295E-03 0.633858 0.193E-02 0.019083 0.489E-04 527.9650
143 -225.595213 0.293E-03 0.633818 0.192E-02 0.019081 0.487E-04 532.4649
144 -225.595181 0.293E-03 0.633600 0.192E-02 0.019076 0.486E-04 533.9964
145 -225.595205 0.290E-03 0.633697 0.190E-02 0.019081 0.480E-04 535.1866
146 -225.595202 0.288E-03 0.633718 0.188E-02 0.019080 0.477E-04 536.9121
147 -225.595192 0.286E-03 0.633632 0.187E-02 0.019078 0.474E-04 540.0051
148 -225.595154 0.287E-03 0.633351 0.188E-02 0.019073 0.474E-04 541.3189
149 -225.595109 0.288E-03 0.633064 0.189E-02 0.019066 0.476E-04 544.0109
151 -225.595077 0.288E-03 0.632848 0.188E-02 0.019062 0.475E-04 549.9233
154 -225.595151 0.284E-03 0.633256 0.184E-02 0.019076 0.473E-04 553.5312
155 -225.595150 0.282E-03 0.633279 0.183E-02 0.019075 0.470E-04 555.6083
158 -225.595136 0.278E-03 0.633164 0.180E-02 0.019073 0.462E-04 560.5569
159 -225.595120 0.277E-03 0.633087 0.179E-02 0.019070 0.461E-04 563.3293
161 -225.595068 0.277E-03 0.632800 0.180E-02 0.019060 0.461E-04 564.4032
163 -225.595080 0.274E-03 0.632891 0.178E-02 0.019062 0.456E-04 567.5247
165 -225.595051 0.272E-03 0.632719 0.177E-02 0.019057 0.452E-04 569.3077
167 -225.595101 0.262E-03 0.633175 0.171E-02 0.019061 0.436E-04 571.8664
168 -225.595092 0.261E-03 0.633107 0.170E-02 0.019060 0.434E-04 575.4929
170 -225.595101 0.258E-03 0.633137 0.168E-02 0.019062 0.429E-04 578.8667
171 -225.595117 0.257E-03 0.633229 0.167E-02 0.019065 0.427E-04 581.2400
174 -225.595115 0.253E-03 0.633216 0.165E-02 0.019065 0.421E-04 585.0769
175 -225.595141 0.253E-03 0.633365 0.164E-02 0.019070 0.421E-04 588.2642
176 -225.595156 0.252E-03 0.633493 0.164E-02 0.019071 0.419E-04 589.9130
177 -225.595137 0.251E-03 0.633370 0.163E-02 0.019068 0.417E-04 591.8156
180 -225.595110 0.247E-03 0.633253 0.160E-02 0.019062 0.412E-04 593.5423
181 -225.595113 0.245E-03 0.633269 0.159E-02 0.019063 0.409E-04 597.8481
183 -225.595188 0.248E-03 0.633725 0.161E-02 0.019075 0.415E-04 599.1379
186 -225.595150 0.247E-03 0.633472 0.160E-02 0.019069 0.411E-04 600.2264
187 -225.595122 0.241E-03 0.633307 0.156E-02 0.019065 0.405E-04 602.3425
188 -225.595128 0.240E-03 0.633357 0.155E-02 0.019065 0.403E-04 603.3619
190 -225.595127 0.239E-03 0.633334 0.154E-02 0.019066 0.402E-04 606.1353
191 -225.595121 0.238E-03 0.633307 0.154E-02 0.019065 0.400E-04 607.8947
192 -225.595121 0.237E-03 0.633282 0.153E-02 0.019066 0.398E-04 613.0711
194 -225.595126 0.235E-03 0.633263 0.152E-02 0.019067 0.395E-04 614.3168
197 -225.595145 0.232E-03 0.633403 0.150E-02 0.019070 0.391E-04 618.6211
200 -225.595162 0.229E-03 0.633496 0.148E-02 0.019073 0.387E-04 620.2942
201 -225.595147 0.228E-03 0.633389 0.147E-02 0.019071 0.385E-04 621.3364
203 -225.595180 0.231E-03 0.633596 0.149E-02 0.019076 0.387E-04 625.0748
205 -225.595182 0.229E-03 0.633599 0.148E-02 0.019077 0.385E-04 626.7584
207 -225.595172 0.228E-03 0.633578 0.147E-02 0.019074 0.383E-04 628.6490
208 -225.595178 0.227E-03 0.633649 0.146E-02 0.019075 0.381E-04 630.9831
212 -225.595225 0.229E-03 0.633990 0.148E-02 0.019081 0.385E-04 634.1809
214 -225.595212 0.228E-03 0.633865 0.147E-02 0.019080 0.382E-04 636.2987
216 -225.595195 0.226E-03 0.633736 0.145E-02 0.019078 0.379E-04 639.2474
217 -225.595196 0.225E-03 0.633747 0.145E-02 0.019078 0.377E-04 642.3334
220 -225.595251 0.224E-03 0.634111 0.145E-02 0.019086 0.376E-04 645.9259
223 -225.595314 0.224E-03 0.634498 0.145E-02 0.019097 0.374E-04 648.4978
227 -225.595265 0.223E-03 0.634207 0.144E-02 0.019088 0.372E-04 652.5617
229 -225.595281 0.222E-03 0.634293 0.144E-02 0.019091 0.370E-04 655.8081
230 -225.595272 0.221E-03 0.634220 0.143E-02 0.019090 0.368E-04 657.6602
231 -225.595266 0.220E-03 0.634174 0.143E-02 0.019090 0.367E-04 659.8890
234 -225.595243 0.218E-03 0.634037 0.141E-02 0.019086 0.363E-04 662.5132
236 -225.595220 0.217E-03 0.633895 0.141E-02 0.019082 0.361E-04 664.2864
237 -225.595223 0.217E-03 0.633914 0.140E-02 0.019083 0.360E-04 665.9319
241 -225.595244 0.213E-03 0.633924 0.138E-02 0.019089 0.354E-04 670.6985
242 -225.595261 0.213E-03 0.634008 0.137E-02 0.019093 0.355E-04 673.4140
245 -225.595280 0.214E-03 0.634108 0.138E-02 0.019096 0.358E-04 675.3444
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.909968982804897E-002
-------
.. >>>>> [ RES MEM : 3.901733 GB ] [ VIRT MEM : 15.532356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1160.982974 s ] [ CPU TIME: 135755.769209 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.814243 GB ] [ VIRT MEM : 15.420033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1161.023218 s ] [ CPU TIME: 135760.919638 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8605085181371452
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48755819
# PT2 -0.10774347 0.00021216
# rPT2 -0.10572417 0.00020818
#
# E+PT2 -225.59530166 0.00021216
# E+rPT2 -225.59328237 0.00020818
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.853462284416313E-003
E = -225.487558192715
Variance = 0.634243777286886 +/- 1.362028391269256E-003
PT norm = 0.138201627443561 +/- 1.285898840178226E-004
PT2 = -0.107743471346740 +/- 2.121556594144370E-004
rPT2 = -0.105724172445700 +/- 2.081794956195441E-004
E+PT2 = -225.595301664061 +/- 2.121556594144370E-004
E+rPT2 = -225.593282365160 +/- 2.081794956195441E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.081692883435
Vee = 238.852447973486
Vecp = 0.000000000000000E+000
T = 225.237337146022
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1144 -225.61184278
-0.1256 -225.61216884
-0.1439 -225.61347047
-0.1749 -225.61297421
-0.2182 -225.61223518
-0.2697 -225.61136027
-0.3251 -225.61038171
=========== ===================
* Number of unique alpha determinants 160571
* Number of unique beta determinants 160557
.. >>>>> [ RES MEM : 3.117962 GB ] [ VIRT MEM : 14.971153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1169.445973 s ] [ CPU TIME: 136743.563628 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) 4.514845147728920
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4875581927 0.003853 0.203E-02
1 -225.4967003859 0.004341 0.195E-03
2 -225.4968986733 0.004405 0.148E-04
3 -225.4969343690 0.004481 0.161E-05
4 -225.4969390528 0.004511 0.257E-06
5 -225.4969397207 0.004517 0.355E-07
6 -225.4969398181 0.004520 0.539E-08
7 -225.4969398330 0.004522 0.879E-09
8 -225.4969398354 0.004522 0.147E-09
9 -225.4969398358 0.004523 0.241E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.801102 GB ] [ VIRT MEM : 18.534679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1226.127012 s ] [ CPU TIME: 143036.241294 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.183868 GB ] [ VIRT MEM : 15.011227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1226.349085 s ] [ CPU TIME: 143054.702932 s ] <<<<< ..
* Energy of state 1 -225.4969398358287
* S^2 of state 1 0.4522597811711222E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.169193 GB ] [ VIRT MEM : 15.011227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1241.500936 s ] [ CPU TIME: 143285.106366 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.053833 GB ] [ VIRT MEM : 14.778442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1242.333013 s ] [ CPU TIME: 143377.624625 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.4969398358287
.. >>>>> [ RES MEM : 3.405975 GB ] [ VIRT MEM : 15.157360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1243.201115 s ] [ CPU TIME: 143486.683117 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.405975 GB ] [ VIRT MEM : 15.157360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1243.238115 s ] [ CPU TIME: 143491.419205 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
* Number of tasks 3216412
* Number of fragmented tasks 27447
* Number of threads for PT2 128
* Memory (Gb) 32.34714172001928
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.595534 0.342E-03 0.597976 0.262E-02 0.016929 0.964E-04 118.0605
4 -225.596409 0.105E-02 0.599058 0.273E-02 0.017188 0.295E-03 147.1790
5 -225.597143 0.112E-02 0.604169 0.584E-02 0.017285 0.246E-03 179.9505
6 -225.597466 0.963E-03 0.606337 0.523E-02 0.017341 0.207E-03 210.4320
7 -225.596976 0.956E-03 0.602482 0.595E-02 0.017281 0.184E-03 238.3376
8 -225.597593 0.105E-02 0.605668 0.608E-02 0.017397 0.201E-03 269.8843
9 -225.597266 0.965E-03 0.603273 0.571E-02 0.017361 0.181E-03 293.2582
10 -225.597467 0.885E-03 0.603818 0.512E-02 0.017423 0.174E-03 299.8510
11 -225.597300 0.816E-03 0.603318 0.465E-02 0.017382 0.162E-03 314.5233
12 -225.597259 0.744E-03 0.603134 0.424E-02 0.017370 0.148E-03 335.4139
13 -225.597452 0.724E-03 0.604034 0.405E-02 0.017405 0.144E-03 349.8186
14 -225.597109 0.755E-03 0.601590 0.450E-02 0.017355 0.143E-03 372.9200
15 -225.598259 0.135E-02 0.608063 0.771E-02 0.017561 0.246E-03 396.4621
17 -225.597911 0.121E-02 0.605781 0.696E-02 0.017507 0.219E-03 403.6442
18 -225.598217 0.118E-02 0.607239 0.672E-02 0.017571 0.216E-03 422.5167
19 -225.598181 0.112E-02 0.606935 0.636E-02 0.017568 0.204E-03 450.5220
20 -225.597959 0.110E-02 0.605636 0.625E-02 0.017531 0.200E-03 475.4522
21 -225.597806 0.105E-02 0.604095 0.615E-02 0.017522 0.190E-03 479.0037
22 -225.597817 0.100E-02 0.604090 0.586E-02 0.017526 0.181E-03 491.2057
23 -225.597964 0.980E-03 0.604957 0.572E-02 0.017549 0.176E-03 500.7768
24 -225.597785 0.955E-03 0.604225 0.552E-02 0.017510 0.173E-03 512.5549
25 -225.597607 0.933E-03 0.603022 0.543E-02 0.017484 0.168E-03 520.5839
26 -225.597548 0.898E-03 0.602570 0.523E-02 0.017475 0.162E-03 523.4386
27 -225.597654 0.870E-03 0.603289 0.509E-02 0.017490 0.156E-03 544.7520
28 -225.597698 0.840E-03 0.603552 0.491E-02 0.017498 0.151E-03 567.7971
29 -225.597437 0.859E-03 0.602441 0.492E-02 0.017442 0.157E-03 586.9592
30 -225.597130 0.886E-03 0.600627 0.509E-02 0.017389 0.161E-03 605.7209
31 -225.597175 0.857E-03 0.601295 0.497E-02 0.017386 0.155E-03 611.0473
32 -225.597217 0.831E-03 0.601543 0.482E-02 0.017394 0.151E-03 631.6466
33 -225.597213 0.805E-03 0.601362 0.468E-02 0.017398 0.145E-03 640.4394
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280 -225.596392 0.200E-03 0.598620 0.125E-02 0.017197 0.348E-04 1681.8908
281 -225.596400 0.200E-03 0.598695 0.125E-02 0.017198 0.347E-04 1684.6966
282 -225.596396 0.199E-03 0.598693 0.125E-02 0.017197 0.346E-04 1685.9395
283 -225.596395 0.198E-03 0.598692 0.124E-02 0.017197 0.345E-04 1688.3229
284 -225.596390 0.198E-03 0.598641 0.124E-02 0.017196 0.343E-04 1693.7098
288 -225.596396 0.195E-03 0.598727 0.123E-02 0.017196 0.339E-04 1694.7677
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.719958609528754E-002
-------
.. >>>>> [ RES MEM : 7.099556 GB ] [ VIRT MEM : 18.849873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2950.200828 s ] [ CPU TIME: 359812.261630 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.099556 GB ] [ VIRT MEM : 18.849873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2950.249827 s ] [ CPU TIME: 359818.535004 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8712167102172601
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49693984
# PT2 -0.09947728 0.00019565
# rPT2 -0.09779524 0.00019234
#
# E+PT2 -225.59641712 0.00019565
# E+rPT2 -225.59473508 0.00019234
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.522597811711222E-003
E = -225.496939835829
Variance = 0.598868648198949 +/- 1.229452297615799E-003
PT norm = 0.131147192479624 +/- 1.294206545163963E-004
PT2 = -9.947728212470600E-002 +/- 1.956512557132143E-004
rPT2 = -9.779524439895645E-002 +/- 1.923430351208248E-004
E+PT2 = -225.596417117953 +/- 1.956512557132143E-004
E+rPT2 = -225.594735080228 +/- 1.923430351208248E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.086631538091
Vee = 238.828791990494
Vecp = 0.000000000000000E+000
T = 225.256550140556
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1057 -225.61265284
-0.1144 -225.61224551
-0.1256 -225.61226961
-0.1439 -225.61317987
-0.1749 -225.61290912
-0.2182 -225.61230562
-0.2697 -225.61152511
=========== ===================
* Number of unique alpha determinants 250950
* Number of unique beta determinants 250902
.. >>>>> [ RES MEM : 4.334957 GB ] [ VIRT MEM : 16.609112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2971.660275 s ] [ CPU TIME: 362131.326778 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) 8.661113556474447
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4969398358 0.004523 0.196E-02
1 -225.5061643735 0.004973 0.168E-03
2 -225.5063395124 0.005004 0.123E-04
3 -225.5063693303 0.005055 0.139E-05
4 -225.5063731927 0.005078 0.231E-06
5 -225.5063738063 0.005079 0.340E-07
6 -225.5063738999 0.005077 0.586E-08
7 -225.5063739158 0.005076 0.991E-09
8 -225.5063739186 0.005076 0.181E-09
9 -225.5063739192 0.005075 0.346E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.781105 GB ] [ VIRT MEM : 23.881584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3112.792945 s ] [ CPU TIME: 377355.488645 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.546684 GB ] [ VIRT MEM : 16.834694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3113.246839 s ] [ CPU TIME: 377370.447857 s ] <<<<< ..
* Energy of state 1 -225.5063739191727
* S^2 of state 1 0.5075188513432212E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.101879 GB ] [ VIRT MEM : 16.362740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3139.898939 s ] [ CPU TIME: 377699.023630 s ] <<<<< ..
* Number of generators 5242867
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.059097 GB ] [ VIRT MEM : 16.111248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3141.406015 s ] [ CPU TIME: 377831.544954 s ] <<<<< ..
* Number of selectors 5242867
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.5063739191727
.. >>>>> [ RES MEM : 4.809612 GB ] [ VIRT MEM : 16.918697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3143.271639 s ] [ CPU TIME: 378059.209408 s ] <<<<< ..
* Number of generators 5242867
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.848568 GB ] [ VIRT MEM : 16.961670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3143.345855 s ] [ CPU TIME: 378061.921631 s ] <<<<< ..
* Number of selectors 5242867
* pt2_n_tasks_max 525
* Number of tasks 6192712
* Number of fragmented tasks 27985
* Number of threads for PT2 128
* Memory (Gb) 32.65035657245666
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.600687 0.228E-02 0.581743 0.194E-01 0.015861 0.280E-03 284.6035
4 -225.599194 0.221E-02 0.572794 0.160E-01 0.015608 0.333E-03 357.9114
5 -225.598198 0.196E-02 0.567164 0.134E-01 0.015437 0.306E-03 424.2619
6 -225.597934 0.160E-02 0.565603 0.109E-01 0.015395 0.250E-03 494.5391
7 -225.598604 0.151E-02 0.570082 0.103E-01 0.015497 0.235E-03 562.7527
8 -225.598588 0.131E-02 0.569302 0.898E-02 0.015508 0.204E-03 624.0882
9 -225.598800 0.117E-02 0.571297 0.814E-02 0.015530 0.180E-03 694.3662
10 -225.597753 0.150E-02 0.564148 0.103E-01 0.015378 0.223E-03 700.3585
11 -225.597424 0.139E-02 0.561588 0.968E-02 0.015336 0.206E-03 725.9105
12 -225.597410 0.127E-02 0.562508 0.887E-02 0.015306 0.190E-03 782.7460
13 -225.598909 0.195E-02 0.572105 0.128E-01 0.015547 0.309E-03 813.7213
14 -225.598348 0.189E-02 0.568451 0.124E-01 0.015458 0.300E-03 869.1326
15 -225.598254 0.175E-02 0.567107 0.116E-01 0.015465 0.276E-03 918.2928
16 -225.598445 0.164E-02 0.569088 0.110E-01 0.015479 0.258E-03 924.4583
17 -225.598731 0.157E-02 0.571455 0.106E-01 0.015511 0.244E-03 944.9470
18 -225.598438 0.151E-02 0.569595 0.102E-01 0.015464 0.235E-03 995.5428
19 -225.598568 0.143E-02 0.569916 0.963E-02 0.015501 0.223E-03 1044.3052
20 -225.598509 0.135E-02 0.569435 0.914E-02 0.015494 0.212E-03 1103.5238
21 -225.598370 0.130E-02 0.568719 0.872E-02 0.015467 0.203E-03 1117.8147
22 -225.598572 0.124E-02 0.570101 0.834E-02 0.015496 0.196E-03 1150.4537
23 -225.598322 0.121E-02 0.568501 0.813E-02 0.015456 0.191E-03 1169.1626
24 -225.598249 0.116E-02 0.567624 0.783E-02 0.015453 0.183E-03 1203.3148
25 -225.598621 0.118E-02 0.569458 0.773E-02 0.015526 0.190E-03 1219.4662
26 -225.598649 0.113E-02 0.569646 0.743E-02 0.015530 0.183E-03 1232.2232
27 -225.598553 0.109E-02 0.568690 0.721E-02 0.015525 0.176E-03 1286.9187
28 -225.598522 0.105E-02 0.568513 0.692E-02 0.015519 0.170E-03 1346.7197
29 -225.598402 0.102E-02 0.567927 0.670E-02 0.015494 0.165E-03 1388.7958
30 -225.598418 0.985E-03 0.568182 0.647E-02 0.015493 0.160E-03 1442.8934
31 -225.598314 0.958E-03 0.567457 0.630E-02 0.015478 0.155E-03 1455.2071
32 -225.598338 0.923E-03 0.567425 0.608E-02 0.015484 0.150E-03 1500.3782
33 -225.598460 0.903E-03 0.568134 0.593E-02 0.015505 0.146E-03 1515.6953
34 -225.598317 0.890E-03 0.567214 0.585E-02 0.015481 0.145E-03 1572.1877
35 -225.598164 0.878E-03 0.566366 0.574E-02 0.015453 0.143E-03 1585.5661
36 -225.598296 0.863E-03 0.567380 0.567E-02 0.015472 0.140E-03 1616.0937
37 -225.598540 0.867E-03 0.569078 0.573E-02 0.015507 0.139E-03 1631.3007
38 -225.598670 0.853E-03 0.569597 0.560E-02 0.015536 0.139E-03 1648.7028
39 -225.598645 0.831E-03 0.569362 0.546E-02 0.015535 0.135E-03 1664.7792
40 -225.598623 0.811E-03 0.569152 0.533E-02 0.015532 0.132E-03 1688.0760
41 -225.598570 0.789E-03 0.568720 0.520E-02 0.015524 0.128E-03 1732.9737
42 -225.598492 0.774E-03 0.568344 0.509E-02 0.015507 0.126E-03 1774.9632
43 -225.598484 0.752E-03 0.568218 0.494E-02 0.015508 0.123E-03 1820.3840
44 -225.598724 0.773E-03 0.569839 0.509E-02 0.015544 0.125E-03 1824.6576
45 -225.598758 0.756E-03 0.569604 0.498E-02 0.015562 0.124E-03 1851.7537
46 -225.598626 0.751E-03 0.568762 0.494E-02 0.015541 0.123E-03 1857.2572
47 -225.598530 0.737E-03 0.568252 0.484E-02 0.015524 0.121E-03 1899.6759
48 -225.598729 0.748E-03 0.569419 0.488E-02 0.015557 0.123E-03 1916.9591
49 -225.598463 0.780E-03 0.567652 0.510E-02 0.015516 0.127E-03 1938.9502
50 -225.598513 0.766E-03 0.567818 0.500E-02 0.015528 0.125E-03 1968.5709
51 -225.598488 0.748E-03 0.567813 0.489E-02 0.015520 0.122E-03 1986.7973
52 -225.598477 0.733E-03 0.567821 0.479E-02 0.015517 0.120E-03 2008.1932
53 -225.598381 0.726E-03 0.567081 0.476E-02 0.015505 0.118E-03 2016.1880
54 -225.598251 0.724E-03 0.566232 0.474E-02 0.015484 0.118E-03 2036.3229
55 -225.598247 0.710E-03 0.566079 0.466E-02 0.015486 0.115E-03 2056.6408
56 -225.598224 0.698E-03 0.565795 0.458E-02 0.015486 0.113E-03 2062.4883
58 -225.598264 0.677E-03 0.565869 0.442E-02 0.015497 0.111E-03 2087.8225
59 -225.598160 0.673E-03 0.565086 0.441E-02 0.015483 0.110E-03 2094.5271
60 -225.598129 0.663E-03 0.564897 0.434E-02 0.015478 0.108E-03 2113.1921
61 -225.598144 0.652E-03 0.565242 0.428E-02 0.015473 0.106E-03 2126.8638
62 -225.598210 0.645E-03 0.565613 0.423E-02 0.015485 0.105E-03 2140.3574
63 -225.598147 0.638E-03 0.565070 0.420E-02 0.015479 0.104E-03 2167.8370
64 -225.598140 0.628E-03 0.565021 0.413E-02 0.015478 0.102E-03 2187.0209
66 -225.598075 0.613E-03 0.564640 0.404E-02 0.015466 0.995E-04 2190.5021
67 -225.598129 0.606E-03 0.565060 0.400E-02 0.015473 0.982E-04 2199.8894
68 -225.598071 0.600E-03 0.564646 0.396E-02 0.015464 0.971E-04 2213.0085
69 -225.597911 0.612E-03 0.563593 0.404E-02 0.015439 0.990E-04 2243.2171
70 -225.597862 0.605E-03 0.563234 0.400E-02 0.015431 0.978E-04 2245.2046
71 -225.597824 0.598E-03 0.562970 0.395E-02 0.015426 0.966E-04 2271.1398
72 -225.597748 0.599E-03 0.562485 0.393E-02 0.015414 0.975E-04 2275.7622
73 -225.597735 0.591E-03 0.562374 0.388E-02 0.015412 0.961E-04 2287.3115
74 -225.597632 0.592E-03 0.561795 0.387E-02 0.015394 0.965E-04 2316.5647
75 -225.597676 0.586E-03 0.562093 0.383E-02 0.015400 0.954E-04 2324.9638
76 -225.597737 0.581E-03 0.562504 0.380E-02 0.015410 0.946E-04 2339.1948
77 -225.597776 0.575E-03 0.562719 0.376E-02 0.015417 0.936E-04 2365.7232
78 -225.597815 0.569E-03 0.563041 0.372E-02 0.015421 0.926E-04 2377.2542
79 -225.597881 0.565E-03 0.563531 0.371E-02 0.015430 0.918E-04 2384.2402
80 -225.597841 0.560E-03 0.563249 0.367E-02 0.015424 0.909E-04 2410.4368
81 -225.597825 0.554E-03 0.563077 0.363E-02 0.015423 0.900E-04 2424.0918
82 -225.597755 0.552E-03 0.562662 0.361E-02 0.015411 0.897E-04 2439.2463
83 -225.597790 0.546E-03 0.562819 0.357E-02 0.015418 0.889E-04 2444.7985
84 -225.597788 0.539E-03 0.562836 0.353E-02 0.015417 0.879E-04 2456.5776
85 -225.597728 0.536E-03 0.562319 0.352E-02 0.015412 0.870E-04 2468.2678
86 -225.597840 0.542E-03 0.562944 0.354E-02 0.015432 0.883E-04 2486.6107
87 -225.597861 0.536E-03 0.563145 0.350E-02 0.015434 0.873E-04 2506.1508
88 -225.597847 0.530E-03 0.563140 0.346E-02 0.015430 0.864E-04 2510.6021
89 -225.597930 0.531E-03 0.563652 0.346E-02 0.015443 0.864E-04 2519.4000
90 -225.597848 0.531E-03 0.563130 0.346E-02 0.015430 0.865E-04 2524.4378
91 -225.597851 0.532E-03 0.563211 0.346E-02 0.015429 0.867E-04 2549.4636
92 -225.597849 0.526E-03 0.563264 0.342E-02 0.015428 0.858E-04 2563.3619
93 -225.597810 0.522E-03 0.563030 0.339E-02 0.015421 0.851E-04 2574.9076
94 -225.597821 0.516E-03 0.563028 0.335E-02 0.015425 0.843E-04 2583.2017
95 -225.597833 0.511E-03 0.563095 0.332E-02 0.015427 0.834E-04 2590.7913
96 -225.597811 0.506E-03 0.563015 0.329E-02 0.015422 0.827E-04 2601.7367
97 -225.597850 0.502E-03 0.563183 0.326E-02 0.015430 0.822E-04 2625.7803
98 -225.597890 0.499E-03 0.563484 0.324E-02 0.015435 0.815E-04 2629.3618
99 -225.598059 0.522E-03 0.564614 0.340E-02 0.015461 0.846E-04 2633.0949
100 -225.598058 0.515E-03 0.564790 0.337E-02 0.015456 0.834E-04 2648.5073
101 -225.597981 0.515E-03 0.564332 0.336E-02 0.015442 0.836E-04 2653.3331
103 -225.598082 0.511E-03 0.564984 0.333E-02 0.015458 0.830E-04 2673.6582
104 -225.598035 0.508E-03 0.564665 0.331E-02 0.015451 0.825E-04 2699.0351
105 -225.598067 0.504E-03 0.564822 0.329E-02 0.015457 0.819E-04 2713.1461
106 -225.598111 0.501E-03 0.565123 0.327E-02 0.015463 0.814E-04 2719.0168
107 -225.598060 0.499E-03 0.564772 0.326E-02 0.015455 0.810E-04 2726.6410
108 -225.598069 0.494E-03 0.564807 0.323E-02 0.015457 0.802E-04 2735.6086
109 -225.598122 0.493E-03 0.565202 0.322E-02 0.015464 0.798E-04 2742.2159
110 -225.598118 0.488E-03 0.565168 0.319E-02 0.015464 0.791E-04 2749.7202
111 -225.598070 0.486E-03 0.564838 0.318E-02 0.015457 0.786E-04 2762.0241
112 -225.598075 0.482E-03 0.564926 0.315E-02 0.015456 0.779E-04 2771.5297
113 -225.598047 0.478E-03 0.564756 0.313E-02 0.015451 0.774E-04 2789.6816
114 -225.598096 0.477E-03 0.565048 0.312E-02 0.015459 0.772E-04 2801.4507
115 -225.598097 0.469E-03 0.565094 0.307E-02 0.015459 0.758E-04 2812.8333
116 -225.598142 0.467E-03 0.565352 0.306E-02 0.015467 0.756E-04 2822.4360
117 -225.598151 0.463E-03 0.565429 0.303E-02 0.015468 0.750E-04 2831.4830
118 -225.598094 0.463E-03 0.565138 0.302E-02 0.015457 0.751E-04 2836.4124
119 -225.598112 0.460E-03 0.565325 0.300E-02 0.015459 0.745E-04 2842.6079
120 -225.598065 0.458E-03 0.565075 0.298E-02 0.015450 0.744E-04 2863.4222
121 -225.598066 0.454E-03 0.565132 0.296E-02 0.015449 0.738E-04 2864.7958
122 -225.598012 0.454E-03 0.564759 0.296E-02 0.015441 0.736E-04 2877.7745
123 -225.598011 0.450E-03 0.564771 0.293E-02 0.015440 0.730E-04 2891.8850
124 -225.598089 0.453E-03 0.565256 0.295E-02 0.015453 0.735E-04 2910.4516
125 -225.598060 0.451E-03 0.565079 0.293E-02 0.015448 0.731E-04 2923.8189
126 -225.598015 0.449E-03 0.564753 0.293E-02 0.015442 0.728E-04 2945.1316
127 -225.598068 0.449E-03 0.565057 0.292E-02 0.015451 0.728E-04 2949.6117
128 -225.598155 0.449E-03 0.565657 0.293E-02 0.015464 0.726E-04 2965.0467
129 -225.598115 0.447E-03 0.565488 0.291E-02 0.015456 0.725E-04 2971.4378
130 -225.598104 0.444E-03 0.565421 0.289E-02 0.015454 0.720E-04 2972.5724
131 -225.598160 0.444E-03 0.565676 0.288E-02 0.015465 0.724E-04 2987.3437
132 -225.598123 0.442E-03 0.565395 0.287E-02 0.015460 0.720E-04 2991.2808
133 -225.598099 0.439E-03 0.565267 0.285E-02 0.015456 0.716E-04 3000.5578
134 -225.598110 0.436E-03 0.565358 0.283E-02 0.015457 0.711E-04 3012.7708
135 -225.598070 0.435E-03 0.565124 0.282E-02 0.015450 0.709E-04 3020.1962
136 -225.598050 0.432E-03 0.564953 0.281E-02 0.015448 0.704E-04 3033.7923
137 -225.598053 0.426E-03 0.564987 0.277E-02 0.015449 0.692E-04 3049.5038
138 -225.598012 0.425E-03 0.564687 0.277E-02 0.015443 0.690E-04 3060.4396
139 -225.598039 0.422E-03 0.564881 0.276E-02 0.015447 0.686E-04 3066.1394
141 -225.598012 0.419E-03 0.564707 0.274E-02 0.015442 0.680E-04 3075.2282
142 -225.598019 0.417E-03 0.564756 0.272E-02 0.015443 0.676E-04 3089.2569
143 -225.597995 0.414E-03 0.564573 0.271E-02 0.015440 0.672E-04 3098.1399
144 -225.597979 0.412E-03 0.564494 0.269E-02 0.015437 0.668E-04 3105.9341
145 -225.597980 0.409E-03 0.564540 0.267E-02 0.015436 0.663E-04 3108.2943
146 -225.598031 0.414E-03 0.564776 0.269E-02 0.015446 0.675E-04 3117.4901
147 -225.598069 0.413E-03 0.565064 0.268E-02 0.015451 0.672E-04 3128.8666
148 -225.598048 0.411E-03 0.564934 0.267E-02 0.015448 0.669E-04 3134.9224
149 -225.598032 0.408E-03 0.564847 0.265E-02 0.015445 0.665E-04 3146.9183
150 -225.598033 0.406E-03 0.564857 0.264E-02 0.015445 0.660E-04 3151.9877
151 -225.597979 0.406E-03 0.564540 0.264E-02 0.015436 0.662E-04 3161.8601
152 -225.597979 0.404E-03 0.564536 0.262E-02 0.015436 0.658E-04 3176.5317
153 -225.597956 0.402E-03 0.564342 0.261E-02 0.015433 0.654E-04 3182.1498
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405 -225.597558 0.215E-03 0.561439 0.139E-02 0.015381 0.352E-04 4666.5023
406 -225.597562 0.214E-03 0.561459 0.139E-02 0.015382 0.351E-04 4674.1529
407 -225.597590 0.216E-03 0.561618 0.139E-02 0.015387 0.353E-04 4677.9495
409 -225.597575 0.215E-03 0.561533 0.139E-02 0.015384 0.352E-04 4680.1705
410 -225.597586 0.215E-03 0.561610 0.138E-02 0.015386 0.352E-04 4684.6201
411 -225.597585 0.214E-03 0.561612 0.138E-02 0.015386 0.351E-04 4693.5629
412 -225.597587 0.214E-03 0.561619 0.138E-02 0.015386 0.350E-04 4701.0712
414 -225.597564 0.212E-03 0.561478 0.136E-02 0.015382 0.347E-04 4704.1635
415 -225.597581 0.212E-03 0.561574 0.136E-02 0.015385 0.348E-04 4706.3031
416 -225.597594 0.212E-03 0.561647 0.136E-02 0.015387 0.348E-04 4709.5445
417 -225.597581 0.212E-03 0.561560 0.136E-02 0.015385 0.348E-04 4710.7494
418 -225.597570 0.211E-03 0.561497 0.136E-02 0.015383 0.347E-04 4720.3093
420 -225.597574 0.211E-03 0.561503 0.135E-02 0.015384 0.346E-04 4727.4498
421 -225.597571 0.210E-03 0.561481 0.135E-02 0.015384 0.345E-04 4735.7710
422 -225.597553 0.210E-03 0.561361 0.135E-02 0.015381 0.346E-04 4744.3763
423 -225.597561 0.210E-03 0.561399 0.135E-02 0.015382 0.345E-04 4748.6258
424 -225.597572 0.210E-03 0.561455 0.135E-02 0.015385 0.345E-04 4754.0281
425 -225.597589 0.210E-03 0.561552 0.135E-02 0.015387 0.345E-04 4757.5706
426 -225.597579 0.210E-03 0.561494 0.135E-02 0.015386 0.345E-04 4760.6562
427 -225.597573 0.209E-03 0.561455 0.134E-02 0.015385 0.344E-04 4765.0165
429 -225.597568 0.208E-03 0.561447 0.134E-02 0.015383 0.343E-04 4770.1578
430 -225.597567 0.208E-03 0.561452 0.133E-02 0.015383 0.342E-04 4779.7611
432 -225.597594 0.208E-03 0.561615 0.133E-02 0.015388 0.342E-04 4787.5311
433 -225.597585 0.207E-03 0.561567 0.133E-02 0.015386 0.341E-04 4792.0565
435 -225.597587 0.207E-03 0.561585 0.133E-02 0.015386 0.340E-04 4796.3021
437 -225.597577 0.206E-03 0.561555 0.132E-02 0.015384 0.338E-04 4801.3408
438 -225.597573 0.205E-03 0.561528 0.132E-02 0.015383 0.338E-04 4806.4467
439 -225.597557 0.205E-03 0.561420 0.132E-02 0.015381 0.338E-04 4811.5835
440 -225.597554 0.205E-03 0.561408 0.132E-02 0.015380 0.337E-04 4818.5908
441 -225.597559 0.204E-03 0.561455 0.131E-02 0.015381 0.336E-04 4822.6323
442 -225.597568 0.204E-03 0.561495 0.131E-02 0.015383 0.336E-04 4832.9121
444 -225.597575 0.204E-03 0.561549 0.131E-02 0.015383 0.335E-04 4835.9180
445 -225.597562 0.204E-03 0.561467 0.131E-02 0.015381 0.335E-04 4839.5915
446 -225.597567 0.203E-03 0.561499 0.131E-02 0.015382 0.335E-04 4844.8205
450 -225.597565 0.202E-03 0.561475 0.130E-02 0.015382 0.332E-04 4848.9265
451 -225.597572 0.202E-03 0.561511 0.130E-02 0.015383 0.332E-04 4857.8909
452 -225.597577 0.201E-03 0.561554 0.129E-02 0.015384 0.331E-04 4866.1711
454 -225.597602 0.201E-03 0.561696 0.129E-02 0.015388 0.331E-04 4872.3194
455 -225.597586 0.201E-03 0.561592 0.129E-02 0.015386 0.331E-04 4875.3639
456 -225.597605 0.202E-03 0.561731 0.130E-02 0.015388 0.332E-04 4884.8564
457 -225.597599 0.201E-03 0.561701 0.130E-02 0.015387 0.331E-04 4886.8057
459 -225.597598 0.201E-03 0.561682 0.129E-02 0.015387 0.330E-04 4892.5749
460 -225.597604 0.200E-03 0.561729 0.129E-02 0.015388 0.329E-04 4895.0266
462 -225.597588 0.200E-03 0.561639 0.129E-02 0.015385 0.328E-04 4902.3101
463 -225.597597 0.200E-03 0.561691 0.129E-02 0.015387 0.328E-04 4908.1539
466 -225.597553 0.197E-03 0.561422 0.126E-02 0.015380 0.324E-04 4913.8237
469 -225.597561 0.196E-03 0.561464 0.126E-02 0.015381 0.323E-04 4918.8792
470 -225.597567 0.196E-03 0.561501 0.126E-02 0.015382 0.323E-04 4922.0644
472 -225.597558 0.195E-03 0.561455 0.125E-02 0.015381 0.322E-04 4925.9366
473 -225.597560 0.195E-03 0.561473 0.125E-02 0.015381 0.321E-04 4929.2427
474 -225.597579 0.195E-03 0.561574 0.125E-02 0.015384 0.322E-04 4939.9798
475 -225.597594 0.195E-03 0.561673 0.125E-02 0.015386 0.322E-04 4948.9091
479 -225.597612 0.194E-03 0.561795 0.125E-02 0.015389 0.321E-04 4955.4092
481 -225.597617 0.194E-03 0.561812 0.124E-02 0.015390 0.320E-04 4966.5883
482 -225.597608 0.194E-03 0.561761 0.124E-02 0.015389 0.319E-04 4970.7287
483 -225.597604 0.193E-03 0.561748 0.124E-02 0.015388 0.319E-04 4975.7540
484 -225.597612 0.193E-03 0.561794 0.124E-02 0.015389 0.318E-04 4982.2995
485 -225.597613 0.193E-03 0.561791 0.123E-02 0.015390 0.318E-04 4988.4582
487 -225.597602 0.192E-03 0.561704 0.123E-02 0.015388 0.317E-04 4993.2561
488 -225.597603 0.192E-03 0.561710 0.123E-02 0.015388 0.316E-04 4996.7054
489 -225.597593 0.191E-03 0.561652 0.123E-02 0.015387 0.316E-04 5004.6527
490 -225.597587 0.191E-03 0.561601 0.123E-02 0.015386 0.315E-04 5010.0086
491 -225.597598 0.191E-03 0.561662 0.122E-02 0.015388 0.315E-04 5015.7178
492 -225.597602 0.191E-03 0.561689 0.122E-02 0.015389 0.315E-04 5023.0891
493 -225.597606 0.190E-03 0.561728 0.122E-02 0.015389 0.314E-04 5028.9152
494 -225.597605 0.190E-03 0.561719 0.122E-02 0.015389 0.313E-04 5031.0443
495 -225.597616 0.190E-03 0.561807 0.122E-02 0.015390 0.313E-04 5036.7374
496 -225.597613 0.190E-03 0.561783 0.122E-02 0.015390 0.312E-04 5041.9175
497 -225.597596 0.190E-03 0.561677 0.122E-02 0.015387 0.313E-04 5049.7362
501 -225.597586 0.189E-03 0.561607 0.121E-02 0.015385 0.311E-04 5056.3202
502 -225.597587 0.188E-03 0.561604 0.121E-02 0.015386 0.310E-04 5059.3192
505 -225.597575 0.186E-03 0.561512 0.119E-02 0.015384 0.308E-04 5063.2367
506 -225.597579 0.186E-03 0.561541 0.119E-02 0.015385 0.307E-04 5068.0493
508 -225.597563 0.186E-03 0.561436 0.119E-02 0.015382 0.307E-04 5072.8293
510 -225.597561 0.185E-03 0.561421 0.118E-02 0.015382 0.306E-04 5079.0270
512 -225.597564 0.185E-03 0.561422 0.118E-02 0.015383 0.306E-04 5082.4627
513 -225.597568 0.184E-03 0.561457 0.118E-02 0.015383 0.305E-04 5086.3474
516 -225.597606 0.185E-03 0.561689 0.118E-02 0.015390 0.307E-04 5090.5782
517 -225.597608 0.185E-03 0.561710 0.118E-02 0.015390 0.306E-04 5095.3230
518 -225.597611 0.185E-03 0.561716 0.118E-02 0.015391 0.306E-04 5099.4641
519 -225.597617 0.184E-03 0.561751 0.118E-02 0.015392 0.305E-04 5103.5612
520 -225.597610 0.184E-03 0.561710 0.118E-02 0.015390 0.305E-04 5112.9845
523 -225.597612 0.184E-03 0.561719 0.117E-02 0.015391 0.305E-04 5117.8180
525 -225.597615 0.184E-03 0.561735 0.117E-02 0.015392 0.304E-04 5121.5189
526 -225.597626 0.184E-03 0.561816 0.117E-02 0.015393 0.304E-04 5125.8436
528 -225.597619 0.183E-03 0.561763 0.117E-02 0.015392 0.303E-04 5130.6714
530 -225.597606 0.183E-03 0.561693 0.117E-02 0.015390 0.302E-04 5139.0315
531 -225.597604 0.182E-03 0.561686 0.117E-02 0.015389 0.302E-04 5144.9875
532 -225.597608 0.182E-03 0.561699 0.116E-02 0.015390 0.301E-04 5155.2206
536 -225.597614 0.181E-03 0.561751 0.115E-02 0.015391 0.300E-04 5157.6404
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.539236777727395E-002
-------
.. >>>>> [ RES MEM : 8.970512 GB ] [ VIRT MEM : 21.007648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8323.297284 s ] [ CPU TIME: 1035887.361704 s ] <<<<< ..
* Number of generators 5242867
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.028938 GB ] [ VIRT MEM : 21.072105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8323.424798 s ] [ CPU TIME: 1035887.489085 s ] <<<<< ..
* Number of selectors 5242867
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8818915965785932
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.50637392
# PT2 -0.09125006 0.00018008
# rPT2 -0.08986679 0.00017735
#
# E+PT2 -225.59762398 0.00018008
# E+rPT2 -225.59624071 0.00017735
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.075188513432212E-003
E = -225.506373919173
Variance = 0.561817472115263 +/- 1.148335576522048E-003
PT norm = 0.124065981547215 +/- 1.204440847825007E-004
PT2 = -9.125005734337206E-002 +/- 1.800777616859435E-004
rPT2 = -8.986679459007686E-002 +/- 1.773479567116891E-004
E+PT2 = -225.597623976516 +/- 1.800777616859435E-004
E+rPT2 = -225.596240713763 +/- 1.773479567116891E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.094619437854
Vee = 238.807003818462
Vecp = 0.000000000000000E+000
T = 225.276892129007
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0978 -225.61330666
-0.1057 -225.61299740
-0.1144 -225.61262616
-0.1256 -225.61250176
-0.1439 -225.61309328
-0.1749 -225.61290733
-0.2182 -225.61238928
=========== ===================
* Number of unique alpha determinants 401187
* Number of unique beta determinants 401208
.. >>>>> [ RES MEM : 7.049374 GB ] [ VIRT MEM : 19.718483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8387.217922 s ] [ CPU TIME: 1042586.892297 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) 16.79355788603425
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5063739192 0.005075 0.195E-02
1 -225.5159560979 0.005346 0.230E-03
2 -225.5161507215 0.005390 0.118E-04
3 -225.5161816338 0.005433 0.129E-05
4 -225.5161853525 0.005452 0.222E-06
5 -225.5161859919 0.005450 0.389E-07
6 -225.5161861049 0.005447 0.841E-08
7 -225.5161861289 0.005445 0.195E-08
8 -225.5161861346 0.005443 0.424E-09
9 -225.5161861358 0.005443 0.848E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.457912 GB ] [ VIRT MEM : 33.722527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8865.425602 s ] [ CPU TIME: 1095498.484721 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.910980 GB ] [ VIRT MEM : 19.542820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8866.372516 s ] [ CPU TIME: 1095506.134987 s ] <<<<< ..
* Energy of state 1 -225.5161861358024
* S^2 of state 1 0.5442612040969803E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.902046 GB ] [ VIRT MEM : 19.542820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8917.676700 s ] [ CPU TIME: 1096088.799465 s ] <<<<< ..
* Number of generators 10485743
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.514519 GB ] [ VIRT MEM : 18.662411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8920.942069 s ] [ CPU TIME: 1096300.374763 s ] <<<<< ..
* Number of selectors 10485743
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5161861358024
.. >>>>> [ RES MEM : 8.107716 GB ] [ VIRT MEM : 20.367325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8926.687469 s ] [ CPU TIME: 1096923.746898 s ] <<<<< ..
* Number of generators 10485743
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.107716 GB ] [ VIRT MEM : 20.367325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8926.919056 s ] [ CPU TIME: 1096923.978332 s ] <<<<< ..
* Number of selectors 10485743
* pt2_n_tasks_max 638
* Number of tasks 11603989
* Number of fragmented tasks 28459
* Number of threads for PT2 128
* Memory (Gb) 33.22953001264483
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.601956 0.261E-02 0.539324 0.174E-01 0.014144 0.380E-03 593.9247
4 -225.602443 0.182E-02 0.541507 0.118E-01 0.014237 0.275E-03 747.9598
5 -225.602464 0.138E-02 0.542906 0.905E-02 0.014206 0.209E-03 885.6330
6 -225.601019 0.188E-02 0.532666 0.130E-01 0.013997 0.278E-03 1032.2357
7 -225.602042 0.191E-02 0.538419 0.125E-01 0.014188 0.307E-03 1171.5680
8 -225.601168 0.186E-02 0.533301 0.119E-01 0.014034 0.306E-03 1305.8626
9 -225.600252 0.189E-02 0.527130 0.122E-01 0.013897 0.303E-03 1443.9414
10 -225.600505 0.170E-02 0.529665 0.112E-01 0.013919 0.271E-03 1469.5780
11 -225.600301 0.155E-02 0.528521 0.102E-01 0.013879 0.248E-03 1519.5675
12 -225.599369 0.170E-02 0.522999 0.109E-01 0.013717 0.280E-03 1631.0272
13 -225.599805 0.163E-02 0.526139 0.105E-01 0.013782 0.266E-03 1694.9249
14 -225.599637 0.152E-02 0.525012 0.979E-02 0.013755 0.247E-03 1801.9173
15 -225.599645 0.141E-02 0.525574 0.912E-02 0.013744 0.230E-03 1888.5691
16 -225.599334 0.135E-02 0.522828 0.891E-02 0.013712 0.217E-03 1905.4730
17 -225.599767 0.134E-02 0.525284 0.873E-02 0.013787 0.217E-03 1941.2575
18 -225.599881 0.127E-02 0.525751 0.823E-02 0.013811 0.206E-03 2036.6843
19 -225.599835 0.120E-02 0.525221 0.780E-02 0.013814 0.196E-03 2147.5247
20 -225.600430 0.129E-02 0.529427 0.853E-02 0.013900 0.205E-03 2267.0517
21 -225.600154 0.126E-02 0.528110 0.822E-02 0.013844 0.203E-03 2287.2307
22 -225.600105 0.120E-02 0.527812 0.785E-02 0.013836 0.194E-03 2345.4530
23 -225.600032 0.115E-02 0.527292 0.752E-02 0.013827 0.186E-03 2395.6590
24 -225.600059 0.110E-02 0.527464 0.720E-02 0.013830 0.178E-03 2454.5759
25 -225.600085 0.105E-02 0.527830 0.691E-02 0.013830 0.170E-03 2504.9908
26 -225.599926 0.103E-02 0.526600 0.675E-02 0.013811 0.165E-03 2515.9242
27 -225.599902 0.987E-03 0.526310 0.650E-02 0.013810 0.159E-03 2625.8245
28 -225.599799 0.955E-03 0.525547 0.629E-02 0.013795 0.153E-03 2737.8265
29 -225.599772 0.921E-03 0.525206 0.608E-02 0.013796 0.148E-03 2834.8245
30 -225.599686 0.894E-03 0.524775 0.589E-02 0.013779 0.144E-03 2929.8546
31 -225.599675 0.864E-03 0.524696 0.569E-02 0.013777 0.139E-03 2962.7508
32 -225.599588 0.842E-03 0.524407 0.552E-02 0.013757 0.136E-03 3046.1377
33 -225.599612 0.816E-03 0.524585 0.535E-02 0.013761 0.132E-03 3097.0953
34 -225.599589 0.792E-03 0.524493 0.520E-02 0.013756 0.128E-03 3200.2227
35 -225.599370 0.800E-03 0.523089 0.524E-02 0.013722 0.129E-03 3235.7905
36 -225.599320 0.778E-03 0.522991 0.509E-02 0.013709 0.126E-03 3297.6116
37 -225.599062 0.800E-03 0.521415 0.520E-02 0.013665 0.130E-03 3323.6876
38 -225.598956 0.785E-03 0.520780 0.510E-02 0.013646 0.128E-03 3352.5314
39 -225.598945 0.765E-03 0.520303 0.499E-02 0.013655 0.125E-03 3387.9222
40 -225.598857 0.751E-03 0.519992 0.487E-02 0.013634 0.124E-03 3424.7047
41 -225.599208 0.812E-03 0.522054 0.516E-02 0.013696 0.136E-03 3511.3311
42 -225.599327 0.802E-03 0.522784 0.509E-02 0.013715 0.134E-03 3590.1875
43 -225.599278 0.784E-03 0.522620 0.497E-02 0.013703 0.132E-03 3680.4668
44 -225.599184 0.775E-03 0.522124 0.490E-02 0.013684 0.130E-03 3693.1070
45 -225.599140 0.759E-03 0.521808 0.480E-02 0.013678 0.128E-03 3738.4698
46 -225.599040 0.749E-03 0.521248 0.473E-02 0.013659 0.126E-03 3743.2136
47 -225.598956 0.739E-03 0.520768 0.467E-02 0.013645 0.124E-03 3829.8854
48 -225.598806 0.739E-03 0.519836 0.467E-02 0.013620 0.124E-03 3861.7832
49 -225.598614 0.749E-03 0.518636 0.473E-02 0.013588 0.126E-03 3899.5575
50 -225.598646 0.734E-03 0.518961 0.464E-02 0.013591 0.123E-03 3961.6234
51 -225.598832 0.749E-03 0.520012 0.471E-02 0.013624 0.126E-03 4002.5176
52 -225.598823 0.735E-03 0.519943 0.462E-02 0.013623 0.124E-03 4037.6024
53 -225.598850 0.721E-03 0.520050 0.453E-02 0.013629 0.122E-03 4063.6294
54 -225.598764 0.713E-03 0.519251 0.452E-02 0.013622 0.120E-03 4107.6100
55 -225.598686 0.705E-03 0.518945 0.446E-02 0.013606 0.118E-03 4138.7920
56 -225.598723 0.693E-03 0.519149 0.438E-02 0.013613 0.116E-03 4152.8016
57 -225.598788 0.684E-03 0.519648 0.433E-02 0.013621 0.115E-03 4161.2996
58 -225.599048 0.721E-03 0.521166 0.452E-02 0.013667 0.122E-03 4206.7418
60 -225.598958 0.711E-03 0.520551 0.446E-02 0.013654 0.120E-03 4234.1925
61 -225.598939 0.699E-03 0.520496 0.439E-02 0.013649 0.118E-03 4270.4661
62 -225.598884 0.690E-03 0.520152 0.433E-02 0.013639 0.116E-03 4279.1364
63 -225.598969 0.684E-03 0.520759 0.431E-02 0.013651 0.115E-03 4332.8438
64 -225.599036 0.677E-03 0.521220 0.426E-02 0.013661 0.114E-03 4337.8602
65 -225.599072 0.667E-03 0.521457 0.420E-02 0.013667 0.112E-03 4364.1931
67 -225.599059 0.647E-03 0.521405 0.408E-02 0.013664 0.109E-03 4390.0144
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577 -225.598472 0.186E-03 0.518776 0.119E-02 0.013539 0.308E-04 10475.3154
578 -225.598483 0.186E-03 0.518852 0.119E-02 0.013540 0.308E-04 10480.7581
579 -225.598486 0.185E-03 0.518874 0.118E-02 0.013541 0.307E-04 10488.2846
582 -225.598463 0.185E-03 0.518734 0.118E-02 0.013537 0.306E-04 10489.5767
583 -225.598459 0.185E-03 0.518696 0.118E-02 0.013536 0.306E-04 10513.5221
584 -225.598456 0.185E-03 0.518686 0.118E-02 0.013536 0.305E-04 10527.6388
585 -225.598455 0.184E-03 0.518666 0.118E-02 0.013536 0.305E-04 10533.7829
587 -225.598442 0.184E-03 0.518592 0.117E-02 0.013534 0.304E-04 10550.5303
589 -225.598440 0.183E-03 0.518602 0.117E-02 0.013533 0.303E-04 10562.9796
590 -225.598443 0.183E-03 0.518645 0.117E-02 0.013533 0.303E-04 10564.5249
591 -225.598439 0.183E-03 0.518639 0.117E-02 0.013532 0.303E-04 10571.9286
593 -225.598439 0.182E-03 0.518629 0.116E-02 0.013532 0.302E-04 10578.8248
594 -225.598433 0.182E-03 0.518600 0.116E-02 0.013531 0.302E-04 10595.4615
595 -225.598445 0.182E-03 0.518666 0.116E-02 0.013533 0.302E-04 10613.4277
597 -225.598447 0.182E-03 0.518687 0.116E-02 0.013533 0.302E-04 10614.6024
599 -225.598441 0.182E-03 0.518648 0.116E-02 0.013532 0.302E-04 10626.2535
601 -225.598439 0.182E-03 0.518636 0.116E-02 0.013531 0.301E-04 10630.9364
602 -225.598440 0.181E-03 0.518637 0.116E-02 0.013532 0.300E-04 10651.0403
604 -225.598437 0.181E-03 0.518640 0.115E-02 0.013531 0.300E-04 10660.1833
606 -225.598426 0.180E-03 0.518586 0.115E-02 0.013529 0.299E-04 10672.3487
608 -225.598435 0.180E-03 0.518632 0.115E-02 0.013530 0.298E-04 10694.3893
609 -225.598423 0.180E-03 0.518549 0.115E-02 0.013529 0.298E-04 10700.1686
611 -225.598405 0.180E-03 0.518426 0.115E-02 0.013526 0.298E-04 10708.3193
612 -225.598410 0.179E-03 0.518444 0.115E-02 0.013527 0.297E-04 10718.8633
614 -225.598404 0.179E-03 0.518403 0.114E-02 0.013526 0.297E-04 10729.6701
616 -225.598402 0.179E-03 0.518392 0.114E-02 0.013526 0.296E-04 10745.6558
617 -225.598403 0.178E-03 0.518396 0.114E-02 0.013526 0.296E-04 10751.6632
618 -225.598419 0.179E-03 0.518484 0.114E-02 0.013529 0.297E-04 10753.4324
619 -225.598410 0.179E-03 0.518432 0.114E-02 0.013527 0.297E-04 10764.8030
620 -225.598416 0.179E-03 0.518478 0.114E-02 0.013528 0.296E-04 10774.3442
623 -225.598417 0.178E-03 0.518491 0.114E-02 0.013528 0.295E-04 10792.1344
624 -225.598407 0.178E-03 0.518431 0.114E-02 0.013526 0.295E-04 10800.0595
625 -225.598411 0.178E-03 0.518468 0.113E-02 0.013527 0.295E-04 10811.2001
626 -225.598421 0.178E-03 0.518528 0.113E-02 0.013528 0.295E-04 10819.9637
627 -225.598416 0.178E-03 0.518494 0.113E-02 0.013527 0.295E-04 10834.3261
629 -225.598415 0.177E-03 0.518496 0.113E-02 0.013527 0.294E-04 10836.7613
630 -225.598404 0.177E-03 0.518424 0.113E-02 0.013525 0.294E-04 10845.3341
633 -225.598397 0.176E-03 0.518382 0.112E-02 0.013524 0.292E-04 10864.8928
636 -225.598377 0.176E-03 0.518242 0.112E-02 0.013521 0.292E-04 10880.8002
637 -225.598391 0.176E-03 0.518331 0.112E-02 0.013524 0.292E-04 10883.5116
638 -225.598419 0.178E-03 0.518500 0.113E-02 0.013528 0.295E-04 10891.7769
639 -225.598410 0.178E-03 0.518444 0.113E-02 0.013527 0.295E-04 10901.8046
640 -225.598404 0.178E-03 0.518417 0.113E-02 0.013526 0.295E-04 10909.3315
641 -225.598400 0.177E-03 0.518377 0.113E-02 0.013525 0.295E-04 10911.0146
642 -225.598398 0.177E-03 0.518377 0.113E-02 0.013525 0.294E-04 10928.7316
643 -225.598404 0.177E-03 0.518424 0.113E-02 0.013525 0.294E-04 10939.0303
644 -225.598405 0.177E-03 0.518440 0.113E-02 0.013526 0.293E-04 10941.4625
645 -225.598406 0.176E-03 0.518449 0.112E-02 0.013526 0.293E-04 10948.6540
646 -225.598415 0.176E-03 0.518512 0.112E-02 0.013527 0.293E-04 10954.5277
651 -225.598401 0.176E-03 0.518454 0.112E-02 0.013524 0.291E-04 10974.0658
653 -225.598397 0.175E-03 0.518425 0.112E-02 0.013523 0.291E-04 10982.6158
654 -225.598402 0.175E-03 0.518460 0.112E-02 0.013524 0.291E-04 10984.3665
656 -225.598423 0.175E-03 0.518580 0.112E-02 0.013528 0.291E-04 10998.8619
657 -225.598421 0.175E-03 0.518571 0.112E-02 0.013528 0.291E-04 11000.3119
658 -225.598424 0.175E-03 0.518575 0.111E-02 0.013528 0.290E-04 11001.3302
659 -225.598414 0.175E-03 0.518518 0.111E-02 0.013527 0.290E-04 11018.4516
661 -225.598407 0.175E-03 0.518466 0.111E-02 0.013526 0.290E-04 11028.4084
662 -225.598399 0.175E-03 0.518409 0.111E-02 0.013524 0.290E-04 11033.4931
664 -225.598402 0.174E-03 0.518424 0.111E-02 0.013525 0.289E-04 11045.7704
668 -225.598388 0.173E-03 0.518334 0.110E-02 0.013523 0.288E-04 11062.2304
669 -225.598390 0.173E-03 0.518345 0.110E-02 0.013523 0.287E-04 11074.8426
670 -225.598383 0.173E-03 0.518301 0.110E-02 0.013522 0.287E-04 11078.9389
672 -225.598378 0.173E-03 0.518256 0.110E-02 0.013521 0.286E-04 11090.9884
675 -225.598377 0.172E-03 0.518253 0.109E-02 0.013521 0.285E-04 11094.6979
676 -225.598376 0.172E-03 0.518241 0.109E-02 0.013521 0.285E-04 11113.3968
678 -225.598351 0.171E-03 0.518092 0.109E-02 0.013517 0.284E-04 11121.8942
679 -225.598349 0.171E-03 0.518079 0.109E-02 0.013516 0.284E-04 11124.3582
680 -225.598358 0.171E-03 0.518141 0.109E-02 0.013518 0.284E-04 11138.3432
682 -225.598346 0.171E-03 0.518063 0.109E-02 0.013516 0.283E-04 11155.5881
683 -225.598351 0.171E-03 0.518091 0.109E-02 0.013517 0.283E-04 11159.9579
684 -225.598345 0.170E-03 0.518056 0.109E-02 0.013516 0.283E-04 11171.5041
685 -225.598351 0.170E-03 0.518093 0.108E-02 0.013517 0.283E-04 11184.8341
689 -225.598360 0.169E-03 0.518162 0.108E-02 0.013518 0.281E-04 11202.2393
690 -225.598361 0.169E-03 0.518159 0.108E-02 0.013518 0.281E-04 11215.2859
693 -225.598377 0.169E-03 0.518273 0.108E-02 0.013521 0.281E-04 11217.4671
694 -225.598377 0.169E-03 0.518273 0.108E-02 0.013521 0.280E-04 11225.9708
695 -225.598371 0.169E-03 0.518231 0.108E-02 0.013520 0.280E-04 11231.7674
700 -225.598378 0.169E-03 0.518278 0.108E-02 0.013521 0.279E-04 11251.1094
701 -225.598390 0.169E-03 0.518353 0.108E-02 0.013523 0.280E-04 11263.2006
705 -225.598388 0.168E-03 0.518356 0.107E-02 0.013522 0.278E-04 11270.9851
707 -225.598396 0.168E-03 0.518403 0.107E-02 0.013524 0.278E-04 11277.0922
709 -225.598423 0.169E-03 0.518572 0.108E-02 0.013528 0.281E-04 11294.0587
710 -225.598419 0.169E-03 0.518550 0.108E-02 0.013527 0.281E-04 11307.1847
711 -225.598425 0.169E-03 0.518593 0.108E-02 0.013528 0.280E-04 11309.5695
713 -225.598417 0.169E-03 0.518564 0.107E-02 0.013526 0.280E-04 11322.4811
715 -225.598415 0.169E-03 0.518557 0.107E-02 0.013526 0.279E-04 11324.1969
717 -225.598410 0.168E-03 0.518525 0.107E-02 0.013525 0.279E-04 11342.0286
718 -225.598408 0.168E-03 0.518517 0.107E-02 0.013525 0.278E-04 11353.5755
719 -225.598400 0.168E-03 0.518469 0.107E-02 0.013523 0.278E-04 11360.5093
720 -225.598396 0.168E-03 0.518451 0.107E-02 0.013522 0.278E-04 11368.4755
725 -225.598415 0.167E-03 0.518559 0.107E-02 0.013526 0.277E-04 11385.3577
726 -225.598417 0.167E-03 0.518569 0.106E-02 0.013526 0.277E-04 11387.5730
728 -225.598420 0.166E-03 0.518556 0.105E-02 0.013528 0.275E-04 11399.5842
730 -225.598397 0.166E-03 0.518401 0.106E-02 0.013524 0.275E-04 11403.5561
734 -225.598407 0.166E-03 0.518481 0.105E-02 0.013525 0.275E-04 11405.1888
735 -225.598418 0.166E-03 0.518551 0.106E-02 0.013527 0.275E-04 11415.0582
737 -225.598409 0.166E-03 0.518478 0.105E-02 0.013526 0.274E-04 11419.4207
738 -225.598405 0.165E-03 0.518459 0.105E-02 0.013525 0.274E-04 11431.4924
739 -225.598404 0.165E-03 0.518445 0.105E-02 0.013525 0.274E-04 11432.7175
741 -225.598419 0.165E-03 0.518534 0.105E-02 0.013527 0.274E-04 11451.0036
743 -225.598424 0.165E-03 0.518571 0.105E-02 0.013528 0.273E-04 11460.4948
744 -225.598420 0.165E-03 0.518541 0.105E-02 0.013528 0.273E-04 11462.6331
745 -225.598416 0.165E-03 0.518524 0.105E-02 0.013527 0.273E-04 11478.3059
746 -225.598411 0.165E-03 0.518492 0.105E-02 0.013526 0.273E-04 11494.8601
747 -225.598406 0.164E-03 0.518465 0.105E-02 0.013525 0.272E-04 11498.2885
748 -225.598409 0.164E-03 0.518476 0.105E-02 0.013526 0.272E-04 11518.4818
752 -225.598398 0.164E-03 0.518427 0.104E-02 0.013524 0.271E-04 11519.6290
757 -225.598397 0.163E-03 0.518406 0.104E-02 0.013524 0.270E-04 11521.6147
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.352248764154282E-002
-------
.. >>>>> [ RES MEM : 9.156414 GB ] [ VIRT MEM : 21.756863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20488.295841 s ] [ CPU TIME: 2565353.233271 s ] <<<<< ..
* Number of generators 10485743
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.895588 GB ] [ VIRT MEM : 21.496037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20488.587010 s ] [ CPU TIME: 2565353.524264 s ] <<<<< ..
* Number of selectors 10485743
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8935513962094623
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.51618614
# PT2 -0.08220385 0.00016272
# rPT2 -0.08110708 0.00016055
#
# E+PT2 -225.59838998 0.00016272
# E+rPT2 -225.59729321 0.00016055
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.442612040969803E-003
E = -225.516186135802
Variance = 0.518362452885544 +/- 1.035025584954382E-003
PT norm = 0.116286231521805 +/- 1.160620113773102E-004
PT2 = -8.220384604381141E-002 +/- 1.627233552316691E-004
rPT2 = -8.110707660280828E-002 +/- 1.605522888893416E-004
E+PT2 = -225.598389981846 +/- 1.627233552316691E-004
E+rPT2 = -225.597293212405 +/- 1.605522888893416E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.105421326717
Vee = 238.785910121596
Vecp = 0.000000000000000E+000
T = 225.298975498105
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0899 -225.60703840
-0.0978 -225.60977118
-0.1057 -225.61084792
-0.1144 -225.61128027
-0.1256 -225.61160273
-0.1439 -225.61235226
-0.1749 -225.61247933
=========== ===================
* Number of unique alpha determinants 658067
* Number of unique beta determinants 657952
.. >>>>> [ RES MEM : 12.331707 GB ] [ VIRT MEM : 26.011826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20701.980473 s ] [ CPU TIME: 2587801.036004 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) 32.82929383218288
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5161861358 0.005443 0.195E-02
1 -225.5261945608 0.005526 0.239E-03
2 -225.5263967643 0.005563 0.118E-04
3 -225.5264290026 0.005591 0.121E-05
4 -225.5264327474 0.005606 0.236E-06
5 -225.5264334318 0.005603 0.444E-07
6 -225.5264335644 0.005600 0.106E-07
7 -225.5264335963 0.005598 0.289E-08
8 -225.5264336049 0.005597 0.672E-09
9 -225.5264336069 0.005596 0.151E-09
10 -225.5264336073 0.005596 0.316E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.224842 GB ] [ VIRT MEM : 54.199341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22652.113293 s ] [ CPU TIME: 2801361.443616 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.193535 GB ] [ VIRT MEM : 25.839947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22653.927055 s ] [ CPU TIME: 2801363.251627 s ] <<<<< ..
* Energy of state 1 -225.5264336073338
* S^2 of state 1 0.5595675928224620E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.185196 GB ] [ VIRT MEM : 25.840523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22763.275707 s ] [ CPU TIME: 2802360.766145 s ] <<<<< ..
* Number of generators 20971495
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.318127 GB ] [ VIRT MEM : 24.036278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22770.882209 s ] [ CPU TIME: 2802803.509666 s ] <<<<< ..
* Number of selectors 20971495
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5264336073338
.. >>>>> [ RES MEM : 14.501583 GB ] [ VIRT MEM : 27.395489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22781.037357 s ] [ CPU TIME: 2803766.483897 s ] <<<<< ..
* Number of generators 20971495
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.501583 GB ] [ VIRT MEM : 27.395489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22781.523124 s ] [ CPU TIME: 2803766.969493 s ] <<<<< ..
* Number of selectors 20971495
* pt2_n_tasks_max 638
* Number of tasks 22104900
* Number of fragmented tasks 29014
* Number of threads for PT2 128
* Memory (Gb) 34.37288911137730
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.596300 0.482E-02 0.450023 0.304E-01 0.011252 0.799E-03 1158.9113
4 -225.595833 0.328E-02 0.448239 0.205E-01 0.011143 0.549E-03 1444.9069
5 -225.597322 0.295E-02 0.458740 0.191E-01 0.011361 0.477E-03 1735.7351
6 -225.596842 0.242E-02 0.455276 0.158E-01 0.011290 0.391E-03 2043.0488
7 -225.597614 0.218E-02 0.459580 0.140E-01 0.011430 0.359E-03 2302.5045
8 -225.597223 0.192E-02 0.457166 0.122E-01 0.011364 0.316E-03 2575.2485
9 -225.597452 0.170E-02 0.457742 0.108E-01 0.011422 0.283E-03 2836.7084
10 -225.597754 0.155E-02 0.459350 0.978E-02 0.011485 0.261E-03 2916.4012
11 -225.598570 0.163E-02 0.464563 0.103E-01 0.011618 0.271E-03 3011.8475
12 -225.598680 0.148E-02 0.465530 0.941E-02 0.011633 0.248E-03 3209.2543
13 -225.598681 0.136E-02 0.465738 0.864E-02 0.011628 0.227E-03 3327.0705
14 -225.598950 0.129E-02 0.468013 0.831E-02 0.011654 0.212E-03 3545.3607
15 -225.598867 0.120E-02 0.467608 0.774E-02 0.011638 0.198E-03 3730.7975
16 -225.598844 0.112E-02 0.467261 0.724E-02 0.011638 0.185E-03 3733.3245
17 -225.598939 0.106E-02 0.468500 0.691E-02 0.011640 0.174E-03 3825.1466
18 -225.598945 0.998E-03 0.468983 0.651E-02 0.011630 0.165E-03 3994.2228
19 -225.598892 0.945E-03 0.468914 0.615E-02 0.011615 0.157E-03 4198.0374
20 -225.599276 0.976E-03 0.471274 0.631E-02 0.011676 0.161E-03 4434.8606
21 -225.599544 0.970E-03 0.472811 0.621E-02 0.011724 0.161E-03 4460.8756
22 -225.599215 0.983E-03 0.470883 0.623E-02 0.011668 0.164E-03 4599.2271
23 -225.599139 0.942E-03 0.470383 0.597E-02 0.011656 0.157E-03 4670.4384
24 -225.599246 0.908E-03 0.471348 0.580E-02 0.011667 0.151E-03 4763.6299
25 -225.599083 0.886E-03 0.470474 0.563E-02 0.011635 0.148E-03 4829.7101
26 -225.598971 0.858E-03 0.470026 0.542E-02 0.011611 0.144E-03 4882.6034
27 -225.598778 0.846E-03 0.468438 0.545E-02 0.011588 0.140E-03 5102.2476
28 -225.598918 0.827E-03 0.469039 0.528E-02 0.011618 0.138E-03 5320.7922
29 -225.598993 0.801E-03 0.469985 0.519E-02 0.011619 0.133E-03 5513.8625
30 -225.599284 0.828E-03 0.471602 0.527E-02 0.011672 0.139E-03 5706.4984
31 -225.599197 0.804E-03 0.471032 0.510E-02 0.011657 0.135E-03 5758.2301
32 -225.599356 0.794E-03 0.472020 0.504E-02 0.011682 0.133E-03 5941.6550
33 -225.599452 0.776E-03 0.472490 0.491E-02 0.011700 0.131E-03 6037.9433
34 -225.599276 0.771E-03 0.471396 0.488E-02 0.011671 0.130E-03 6231.5658
35 -225.599279 0.748E-03 0.471370 0.474E-02 0.011672 0.126E-03 6296.6368
36 -225.599288 0.727E-03 0.471551 0.461E-02 0.011669 0.122E-03 6400.6516
37 -225.599376 0.713E-03 0.471797 0.451E-02 0.011692 0.120E-03 6455.7653
38 -225.599280 0.700E-03 0.471188 0.443E-02 0.011676 0.118E-03 6515.3609
39 -225.599242 0.683E-03 0.470968 0.432E-02 0.011669 0.115E-03 6585.8077
40 -225.599241 0.666E-03 0.470754 0.421E-02 0.011674 0.113E-03 6680.7719
41 -225.599513 0.704E-03 0.472695 0.455E-02 0.011712 0.116E-03 6846.1274
42 -225.599482 0.690E-03 0.472480 0.447E-02 0.011707 0.114E-03 7000.3195
43 -225.599608 0.686E-03 0.473281 0.443E-02 0.011728 0.113E-03 7173.4318
44 -225.599564 0.671E-03 0.472783 0.436E-02 0.011727 0.111E-03 7218.6714
45 -225.599586 0.657E-03 0.472875 0.426E-02 0.011731 0.108E-03 7290.7595
46 -225.599544 0.649E-03 0.472615 0.422E-02 0.011724 0.107E-03 7326.9982
47 -225.599497 0.636E-03 0.472354 0.413E-02 0.011715 0.105E-03 7502.5109
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836 -225.599802 0.174E-03 0.474911 0.113E-02 0.011750 0.282E-04 22883.9400
839 -225.599810 0.174E-03 0.474974 0.113E-02 0.011751 0.282E-04 22904.2847
840 -225.599808 0.174E-03 0.474951 0.113E-02 0.011751 0.282E-04 22908.4939
842 -225.599810 0.174E-03 0.474956 0.112E-02 0.011751 0.281E-04 22922.0169
843 -225.599821 0.174E-03 0.475038 0.113E-02 0.011753 0.282E-04 22941.4092
846 -225.599833 0.174E-03 0.475126 0.113E-02 0.011755 0.281E-04 22956.5085
849 -225.599835 0.173E-03 0.475146 0.112E-02 0.011755 0.281E-04 22972.1374
851 -225.599827 0.173E-03 0.475102 0.112E-02 0.011753 0.280E-04 22993.2766
852 -225.599827 0.173E-03 0.475118 0.112E-02 0.011753 0.280E-04 23010.0970
856 -225.599810 0.172E-03 0.475003 0.112E-02 0.011750 0.279E-04 23027.6382
857 -225.599802 0.172E-03 0.474960 0.112E-02 0.011749 0.279E-04 23041.2215
859 -225.599821 0.173E-03 0.475091 0.112E-02 0.011752 0.280E-04 23057.3228
862 -225.599806 0.173E-03 0.474996 0.112E-02 0.011750 0.280E-04 23080.3180
866 -225.599797 0.172E-03 0.474927 0.112E-02 0.011749 0.279E-04 23095.9029
868 -225.599800 0.172E-03 0.474964 0.111E-02 0.011749 0.278E-04 23108.7855
870 -225.599800 0.172E-03 0.474969 0.111E-02 0.011748 0.278E-04 23127.2845
872 -225.599807 0.171E-03 0.475015 0.111E-02 0.011750 0.277E-04 23142.5060
875 -225.599818 0.171E-03 0.475091 0.111E-02 0.011751 0.277E-04 23158.5038
877 -225.599822 0.171E-03 0.475116 0.111E-02 0.011752 0.276E-04 23166.1920
879 -225.599825 0.170E-03 0.475133 0.110E-02 0.011752 0.276E-04 23194.3170
880 -225.599828 0.170E-03 0.475153 0.110E-02 0.011753 0.275E-04 23207.0456
881 -225.599821 0.170E-03 0.475113 0.110E-02 0.011752 0.275E-04 23212.5712
883 -225.599822 0.170E-03 0.475112 0.110E-02 0.011752 0.275E-04 23227.1296
884 -225.599814 0.170E-03 0.475058 0.110E-02 0.011750 0.275E-04 23243.2775
885 -225.599810 0.170E-03 0.475029 0.110E-02 0.011750 0.275E-04 23252.3409
886 -225.599805 0.170E-03 0.475001 0.110E-02 0.011749 0.275E-04 23263.4216
887 -225.599802 0.169E-03 0.474978 0.110E-02 0.011749 0.274E-04 23278.9729
888 -225.599808 0.169E-03 0.475025 0.110E-02 0.011749 0.274E-04 23292.3248
889 -225.599801 0.169E-03 0.474977 0.110E-02 0.011748 0.274E-04 23313.8264
892 -225.599812 0.169E-03 0.475055 0.110E-02 0.011750 0.273E-04 23337.4335
893 -225.599815 0.169E-03 0.475075 0.109E-02 0.011750 0.273E-04 23353.1082
894 -225.599837 0.168E-03 0.475211 0.109E-02 0.011754 0.273E-04 23365.0183
895 -225.599838 0.168E-03 0.475223 0.109E-02 0.011754 0.272E-04 23373.3357
896 -225.599843 0.168E-03 0.475263 0.109E-02 0.011755 0.272E-04 23383.8789
898 -225.599834 0.168E-03 0.475207 0.109E-02 0.011753 0.272E-04 23401.2662
899 -225.599847 0.168E-03 0.475284 0.109E-02 0.011755 0.272E-04 23413.6074
900 -225.599846 0.168E-03 0.475287 0.109E-02 0.011755 0.272E-04 23423.7241
901 -225.599842 0.168E-03 0.475270 0.109E-02 0.011754 0.272E-04 23438.6120
903 -225.599838 0.168E-03 0.475243 0.108E-02 0.011754 0.271E-04 23450.7436
904 -225.599840 0.167E-03 0.475259 0.108E-02 0.011754 0.271E-04 23463.8952
905 -225.599840 0.167E-03 0.475257 0.108E-02 0.011754 0.271E-04 23467.7249
906 -225.599841 0.167E-03 0.475268 0.108E-02 0.011754 0.270E-04 23486.4130
909 -225.599837 0.167E-03 0.475257 0.108E-02 0.011753 0.270E-04 23499.2633
911 -225.599838 0.166E-03 0.475270 0.108E-02 0.011753 0.270E-04 23511.2654
912 -225.599828 0.167E-03 0.475203 0.108E-02 0.011751 0.270E-04 23524.5777
915 -225.599822 0.166E-03 0.475161 0.108E-02 0.011750 0.269E-04 23540.6230
916 -225.599819 0.166E-03 0.475141 0.108E-02 0.011750 0.269E-04 23549.9959
917 -225.599815 0.166E-03 0.475110 0.107E-02 0.011749 0.269E-04 23552.7831
918 -225.599811 0.166E-03 0.475087 0.107E-02 0.011749 0.268E-04 23571.2342
919 -225.599812 0.166E-03 0.475092 0.107E-02 0.011749 0.268E-04 23584.1323
920 -225.599808 0.165E-03 0.475063 0.107E-02 0.011748 0.268E-04 23613.8644
923 -225.599829 0.166E-03 0.475193 0.107E-02 0.011752 0.268E-04 23643.2631
926 -225.599842 0.166E-03 0.475282 0.107E-02 0.011754 0.269E-04 23656.6823
928 -225.599842 0.166E-03 0.475295 0.107E-02 0.011754 0.268E-04 23669.5624
929 -225.599838 0.165E-03 0.475260 0.107E-02 0.011753 0.268E-04 23683.3386
930 -225.599828 0.166E-03 0.475197 0.107E-02 0.011751 0.268E-04 23692.2827
931 -225.599822 0.165E-03 0.475158 0.107E-02 0.011750 0.268E-04 23698.7032
933 -225.599823 0.165E-03 0.475157 0.107E-02 0.011751 0.267E-04 23713.3634
934 -225.599825 0.165E-03 0.475167 0.107E-02 0.011751 0.267E-04 23721.2269
935 -225.599821 0.165E-03 0.475139 0.107E-02 0.011751 0.267E-04 23728.8597
936 -225.599819 0.165E-03 0.475124 0.107E-02 0.011750 0.267E-04 23740.7780
937 -225.599819 0.164E-03 0.475122 0.106E-02 0.011750 0.266E-04 23771.0430
938 -225.599828 0.165E-03 0.475166 0.106E-02 0.011752 0.267E-04 23778.4379
939 -225.599835 0.165E-03 0.475213 0.106E-02 0.011753 0.267E-04 23785.1166
940 -225.599829 0.164E-03 0.475172 0.106E-02 0.011752 0.267E-04 23790.9401
942 -225.599824 0.164E-03 0.475140 0.106E-02 0.011752 0.266E-04 23798.8494
943 -225.599819 0.164E-03 0.475109 0.106E-02 0.011751 0.266E-04 23814.4663
945 -225.599811 0.164E-03 0.475053 0.106E-02 0.011750 0.266E-04 23826.9908
946 -225.599811 0.164E-03 0.475049 0.106E-02 0.011750 0.265E-04 23839.6771
947 -225.599810 0.164E-03 0.475045 0.106E-02 0.011750 0.265E-04 23863.7941
948 -225.599814 0.163E-03 0.475067 0.106E-02 0.011750 0.265E-04 23875.8438
949 -225.599814 0.163E-03 0.475061 0.106E-02 0.011750 0.265E-04 23883.6847
950 -225.599810 0.163E-03 0.475051 0.105E-02 0.011749 0.264E-04 23891.3075
951 -225.599817 0.163E-03 0.475098 0.105E-02 0.011750 0.264E-04 23909.4995
954 -225.599806 0.162E-03 0.475041 0.105E-02 0.011748 0.263E-04 23923.5936
955 -225.599799 0.162E-03 0.475001 0.105E-02 0.011747 0.263E-04 23941.9456
956 -225.599799 0.162E-03 0.475001 0.105E-02 0.011747 0.263E-04 23950.9242
957 -225.599801 0.162E-03 0.475009 0.105E-02 0.011748 0.263E-04 23954.6518
958 -225.599792 0.162E-03 0.474948 0.105E-02 0.011746 0.263E-04 23975.5663
959 -225.599788 0.162E-03 0.474918 0.105E-02 0.011745 0.262E-04 23996.7406
962 -225.599783 0.161E-03 0.474889 0.104E-02 0.011745 0.262E-04 24009.7413
964 -225.599784 0.162E-03 0.474895 0.104E-02 0.011745 0.262E-04 24023.2518
965 -225.599778 0.161E-03 0.474859 0.104E-02 0.011744 0.262E-04 24042.7155
966 -225.599776 0.161E-03 0.474836 0.104E-02 0.011744 0.262E-04 24066.6754
967 -225.599781 0.161E-03 0.474874 0.104E-02 0.011744 0.261E-04 24069.0891
969 -225.599784 0.161E-03 0.474897 0.104E-02 0.011745 0.261E-04 24082.2710
971 -225.599783 0.161E-03 0.474887 0.104E-02 0.011744 0.260E-04 24095.0344
974 -225.599778 0.160E-03 0.474856 0.104E-02 0.011744 0.260E-04 24127.5424
975 -225.599783 0.160E-03 0.474900 0.104E-02 0.011744 0.259E-04 24129.8435
978 -225.599785 0.160E-03 0.474920 0.103E-02 0.011745 0.259E-04 24143.8135
979 -225.599785 0.160E-03 0.474918 0.103E-02 0.011745 0.259E-04 24155.2450
981 -225.599782 0.159E-03 0.474903 0.103E-02 0.011744 0.258E-04 24168.5014
983 -225.599774 0.159E-03 0.474852 0.103E-02 0.011743 0.258E-04 24179.3585
984 -225.599775 0.159E-03 0.474860 0.103E-02 0.011743 0.257E-04 24196.8398
985 -225.599772 0.159E-03 0.474847 0.103E-02 0.011742 0.257E-04 24222.4926
987 -225.599765 0.159E-03 0.474809 0.103E-02 0.011741 0.257E-04 24250.0878
989 -225.599752 0.159E-03 0.474717 0.103E-02 0.011739 0.257E-04 24253.9736
991 -225.599754 0.158E-03 0.474737 0.103E-02 0.011739 0.257E-04 24265.6601
995 -225.599749 0.158E-03 0.474708 0.102E-02 0.011739 0.256E-04 24282.6680
996 -225.599745 0.158E-03 0.474676 0.102E-02 0.011738 0.256E-04 24300.5803
997 -225.599753 0.158E-03 0.474717 0.102E-02 0.011739 0.256E-04 24309.0163
998 -225.599746 0.158E-03 0.474674 0.102E-02 0.011738 0.256E-04 24316.2261
999 -225.599741 0.158E-03 0.474647 0.102E-02 0.011737 0.256E-04 24324.1397
1001 -225.599743 0.157E-03 0.474653 0.102E-02 0.011738 0.255E-04 24333.4592
1003 -225.599748 0.158E-03 0.474681 0.102E-02 0.011739 0.255E-04 24339.2551
1004 -225.599751 0.157E-03 0.474696 0.102E-02 0.011740 0.255E-04 24350.0760
1005 -225.599754 0.157E-03 0.474708 0.102E-02 0.011740 0.255E-04 24368.7003
1008 -225.599739 0.157E-03 0.474604 0.102E-02 0.011738 0.255E-04 24378.5020
1010 -225.599739 0.157E-03 0.474596 0.102E-02 0.011738 0.254E-04 24384.1134
1011 -225.599744 0.157E-03 0.474635 0.102E-02 0.011739 0.254E-04 24386.2078
1012 -225.599762 0.158E-03 0.474743 0.102E-02 0.011742 0.256E-04 24392.3103
1013 -225.599756 0.158E-03 0.474703 0.102E-02 0.011741 0.256E-04 24411.4264
1014 -225.599751 0.158E-03 0.474672 0.102E-02 0.011740 0.255E-04 24422.7339
1015 -225.599745 0.158E-03 0.474629 0.102E-02 0.011739 0.255E-04 24425.4302
1018 -225.599738 0.157E-03 0.474583 0.102E-02 0.011738 0.255E-04 24435.8112
1019 -225.599738 0.157E-03 0.474588 0.102E-02 0.011738 0.255E-04 24453.6764
1021 -225.599753 0.157E-03 0.474687 0.102E-02 0.011740 0.254E-04 24472.6601
1022 -225.599752 0.157E-03 0.474687 0.102E-02 0.011740 0.254E-04 24477.0225
1023 -225.599751 0.157E-03 0.474692 0.101E-02 0.011740 0.254E-04 24489.9554
1024 -225.599749 0.157E-03 0.474680 0.101E-02 0.011739 0.254E-04 24495.8541
1026 -225.599744 0.156E-03 0.474655 0.101E-02 0.011738 0.253E-04 24511.6302
1027 -225.599744 0.156E-03 0.474653 0.101E-02 0.011738 0.253E-04 24523.3905
1030 -225.599740 0.156E-03 0.474633 0.101E-02 0.011737 0.253E-04 24538.3903
1031 -225.599741 0.156E-03 0.474639 0.101E-02 0.011738 0.253E-04 24551.9138
1032 -225.599743 0.156E-03 0.474662 0.101E-02 0.011738 0.252E-04 24558.2335
1033 -225.599737 0.156E-03 0.474624 0.101E-02 0.011737 0.252E-04 24562.6501
1035 -225.599744 0.156E-03 0.474671 0.101E-02 0.011738 0.252E-04 24582.7398
1037 -225.599751 0.156E-03 0.474717 0.101E-02 0.011739 0.252E-04 24607.7967
1042 -225.599756 0.155E-03 0.474748 0.101E-02 0.011740 0.251E-04 24625.5336
1043 -225.599758 0.155E-03 0.474759 0.100E-02 0.011740 0.251E-04 24644.2955
1044 -225.599760 0.155E-03 0.474771 0.100E-02 0.011741 0.251E-04 24647.3774
1045 -225.599764 0.155E-03 0.474799 0.100E-02 0.011741 0.251E-04 24659.4605
1046 -225.599768 0.155E-03 0.474832 0.100E-02 0.011742 0.251E-04 24668.0071
1047 -225.599767 0.155E-03 0.474829 0.100E-02 0.011742 0.250E-04 24679.8942
1049 -225.599768 0.155E-03 0.474837 0.100E-02 0.011742 0.250E-04 24692.1948
1052 -225.599763 0.154E-03 0.474812 0.998E-03 0.011741 0.250E-04 24711.1769
1054 -225.599752 0.154E-03 0.474735 0.998E-03 0.011739 0.249E-04 24736.5665
1057 -225.599748 0.154E-03 0.474709 0.999E-03 0.011739 0.250E-04 24753.2211
1060 -225.599745 0.154E-03 0.474684 0.996E-03 0.011738 0.249E-04 24766.2061
1061 -225.599746 0.154E-03 0.474693 0.995E-03 0.011738 0.249E-04 24778.6304
1064 -225.599743 0.153E-03 0.474680 0.992E-03 0.011737 0.248E-04 24797.1298
1066 -225.599751 0.153E-03 0.474720 0.992E-03 0.011739 0.248E-04 24815.0491
1068 -225.599769 0.154E-03 0.474839 0.994E-03 0.011742 0.249E-04 24843.9728
1072 -225.599774 0.153E-03 0.474867 0.991E-03 0.011743 0.248E-04 24866.1684
1074 -225.599778 0.153E-03 0.474890 0.990E-03 0.011743 0.248E-04 24884.9346
1076 -225.599775 0.153E-03 0.474875 0.988E-03 0.011743 0.247E-04 24900.2953
1077 -225.599775 0.152E-03 0.474866 0.987E-03 0.011743 0.247E-04 24909.5458
1078 -225.599776 0.152E-03 0.474878 0.986E-03 0.011743 0.247E-04 24930.7111
1080 -225.599777 0.153E-03 0.474881 0.987E-03 0.011743 0.247E-04 24948.9449
1081 -225.599778 0.152E-03 0.474881 0.986E-03 0.011743 0.247E-04 24951.2215
1085 -225.599776 0.152E-03 0.474862 0.984E-03 0.011743 0.246E-04 24969.6096
1088 -225.599776 0.152E-03 0.474854 0.981E-03 0.011743 0.246E-04 24985.3153
1089 -225.599778 0.152E-03 0.474872 0.980E-03 0.011744 0.246E-04 24994.7349
1090 -225.599781 0.151E-03 0.474880 0.980E-03 0.011745 0.245E-04 25007.7831
1091 -225.599778 0.151E-03 0.474859 0.979E-03 0.011744 0.245E-04 25024.5775
1092 -225.599768 0.151E-03 0.474825 0.974E-03 0.011742 0.244E-04 25032.9778
1093 -225.599768 0.151E-03 0.474822 0.973E-03 0.011742 0.244E-04 25034.3830
1096 -225.599769 0.150E-03 0.474830 0.971E-03 0.011742 0.243E-04 25056.5939
1097 -225.599766 0.150E-03 0.474809 0.971E-03 0.011742 0.243E-04 25070.1225
1101 -225.599766 0.150E-03 0.474815 0.968E-03 0.011741 0.243E-04 25081.3057
1103 -225.599768 0.149E-03 0.474825 0.967E-03 0.011742 0.242E-04 25107.7772
1106 -225.599771 0.149E-03 0.474854 0.965E-03 0.011742 0.242E-04 25110.4221
1107 -225.599773 0.149E-03 0.474870 0.964E-03 0.011742 0.241E-04 25119.2301
1110 -225.599765 0.149E-03 0.474820 0.962E-03 0.011741 0.241E-04 25162.9684
1112 -225.599758 0.149E-03 0.474780 0.961E-03 0.011740 0.241E-04 25170.0991
1116 -225.599762 0.148E-03 0.474797 0.958E-03 0.011740 0.240E-04 25177.9128
1117 -225.599759 0.148E-03 0.474783 0.957E-03 0.011740 0.240E-04 25193.3131
1118 -225.599761 0.148E-03 0.474798 0.956E-03 0.011740 0.240E-04 25204.8298
1120 -225.599752 0.148E-03 0.474732 0.956E-03 0.011739 0.239E-04 25230.7374
1122 -225.599752 0.148E-03 0.474730 0.955E-03 0.011739 0.239E-04 25237.8822
1123 -225.599750 0.148E-03 0.474716 0.954E-03 0.011739 0.239E-04 25257.0515
1126 -225.599743 0.147E-03 0.474671 0.952E-03 0.011738 0.239E-04 25264.1501
1127 -225.599741 0.147E-03 0.474652 0.952E-03 0.011737 0.238E-04 25294.2784
1130 -225.599738 0.147E-03 0.474635 0.951E-03 0.011737 0.238E-04 25315.9715
1132 -225.599743 0.147E-03 0.474664 0.950E-03 0.011738 0.238E-04 25330.9362
1134 -225.599742 0.147E-03 0.474660 0.949E-03 0.011737 0.238E-04 25333.6753
1138 -225.599748 0.146E-03 0.474722 0.947E-03 0.011738 0.237E-04 25348.9588
1139 -225.599742 0.146E-03 0.474689 0.947E-03 0.011737 0.237E-04 25390.0755
1147 -225.599740 0.146E-03 0.474677 0.947E-03 0.011737 0.237E-04 25393.5309
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.173637599414094E-002
-------
.. >>>>> [ RES MEM : 17.716648 GB ] [ VIRT MEM : 31.517437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48256.081553 s ] [ CPU TIME: 6037678.581872 s ] <<<<< ..
* Number of generators 20971495
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.716648 GB ] [ VIRT MEM : 31.517437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48256.570574 s ] [ CPU TIME: 6037679.070702 s ] <<<<< ..
* Number of selectors 20971495
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9051058162008282
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.52643361
# PT2 -0.07330506 0.00014618
# rPT2 -0.07245471 0.00014449
#
# E+PT2 -225.59973867 0.00014618
# E+rPT2 -225.59888832 0.00014449
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 5.595675928224620E-003
E = -225.526433607334
Variance = 0.474664474694359 +/- 9.459832142020202E-004
PT norm = 0.108334555863496 +/- 1.092766201703111E-004
PT2 = -7.330506399235798E-002 +/- 1.461832605617099E-004
rPT2 = -7.245470829328222E-002 +/- 1.444875009244073E-004
E+PT2 = -225.599738671326 +/- 1.461832605617099E-004
E+rPT2 = -225.598888315627 +/- 1.444875009244073E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.118046040738
Vee = 238.764841367102
Vecp = 0.000000000000000E+000
T = 225.322421495090
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0811 -225.61224567
-0.0899 -225.60980694
-0.0978 -225.61037128
-0.1057 -225.61085957
-0.1144 -225.61114070
-0.1256 -225.61140248
-0.1439 -225.61202837
=========== ===================
* Number of unique alpha determinants 1101355
* Number of unique beta determinants 1101566
.. >>>>> [ RES MEM : 23.422523 GB ] [ VIRT MEM : 38.929760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49066.530149 s ] [ CPU TIME: 6122875.899247 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) 64.53219082579017
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5264336073 0.005596 0.193E-02
1 -225.5367551115 0.005454 0.238E-03
2 -225.5369593470 0.005481 0.127E-04
3 -225.5369918029 0.005498 0.147E-05
4 -225.5369961957 0.005510 0.298E-06
5 -225.5369971006 0.005507 0.615E-07
6 -225.5369972857 0.005502 0.148E-07
7 -225.5369973306 0.005501 0.403E-08
8 -225.5369973426 0.005501 0.985E-09
9 -225.5369973458 0.005500 0.241E-09
10 -225.5369973465 0.005500 0.572E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.191536 GB ] [ VIRT MEM : 95.304775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55974.164275 s ] [ CPU TIME: 6861840.285818 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.128979 GB ] [ VIRT MEM : 38.586006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55977.843115 s ] [ CPU TIME: 6861843.953425 s ] <<<<< ..
* Energy of state 1 -225.5369973465107
* S^2 of state 1 0.5500085267661320E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.120640 GB ] [ VIRT MEM : 38.586006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56216.955740 s ] [ CPU TIME: 6863683.191141 s ] <<<<< ..
* Number of generators 41942986
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.633610 GB ] [ VIRT MEM : 35.342621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56230.625952 s ] [ CPU TIME: 6864205.379113 s ] <<<<< ..
* Number of selectors 41942986
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5369973465107
.. >>>>> [ RES MEM : 27.976692 GB ] [ VIRT MEM : 42.053566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56253.577000 s ] [ CPU TIME: 6866361.539740 s ] <<<<< ..
* Number of generators 41942986
* Number of comb teeth 100
.. >>>>> [ RES MEM : 27.976692 GB ] [ VIRT MEM : 42.053566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56254.507797 s ] [ CPU TIME: 6866362.470281 s ] <<<<< ..
* Number of selectors 41942986
* pt2_n_tasks_max 638
* Number of tasks 43094432
* Number of fragmented tasks 29638
* Number of threads for PT2 128
* Memory (Gb) 36.65960685990751
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.597916 0.216E-02 0.409100 0.150E-01 0.009410 0.323E-03 2247.6221
4 -225.600836 0.351E-02 0.430290 0.253E-01 0.009837 0.516E-03 2840.9455
5 -225.598701 0.349E-02 0.415431 0.248E-01 0.009526 0.513E-03 3369.6806
6 -225.599493 0.293E-02 0.419373 0.204E-01 0.009682 0.445E-03 3932.3743
7 -225.600011 0.252E-02 0.422866 0.175E-01 0.009762 0.382E-03 4444.7326
8 -225.600727 0.229E-02 0.427587 0.158E-01 0.009877 0.350E-03 5005.6433
9 -225.601085 0.205E-02 0.429882 0.141E-01 0.009927 0.312E-03 5545.4915
10 -225.601856 0.199E-02 0.434345 0.134E-01 0.010062 0.310E-03 5720.5588
11 -225.602128 0.181E-02 0.435942 0.122E-01 0.010103 0.283E-03 5895.3199
12 -225.602042 0.165E-02 0.434598 0.112E-01 0.010105 0.258E-03 6296.8639
13 -225.601998 0.152E-02 0.433580 0.103E-01 0.010116 0.237E-03 6541.4468
14 -225.602490 0.149E-02 0.436707 0.100E-01 0.010191 0.232E-03 6990.5252
15 -225.602415 0.139E-02 0.436152 0.935E-02 0.010179 0.216E-03 7313.9475
17 -225.603218 0.136E-02 0.441214 0.910E-02 0.010307 0.212E-03 7484.2832
18 -225.603048 0.129E-02 0.440101 0.864E-02 0.010281 0.201E-03 7797.8723
19 -225.602872 0.123E-02 0.439180 0.820E-02 0.010249 0.192E-03 8207.4134
20 -225.602816 0.117E-02 0.438750 0.779E-02 0.010240 0.182E-03 8688.1126
21 -225.602478 0.116E-02 0.436696 0.769E-02 0.010185 0.182E-03 8734.1972
22 -225.602782 0.114E-02 0.439038 0.764E-02 0.010225 0.178E-03 8962.6809
23 -225.602709 0.109E-02 0.438868 0.730E-02 0.010206 0.171E-03 9159.4372
24 -225.602579 0.105E-02 0.438114 0.703E-02 0.010183 0.165E-03 9412.5951
25 -225.602214 0.108E-02 0.435709 0.716E-02 0.010126 0.169E-03 9593.1896
26 -225.602451 0.106E-02 0.437132 0.703E-02 0.010165 0.167E-03 9670.1782
27 -225.602358 0.102E-02 0.436687 0.677E-02 0.010149 0.161E-03 10108.0208
28 -225.601939 0.107E-02 0.433919 0.710E-02 0.010083 0.169E-03 10521.6033
29 -225.601686 0.107E-02 0.432081 0.710E-02 0.010045 0.167E-03 10914.2706
30 -225.601479 0.105E-02 0.430552 0.703E-02 0.010017 0.164E-03 11321.9444
31 -225.601618 0.103E-02 0.431668 0.689E-02 0.010035 0.160E-03 11382.8308
32 -225.601701 0.997E-03 0.432111 0.668E-02 0.010050 0.155E-03 11738.2942
33 -225.601751 0.967E-03 0.432304 0.648E-02 0.010061 0.151E-03 11919.4528
34 -225.601725 0.939E-03 0.432436 0.628E-02 0.010050 0.147E-03 12310.5288
35 -225.601837 0.914E-03 0.433046 0.610E-02 0.010069 0.143E-03 12458.0895
36 -225.601774 0.890E-03 0.432447 0.596E-02 0.010064 0.139E-03 12637.8794
37 -225.601698 0.869E-03 0.431672 0.585E-02 0.010058 0.135E-03 12700.4275
38 -225.601589 0.852E-03 0.431107 0.571E-02 0.010038 0.133E-03 12808.8535
39 -225.601543 0.831E-03 0.430807 0.557E-02 0.010030 0.130E-03 12968.5808
40 -225.601672 0.820E-03 0.431912 0.554E-02 0.010046 0.128E-03 13162.6974
41 -225.601524 0.814E-03 0.430905 0.550E-02 0.010023 0.126E-03 13484.2959
42 -225.601858 0.861E-03 0.433049 0.577E-02 0.010076 0.134E-03 13821.3125
43 -225.602123 0.882E-03 0.434910 0.594E-02 0.010116 0.137E-03 14204.4581
44 -225.602228 0.868E-03 0.435559 0.584E-02 0.010132 0.135E-03 14230.3455
45 -225.602401 0.866E-03 0.436711 0.582E-02 0.010159 0.134E-03 14384.2305
46 -225.602253 0.856E-03 0.435653 0.577E-02 0.010139 0.132E-03 14451.8668
47 -225.602299 0.839E-03 0.435780 0.565E-02 0.010150 0.130E-03 14779.0577
48 -225.602237 0.824E-03 0.435357 0.555E-02 0.010140 0.128E-03 14902.7592
49 -225.602249 0.806E-03 0.435357 0.544E-02 0.010143 0.125E-03 15024.1908
50 -225.602507 0.831E-03 0.437010 0.558E-02 0.010184 0.129E-03 15237.5386
51 -225.602422 0.819E-03 0.436510 0.549E-02 0.010170 0.127E-03 15371.9120
52 -225.602491 0.807E-03 0.437182 0.542E-02 0.010175 0.125E-03 15565.6703
53 -225.602580 0.796E-03 0.437706 0.534E-02 0.010191 0.123E-03 15615.1731
54 -225.602423 0.797E-03 0.436548 0.537E-02 0.010170 0.123E-03 15780.6312
55 -225.602468 0.784E-03 0.436949 0.529E-02 0.010173 0.121E-03 15938.8457
56 -225.602462 0.769E-03 0.436991 0.519E-02 0.010170 0.119E-03 15981.1166
57 -225.602299 0.773E-03 0.435902 0.522E-02 0.010145 0.119E-03 15985.7581
58 -225.602181 0.768E-03 0.435124 0.517E-02 0.010128 0.118E-03 16162.7297
59 -225.602135 0.756E-03 0.434653 0.510E-02 0.010124 0.116E-03 16170.2864
60 -225.602168 0.744E-03 0.434879 0.502E-02 0.010130 0.115E-03 16282.1945
61 -225.602024 0.746E-03 0.433837 0.505E-02 0.010109 0.115E-03 16389.9459
62 -225.601974 0.735E-03 0.433428 0.498E-02 0.010103 0.113E-03 16513.1664
63 -225.602057 0.728E-03 0.433870 0.492E-02 0.010119 0.112E-03 16714.2866
64 -225.602077 0.717E-03 0.434092 0.485E-02 0.010120 0.110E-03 16727.8039
65 -225.602038 0.707E-03 0.433859 0.478E-02 0.010114 0.109E-03 16810.9820
66 -225.602227 0.721E-03 0.435285 0.492E-02 0.010139 0.110E-03 16852.4448
67 -225.602201 0.710E-03 0.435088 0.485E-02 0.010135 0.108E-03 16955.2840
68 -225.602326 0.711E-03 0.435870 0.484E-02 0.010155 0.109E-03 17091.1725
69 -225.602218 0.709E-03 0.435149 0.483E-02 0.010138 0.108E-03 17203.8107
70 -225.602352 0.711E-03 0.436307 0.490E-02 0.010153 0.108E-03 17240.7558
71 -225.602367 0.702E-03 0.436474 0.483E-02 0.010155 0.106E-03 17455.4057
72 -225.602330 0.693E-03 0.436233 0.477E-02 0.010149 0.105E-03 17461.3255
73 -225.602272 0.686E-03 0.435839 0.472E-02 0.010140 0.104E-03 17555.0998
74 -225.602435 0.696E-03 0.437030 0.481E-02 0.010163 0.105E-03 17797.6393
75 -225.602436 0.684E-03 0.436979 0.473E-02 0.010163 0.103E-03 17876.7675
76 -225.602404 0.676E-03 0.436603 0.468E-02 0.010162 0.102E-03 17939.9645
77 -225.602450 0.669E-03 0.436955 0.464E-02 0.010167 0.101E-03 18133.7852
78 -225.602405 0.662E-03 0.436731 0.458E-02 0.010159 0.997E-04 18280.2452
79 -225.602405 0.653E-03 0.436824 0.452E-02 0.010157 0.985E-04 18317.3562
80 -225.602448 0.646E-03 0.437109 0.448E-02 0.010164 0.974E-04 18513.2590
81 -225.602498 0.640E-03 0.437446 0.443E-02 0.010171 0.965E-04 18608.9295
82 -225.602507 0.633E-03 0.437426 0.438E-02 0.010174 0.954E-04 18762.5681
83 -225.602415 0.632E-03 0.436764 0.438E-02 0.010161 0.951E-04 18786.1383
84 -225.602411 0.624E-03 0.436751 0.432E-02 0.010160 0.940E-04 18905.4752
85 -225.602531 0.629E-03 0.437523 0.436E-02 0.010179 0.948E-04 18976.0987
86 -225.602459 0.626E-03 0.437050 0.433E-02 0.010168 0.944E-04 19094.0467
87 -225.602445 0.619E-03 0.436900 0.428E-02 0.010168 0.933E-04 19217.9777
88 -225.602394 0.614E-03 0.436610 0.425E-02 0.010158 0.927E-04 19224.1593
89 -225.602327 0.611E-03 0.436150 0.422E-02 0.010148 0.922E-04 19358.2287
90 -225.602308 0.604E-03 0.436042 0.418E-02 0.010145 0.912E-04 19390.5426
91 -225.602290 0.598E-03 0.435995 0.413E-02 0.010141 0.903E-04 19598.4072
92 -225.602322 0.592E-03 0.436222 0.409E-02 0.010145 0.895E-04 19679.8912
93 -225.602271 0.588E-03 0.435875 0.406E-02 0.010137 0.890E-04 19764.5779
94 -225.602193 0.587E-03 0.435433 0.404E-02 0.010124 0.890E-04 19888.5597
95 -225.602212 0.581E-03 0.435505 0.400E-02 0.010128 0.882E-04 19895.7343
96 -225.602095 0.587E-03 0.434641 0.405E-02 0.010112 0.888E-04 20010.9947
97 -225.602062 0.581E-03 0.434479 0.401E-02 0.010105 0.881E-04 20164.4261
98 -225.602046 0.576E-03 0.434455 0.397E-02 0.010101 0.873E-04 20214.9187
100 -225.602123 0.573E-03 0.434932 0.394E-02 0.010113 0.869E-04 20319.6570
101 -225.602181 0.570E-03 0.435329 0.392E-02 0.010122 0.865E-04 20382.4402
102 -225.602135 0.566E-03 0.435015 0.390E-02 0.010114 0.859E-04 20400.3093
103 -225.602159 0.561E-03 0.435189 0.386E-02 0.010118 0.851E-04 20550.9745
104 -225.602174 0.556E-03 0.435320 0.383E-02 0.010119 0.843E-04 20671.7643
105 -225.602103 0.554E-03 0.434815 0.382E-02 0.010109 0.841E-04 20827.7143
106 -225.602056 0.551E-03 0.434414 0.380E-02 0.010103 0.835E-04 20869.7496
107 -225.602060 0.546E-03 0.434429 0.377E-02 0.010104 0.827E-04 20921.0327
108 -225.601970 0.548E-03 0.433794 0.379E-02 0.010091 0.829E-04 20927.6773
109 -225.601980 0.543E-03 0.433772 0.375E-02 0.010094 0.822E-04 21027.3527
110 -225.602031 0.541E-03 0.434181 0.374E-02 0.010100 0.817E-04 21094.7228
111 -225.601979 0.538E-03 0.433863 0.372E-02 0.010092 0.814E-04 21242.5039
112 -225.601995 0.534E-03 0.433965 0.369E-02 0.010094 0.807E-04 21287.9946
113 -225.601999 0.529E-03 0.433978 0.366E-02 0.010094 0.800E-04 21428.4446
114 -225.601962 0.526E-03 0.433726 0.364E-02 0.010089 0.794E-04 21519.9192
115 -225.601899 0.525E-03 0.433337 0.363E-02 0.010079 0.794E-04 21567.6064
116 -225.601907 0.521E-03 0.433424 0.360E-02 0.010079 0.787E-04 21619.1838
117 -225.601858 0.519E-03 0.433020 0.359E-02 0.010074 0.783E-04 21671.7749
118 -225.601803 0.517E-03 0.432620 0.358E-02 0.010066 0.780E-04 21761.6520
119 -225.601764 0.514E-03 0.432355 0.356E-02 0.010059 0.776E-04 21783.4468
120 -225.601790 0.511E-03 0.432526 0.353E-02 0.010064 0.771E-04 21920.1063
121 -225.601818 0.507E-03 0.432676 0.351E-02 0.010068 0.766E-04 21981.3703
122 -225.601801 0.503E-03 0.432605 0.348E-02 0.010064 0.760E-04 22042.5997
123 -225.601765 0.501E-03 0.432339 0.346E-02 0.010059 0.756E-04 22187.2563
124 -225.601779 0.497E-03 0.432500 0.344E-02 0.010060 0.750E-04 22321.0652
125 -225.601735 0.495E-03 0.432268 0.342E-02 0.010052 0.748E-04 22442.4835
126 -225.601743 0.491E-03 0.432424 0.339E-02 0.010051 0.742E-04 22521.6954
127 -225.601674 0.489E-03 0.431935 0.338E-02 0.010042 0.739E-04 22580.6399
128 -225.601645 0.486E-03 0.431800 0.336E-02 0.010036 0.736E-04 22697.2472
129 -225.601659 0.483E-03 0.431813 0.333E-02 0.010040 0.731E-04 22748.5482
130 -225.601623 0.480E-03 0.431516 0.332E-02 0.010036 0.727E-04 22768.3928
131 -225.601553 0.482E-03 0.431029 0.333E-02 0.010026 0.728E-04 22877.6472
132 -225.601506 0.480E-03 0.430666 0.333E-02 0.010019 0.726E-04 22936.4104
133 -225.601583 0.483E-03 0.431237 0.335E-02 0.010029 0.727E-04 22977.7747
134 -225.601579 0.479E-03 0.431169 0.333E-02 0.010030 0.722E-04 23065.0255
135 -225.601575 0.476E-03 0.431153 0.330E-02 0.010029 0.716E-04 23125.4083
136 -225.601583 0.472E-03 0.431208 0.328E-02 0.010030 0.711E-04 23244.7530
137 -225.601624 0.469E-03 0.431546 0.325E-02 0.010035 0.707E-04 23362.3442
138 -225.601619 0.466E-03 0.431587 0.323E-02 0.010032 0.702E-04 23415.4480
140 -225.601656 0.462E-03 0.431834 0.320E-02 0.010038 0.697E-04 23469.9040
141 -225.601695 0.460E-03 0.432074 0.318E-02 0.010044 0.695E-04 23535.2364
142 -225.601627 0.462E-03 0.431567 0.320E-02 0.010035 0.697E-04 23583.4928
143 -225.601647 0.459E-03 0.431740 0.318E-02 0.010037 0.692E-04 23694.7478
144 -225.601630 0.456E-03 0.431663 0.316E-02 0.010034 0.688E-04 23741.8334
145 -225.601603 0.454E-03 0.431425 0.315E-02 0.010031 0.684E-04 23753.2665
146 -225.601550 0.454E-03 0.431066 0.315E-02 0.010023 0.684E-04 23822.5039
147 -225.601496 0.453E-03 0.430675 0.315E-02 0.010015 0.682E-04 23907.4624
148 -225.601542 0.453E-03 0.430923 0.314E-02 0.010024 0.683E-04 23923.0775
149 -225.601616 0.456E-03 0.431347 0.314E-02 0.010037 0.691E-04 24040.1412
150 -225.601571 0.455E-03 0.431009 0.314E-02 0.010031 0.689E-04 24078.7974
151 -225.601508 0.456E-03 0.430556 0.315E-02 0.010022 0.690E-04 24089.4078
152 -225.601479 0.454E-03 0.430363 0.314E-02 0.010017 0.687E-04 24212.3703
153 -225.601479 0.451E-03 0.430347 0.312E-02 0.010018 0.682E-04 24257.7293
154 -225.601503 0.449E-03 0.430528 0.310E-02 0.010021 0.679E-04 24382.3665
155 -225.601502 0.446E-03 0.430529 0.308E-02 0.010021 0.675E-04 24432.0627
156 -225.601481 0.443E-03 0.430374 0.307E-02 0.010018 0.671E-04 24485.5824
157 -225.601516 0.442E-03 0.430559 0.305E-02 0.010024 0.669E-04 24557.0458
158 -225.601430 0.447E-03 0.429973 0.308E-02 0.010011 0.676E-04 24600.1589
159 -225.601455 0.444E-03 0.430140 0.307E-02 0.010015 0.673E-04 24652.4374
160 -225.601475 0.442E-03 0.430216 0.305E-02 0.010019 0.671E-04 24747.1401
161 -225.601487 0.439E-03 0.430293 0.303E-02 0.010022 0.667E-04 24769.6343
162 -225.601480 0.437E-03 0.430280 0.301E-02 0.010020 0.663E-04 24823.1171
163 -225.601451 0.435E-03 0.430099 0.300E-02 0.010015 0.660E-04 24910.1874
165 -225.601419 0.430E-03 0.429959 0.297E-02 0.010009 0.654E-04 25000.8682
167 -225.601385 0.426E-03 0.429703 0.294E-02 0.010005 0.647E-04 25043.5335
168 -225.601378 0.424E-03 0.429658 0.292E-02 0.010004 0.643E-04 25108.9733
169 -225.601463 0.430E-03 0.430242 0.296E-02 0.010016 0.651E-04 25170.5462
170 -225.601470 0.426E-03 0.430312 0.294E-02 0.010017 0.645E-04 25249.8038
171 -225.601486 0.424E-03 0.430424 0.292E-02 0.010020 0.642E-04 25336.3169
172 -225.601542 0.425E-03 0.430800 0.293E-02 0.010028 0.644E-04 25417.1320
173 -225.601501 0.424E-03 0.430531 0.292E-02 0.010021 0.644E-04 25442.6510
174 -225.601504 0.422E-03 0.430515 0.291E-02 0.010023 0.640E-04 25503.5640
175 -225.601513 0.420E-03 0.430537 0.289E-02 0.010025 0.637E-04 25581.0850
176 -225.601493 0.418E-03 0.430448 0.288E-02 0.010021 0.635E-04 25655.1773
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242 -225.601263 0.345E-03 0.428807 0.237E-02 0.009987 0.524E-04 28552.6650
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244 -225.601229 0.343E-03 0.428552 0.236E-02 0.009983 0.521E-04 28635.9301
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252 -225.601202 0.334E-03 0.428361 0.231E-02 0.009978 0.507E-04 28948.6674
253 -225.601217 0.333E-03 0.428478 0.230E-02 0.009980 0.505E-04 28966.9082
254 -225.601228 0.332E-03 0.428534 0.229E-02 0.009982 0.503E-04 29013.2974
255 -225.601198 0.332E-03 0.428374 0.229E-02 0.009977 0.504E-04 29097.4007
256 -225.601245 0.334E-03 0.428634 0.230E-02 0.009985 0.509E-04 29123.2588
257 -225.601244 0.333E-03 0.428595 0.229E-02 0.009986 0.507E-04 29180.1885
258 -225.601264 0.332E-03 0.428718 0.228E-02 0.009989 0.506E-04 29254.2814
259 -225.601249 0.331E-03 0.428610 0.228E-02 0.009987 0.505E-04 29304.7773
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