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6-31g furan
2021-01-02 15:30:56 +01:00
Date: 28/12/2020 12:52:42
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : furan.localized
Task server running : tcp://172.28.1.79:41279
* mo_num 53
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085026 s ] [ CPU TIME: 7.423319 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120281 s ] [ CPU TIME: 9.863228 s ] <<<<< ..
* N_int 1
MO map initialized: 1024596
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.190653 s ] [ CPU TIME: 14.792615 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.217321 s ] [ CPU TIME: 16.655530 s ] <<<<< ..
AO map initialized : 1024596
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019547 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270895 s ] [ CPU TIME: 20.347651 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.274357 s ] [ CPU TIME: 20.585912 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.279690 s ] [ CPU TIME: 20.945061 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.283260 s ] [ CPU TIME: 21.182056 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.287593 s ] [ CPU TIME: 21.482718 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.289032 s ] [ CPU TIME: 21.583893 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021252 GB ] [ VIRT MEM : 5.058784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.529107 s ] [ CPU TIME: 35.964923 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021393 GB ] [ VIRT MEM : 5.058784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.533046 s ] [ CPU TIME: 36.223258 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021420 GB ] [ VIRT MEM : 5.058784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.538941 s ] [ CPU TIME: 36.612027 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021431 GB ] [ VIRT MEM : 5.058784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.542159 s ] [ CPU TIME: 36.825079 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7.19726371765137 MB
Number of AO integrals : 580388
cpu time : 56.1421050000000 s
wall time : 0.912712097167969 s ( x 61.5112971266645 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.030430 GB ] [ VIRT MEM : 5.134060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.223115 s ] [ CPU TIME: 79.060580 s ] <<<<< ..
Buffers : 4.587036 MB / core
Molecular integrals provided:
Size of MO map 18.4139328002930 MB
Number of MO integrals: 947113
cpu time : 84.9447100000000 s
wall time : 1.53543400764465 s ( x 55.3229312214497 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.428020 GB ] [ VIRT MEM : 5.709026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.740103 s ] [ CPU TIME: 162.877795 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.428020 GB ] [ VIRT MEM : 5.709026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.745851 s ] [ CPU TIME: 163.274212 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 41535888
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.737408 GB ] [ VIRT MEM : 6.018600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.008482 s ] [ CPU TIME: 175.966793 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.737408 GB ] [ VIRT MEM : 6.018600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.009150 s ] [ CPU TIME: 175.967258 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.356510 GB ] [ VIRT MEM : 6.637745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.923841 s ] [ CPU TIME: 176.856506 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.356621 GB ] [ VIRT MEM : 6.637745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.018282 s ] [ CPU TIME: 178.454548 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.356621 GB ] [ VIRT MEM : 6.637745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.019087 s ] [ CPU TIME: 178.510817 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.357014 GB ] [ VIRT MEM : 7.256889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.020375 s ] [ CPU TIME: 178.595350 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.358757 GB ] [ VIRT MEM : 7.256889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.021763 s ] [ CPU TIME: 178.691944 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.358757 GB ] [ VIRT MEM : 7.256889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.022523 s ] [ CPU TIME: 178.744948 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.358757 GB ] [ VIRT MEM : 7.256889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.025015 s ] [ CPU TIME: 178.917026 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.358757 GB ] [ VIRT MEM : 7.256889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.025765 s ] [ CPU TIME: 178.969422 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.434662 GB ] [ VIRT MEM : 9.131889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.127184 s ] [ CPU TIME: 186.003611 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.434662 GB ] [ VIRT MEM : 9.131889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.199083 s ] [ CPU TIME: 190.953884 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.436687 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.343571 s ] [ CPU TIME: 200.226950 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.436687 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.345082 s ] [ CPU TIME: 200.333984 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.436920 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.366724 s ] [ CPU TIME: 201.846502 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.437084 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.416094 s ] [ CPU TIME: 205.342547 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.437084 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.436647 s ] [ CPU TIME: 206.797588 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.437084 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.437562 s ] [ CPU TIME: 206.862404 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.437084 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.438885 s ] [ CPU TIME: 206.955951 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.437084 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.440104 s ] [ CPU TIME: 207.042092 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.437084 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.440460 s ] [ CPU TIME: 207.067637 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.437084 GB ] [ VIRT MEM : 9.198109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.441635 s ] [ CPU TIME: 207.150246 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.139153 GB ] [ VIRT MEM : 10.900764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.903338 s ] [ CPU TIME: 222.017014 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.139153 GB ] [ VIRT MEM : 10.900764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.904060 s ] [ CPU TIME: 222.017487 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.139153 GB ] [ VIRT MEM : 10.900764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.906057 s ] [ CPU TIME: 222.018157 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.139397 GB ] [ VIRT MEM : 10.900764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.931370 s ] [ CPU TIME: 222.064800 s ] <<<<< ..
* Energy of state 1 -228.5222359495301
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.139500 GB ] [ VIRT MEM : 12.139309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.492594 s ] [ CPU TIME: 238.431713 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.139500 GB ] [ VIRT MEM : 12.139309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.493496 s ] [ CPU TIME: 238.495647 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.139500 GB ] [ VIRT MEM : 13.068027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.495054 s ] [ CPU TIME: 238.605689 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.139500 GB ] [ VIRT MEM : 13.068027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.495476 s ] [ CPU TIME: 238.635840 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.139500 GB ] [ VIRT MEM : 13.068027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.495854 s ] [ CPU TIME: 238.662590 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5222359495301
* Estimated memory/thread (Gb) 0.1043081283569336E-06
* Number of virtual MOs 0
* Number of active MOs 48
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 3.140793 GB ] [ VIRT MEM : 15.235138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.999891 s ] [ CPU TIME: 254.196749 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.140144 GB ] [ VIRT MEM : 15.235138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.173455 s ] [ CPU TIME: 266.217007 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.140144 GB ] [ VIRT MEM : 15.235138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.558692 s ] [ CPU TIME: 294.471183 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.140171 GB ] [ VIRT MEM : 15.235142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.610323 s ] [ CPU TIME: 296.796491 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.3823022732469839E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.52223595
# PT2 -0.61620117 0.00000000
# rPT2 -0.46058592 0.00000000
#
# E+PT2 -229.13843712 0.00000000
# E+rPT2 -228.98282187 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.522235949530
Variance = 1.36122476191512
PT norm = 0.581260408899340
PT2 = -0.616201166690144
rPT2 = -0.460585920488828
E+PT2 = -229.138437116220 +/- 0.000000000000000E+000
E+rPT2 = -228.982821870019 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.140171 GB ] [ VIRT MEM : 15.235142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.612084 s ] [ CPU TIME: 296.922900 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 = 161.108229778789
Ven = -857.616184774650
Vee = 239.228806629143
Vecp = 0.000000000000000E+000
T = 228.756912417188
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.140999 GB ] [ VIRT MEM : 15.235142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.634056 s ] [ CPU TIME: 298.466338 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.140999 GB ] [ VIRT MEM : 15.235142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.637411 s ] [ CPU TIME: 298.694540 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.140999 GB ] [ VIRT MEM : 15.235142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.641118 s ] [ CPU TIME: 298.946913 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.141449 GB ] [ VIRT MEM : 15.235142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.074590 s ] [ CPU TIME: 341.904842 s ] <<<<< ..
* Energy of state 1 -228.5883185863498
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.141624 GB ] [ VIRT MEM : 15.235142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.713537 s ] [ CPU TIME: 364.931021 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 3.141624 GB ] [ VIRT MEM : 15.235142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.713926 s ] [ CPU TIME: 364.958771 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5883185863498
.. >>>>> [ RES MEM : 4.224735 GB ] [ VIRT MEM : 16.318649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.329437 s ] [ CPU TIME: 392.984797 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 4.224735 GB ] [ VIRT MEM : 16.318649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.329726 s ] [ CPU TIME: 392.985034 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1576246134936809E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -229.0880043972 0.00 1.2295432061 0.2288260207 0.1585
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.224850 GB ] [ VIRT MEM : 16.318649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.912123 s ] [ CPU TIME: 431.928177 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 4.224850 GB ] [ VIRT MEM : 16.318649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.912415 s ] [ CPU TIME: 431.928418 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1365886584758019
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.58831859
# PT2 -0.49968581 0.00000000
# rPT2 -0.40663674 0.00000000
#
# E+PT2 -229.08800440 0.00000000
# E+rPT2 -228.99495533 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.588318586350
Variance = 1.22954320607964
PT norm = 0.478357628474660
PT2 = -0.499685810820149
rPT2 = -0.406636743033331
E+PT2 = -229.088004397170 +/- 0.000000000000000E+000
E+rPT2 = -228.994955329383 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.712981772397
Vee = 239.148745448833
Vecp = 0.000000000000000E+000
T = 228.867687958425
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4606 -229.08641011
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 4.224857 GB ] [ VIRT MEM : 16.318649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.362193 s ] [ CPU TIME: 500.815193 s ] <<<<< ..
* Energy of state 1 -228.6402957396053
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.225037 GB ] [ VIRT MEM : 16.318687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.037725 s ] [ CPU TIME: 526.368743 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 4.225037 GB ] [ VIRT MEM : 16.318687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.038125 s ] [ CPU TIME: 526.397828 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6402957396053
.. >>>>> [ RES MEM : 4.225037 GB ] [ VIRT MEM : 16.318687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.009623 s ] [ CPU TIME: 554.160518 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 4.225037 GB ] [ VIRT MEM : 16.318687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.009924 s ] [ CPU TIME: 554.160768 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1608791574835777E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -229.0690672299 0.00 1.0947929944 0.1907067188 0.1544
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.225067 GB ] [ VIRT MEM : 16.318687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.905050 s ] [ CPU TIME: 593.598732 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 4.225067 GB ] [ VIRT MEM : 16.318687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.905345 s ] [ CPU TIME: 593.598975 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2441324357483733
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64029574
# PT2 -0.42877149 0.00000000
# rPT2 -0.36009832 0.00000000
#
# E+PT2 -229.06906723 0.00000000
# E+rPT2 -229.00039406 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.640295739605
Variance = 1.09479299441169
PT norm = 0.436699803964594
PT2 = -0.428771490324086
rPT2 = -0.360098321073075
E+PT2 = -229.069067229929 +/- 0.000000000000000E+000
E+rPT2 = -229.000394060678 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.738426773072
Vee = 239.062615239475
Vecp = 0.000000000000000E+000
T = 228.927286015202
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4066 -229.04247709
-0.4606 -229.06480333
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 4.225067 GB ] [ VIRT MEM : 16.318687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.109689 s ] [ CPU TIME: 638.514664 s ] <<<<< ..
* Energy of state 1 -228.6863633626103
* S^2 of state 1 0.1545801916525623E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 15
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.225174 GB ] [ VIRT MEM : 16.318733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.797368 s ] [ CPU TIME: 654.615271 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 4.225174 GB ] [ VIRT MEM : 16.318733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.797751 s ] [ CPU TIME: 654.643354 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6863633626103
.. >>>>> [ RES MEM : 4.225174 GB ] [ VIRT MEM : 16.318733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.894115 s ] [ CPU TIME: 682.532673 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 4.225174 GB ] [ VIRT MEM : 16.318733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.894404 s ] [ CPU TIME: 682.532911 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1673882454633713E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -229.0470358814 0.00 0.9632683441 0.1544142577 0.1260
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.225208 GB ] [ VIRT MEM : 16.318733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.207249 s ] [ CPU TIME: 719.855290 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 4.225208 GB ] [ VIRT MEM : 16.318733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.207543 s ] [ CPU TIME: 719.855530 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3419808300546752
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.68636336
# PT2 -0.36067252 0.00000000
# rPT2 -0.31242902 0.00000000
#
# E+PT2 -229.04703588 0.00000000
# E+rPT2 -228.99879239 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.545801916525623E-002
E = -228.686363362610
Variance = 0.963268344141991
PT norm = 0.392955796095425
PT2 = -0.360672518762130
rPT2 = -0.312429023083452
E+PT2 = -229.047035881372 +/- 0.000000000000000E+000
E+rPT2 = -228.998792385694 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.752971644354
Vee = 238.987902721316
Vecp = 0.000000000000000E+000
T = 228.970475781638
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3601 -228.98829486
-0.4066 -229.01259035
-0.4606 -229.03670235
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 4.225349 GB ] [ VIRT MEM : 16.318733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.443624 s ] [ CPU TIME: 777.456865 s ] <<<<< ..
* Energy of state 1 -228.7140521179563
* S^2 of state 1 0.1954795543908402E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 21
* Number of unique alpha determinants 20
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.225475 GB ] [ VIRT MEM : 16.318790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.154550 s ] [ CPU TIME: 799.919606 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 4.225475 GB ] [ VIRT MEM : 16.318790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.154940 s ] [ CPU TIME: 799.947645 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7140521179563
.. >>>>> [ RES MEM : 4.225475 GB ] [ VIRT MEM : 16.318790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.264566 s ] [ CPU TIME: 834.188010 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 4.225475 GB ] [ VIRT MEM : 16.318790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.264856 s ] [ CPU TIME: 834.188249 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1804064214229584E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -229.0347099380 0.00 0.8678363427 0.1359606895 0.2719
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.225513 GB ] [ VIRT MEM : 16.318790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.530686 s ] [ CPU TIME: 886.925045 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 4.225513 GB ] [ VIRT MEM : 16.318790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.531014 s ] [ CPU TIME: 886.925320 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4023831004586446
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.71405212
# PT2 -0.32065782 0.00000000
# rPT2 -0.28227898 0.00000000
#
# E+PT2 -229.03470994 0.00000000
# E+rPT2 -228.99633109 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.954795543908402E-002
E = -228.714052117956
Variance = 0.867836342716446
PT norm = 0.368728476701425
PT2 = -0.320657819997048
rPT2 = -0.282278975806427
E+PT2 = -229.034709937953 +/- 0.000000000000000E+000
E+rPT2 = -228.996331093763 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.747255791864
Vee = 238.934517349072
Vecp = 0.000000000000000E+000
T = 228.990456546046
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3124 -228.97328732
-0.3601 -228.98242446
-0.4066 -229.00065532
-0.4606 -229.02137472
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 4.226414 GB ] [ VIRT MEM : 16.330673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.769002 s ] [ CPU TIME: 944.547362 s ] <<<<< ..
* Energy of state 1 -228.7444542721082
* S^2 of state 1 0.1896797263811636E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 36
* Number of unique alpha determinants 36
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.226681 GB ] [ VIRT MEM : 16.330856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.479928 s ] [ CPU TIME: 967.046913 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 4.226681 GB ] [ VIRT MEM : 16.330856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.480315 s ] [ CPU TIME: 967.076066 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7444542721082
.. >>>>> [ RES MEM : 4.226681 GB ] [ VIRT MEM : 16.330856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.595842 s ] [ CPU TIME: 1001.324530 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 4.226681 GB ] [ VIRT MEM : 16.330856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.596145 s ] [ CPU TIME: 1001.324781 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2064427733421326E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -229.0250655181 0.00 0.7881092556 0.1124312582 0.2875
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.228756 GB ] [ VIRT MEM : 16.330856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.689339 s ] [ CPU TIME: 1052.769243 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 4.228756 GB ] [ VIRT MEM : 16.330856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.689629 s ] [ CPU TIME: 1052.769484 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4663790631278594
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.74445427
# PT2 -0.28061125 0.00000000
# rPT2 -0.25225041 0.00000000
#
# E+PT2 -229.02506552 0.00000000
# E+rPT2 -228.99670469 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.896797263811636E-002
E = -228.744454272108
Variance = 0.788109255615853
PT norm = 0.335307706810081
PT2 = -0.280611245989267
rPT2 = -0.252250414494514
E+PT2 = -229.025065518097 +/- 0.000000000000000E+000
E+rPT2 = -228.996704686603 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.746671906317
Vee = 238.883671252785
Vecp = 0.000000000000000E+000
T = 229.010316602635
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2823 -228.99984300
-0.3124 -228.98747297
-0.3601 -228.98642019
-0.4066 -228.99776242
-0.4606 -229.01390337
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 4.231106 GB ] [ VIRT MEM : 16.330925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.616834 s ] [ CPU TIME: 1103.053938 s ] <<<<< ..
* Energy of state 1 -228.7792808193126
* S^2 of state 1 0.2372584640136797E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 51
* Number of unique alpha determinants 51
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.231174 GB ] [ VIRT MEM : 16.330925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.471261 s ] [ CPU TIME: 1122.194162 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 4.231174 GB ] [ VIRT MEM : 16.330925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.471663 s ] [ CPU TIME: 1122.222794 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7792808193126
.. >>>>> [ RES MEM : 4.231174 GB ] [ VIRT MEM : 16.330925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.453721 s ] [ CPU TIME: 1152.571843 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 4.231174 GB ] [ VIRT MEM : 16.330925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.454024 s ] [ CPU TIME: 1152.572094 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2585154771804809E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
154 -229.0183223513 0.00 0.7095368806 0.0912144350 0.4586
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.231808 GB ] [ VIRT MEM : 16.330925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.911669 s ] [ CPU TIME: 1226.085062 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 4.231808 GB ] [ VIRT MEM : 16.330925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.911976 s ] [ CPU TIME: 1226.085317 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5381897248772369
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.77928082
# PT2 -0.23904153 0.00000000
# rPT2 -0.21906009 0.00000000
#
# E+PT2 -229.01832235 0.00000000
# E+rPT2 -228.99834091 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.372584640136797E-002
E = -228.779280819313
Variance = 0.709536880601033
PT norm = 0.302017276040035
PT2 = -0.239041531938249
rPT2 = -0.219060089626117
E+PT2 = -229.018322351251 +/- 0.000000000000000E+000
E+rPT2 = -228.998340908939 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.762129576447
Vee = 238.836262590509
Vecp = 0.000000000000000E+000
T = 229.038356387836
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2523 -229.00914017
-0.2823 -229.00518836
-0.3124 -228.99685811
-0.3601 -228.99266193
-0.4066 -228.99877214
-0.4606 -229.01054134
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 4.238926 GB ] [ VIRT MEM : 16.336540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.210094 s ] [ CPU TIME: 1285.884996 s ] <<<<< ..
* Energy of state 1 -228.8173881364121
* S^2 of state 1 0.2999381223708358E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 102
* Number of unique alpha determinants 102
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.239086 GB ] [ VIRT MEM : 16.336540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.935381 s ] [ CPU TIME: 1309.310308 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 4.239086 GB ] [ VIRT MEM : 16.336540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.935767 s ] [ CPU TIME: 1309.338473 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8173881364121
.. >>>>> [ RES MEM : 4.239086 GB ] [ VIRT MEM : 16.336540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.050190 s ] [ CPU TIME: 1343.403369 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 4.239086 GB ] [ VIRT MEM : 16.336540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.050482 s ] [ CPU TIME: 1343.403608 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3626608848571777E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
313 -229.0148736391 0.00 0.6170511947 0.0713297570 0.7961
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.239254 GB ] [ VIRT MEM : 16.336540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.612086 s ] [ CPU TIME: 1438.146325 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 4.239254 GB ] [ VIRT MEM : 16.336540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.612379 s ] [ CPU TIME: 1438.146568 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6141441277882330
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.81738814
# PT2 -0.19748550 0.00000000
# rPT2 -0.18433680 0.00000000
#
# E+PT2 -229.01487364 0.00000000
# E+rPT2 -229.00172494 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.999381223708358E-002
E = -228.817388136412
Variance = 0.617051194746653
PT norm = 0.267076313043874
PT2 = -0.197485502731269
rPT2 = -0.184336803344553
E+PT2 = -229.014873639143 +/- 0.000000000000000E+000
E+rPT2 = -229.001724939757 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.794094867990
Vee = 238.794347303284
Vecp = 0.000000000000000E+000
T = 229.074129649505
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2191 -229.01968987
-0.2523 -229.01511848
-0.2823 -229.01119090
-0.3124 -229.00480832
-0.3601 -228.99974346
-0.4066 -229.00228817
-0.4606 -229.01028790
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 4.251343 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.691773 s ] [ CPU TIME: 1497.719458 s ] <<<<< ..
* Energy of state 1 -228.8517591212160
* S^2 of state 1 0.1842309580710883E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 198
* Number of unique alpha determinants 198
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.251373 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.363088 s ] [ CPU TIME: 1517.568124 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 4.251373 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.363476 s ] [ CPU TIME: 1517.596601 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8517591212160
.. >>>>> [ RES MEM : 4.251373 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.346584 s ] [ CPU TIME: 1548.798966 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 4.251373 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.346874 s ] [ CPU TIME: 1548.799205 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5709517002105713E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
408 -229.0101730035 0.626E-02 0.5243321086 0.0538287399 1.0047
630 -229.0146216104 0.00 0.5424142117 0.0549514447 1.3330
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.251503 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.555044 s ] [ CPU TIME: 1681.348612 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 4.251503 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.555339 s ] [ CPU TIME: 1681.348857 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6798097779914881
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.85175912
# PT2 -0.16286249 0.00000000
# rPT2 -0.15437913 0.00000000
#
# E+PT2 -229.01462161 0.00000000
# E+rPT2 -229.00613825 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.842309580710883E-002
E = -228.851759121216
Variance = 0.542414211660980
PT norm = 0.234417244837104
PT2 = -0.162862489217116
rPT2 = -0.154379132839595
E+PT2 = -229.014621610433 +/- 0.000000000000000E+000
E+rPT2 = -229.006138254056 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.833482721002
Vee = 238.767347927830
Vecp = 0.000000000000000E+000
T = 229.106145893167
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1843 -229.02888113
-0.2191 -229.02436848
-0.2523 -229.02017681
-0.2823 -229.01648805
-0.3124 -229.01123583
-0.3601 -229.00621623
-0.4066 -229.00671883
=========== ===================
* Number of unique alpha determinants 334
* Number of unique beta determinants 334
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.252007 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.510106 s ] [ CPU TIME: 1735.243115 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 4.252007 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.511269 s ] [ CPU TIME: 1735.311122 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 4.252007 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.512509 s ] [ CPU TIME: 1735.399838 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 4.252007 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.513317 s ] [ CPU TIME: 1735.457413 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.252007 GB ] [ VIRT MEM : 16.470764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.513681 s ] [ CPU TIME: 1735.483880 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2629097551107407E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8517940282 0.018410 0.125E-01
2 -228.8834611409 0.010794 0.260E-03
3 -228.8838319808 0.010444 0.549E-04
4 -228.8838643472 0.010440 0.258E-05
5 -228.8838683095 0.010370 0.724E-07
6 -228.8838684853 0.010368 0.326E-08
7 -228.8838684923 0.010370 0.920E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.252266 GB ] [ VIRT MEM : 16.473557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.562442 s ] [ CPU TIME: 1738.959965 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.252266 GB ] [ VIRT MEM : 16.473557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.562841 s ] [ CPU TIME: 1738.989215 s ] <<<<< ..
* Energy of state 1 -228.8838684923194
* S^2 of state 1 0.1037047460280267E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.252350 GB ] [ VIRT MEM : 16.473557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.132867 s ] [ CPU TIME: 1759.198389 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 4.252350 GB ] [ VIRT MEM : 16.473557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.133269 s ] [ CPU TIME: 1759.227597 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 48
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8838684923194
.. >>>>> [ RES MEM : 4.252350 GB ] [ VIRT MEM : 16.473557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.119879 s ] [ CPU TIME: 1790.439850 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 4.252350 GB ] [ VIRT MEM : 16.473557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.120186 s ] [ CPU TIME: 1790.440104 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 48
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9876734018325806E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
8 -229.0162445657 0.128E-03 0.4705092401 0.0419212638 1.0037
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.251690 GB ] [ VIRT MEM : 16.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.066599 s ] [ CPU TIME: 1902.226914 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 4.251690 GB ] [ VIRT MEM : 16.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.066893 s ] [ CPU TIME: 1902.227159 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 48
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7390140597536038
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.88386849
# PT2 -0.13242169 0.00010423
# rPT2 -0.12709259 0.00010004
#
# E+PT2 -229.01629019 0.00010423
# E+rPT2 -229.01096108 0.00010004
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.037047460280267E-002
E = -228.883868492319
Variance = 0.470782952602495
PT norm = 0.204770390886760
PT2 = -0.132421693398478
rPT2 = -0.127092585264837
E+PT2 = -229.016290185718 +/- 1.042328237476876E-004
E+rPT2 = -229.010961077584 +/- 1.000381334777583E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.852857751646
Vee = 238.725526407769
Vecp = 0.000000000000000E+000
T = 229.135233072768
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1544 -229.03342435
-0.1843 -229.03129147
-0.2191 -229.02778488
-0.2523 -229.02417562
-0.2823 -229.02086520
-0.3124 -229.01644958
-0.3601 -229.01179718
=========== ===================
* Number of unique alpha determinants 560
* Number of unique beta determinants 560
.. >>>>> [ RES MEM : 4.252415 GB ] [ VIRT MEM : 16.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.001999 s ] [ CPU TIME: 1953.974889 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.4873041063547134E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8838884847 0.010422 0.107E-01
2 -228.9103381203 0.009486 0.193E-03
3 -228.9106849826 0.009505 0.120E-04
4 -228.9107042180 0.009521 0.235E-05
5 -228.9107060917 0.009516 0.159E-06
6 -228.9107063198 0.009516 0.630E-08
7 -228.9107063322 0.009515 0.235E-09
8 -228.9107063327 0.009515 0.151E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.256748 GB ] [ VIRT MEM : 16.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.044711 s ] [ CPU TIME: 1957.042695 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.256748 GB ] [ VIRT MEM : 16.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.045134 s ] [ CPU TIME: 1957.073178 s ] <<<<< ..
* Energy of state 1 -228.9107063326993
* S^2 of state 1 0.9514657138959553E-02
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.256935 GB ] [ VIRT MEM : 16.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.630434 s ] [ CPU TIME: 1978.258234 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 4.256935 GB ] [ VIRT MEM : 16.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.630831 s ] [ CPU TIME: 1978.287231 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 56
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9107063326993
.. >>>>> [ RES MEM : 4.257156 GB ] [ VIRT MEM : 16.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.616763 s ] [ CPU TIME: 2009.508203 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 4.257156 GB ] [ VIRT MEM : 16.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.617056 s ] [ CPU TIME: 2009.508455 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 56
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1820860505104065E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0189225013 0.610E-03 0.4163514966 0.0314551346 1.2966
43 -229.0188608678 0.359E-04 0.4162482436 0.0314374134 2.2979
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.266552 GB ] [ VIRT MEM : 16.486137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.958386 s ] [ CPU TIME: 2212.032472 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 4.266552 GB ] [ VIRT MEM : 16.486137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.958685 s ] [ CPU TIME: 2212.032720 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 56
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7867100458356009
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.91070633
# PT2 -0.10814127 0.00002918
# rPT2 -0.10484510 0.00002829
#
# E+PT2 -229.01884761 0.00002918
# E+rPT2 -229.01555143 0.00002829
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 9.514657138959553E-003
E = -228.910706332699
Variance = 0.416062557870366
PT norm = 0.177309090486288
PT2 = -0.108141273684267
rPT2 = -0.104845099597907
E+PT2 = -229.018847606384 +/- 2.917710192959161E-005
E+rPT2 = -229.015551432297 +/- 2.828777629083330E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.953260006954
Vee = 238.745519223158
Vecp = 0.000000000000000E+000
T = 229.188804672308
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1271 -229.03718427
-0.1544 -229.03529107
-0.1843 -229.03333266
-0.2191 -229.03041305
-0.2523 -229.02729382
-0.2823 -229.02435304
-0.3124 -229.02057429
=========== ===================
* Number of unique alpha determinants 1063
* Number of unique beta determinants 1063
.. >>>>> [ RES MEM : 4.261162 GB ] [ VIRT MEM : 16.477196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.238320 s ] [ CPU TIME: 2270.522966 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.9484231472015381E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9107224760 0.009514 0.803E-02
2 -228.9334722714 0.008091 0.196E-03
3 -228.9337702591 0.008055 0.468E-04
4 -228.9338021315 0.008015 0.212E-05
5 -228.9338052505 0.008016 0.106E-06
6 -228.9338054482 0.008014 0.699E-08
7 -228.9338054631 0.008015 0.328E-09
8 -228.9338054638 0.008015 0.160E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.267757 GB ] [ VIRT MEM : 16.482952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.310893 s ] [ CPU TIME: 2275.735511 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.266418 GB ] [ VIRT MEM : 16.480652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.311568 s ] [ CPU TIME: 2275.784099 s ] <<<<< ..
* Energy of state 1 -228.9338054638263
* S^2 of state 1 0.8015195988509543E-02
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.266426 GB ] [ VIRT MEM : 16.480652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.097546 s ] [ CPU TIME: 2301.832773 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 4.266426 GB ] [ VIRT MEM : 16.480652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.097958 s ] [ CPU TIME: 2301.862175 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9338054638263
.. >>>>> [ RES MEM : 4.265373 GB ] [ VIRT MEM : 16.479561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.219865 s ] [ CPU TIME: 2336.183823 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 4.265373 GB ] [ VIRT MEM : 16.479561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.220185 s ] [ CPU TIME: 2336.184090 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 63
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3487207889556885E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0217552008 0.148E-03 0.3614736236 0.0237927259 2.2197
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.249161 GB ] [ VIRT MEM : 16.396381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.079546 s ] [ CPU TIME: 2532.984457 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 4.249161 GB ] [ VIRT MEM : 16.396381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.079851 s ] [ CPU TIME: 2532.984711 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8269314000941618
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.93380546
# PT2 -0.08781019 0.00006559
# rPT2 -0.08577033 0.00006407
#
# E+PT2 -229.02161565 0.00006559
# E+rPT2 -229.01957579 0.00006407
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 8.015195988509543E-003
E = -228.933805463826
Variance = 0.360330617469312
PT norm = 0.154216800977899
PT2 = -8.781018635310023E-002
rPT2 = -8.577032598277030E-002
E+PT2 = -229.021615650179 +/- 6.558933423722295E-005
E+rPT2 = -229.019575789809 +/- 6.406567178775690E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.940539626062
Vee = 238.695328702836
Vecp = 0.000000000000000E+000
T = 229.203175680611
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1048 -229.03767144
-0.1271 -229.03743472
-0.1544 -229.03621397
-0.1843 -229.03464292
-0.2191 -229.03225250
-0.2523 -229.02959326
-0.2823 -229.02701598
=========== ===================
* Number of unique alpha determinants 1969
* Number of unique beta determinants 1969
.. >>>>> [ RES MEM : 4.248341 GB ] [ VIRT MEM : 16.395172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.024302 s ] [ CPU TIME: 2585.725904 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1846484094858170E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9338201491 0.008018 0.627E-02
2 -228.9529304164 0.006306 0.279E-03
3 -228.9532045914 0.006343 0.523E-04
4 -228.9532534835 0.006334 0.166E-05
5 -228.9532568686 0.006345 0.114E-06
6 -228.9532571198 0.006346 0.107E-07
7 -228.9532571422 0.006347 0.591E-09
8 -228.9532571435 0.006346 0.282E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.261070 GB ] [ VIRT MEM : 16.404907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.157570 s ] [ CPU TIME: 2595.297666 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.258362 GB ] [ VIRT MEM : 16.400318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.158460 s ] [ CPU TIME: 2595.361890 s ] <<<<< ..
* Energy of state 1 -228.9532571435361
* S^2 of state 1 0.6346411260745178E-02
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.258595 GB ] [ VIRT MEM : 16.400620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.851197 s ] [ CPU TIME: 2621.656662 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 4.258595 GB ] [ VIRT MEM : 16.400620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.851611 s ] [ CPU TIME: 2621.686999 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 69
* pt2_n_tasks_max 2
* PT2 Energy denominator -228.9532571435361
.. >>>>> [ RES MEM : 4.259941 GB ] [ VIRT MEM : 16.400620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.839828 s ] [ CPU TIME: 2653.055731 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 4.259941 GB ] [ VIRT MEM : 16.400620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.840161 s ] [ CPU TIME: 2653.056006 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 69
* pt2_n_tasks_max 2
* Number of tasks 10434
* Number of fragmented tasks 194
* Number of threads for PT2 72
* Memory (Gb) 0.6823556423187256E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0249924109 0.728E-03 0.3123467040 0.0181791364 1.9644
20 -229.0248569200 0.199E-03 0.3114015835 0.0181471470 3.0217
39 -229.0247851412 0.104E-03 0.3108388051 0.0181410096 4.0783
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.262711 GB ] [ VIRT MEM : 16.396259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.465052 s ] [ CPU TIME: 3005.707892 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 4.262711 GB ] [ VIRT MEM : 16.396259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.465378 s ] [ CPU TIME: 3005.708165 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 69
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8593816773813840
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.95325714
# PT2 -0.07151372 0.00009604
# rPT2 -0.07023982 0.00009432
#
# E+PT2 -229.02477087 0.00009604
# E+rPT2 -229.02349696 0.00009432
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 6.346411260745178E-003
E = -228.953257143536
Variance = 0.310814945512076
PT norm = 0.134671729953331
PT2 = -7.151372385983658E-002
rPT2 = -7.023982111088721E-002
E+PT2 = -229.024770867396 +/- 9.603515034270840E-005
E+rPT2 = -229.023496964647 +/- 9.432443755341047E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.934511151954
Vee = 238.653172380510
Vecp = 0.000000000000000E+000
T = 229.219851849118
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0858 -229.04123126
-0.1048 -229.03944518
-0.1271 -229.03861577
-0.1544 -229.03742040
-0.1843 -229.03598929
-0.2191 -229.03391221
-0.2523 -229.03157913
=========== ===================
* Number of unique alpha determinants 3636
* Number of unique beta determinants 3636
.. >>>>> [ RES MEM : 4.263981 GB ] [ VIRT MEM : 16.396259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.799235 s ] [ CPU TIME: 3067.749693 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3607549145817757E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9532572857 0.006346 0.495E-02
2 -228.9692064111 0.004645 0.296E-03
3 -228.9694625306 0.004638 0.455E-04
4 -228.9695121330 0.004613 0.145E-05
5 -228.9695154726 0.004596 0.111E-06
6 -228.9695157329 0.004592 0.929E-08
7 -228.9695157562 0.004592 0.725E-09
8 -228.9695157579 0.004591 0.518E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.280262 GB ] [ VIRT MEM : 16.417816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.121761 s ] [ CPU TIME: 3090.908374 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.272152 GB ] [ VIRT MEM : 16.403946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.123404 s ] [ CPU TIME: 3091.026652 s ] <<<<< ..
* Energy of state 1 -228.9695157578976
* S^2 of state 1 0.4591461996088076E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.265457 GB ] [ VIRT MEM : 16.395142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.051349 s ] [ CPU TIME: 3124.984406 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 4.265457 GB ] [ VIRT MEM : 16.395142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.051802 s ] [ CPU TIME: 3125.017125 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 75
* pt2_n_tasks_max 3
* PT2 Energy denominator -228.9695157578976
.. >>>>> [ RES MEM : 4.267174 GB ] [ VIRT MEM : 16.395142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.180114 s ] [ CPU TIME: 3159.558581 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 4.267174 GB ] [ VIRT MEM : 16.395142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.180463 s ] [ CPU TIME: 3159.558876 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 75
* pt2_n_tasks_max 3
* Number of tasks 20882
* Number of fragmented tasks 201
* Number of threads for PT2 72
* Memory (Gb) 0.1349255800247192
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0269696535 0.586E-03 0.2631442008 0.0136456477 2.2720
9 -229.0279272492 0.525E-03 0.2686354862 0.0138192804 3.5428
19 -229.0281068420 0.263E-03 0.2701646006 0.0138400147 4.5871
32 -229.0278591398 0.186E-03 0.2684231742 0.0138064912 5.6025
43 -229.0277779306 0.132E-03 0.2677870034 0.0137967376 6.6864
67 -229.0277885067 0.964E-04 0.2678308538 0.0137994308 7.7210
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.436470 GB ] [ VIRT MEM : 16.559334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.926659 s ] [ CPU TIME: 3772.318605 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 4.436470 GB ] [ VIRT MEM : 16.559334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.927020 s ] [ CPU TIME: 3772.318913 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 75
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8857493657888252
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.96951576
# PT2 -0.05826018 0.00008857
# rPT2 -0.05746726 0.00008736
#
# E+PT2 -229.02777594 0.00008857
# E+rPT2 -229.02698302 0.00008736
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.591461996088076E-003
E = -228.969515757898
Variance = 0.267722254055069
PT norm = 0.117463795616247
PT2 = -5.826018176656507E-002
rPT2 = -5.746726322159623E-002
E+PT2 = -229.027775939664 +/- 8.856860499950843E-005
E+rPT2 = -229.026983021119 +/- 8.736319012992364E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.924608962914
Vee = 238.612999001574
Vecp = 0.000000000000000E+000
T = 229.233864424653
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0702 -229.04266775
-0.0858 -229.04195174
-0.1048 -229.04059092
-0.1271 -229.03966966
-0.1544 -229.03852479
-0.1843 -229.03720254
-0.2191 -229.03535625
=========== ===================
* Number of unique alpha determinants 6410
* Number of unique beta determinants 6398
.. >>>>> [ RES MEM : 4.440609 GB ] [ VIRT MEM : 16.555428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.972995 s ] [ CPU TIME: 3831.500237 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.6994287297129631E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9695161817 0.004592 0.351E-02
2 -228.9816092452 0.003530 0.289E-03
3 -228.9818329208 0.003521 0.362E-04
4 -228.9818793349 0.003502 0.171E-05
5 -228.9818834877 0.003490 0.207E-06
6 -228.9818839197 0.003489 0.213E-07
7 -228.9818839640 0.003489 0.165E-08
8 -228.9818839681 0.003490 0.136E-09
9 -228.9818839684 0.003490 0.127E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.494507 GB ] [ VIRT MEM : 16.614429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.882762 s ] [ CPU TIME: 3896.825211 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.476177 GB ] [ VIRT MEM : 16.586590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.885419 s ] [ CPU TIME: 3897.016368 s ] <<<<< ..
* Energy of state 1 -228.9818839683896
* S^2 of state 1 0.3489701767924276E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.463020 GB ] [ VIRT MEM : 16.569946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.828023 s ] [ CPU TIME: 3935.344181 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 4.463020 GB ] [ VIRT MEM : 16.569946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.828512 s ] [ CPU TIME: 3935.379350 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 80
* pt2_n_tasks_max 5
* PT2 Energy denominator -228.9818839683896
.. >>>>> [ RES MEM : 4.463520 GB ] [ VIRT MEM : 16.569946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.821350 s ] [ CPU TIME: 3967.088581 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 4.463520 GB ] [ VIRT MEM : 16.569946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.821739 s ] [ CPU TIME: 3967.088913 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 80
* pt2_n_tasks_max 5
* Number of tasks 44219
* Number of fragmented tasks 2593
* Number of threads for PT2 72
* Memory (Gb) 0.2683054029941559
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0295646979 0.870E-03 0.2279911599 0.0106935441 3.5306
7 -229.0297956397 0.569E-03 0.2300099659 0.0107122786 4.7324
12 -229.0304308520 0.410E-03 0.2345479663 0.0107994454 5.9383
19 -229.0303268770 0.290E-03 0.2337551312 0.0107883012 7.0632
27 -229.0303218486 0.223E-03 0.2336038091 0.0107913586 8.3132
35 -229.0302828607 0.170E-03 0.2333754936 0.0107853679 9.6370
47 -229.0302331360 0.139E-03 0.2330412400 0.0107775107 11.0141
63 -229.0302421891 0.122E-03 0.2331508534 0.0107776779 12.1157
78 -229.0302360097 0.102E-03 0.2330510338 0.0107781313 13.2666
96 -229.0303832814 0.101E-03 0.2340319307 0.0108007247 14.3080
113 -229.0303970722 0.912E-04 0.2341549359 0.0108023153 15.3201
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.701759 GB ] [ VIRT MEM : 16.763840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.559533 s ] [ CPU TIME: 5149.145762 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 4.701759 GB ] [ VIRT MEM : 16.763840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.559936 s ] [ CPU TIME: 5149.146109 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 80
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9049725128502368
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98188397
# PT2 -0.04860163 0.00008181
# rPT2 -0.04808158 0.00008094
#
# E+PT2 -229.03048560 0.00008181
# E+rPT2 -229.02996555 0.00008094
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.489701767924276E-003
E = -228.981883968390
Variance = 0.234764263232965
PT norm = 0.104000072351515
PT2 = -4.860162874562295E-002
rPT2 = -4.808157767787362E-002
E+PT2 = -229.030485597135 +/- 8.181048314148418E-005
E+rPT2 = -229.029965546067 +/- 8.093508801154939E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.891648098778
Vee = 238.553002374961
Vecp = 0.000000000000000E+000
T = 229.248531976638
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0575 -229.04524461
-0.0702 -229.04385611
-0.0858 -229.04291856
-0.1048 -229.04165842
-0.1271 -229.04069183
-0.1544 -229.03957461
-0.1843 -229.03832514
=========== ===================
* Number of unique alpha determinants 11261
* Number of unique beta determinants 11273
.. >>>>> [ RES MEM : 4.707291 GB ] [ VIRT MEM : 16.766293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.751671 s ] [ CPU TIME: 5219.360294 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1360215023159981
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9818841377 0.003490 0.240E-02
2 -228.9908166525 0.003035 0.203E-03
3 -228.9909779831 0.003037 0.246E-04
4 -228.9910098423 0.003034 0.110E-05
5 -228.9910127116 0.003025 0.134E-06
6 -228.9910130191 0.003025 0.165E-07
7 -228.9910130540 0.003025 0.155E-08
8 -228.9910130577 0.003025 0.162E-09
9 -228.9910130581 0.003025 0.188E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.808617 GB ] [ VIRT MEM : 16.886524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.107096 s ] [ CPU TIME: 5388.523363 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.772076 GB ] [ VIRT MEM : 16.830853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.111740 s ] [ CPU TIME: 5388.857873 s ] <<<<< ..
* Energy of state 1 -228.9910130580814
* S^2 of state 1 0.3025308256991632E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.733418 GB ] [ VIRT MEM : 16.788834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.370306 s ] [ CPU TIME: 5442.452169 s ] <<<<< ..
* Number of generators 81916
.. >>>>> [ RES MEM : 4.733418 GB ] [ VIRT MEM : 16.788834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.370892 s ] [ CPU TIME: 5442.494747 s ] <<<<< ..
* Number of selectors 81916
* Number of comb teeth 84
* pt2_n_tasks_max 9
* PT2 Energy denominator -228.9910130580814
.. >>>>> [ RES MEM : 4.733509 GB ] [ VIRT MEM : 16.788834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.375139 s ] [ CPU TIME: 5474.863962 s ] <<<<< ..
* Number of generators 81916
.. >>>>> [ RES MEM : 4.733509 GB ] [ VIRT MEM : 16.788834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.375624 s ] [ CPU TIME: 5474.864392 s ] <<<<< ..
* Number of selectors 81916
* Number of comb teeth 84
* pt2_n_tasks_max 9
* Number of tasks 89302
* Number of fragmented tasks 3000
* Number of threads for PT2 72
* Memory (Gb) 0.5350647617876529
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0337714406 0.209E-02 0.2178368994 0.0089628487 5.8648
5 -229.0327522982 0.126E-02 0.2116175752 0.0087908593 7.3198
8 -229.0327670272 0.722E-03 0.2109303548 0.0088169854 8.8900
13 -229.0323607355 0.461E-03 0.2084169797 0.0087458143 10.1878
18 -229.0321087592 0.354E-03 0.2064503419 0.0087149166 11.3956
22 -229.0320508696 0.310E-03 0.2060470474 0.0087078537 12.4500
27 -229.0323726054 0.320E-03 0.2083557140 0.0087520366 13.5641
31 -229.0323521294 0.288E-03 0.2082022672 0.0087489456 14.9268
39 -229.0321004561 0.260E-03 0.2064239460 0.0087120267 16.1135
43 -229.0320377151 0.253E-03 0.2060201273 0.0087020238 17.4664
51 -229.0320650906 0.223E-03 0.2062533428 0.0087043409 18.5989
58 -229.0320634811 0.198E-03 0.2062245529 0.0087050952 19.6357
71 -229.0321828543 0.190E-03 0.2069709946 0.0087248357 20.7891
84 -229.0320681542 0.152E-03 0.2060198271 0.0087122672 21.8081
87 -229.0320542962 0.148E-03 0.2059421478 0.0087099876 22.8679
100 -229.0319848917 0.124E-03 0.2053589853 0.0087029995 24.0144
113 -229.0320033608 0.113E-03 0.2055330757 0.0087047237 25.1503
125 -229.0319816460 0.107E-03 0.2054001841 0.0087013220 26.5623
136 -229.0319859000 0.101E-03 0.2054088872 0.0087025163 27.6304
147 -229.0319658945 0.100E-03 0.2052756064 0.0086997928 28.7603
163 -229.0319956798 0.903E-04 0.2054749956 0.0087045156 29.9019
177 -229.0320308981 0.864E-04 0.2057479401 0.0087091157 31.3543
194 -229.0320533586 0.826E-04 0.2058919642 0.0087128755 32.4611
213 -229.0321114192 0.754E-04 0.2062372459 0.0087229420 33.4780
231 -229.0320921978 0.694E-04 0.2061116680 0.0087196852 34.8342
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.099869 GB ] [ VIRT MEM : 17.089958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.918493 s ] [ CPU TIME: 8035.343405 s ] <<<<< ..
* Number of generators 81916
.. >>>>> [ RES MEM : 5.099869 GB ] [ VIRT MEM : 17.089958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.919005 s ] [ CPU TIME: 8035.343860 s ] <<<<< ..
* Number of selectors 81916
* Number of comb teeth 84
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9198425417271242
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.99101306
# PT2 -0.04105223 0.00006488
# rPT2 -0.04069759 0.00006432
#
# E+PT2 -229.03206529 0.00006488
# E+rPT2 -229.03171065 0.00006432
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.025308256991632E-003
E = -228.991013058081
Variance = 0.205980963652713
PT norm = 9.334851477307529E-002
PT2 = -4.105222737860322E-002
rPT2 = -4.069759080216040E-002
E+PT2 = -229.032065285460 +/- 6.488262140257998E-005
E+rPT2 = -229.031710648884 +/- 6.432212195604228E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.888465579783
Vee = 238.526884121907
Vecp = 0.000000000000000E+000
T = 229.262338621006
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0481 -229.04132896
-0.0575 -229.04337359
-0.0702 -229.04331713
-0.0858 -229.04285212
-0.1048 -229.04193739
-0.1271 -229.04112323
-0.1544 -229.04014211
=========== ===================
* Number of unique beta determinants 21040
* Number of unique alpha determinants 20852
.. >>>>> [ RES MEM : 5.146893 GB ] [ VIRT MEM : 17.129112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.027678 s ] [ CPU TIME: 8160.865280 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2682778872549534
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9910131835 0.003025 0.153E-02
2 -228.9970978828 0.002958 0.125E-03
3 -228.9972100457 0.002971 0.185E-04
4 -228.9972328852 0.002978 0.106E-05
5 -228.9972357014 0.002972 0.153E-06
6 -228.9972360467 0.002971 0.213E-07
7 -228.9972360898 0.002972 0.212E-08
8 -228.9972360948 0.002972 0.244E-09
9 -228.9972360953 0.002972 0.269E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.281010 GB ] [ VIRT MEM : 17.301384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.097586 s ] [ CPU TIME: 8630.638548 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.207863 GB ] [ VIRT MEM : 17.190536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.106664 s ] [ CPU TIME: 8631.291000 s ] <<<<< ..
* Energy of state 1 -228.9972360953381
* S^2 of state 1 0.2972037957979116E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.133236 GB ] [ VIRT MEM : 17.109444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.205993 s ] [ CPU TIME: 8701.574598 s ] <<<<< ..
* Number of generators 163836
.. >>>>> [ RES MEM : 5.133236 GB ] [ VIRT MEM : 17.109444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.206785 s ] [ CPU TIME: 8701.631970 s ] <<<<< ..
* Number of selectors 163836
* Number of comb teeth 87
* pt2_n_tasks_max 17
* PT2 Energy denominator -228.9972360953381
.. >>>>> [ RES MEM : 5.135498 GB ] [ VIRT MEM : 17.109444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.380957 s ] [ CPU TIME: 8738.304243 s ] <<<<< ..
* Number of generators 163836
.. >>>>> [ RES MEM : 5.135498 GB ] [ VIRT MEM : 17.109444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.381648 s ] [ CPU TIME: 8738.304874 s ] <<<<< ..
* Number of selectors 163836
* Number of comb teeth 87
* pt2_n_tasks_max 17
* Number of tasks 177805
* Number of fragmented tasks 3664
* Number of threads for PT2 72
* Memory (Gb) 1.068583547025919
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0336749484 0.101E-02 0.1886658702 0.0074567197 10.8196
4 -229.0340124701 0.752E-03 0.1911286808 0.0075042657 13.1718
6 -229.0339803638 0.861E-03 0.1900922639 0.0075204566 14.3826
8 -229.0338426479 0.656E-03 0.1892391946 0.0074925997 15.8729
11 -229.0339937670 0.495E-03 0.1906105684 0.0075009084 17.6369
14 -229.0337369477 0.458E-03 0.1889080837 0.0074625769 20.0013
20 -229.0335624527 0.461E-03 0.1877907416 0.0074359403 21.5540
25 -229.0336044961 0.388E-03 0.1881330429 0.0074426354 23.3578
29 -229.0336343193 0.322E-03 0.1885476572 0.0074411063 24.4928
31 -229.0335546135 0.304E-03 0.1880101011 0.0074277760 25.6201
34 -229.0336376362 0.274E-03 0.1886328837 0.0074390233 27.6348
41 -229.0335941396 0.231E-03 0.1881591853 0.0074361104 29.1665
43 -229.0336105849 0.221E-03 0.1883501685 0.0074363968 30.2078
48 -229.0335047671 0.211E-03 0.1875756541 0.0074219162 31.6348
52 -229.0334720506 0.200E-03 0.1872708261 0.0074188486 32.8468
62 -229.0334025245 0.181E-03 0.1865830119 0.0074140310 33.9356
69 -229.0335840796 0.191E-03 0.1878440846 0.0074413547 35.6279
78 -229.0335205831 0.182E-03 0.1874332079 0.0074306291 37.1125
80 -229.0335012309 0.178E-03 0.1873285648 0.0074268834 38.4095
89 -229.0334321241 0.168E-03 0.1869753332 0.0074131686 39.8948
100 -229.0335406298 0.161E-03 0.1876499577 0.0074312464 41.2588
105 -229.0334741672 0.158E-03 0.1871807438 0.0074218847 42.3118
115 -229.0335124704 0.147E-03 0.1874643355 0.0074267520 43.6437
126 -229.0334751781 0.138E-03 0.1872274112 0.0074203299 45.3554
134 -229.0334325110 0.133E-03 0.1869179649 0.0074143493 46.9418
143 -229.0333977268 0.122E-03 0.1866895147 0.0074091016 47.9680
153 -229.0333235936 0.122E-03 0.1861590706 0.0073987992 49.4239
155 -229.0333018279 0.116E-03 0.1860129906 0.0073956105 50.9148
169 -229.0333459327 0.109E-03 0.1862909911 0.0074027487 52.1814
175 -229.0333494642 0.106E-03 0.1863369108 0.0074027089 53.2128
188 -229.0333146009 0.100E-03 0.1860801732 0.0073979267 54.7918
201 -229.0333526865 0.924E-04 0.1863690183 0.0074029511 56.2948
215 -229.0333605324 0.911E-04 0.1864518104 0.0074036731 57.7166
228 -229.0333355433 0.874E-04 0.1862741405 0.0074000254 59.1779
244 -229.0333815627 0.785E-04 0.1865750526 0.0074073030 60.3813
248 -229.0333931808 0.776E-04 0.1866521230 0.0074090642 61.4082
267 -229.0333977214 0.709E-04 0.1867419426 0.0074083374 62.4668
281 -229.0333959364 0.691E-04 0.1867329843 0.0074079364 63.5149
284 -229.0333955532 0.685E-04 0.1867270883 0.0074079768 64.8849
299 -229.0334149945 0.646E-04 0.1868530663 0.0074109826 66.1638
312 -229.0333908974 0.593E-04 0.1867215611 0.0074066530 67.2430
317 -229.0333975319 0.593E-04 0.1867680713 0.0074076284 68.4443
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.698654 GB ] [ VIRT MEM : 17.559917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.851244 s ] [ CPU TIME: 13656.769110 s ] <<<<< ..
* Number of generators 163836
.. >>>>> [ RES MEM : 5.698654 GB ] [ VIRT MEM : 17.559917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.851939 s ] [ CPU TIME: 13656.769745 s ] <<<<< ..
* Number of selectors 163836
* Number of comb teeth 87
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9294870599695249
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.99723610
# PT2 -0.03616747 0.00005822
# rPT2 -0.03590149 0.00005779
#
# E+PT2 -229.03340357 0.00005822
# E+rPT2 -229.03313758 0.00005779
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.972037957979116E-003
E = -228.997236095338
Variance = 0.186801518282000
PT norm = 8.607415501702483E-002
PT2 = -3.616747329562994E-002
rPT2 = -3.590148778318909E-002
E+PT2 = -229.033403568634 +/- 5.821923024219065E-005
E+rPT2 = -229.033137583121 +/- 5.779107006458290E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.877975809578
Vee = 238.503025507533
Vecp = 0.000000000000000E+000
T = 229.269484427919
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0407 -229.04381898
-0.0481 -229.04234333
-0.0575 -229.04326353
-0.0702 -229.04326436
-0.0858 -229.04292348
-0.1048 -229.04217775
-0.1271 -229.04146205
=========== ===================
* Number of unique beta determinants 39482
* Number of unique alpha determinants 39561
.. >>>>> [ RES MEM : 5.760201 GB ] [ VIRT MEM : 17.606293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.665778 s ] [ CPU TIME: 13841.815525 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5303415134549141
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9972361177 0.002972 0.888E-03
2 -229.0010250182 0.003119 0.628E-04
3 -229.0010924609 0.003125 0.122E-04
4 -229.0011058233 0.003129 0.763E-06
5 -229.0011077651 0.003120 0.137E-06
6 -229.0011080749 0.003117 0.204E-07
7 -229.0011081229 0.003118 0.257E-08
8 -229.0011081292 0.003119 0.329E-09
9 -229.0011081300 0.003119 0.463E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.793270 GB ] [ VIRT MEM : 17.702606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 347.350633 s ] [ CPU TIME: 14838.058057 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.500301 GB ] [ VIRT MEM : 17.334919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 347.393007 s ] [ CPU TIME: 14841.101721 s ] <<<<< ..
* Energy of state 1 -229.0011081300453
* S^2 of state 1 0.3118629701111814E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.426929 GB ] [ VIRT MEM : 17.253796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.697047 s ] [ CPU TIME: 14919.672719 s ] <<<<< ..
* Number of generators 327666
.. >>>>> [ RES MEM : 5.426929 GB ] [ VIRT MEM : 17.253796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.698163 s ] [ CPU TIME: 14919.753301 s ] <<<<< ..
* Number of selectors 327666
* Number of comb teeth 89
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.0011081300453
.. >>>>> [ RES MEM : 5.451336 GB ] [ VIRT MEM : 17.273815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351.933680 s ] [ CPU TIME: 14960.316855 s ] <<<<< ..
* Number of generators 327666
.. >>>>> [ RES MEM : 5.451336 GB ] [ VIRT MEM : 17.273815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351.934738 s ] [ CPU TIME: 14960.317853 s ] <<<<< ..
* Number of selectors 327666
* Number of comb teeth 89
* pt2_n_tasks_max 33
* Number of tasks 349722
* Number of fragmented tasks 3834
* Number of threads for PT2 72
* Memory (Gb) 2.135620727464557
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0363089939 0.118E-02 0.1885727741 0.0069379797 21.9328
4 -229.0356818884 0.107E-02 0.1843901914 0.0068455464 26.6337
7 -229.0348107934 0.930E-03 0.1785630009 0.0067135017 28.5906
8 -229.0344935000 0.881E-03 0.1762103053 0.0066735669 29.8296
12 -229.0343042302 0.619E-03 0.1747418074 0.0066463238 33.0819
14 -229.0342367124 0.537E-03 0.1739642773 0.0066445783 34.6956
18 -229.0341492106 0.410E-03 0.1736237007 0.0066239604 36.3308
19 -229.0341328830 0.393E-03 0.1734811972 0.0066237224 38.9076
22 -229.0339846851 0.357E-03 0.1728337601 0.0065916615 40.4546
24 -229.0339150162 0.340E-03 0.1723089928 0.0065832990 41.6366
27 -229.0339609091 0.313E-03 0.1726778653 0.0065895398 43.0836
28 -229.0340188165 0.308E-03 0.1729326754 0.0066019345 44.0860
29 -229.0339067382 0.316E-03 0.1721515516 0.0065857533 47.4535
34 -229.0340025514 0.289E-03 0.1726734479 0.0066036814 48.6547
40 -229.0338669865 0.261E-03 0.1716211909 0.0065876599 50.2872
42 -229.0338019035 0.253E-03 0.1711650913 0.0065777870 51.4426
43 -229.0338229649 0.248E-03 0.1713391157 0.0065799293 52.9598
47 -229.0338063262 0.242E-03 0.1713314326 0.0065745369 55.6480
50 -229.0338683188 0.231E-03 0.1717476905 0.0065846553 57.0626
58 -229.0338705409 0.196E-03 0.1717707759 0.0065845653 62.3611
69 -229.0339512716 0.186E-03 0.1722474642 0.0065984480 63.6346
78 -229.0340029454 0.173E-03 0.1726604769 0.0066056260 64.7683
82 -229.0339873637 0.168E-03 0.1725887032 0.0066022886 67.9008
86 -229.0340088122 0.167E-03 0.1727318468 0.0066057432 69.0639
94 -229.0340205925 0.146E-03 0.1727526641 0.0066099939 71.3331
104 -229.0340263456 0.141E-03 0.1727511634 0.0066120229 73.0645
105 -229.0340098822 0.140E-03 0.1726452414 0.0066092769 75.1336
120 -229.0340321018 0.130E-03 0.1727223947 0.0066148836 76.4621
123 -229.0340173924 0.128E-03 0.1726634838 0.0066117282 78.4014
125 -229.0340158838 0.126E-03 0.1726770331 0.0066110659 80.2543
134 -229.0340584983 0.120E-03 0.1729817822 0.0066170660 81.5295
141 -229.0340671828 0.116E-03 0.1730471048 0.0066182119 82.7266
146 -229.0340748349 0.112E-03 0.1730628507 0.0066201681 83.7888
149 -229.0341198912 0.114E-03 0.1733595352 0.0066271937 85.2390
154 -229.0341756109 0.109E-03 0.1738163424 0.0066337133 86.5616
158 -229.0341588741 0.107E-03 0.1736969059 0.0066313384 88.0239
165 -229.0341830358 0.102E-03 0.1738550938 0.0066351565 89.8676
170 -229.0341722013 0.101E-03 0.1737831447 0.0066335956 91.6416
181 -229.0341424593 0.960E-04 0.1735570062 0.0066298264 93.0152
190 -229.0341465439 0.939E-04 0.1735879007 0.0066304599 94.7036
197 -229.0341278330 0.923E-04 0.1734560436 0.0066277850 96.1018
198 -229.0341332750 0.920E-04 0.1734934574 0.0066285988 97.4546
203 -229.0341466270 0.878E-04 0.1736209178 0.0066299944 98.5136
215 -229.0341247698 0.858E-04 0.1734620749 0.0066269783 99.7296
229 -229.0341334316 0.838E-04 0.1735320037 0.0066280040 102.9966
241 -229.0341040522 0.818E-04 0.1733853513 0.0066222404 104.1836
251 -229.0341183325 0.778E-04 0.1734564833 0.0066248819 105.7858
263 -229.0341156619 0.738E-04 0.1734431100 0.0066242906 106.9688
267 -229.0341206782 0.737E-04 0.1734813645 0.0066249777 109.1396
281 -229.0341315324 0.703E-04 0.1735627904 0.0066264872 110.9691
292 -229.0341232420 0.693E-04 0.1735254015 0.0066247336 112.4018
302 -229.0341325444 0.660E-04 0.1735605364 0.0066267591 113.8984
303 -229.0341398487 0.662E-04 0.1736073629 0.0066279571 115.0226
310 -229.0341278311 0.656E-04 0.1735282145 0.0066260555 116.3023
317 -229.0341348891 0.650E-04 0.1735883041 0.0066268030 119.0857
346 -229.0341591450 0.603E-04 0.1737044926 0.0066315358 120.1421
359 -229.0341710213 0.567E-04 0.1738102583 0.0066327716 121.8696
361 -229.0341665273 0.565E-04 0.1737751688 0.0066321843 123.9156
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.791508 GB ] [ VIRT MEM : 17.538139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.990361 s ] [ CPU TIME: 24048.722103 s ] <<<<< ..
* Number of generators 327666
.. >>>>> [ RES MEM : 5.791508 GB ] [ VIRT MEM : 17.538139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.991432 s ] [ CPU TIME: 24048.723116 s ] <<<<< ..
* Number of selectors 327666
* Number of comb teeth 89
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9356418856968334
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.00110813
# PT2 -0.03303611 0.00005273
# rPT2 -0.03281856 0.00005239
#
# E+PT2 -229.03414424 0.00005273
# E+rPT2 -229.03392669 0.00005239
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.118629701111814E-003
E = -229.001108130045
Variance = 0.173616262159854
PT norm = 8.141785200073880E-002
PT2 = -3.303610881147006E-002
rPT2 = -3.281855896131006E-002
E+PT2 = -229.034144238857 +/- 5.273462888145747E-005
E+rPT2 = -229.033926689007 +/- 5.238736005882237E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.865988611974
Vee = 238.483188194260
Vecp = 0.000000000000000E+000
T = 229.273462508879
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0359 -229.04232692
-0.0407 -229.04323469
-0.0481 -229.04248248
-0.0575 -229.04313063
-0.0702 -229.04317716
-0.0858 -229.04292167
-0.1048 -229.04229730
=========== ===================
* Number of unique beta determinants 75375
* Number of unique alpha determinants 74532
.. >>>>> [ RES MEM : 5.851536 GB ] [ VIRT MEM : 17.561344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491.604984 s ] [ CPU TIME: 24422.000457 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.051499813795090
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0011081386 0.003119 0.435E-03
2 -229.0031191631 0.003325 0.238E-04
3 -229.0031541141 0.003337 0.634E-05
4 -229.0031600262 0.003346 0.394E-06
5 -229.0031610517 0.003344 0.727E-07
6 -229.0031612271 0.003343 0.125E-07
7 -229.0031612555 0.003344 0.175E-08
8 -229.0031612600 0.003344 0.290E-09
9 -229.0031612607 0.003344 0.414E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.442314 GB ] [ VIRT MEM : 18.302952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.807569 s ] [ CPU TIME: 26918.951834 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.856422 GB ] [ VIRT MEM : 17.569054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.888540 s ] [ CPU TIME: 26924.707937 s ] <<<<< ..
* Energy of state 1 -229.0031612607074
* S^2 of state 1 0.3344054688598087E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.740013 GB ] [ VIRT MEM : 17.448914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 554.632330 s ] [ CPU TIME: 27035.151261 s ] <<<<< ..
* Number of generators 655327
.. >>>>> [ RES MEM : 5.740013 GB ] [ VIRT MEM : 17.448914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 554.634195 s ] [ CPU TIME: 27035.285664 s ] <<<<< ..
* Number of selectors 655327
* Number of comb teeth 91
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.0031612607074
.. >>>>> [ RES MEM : 5.816360 GB ] [ VIRT MEM : 17.516632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.901432 s ] [ CPU TIME: 27081.997603 s ] <<<<< ..
* Number of generators 655327
.. >>>>> [ RES MEM : 5.816360 GB ] [ VIRT MEM : 17.516632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.903136 s ] [ CPU TIME: 27081.999243 s ] <<<<< ..
* Number of selectors 655327
* Number of comb teeth 91
* pt2_n_tasks_max 66
* Number of tasks 698820
* Number of fragmented tasks 4233
* Number of threads for PT2 72
* Memory (Gb) 2.605946851111948
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0356523845 0.190E-02 0.1754542393 0.0063574876 44.6825
4 -229.0348123761 0.158E-02 0.1697465708 0.0062323755 47.8345
5 -229.0352072309 0.124E-02 0.1723894928 0.0062944976 54.6605
6 -229.0346033393 0.117E-02 0.1678718764 0.0062170109 57.1364
8 -229.0340493556 0.937E-03 0.1643249178 0.0061276153 60.1394
9 -229.0340268218 0.819E-03 0.1638348494 0.0061356370 64.9836
14 -229.0342804730 0.551E-03 0.1653294314 0.0061804838 70.9284
19 -229.0342987033 0.440E-03 0.1651989620 0.0061925204 74.3475
20 -229.0343353222 0.417E-03 0.1653841100 0.0061983508 76.0590
22 -229.0345272056 0.395E-03 0.1665786216 0.0062297789 78.5175
23 -229.0345119894 0.378E-03 0.1664504594 0.0062274448 79.7633
26 -229.0346102147 0.340E-03 0.1671009126 0.0062417470 88.4835
28 -229.0345882492 0.315E-03 0.1669867741 0.0062377196 96.2624
37 -229.0344578789 0.283E-03 0.1660706312 0.0062196116 98.4224
40 -229.0344796394 0.281E-03 0.1662307349 0.0062224725 102.0005
43 -229.0345017496 0.265E-03 0.1664286956 0.0062241063 104.2005
44 -229.0344963745 0.262E-03 0.1663987153 0.0062229360 106.1005
45 -229.0344581489 0.258E-03 0.1661416491 0.0062167610 107.6434
46 -229.0344053260 0.258E-03 0.1657563707 0.0062092558 110.5604
52 -229.0343602064 0.243E-03 0.1654144473 0.0062035712 113.0262
54 -229.0343885830 0.235E-03 0.1656160367 0.0062074377 114.1764
56 -229.0343322239 0.230E-03 0.1652001789 0.0061996619 116.1585
58 -229.0342902426 0.224E-03 0.1649120247 0.0061932701 122.9679
71 -229.0344009154 0.186E-03 0.1656109613 0.0062114844 128.4234
78 -229.0343889220 0.184E-03 0.1654336366 0.0062118786 130.0614
82 -229.0344434611 0.179E-03 0.1657464517 0.0062212787 133.2784
87 -229.0344842258 0.185E-03 0.1660422866 0.0062271114 134.3055
93 -229.0344941037 0.177E-03 0.1661354542 0.0062283308 143.0915
107 -229.0345038408 0.164E-03 0.1662127827 0.0062299546 145.3215
111 -229.0344929759 0.159E-03 0.1661480287 0.0062283089 148.7694
120 -229.0344791651 0.151E-03 0.1660208112 0.0062272740 151.7775
126 -229.0344784399 0.141E-03 0.1659987736 0.0062275470 154.4457
128 -229.0344535565 0.140E-03 0.1658163547 0.0062240465 161.6325
148 -229.0344615375 0.123E-03 0.1657560817 0.0062281574 163.7907
156 -229.0344533461 0.118E-03 0.1656276191 0.0062287832 167.9285
160 -229.0344637490 0.116E-03 0.1657171170 0.0062298888 169.0094
169 -229.0344857660 0.111E-03 0.1658898225 0.0062325176 170.2388
172 -229.0344761834 0.110E-03 0.1658219251 0.0062312029 174.9633
177 -229.0344429097 0.103E-03 0.1655886656 0.0062263593 178.5254
188 -229.0345137641 0.101E-03 0.1660704323 0.0062372188 179.9585
197 -229.0344735151 0.990E-04 0.1657752712 0.0062317904 181.0724
198 -229.0344794674 0.987E-04 0.1658244547 0.0062325728 182.3055
201 -229.0344657547 0.979E-04 0.1657508831 0.0062300239 187.4024
207 -229.0344439090 0.922E-04 0.1655975923 0.0062268222 188.8824
216 -229.0344300409 0.898E-04 0.1655230740 0.0062242752 190.9074
221 -229.0344335633 0.889E-04 0.1655509246 0.0062246464 193.0914
229 -229.0344604067 0.859E-04 0.1657595225 0.0062278707 199.2434
248 -229.0345164239 0.818E-04 0.1661482494 0.0062365263 201.2334
258 -229.0345256901 0.763E-04 0.1662438711 0.0062373032 204.5064
264 -229.0345416210 0.756E-04 0.1663769991 0.0062392059 206.4755
266 -229.0345452052 0.754E-04 0.1663985964 0.0062398431 209.3477
281 -229.0345428012 0.709E-04 0.1663449855 0.0062404268 212.5924
297 -229.0345186016 0.681E-04 0.1661746194 0.0062368279 217.2673
317 -229.0345317556 0.655E-04 0.1662586559 0.0062388873 218.9314
325 -229.0345698065 0.642E-04 0.1665207487 0.0062444079 220.2994
329 -229.0345657984 0.637E-04 0.1664861184 0.0062439207 222.5944
338 -229.0345515787 0.627E-04 0.1663978832 0.0062415489 223.6745
339 -229.0345533647 0.625E-04 0.1664111045 0.0062417925 226.0045
342 -229.0345518442 0.621E-04 0.1663922164 0.0062417019 228.0150
359 -229.0345573394 0.594E-04 0.1664411803 0.0062423012 232.7061
382 -229.0345676356 0.566E-04 0.1665147976 0.0062437320 237.1257
384 -229.0345618758 0.565E-04 0.1664721580 0.0062429363 239.5925
423 -229.0345553720 0.529E-04 0.1664053272 0.0062424807 246.4551
454 -229.0345434263 0.505E-04 0.1663154972 0.0062408681 254.4834
483 -229.0345535688 0.475E-04 0.1664207536 0.0062416155 262.4098
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.338097 GB ] [ VIRT MEM : 18.064678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 823.893836 s ] [ CPU TIME: 45943.817018 s ] <<<<< ..
* Number of generators 655327
.. >>>>> [ RES MEM : 6.338097 GB ] [ VIRT MEM : 18.064678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 823.895616 s ] [ CPU TIME: 45943.818735 s ] <<<<< ..
* Number of selectors 655327
* Number of comb teeth 91
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9388731906227993
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.00316126
# PT2 -0.03139191 0.00004724
# rPT2 -0.03119719 0.00004694
#
# E+PT2 -229.03455317 0.00004724
# E+rPT2 -229.03435845 0.00004694
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.344054688598087E-003
E = -229.003161260707
Variance = 0.166421334247654
PT norm = 7.900279106060580E-002
PT2 = -3.139190593528456E-002
rPT2 = -3.119719051148593E-002
E+PT2 = -229.034553166643 +/- 4.723539214052248E-005
E+rPT2 = -229.034358451219 +/- 4.694240389642234E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.862480884580
Vee = 238.474196190011
Vecp = 0.000000000000000E+000
T = 229.276893655073
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0328 -229.04266611
-0.0359 -229.04243554
-0.0407 -229.04306708
-0.0481 -229.04253547
-0.0575 -229.04305902
-0.0702 -229.04312159
-0.0858 -229.04291466
=========== ===================
* Number of unique beta determinants 145486
* Number of unique alpha determinants 146824
.. >>>>> [ RES MEM : 6.191063 GB ] [ VIRT MEM : 17.846992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 839.864615 s ] [ CPU TIME: 46798.812278 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.093383643776178
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0031612661 0.003344 0.192E-03
2 -229.0040978094 0.003496 0.749E-05
3 -229.0041135226 0.003509 0.228E-05
4 -229.0041153624 0.003517 0.134E-06
5 -229.0041156918 0.003517 0.253E-07
6 -229.0041157503 0.003517 0.489E-08
7 -229.0041157617 0.003518 0.642E-09
8 -229.0041157635 0.003518 0.912E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.613274 GB ] [ VIRT MEM : 19.608109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 941.667752 s ] [ CPU TIME: 52554.612398 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.500027 GB ] [ VIRT MEM : 18.141788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 941.789512 s ] [ CPU TIME: 52559.378389 s ] <<<<< ..
* Energy of state 1 -229.0041157634807
* S^2 of state 1 0.3517693995282023E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.099342 GB ] [ VIRT MEM : 17.735424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 952.825055 s ] [ CPU TIME: 52724.784330 s ] <<<<< ..
* Number of generators 1310335
.. >>>>> [ RES MEM : 6.099342 GB ] [ VIRT MEM : 17.735424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 952.828329 s ] [ CPU TIME: 52725.019756 s ] <<<<< ..
* Number of selectors 1310335
* Number of comb teeth 91
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.0041157634807
.. >>>>> [ RES MEM : 6.236530 GB ] [ VIRT MEM : 17.854084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 954.425132 s ] [ CPU TIME: 52790.116319 s ] <<<<< ..
* Number of generators 1310335
.. >>>>> [ RES MEM : 6.236530 GB ] [ VIRT MEM : 17.854084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 954.428185 s ] [ CPU TIME: 52790.119307 s ] <<<<< ..
* Number of selectors 1310335
* Number of comb teeth 91
* pt2_n_tasks_max 132
* Number of tasks 1382233
* Number of fragmented tasks 4310
* Number of threads for PT2 72
* Memory (Gb) 2.655410436727107
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0352257221 0.135E-02 0.1667442780 0.0061295890 118.1498
4 -229.0347430857 0.108E-02 0.1631181898 0.0060679246 119.1557
5 -229.0348861046 0.845E-03 0.1637660834 0.0061035766 122.1558
6 -229.0350205824 0.689E-03 0.1648395336 0.0061139588 130.3712
7 -229.0349380024 0.584E-03 0.1639220159 0.0061094498 133.2807
9 -229.0346018524 0.491E-03 0.1617929405 0.0060527183 141.4768
12 -229.0350986576 0.476E-03 0.1651921190 0.0061277335 144.9118
14 -229.0348543437 0.435E-03 0.1633947190 0.0060943219 146.1498
18 -229.0348290109 0.373E-03 0.1632333039 0.0060899431 151.3663
19 -229.0348778232 0.356E-03 0.1636781862 0.0060934356 156.0977
20 -229.0348957175 0.344E-03 0.1639273691 0.0060913591 158.2537
24 -229.0350110807 0.286E-03 0.1648780563 0.0061045322 162.9643
28 -229.0350362876 0.259E-03 0.1649544629 0.0061107111 191.4404
29 -229.0350321329 0.250E-03 0.1649083960 0.0061112444 198.6037
31 -229.0350763886 0.282E-03 0.1652849752 0.0061159552 207.9127
39 -229.0350529221 0.263E-03 0.1652789931 0.0061097675 209.2316
43 -229.0349497379 0.241E-03 0.1647661722 0.0060897570 211.1457
46 -229.0349910289 0.227E-03 0.1650779308 0.0060951613 215.2310
54 -229.0349032358 0.209E-03 0.1643830666 0.0060841824 217.5378
56 -229.0349463503 0.207E-03 0.1646848939 0.0060903317 219.3737
58 -229.0349303612 0.200E-03 0.1646174245 0.0060866179 227.6530
64 -229.0349250246 0.186E-03 0.1646633909 0.0060828771 239.9727
80 -229.0347778000 0.164E-03 0.1637689170 0.0060583962 241.9182
82 -229.0347691467 0.161E-03 0.1636453139 0.0060585871 248.3717
84 -229.0347492829 0.158E-03 0.1635081135 0.0060556616 250.6737
85 -229.0347012904 0.154E-03 0.1631247095 0.0060500092 252.8387
87 -229.0346709559 0.153E-03 0.1628997138 0.0060457202 259.7687
89 -229.0346514158 0.150E-03 0.1627580193 0.0060428433 270.7747
106 -229.0345583947 0.134E-03 0.1618865898 0.0060353490 272.8499
111 -229.0345889778 0.130E-03 0.1620900655 0.0060400525 282.4617
126 -229.0345483600 0.120E-03 0.1617841815 0.0060346108 302.6337
148 -229.0345327753 0.110E-03 0.1616668344 0.0060326860 305.9107
151 -229.0345143892 0.109E-03 0.1615289198 0.0060301302 307.1948
154 -229.0345880400 0.106E-03 0.1620689354 0.0060403768 310.6604
157 -229.0345996442 0.104E-03 0.1621481920 0.0060419842 314.6411
161 -229.0345801152 0.102E-03 0.1620150821 0.0060388802 317.9317
168 -229.0345989013 0.986E-04 0.1621416178 0.0060417082 319.0617
170 -229.0346008366 0.988E-04 0.1621524295 0.0060421581 325.6951
172 -229.0345919882 0.983E-04 0.1620957377 0.0060407249 344.5787
193 -229.0346025141 0.958E-04 0.1621872462 0.0060419217 347.8687
221 -229.0345808174 0.873E-04 0.1620151972 0.0060393293 355.0708
229 -229.0345991973 0.868E-04 0.1621352207 0.0060421210 374.9691
254 -229.0345928562 0.800E-04 0.1620869191 0.0060414498 376.3937
267 -229.0345836785 0.740E-04 0.1619778292 0.0060411363 388.5317
275 -229.0345856255 0.731E-04 0.1619992057 0.0060411957 392.5417
302 -229.0346113111 0.695E-04 0.1621682576 0.0060453011 406.5158
333 -229.0345610258 0.635E-04 0.1618379796 0.0060372979 412.1698
351 -229.0345501419 0.616E-04 0.1617786281 0.0060354103 421.3947
359 -229.0345848912 0.600E-04 0.1620053503 0.0060411867 425.6700
360 -229.0345856585 0.598E-04 0.1620135928 0.0060412356 430.6846
361 -229.0345880502 0.597E-04 0.1620335185 0.0060415405 443.6488
423 -229.0345735017 0.513E-04 0.1618518281 0.0060412578 448.6050
462 -229.0346002277 0.479E-04 0.1620167512 0.0060456513 451.2704
473 -229.0346073961 0.455E-04 0.1620743409 0.0060466830 457.8384
520 -229.0346048449 0.428E-04 0.1620357615 0.0060467383 459.8667
544 -229.0346118994 0.422E-04 0.1620830092 0.0060478873 461.0606
547 -229.0346117863 0.420E-04 0.1620745779 0.0060480388 466.0575
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.509418 GB ] [ VIRT MEM : 18.204548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1427.777582 s ] [ CPU TIME: 86270.535612 s ] <<<<< ..
* Number of generators 1310335
.. >>>>> [ RES MEM : 6.509418 GB ] [ VIRT MEM : 18.204548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1427.780653 s ] [ CPU TIME: 86270.538620 s ] <<<<< ..
* Number of selectors 1310335
* Number of comb teeth 91
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9406092381856613
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.00411576
# PT2 -0.03049885 0.00004173
# rPT2 -0.03031549 0.00004148
#
# E+PT2 -229.03461462 0.00004173
# E+rPT2 -229.03443125 0.00004148
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.517693995282023E-003
E = -229.004115763481
Variance = 0.162092650013956
PT norm = 7.777198239122762E-002
PT2 = -3.049885322427845E-002
rPT2 = -3.031549054826245E-002
E+PT2 = -229.034614616705 +/- 4.173362546236384E-005
E+rPT2 = -229.034431254029 +/- 4.148271802042314E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.861027478065
Vee = 238.470046143508
Vecp = 0.000000000000000E+000
T = 229.278635792287
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0312 -229.03693443
-0.0328 -229.04082951
-0.0359 -229.04178975
-0.0407 -229.04265784
-0.0481 -229.04237695
-0.0575 -229.04289660
-0.0702 -229.04300100
=========== ===================
* Number of unique beta determinants 283886
* Number of unique alpha determinants 287335
.. >>>>> [ RES MEM : 6.202194 GB ] [ VIRT MEM : 17.821869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1460.368769 s ] [ CPU TIME: 88315.236707 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.171380221843719
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0041157648 0.003518 0.967E-04
2 -229.0046115559 0.003636 0.285E-05
3 -229.0046194813 0.003645 0.749E-06
4 -229.0046200759 0.003649 0.535E-07
5 -229.0046201882 0.003651 0.786E-08
6 -229.0046202074 0.003651 0.158E-08
7 -229.0046202116 0.003651 0.290E-09
8 -229.0046202124 0.003651 0.566E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.911171 GB ] [ VIRT MEM : 21.243168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1694.742235 s ] [ CPU TIME: 102996.535031 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.684608 GB ] [ VIRT MEM : 18.312004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1694.947139 s ] [ CPU TIME: 103003.150458 s ] <<<<< ..
* Energy of state 1 -229.0046202123951
* S^2 of state 1 0.3651343637658288E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.983711 GB ] [ VIRT MEM : 17.573654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1716.481983 s ] [ CPU TIME: 103269.200249 s ] <<<<< ..
* Number of generators 2619164
.. >>>>> [ RES MEM : 5.983711 GB ] [ VIRT MEM : 17.573654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1716.488053 s ] [ CPU TIME: 103269.637322 s ] <<<<< ..
* Number of selectors 2619164
* Number of comb teeth 92
* pt2_n_tasks_max 262
* PT2 Energy denominator -229.0046202123951
.. >>>>> [ RES MEM : 6.252842 GB ] [ VIRT MEM : 17.803646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1718.862843 s ] [ CPU TIME: 103369.798054 s ] <<<<< ..
* Number of generators 2619164
.. >>>>> [ RES MEM : 6.252842 GB ] [ VIRT MEM : 17.803646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1718.868595 s ] [ CPU TIME: 103369.803735 s ] <<<<< ..
* Number of selectors 2619164
* Number of comb teeth 92
* pt2_n_tasks_max 262
* Number of tasks 2742500
* Number of fragmented tasks 4106
* Number of threads for PT2 72
* Memory (Gb) 2.754231938272715
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0354511249 0.591E-03 0.1655367581 0.0060660412 241.5378
4 -229.0345548511 0.105E-02 0.1593611924 0.0059270333 255.8232
6 -229.0341966872 0.698E-03 0.1564982729 0.0058861529 325.3887
15 -229.0346336622 0.459E-03 0.1594663683 0.0059539373 372.5420
24 -229.0352138570 0.363E-03 0.1637861273 0.0060311759 382.4187
28 -229.0352039342 0.312E-03 0.1638328034 0.0060263792 425.2693
30 -229.0352559844 0.298E-03 0.1639425003 0.0060404189 440.5987
32 -229.0352898696 0.290E-03 0.1640684503 0.0060483077 465.2432
36 -229.0350881686 0.287E-03 0.1625823913 0.0060209230 476.3127
69 -229.0349784051 0.192E-03 0.1618085936 0.0060067026 483.8100
76 -229.0349955530 0.189E-03 0.1618757660 0.0060103372 487.9947
80 -229.0350644756 0.184E-03 0.1623215320 0.0060210599 491.9267
82 -229.0350520561 0.182E-03 0.1622651375 0.0060182936 519.4075
93 -229.0349995673 0.171E-03 0.1619170315 0.0060098020 523.6678
97 -229.0349680707 0.165E-03 0.1617391471 0.0060044420 528.9198
103 -229.0349627124 0.163E-03 0.1616857099 0.0060041121 536.9728
104 -229.0349677777 0.162E-03 0.1617155116 0.0060047992 546.4531
107 -229.0349838506 0.158E-03 0.1618255576 0.0060073690 547.5466
110 -229.0350172745 0.163E-03 0.1620118063 0.0060133936 552.2727
113 -229.0350021296 0.162E-03 0.1619755887 0.0060095746 553.8567
114 -229.0349916775 0.160E-03 0.1619094351 0.0060080134 556.0800
120 -229.0349219041 0.155E-03 0.1614362344 0.0059970985 577.8718
127 -229.0348987683 0.157E-03 0.1612644666 0.0059938825 582.5517
128 -229.0349138261 0.157E-03 0.1613605226 0.0059962204 588.0397
136 -229.0349058835 0.150E-03 0.1612968605 0.0059952223 592.5368
138 -229.0349271730 0.150E-03 0.1614626238 0.0059978689 595.9297
142 -229.0349337175 0.146E-03 0.1615034417 0.0059988792 597.1578
143 -229.0349318548 0.145E-03 0.1615079404 0.0059982432 598.3767
144 -229.0349359153 0.144E-03 0.1615179648 0.0059992090 619.0749
154 -229.0349168850 0.131E-03 0.1613989292 0.0059960009 625.0617
161 -229.0348845619 0.128E-03 0.1612236548 0.0059902339 631.1872
165 -229.0348805082 0.125E-03 0.1612369737 0.0059886971 634.4688
170 -229.0348647502 0.124E-03 0.1611075115 0.0059868563 646.0037
175 -229.0348674523 0.119E-03 0.1611478494 0.0059866131 653.5197
186 -229.0348908322 0.117E-03 0.1613497543 0.0059893759 654.9377
190 -229.0348878297 0.115E-03 0.1613374314 0.0059887068 667.1422
201 -229.0348598273 0.109E-03 0.1611511370 0.0059843575 694.2131
218 -229.0348462282 0.103E-03 0.1610896440 0.0059815515 710.4227
234 -229.0347766403 0.896E-04 0.1606080301 0.0059712495 712.4347
235 -229.0347712833 0.894E-04 0.1605654261 0.0059706047 720.7942
251 -229.0347528925 0.832E-04 0.1603994631 0.0059688424 726.0326
253 -229.0347486237 0.826E-04 0.1603773062 0.0059680709 733.9577
267 -229.0347137208 0.770E-04 0.1601700174 0.0059618297 741.3493
278 -229.0346914971 0.724E-04 0.1599692153 0.0059594327 743.8086
284 -229.0347183451 0.724E-04 0.1601969881 0.0059624452 754.7557
297 -229.0347107101 0.682E-04 0.1601682459 0.0059608350 759.9477
299 -229.0347110543 0.678E-04 0.1601669927 0.0059609771 766.5307
302 -229.0347006605 0.675E-04 0.1600921269 0.0059595027 786.3647
338 -229.0347077290 0.634E-04 0.1601116093 0.0059613243 791.4087
348 -229.0346934943 0.620E-04 0.1600010356 0.0059594434 795.9898
350 -229.0347032969 0.620E-04 0.1600697481 0.0059609196 802.8257
359 -229.0347080541 0.608E-04 0.1601034923 0.0059615787 814.9917
378 -229.0347154780 0.551E-04 0.1601928993 0.0059616519 839.1947
379 -229.0347134853 0.550E-04 0.1601787062 0.0059613574 847.6682
439 -229.0347538129 0.509E-04 0.1604610037 0.0059674574 852.0345
459 -229.0347570109 0.501E-04 0.1604837365 0.0059679018 869.0867
488 -229.0347751464 0.487E-04 0.1606196350 0.0059703705 873.5625
503 -229.0347700586 0.467E-04 0.1605536390 0.0059702702 882.6160
522 -229.0347653121 0.459E-04 0.1605217590 0.0059695289 885.5219
544 -229.0347609544 0.449E-04 0.1604928800 0.0059687860 887.1986
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.119659 GB ] [ VIRT MEM : 18.877293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2617.739724 s ] [ CPU TIME: 167030.833567 s ] <<<<< ..
* Number of generators 2619164
.. >>>>> [ RES MEM : 7.119659 GB ] [ VIRT MEM : 18.877293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2617.745634 s ] [ CPU TIME: 167030.839405 s ] <<<<< ..
* Number of selectors 2619164
* Number of comb teeth 92
* pt2_n_tasks_max 262
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9413139978701354
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.00462021
# PT2 -0.03014364 0.00004433
# rPT2 -0.02996477 0.00004407
#
# E+PT2 -229.03476385 0.00004433
# E+rPT2 -229.03458499 0.00004407
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.651343637658288E-003
E = -229.004620212395
Variance = 0.160513005405594
PT norm = 7.726027024841314E-002
PT2 = -3.014363834102517E-002
rPT2 = -2.996477412874625E-002
E+PT2 = -229.034763850736 +/- 4.433180232325379E-005
E+rPT2 = -229.034584986524 +/- 4.406874937616936E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.860595135114
Vee = 238.468030529010
Vecp = 0.000000000000000E+000
T = 229.279714614920
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0303 -229.04771970
-0.0312 -229.03946575
-0.0328 -229.04109500
-0.0359 -229.04178398
-0.0407 -229.04257002
-0.0481 -229.04235035
-0.0575 -229.04283743
=========== ===================
* Number of unique beta determinants 519231
* Number of unique alpha determinants 529429
.. >>>>> [ RES MEM : 6.591873 GB ] [ VIRT MEM : 18.427807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2705.652976 s ] [ CPU TIME: 172808.973527 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242099
* Number of threads for diagonalization 72
* Memory(Gb) 8.232220865786076
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0046192050 0.003652 0.631E-04
2 -229.0049545657 0.003749 0.154E-05
3 -229.0049594980 0.003759 0.345E-06
4 -229.0049597812 0.003762 0.271E-07
5 -229.0049598311 0.003762 0.253E-08
6 -229.0049598378 0.003763 0.465E-09
7 -229.0049598390 0.003763 0.889E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.309383 GB ] [ VIRT MEM : 24.790611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3267.657703 s ] [ CPU TIME: 210424.075206 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.935204 GB ] [ VIRT MEM : 18.774971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3268.054399 s ] [ CPU TIME: 210430.974406 s ] <<<<< ..
* Energy of state 1 -229.0049598389617
* S^2 of state 1 0.3762851574026850E-02
* Saved determinants 5242099
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.675964 GB ] [ VIRT MEM : 18.039886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3309.648482 s ] [ CPU TIME: 210874.743007 s ] <<<<< ..
* Number of generators 5235992
.. >>>>> [ RES MEM : 6.675964 GB ] [ VIRT MEM : 18.039886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3309.660242 s ] [ CPU TIME: 210875.587964 s ] <<<<< ..
* Number of selectors 5235992
* Number of comb teeth 92
* pt2_n_tasks_max 524
* PT2 Energy denominator -229.0049598389617
.. >>>>> [ RES MEM : 7.019405 GB ] [ VIRT MEM : 18.306499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3313.233569 s ] [ CPU TIME: 211033.915483 s ] <<<<< ..
* Number of generators 5235992
.. >>>>> [ RES MEM : 7.019405 GB ] [ VIRT MEM : 18.306499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3313.244751 s ] [ CPU TIME: 211033.926580 s ] <<<<< ..
* Number of selectors 5235992
* Number of comb teeth 92
* pt2_n_tasks_max 524
* Number of tasks 5449331
* Number of fragmented tasks 4135
* Number of threads for PT2 72
* Memory (Gb) 2.951891041696072
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0340696727 0.518E-03 0.1540744638 0.0057802872 460.1145
4 -229.0332521112 0.941E-03 0.1483617350 0.0056679590 506.8229
5 -229.0330726029 0.750E-03 0.1469020510 0.0056494554 549.8064
6 -229.0339341746 0.111E-02 0.1532430649 0.0057672291 601.5093
8 -229.0340916747 0.792E-03 0.1540369856 0.0058005292 628.6244
9 -229.0345647864 0.849E-03 0.1576731636 0.0058629561 692.3194
14 -229.0348132919 0.584E-03 0.1595633395 0.0058964022 704.4116
15 -229.0349670346 0.563E-03 0.1603676810 0.0059268427 767.7374
25 -229.0347011197 0.394E-03 0.1587379884 0.0058826691 792.5315
27 -229.0347917075 0.371E-03 0.1593334732 0.0058955399 867.7437
28 -229.0346874701 0.372E-03 0.1586255288 0.0058793446 933.9923
55 -229.0347434615 0.197E-03 0.1586727804 0.0058950001 945.2166
60 -229.0346946054 0.197E-03 0.1583611604 0.0058866004 963.5244
61 -229.0346685323 0.196E-03 0.1581717726 0.0058829264 968.5987
62 -229.0346721194 0.193E-03 0.1582212863 0.0058829526 971.2964
67 -229.0347701243 0.186E-03 0.1589475226 0.0058968666 974.2845
68 -229.0347592335 0.184E-03 0.1588650704 0.0058952363 994.3964
73 -229.0347275717 0.177E-03 0.1586752252 0.0058896787 1007.0954
78 -229.0347587557 0.170E-03 0.1589187121 0.0058934950 1008.6168
80 -229.0347893979 0.168E-03 0.1591268526 0.0058983381 1017.2156
82 -229.0347892568 0.164E-03 0.1591077352 0.0058986911 1022.9864
84 -229.0348375488 0.166E-03 0.1594204559 0.0059064024 1040.3074
89 -229.0348371992 0.156E-03 0.1593472719 0.0059077691 1053.0797
91 -229.0348215627 0.154E-03 0.1592601428 0.0059050929 1057.7369
92 -229.0348293739 0.154E-03 0.1593471142 0.0059055489 1060.5378
93 -229.0348197184 0.152E-03 0.1592986468 0.0059036181 1077.1995
103 -229.0348736014 0.145E-03 0.1596368022 0.0059126655 1089.5176
105 -229.0348737338 0.147E-03 0.1596524732 0.0059123547 1100.9009
109 -229.0348826506 0.142E-03 0.1596846745 0.0059145506 1116.0369
115 -229.0348571869 0.137E-03 0.1594958051 0.0059110923 1125.2115
118 -229.0348543250 0.134E-03 0.1594509248 0.0059113462 1134.0924
122 -229.0348393169 0.132E-03 0.1593671608 0.0059085565 1138.5884
123 -229.0348397693 0.131E-03 0.1593709486 0.0059085373 1139.9545
125 -229.0348453911 0.129E-03 0.1593956896 0.0059096387 1149.3162
126 -229.0348704325 0.130E-03 0.1595781211 0.0059131625 1169.7515
134 -229.0348743691 0.124E-03 0.1595983087 0.0059140300 1171.3427
137 -229.0348804918 0.119E-03 0.1596870067 0.0059138579 1177.6815
138 -229.0348823887 0.119E-03 0.1596907620 0.0059142868 1181.3805
142 -229.0348566494 0.117E-03 0.1595076254 0.0059105288 1198.4982
144 -229.0348792014 0.116E-03 0.1596793720 0.0059136845 1204.8485
146 -229.0348613119 0.115E-03 0.1595472983 0.0059112539 1208.7767
148 -229.0348673244 0.114E-03 0.1595754645 0.0059125402 1218.6158
151 -229.0348552995 0.112E-03 0.1594890023 0.0059109185 1225.0981
154 -229.0348467213 0.115E-03 0.1594204301 0.0059099632 1232.4185
160 -229.0348763327 0.117E-03 0.1596354197 0.0059142771 1235.9226
162 -229.0348973750 0.116E-03 0.1597624434 0.0059178716 1238.6415
163 -229.0349078539 0.116E-03 0.1598355745 0.0059193650 1243.1635
165 -229.0348860214 0.116E-03 0.1596913714 0.0059158797 1254.6389
168 -229.0348891926 0.116E-03 0.1597340720 0.0059160003 1259.0654
169 -229.0348915571 0.116E-03 0.1597460382 0.0059164764 1267.1085
172 -229.0348831983 0.115E-03 0.1596831468 0.0059153232 1271.6575
174 -229.0349023438 0.115E-03 0.1598327578 0.0059177569 1274.0854
175 -229.0349000008 0.114E-03 0.1598182032 0.0059173906 1281.1116
181 -229.0349252470 0.113E-03 0.1599542309 0.0059220134 1282.7656
182 -229.0349301825 0.112E-03 0.1599920049 0.0059226752 1294.4231
184 -229.0349324032 0.112E-03 0.1600245812 0.0059226067 1295.8624
190 -229.0349183094 0.109E-03 0.1599390082 0.0059201983 1300.5124
192 -229.0349017481 0.109E-03 0.1598210184 0.0059178985 1312.3845
193 -229.0348958725 0.109E-03 0.1597812884 0.0059170254 1322.4544
201 -229.0348566969 0.102E-03 0.1594495380 0.0059129624 1325.7625
203 -229.0348435123 0.102E-03 0.1593508019 0.0059111768 1334.6275
214 -229.0348627492 0.956E-04 0.1594814207 0.0059143150 1340.1447
215 -229.0348532225 0.956E-04 0.1594190493 0.0059128009 1347.2486
221 -229.0348304364 0.918E-04 0.1591847979 0.0059112745 1360.0699
228 -229.0348247131 0.903E-04 0.1591479335 0.0059104322 1366.5806
234 -229.0348225021 0.889E-04 0.1591629615 0.0059093152 1374.6366
239 -229.0348426503 0.861E-04 0.1592636822 0.0059135137 1386.5384
241 -229.0348346996 0.857E-04 0.1592031241 0.0059124353 1391.7454
249 -229.0348564823 0.843E-04 0.1593864171 0.0059148709 1400.0224
258 -229.0348463272 0.820E-04 0.1592962443 0.0059138102 1405.7835
264 -229.0348413846 0.812E-04 0.1592681482 0.0059129185 1442.8684
288 -229.0348517729 0.754E-04 0.1593482604 0.0059144054 1445.2694
290 -229.0348509194 0.750E-04 0.1593411001 0.0059143336 1454.0121
306 -229.0348398630 0.707E-04 0.1592601594 0.0059127338 1455.4244
308 -229.0348346507 0.704E-04 0.1592153188 0.0059121524 1459.0732
310 -229.0348458820 0.705E-04 0.1592994918 0.0059137183 1465.9514
311 -229.0348437347 0.703E-04 0.1592905659 0.0059132674 1483.7484
317 -229.0348466522 0.698E-04 0.1593144697 0.0059136248 1489.7025
332 -229.0348864232 0.683E-04 0.1595492009 0.0059203242 1493.8458
342 -229.0348913700 0.664E-04 0.1595735960 0.0059213424 1496.5734
343 -229.0348896453 0.662E-04 0.1595625499 0.0059210753 1513.2964
352 -229.0348913342 0.652E-04 0.1595790499 0.0059212693 1523.1384
362 -229.0348990259 0.642E-04 0.1596203718 0.0059226875 1527.7105
378 -229.0348726460 0.603E-04 0.1594187666 0.0059190926 1533.0837
384 -229.0348707219 0.599E-04 0.1594145393 0.0059186161 1540.5655
388 -229.0348757341 0.594E-04 0.1594385660 0.0059195872 1542.6315
389 -229.0348780014 0.593E-04 0.1594502642 0.0059200095 1558.1979
417 -229.0348529529 0.529E-04 0.1592791547 0.0059162794 1572.0043
432 -229.0348610731 0.522E-04 0.1593183285 0.0059179432 1587.7741
446 -229.0348617645 0.513E-04 0.1593265404 0.0059179745 1590.4883
452 -229.0348543727 0.508E-04 0.1592843178 0.0059166315 1591.7106
454 -229.0348569575 0.506E-04 0.1593067593 0.0059169126 1592.8744
455 -229.0348605514 0.507E-04 0.1593284905 0.0059175191 1602.1897
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.735275 GB ] [ VIRT MEM : 19.046673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4935.275620 s ] [ CPU TIME: 325788.991832 s ] <<<<< ..
* Number of generators 5235992
.. >>>>> [ RES MEM : 7.735275 GB ] [ VIRT MEM : 19.046673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4935.287069 s ] [ CPU TIME: 325789.003195 s ] <<<<< ..
* Number of selectors 5235992
* Number of comb teeth 92
* pt2_n_tasks_max 524
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9418009258897916
Summary at N_det = 5242099
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.00495984
# PT2 -0.02989765 0.00005029
# rPT2 -0.02972177 0.00005000
#
# E+PT2 -229.03485749 0.00005029
# E+rPT2 -229.03468161 0.00005000
# ============ =============================
N_det = 5242099
N_states = 1
* State 1
< S^2 > = 3.762851574026850E-003
E = -229.004959838962
Variance = 0.159299046260363
PT norm = 7.692373807514660E-002
PT2 = -2.989764628629143E-002
rPT2 = -2.972177477332424E-002
E+PT2 = -229.034857485248 +/- 5.029087823759035E-005
E+rPT2 = -229.034681613735 +/- 4.999504448668571E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.860924246840
Vee = 238.467048217090
Vecp = 0.000000000000000E+000
T = 229.280686412000
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0300 -229.04650030
-0.0303 -229.04725203
-0.0312 -229.04084442
-0.0328 -229.04143217
-0.0359 -229.04187117
-0.0407 -229.04256119
-0.0481 -229.04235870
=========== ===================
* Number of unique beta determinants 892185
* Number of unique alpha determinants 928439
.. >>>>> [ RES MEM : 8.474236 GB ] [ VIRT MEM : 20.440723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5214.442835 s ] [ CPU TIME: 344933.833259 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10462547
* Number of threads for diagonalization 72
* Memory(Gb) 16.12028829753399
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0049433180 0.003768 0.667E-04
2 -229.0052843109 0.003873 0.190E-05
3 -229.0052902130 0.003884 0.277E-06
4 -229.0052905635 0.003887 0.450E-07
5 -229.0052906185 0.003887 0.348E-08
6 -229.0052906277 0.003887 0.556E-09
7 -229.0052906292 0.003887 0.970E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.280174 GB ] [ VIRT MEM : 32.510368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7082.273825 s ] [ CPU TIME: 473700.804425 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.549679 GB ] [ VIRT MEM : 20.504982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7083.075134 s ] [ CPU TIME: 473707.617248 s ] <<<<< ..
* Energy of state 1 -229.0052906292084
* S^2 of state 1 0.3887321552994409E-02
* Saved determinants 10462547
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.313728 GB ] [ VIRT MEM : 19.289986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7166.066749 s ] [ CPU TIME: 474546.557731 s ] <<<<< ..
* Number of generators 10440204
.. >>>>> [ RES MEM : 8.313728 GB ] [ VIRT MEM : 19.289986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7166.089697 s ] [ CPU TIME: 474548.206060 s ] <<<<< ..
* Number of selectors 10440204
* Number of comb teeth 92
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.0052906292084
.. >>>>> [ RES MEM : 9.208076 GB ] [ VIRT MEM : 20.030228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7172.543410 s ] [ CPU TIME: 474823.530576 s ] <<<<< ..
* Number of generators 10440204
.. >>>>> [ RES MEM : 9.208076 GB ] [ VIRT MEM : 20.030228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7172.565311 s ] [ CPU TIME: 474823.552367 s ] <<<<< ..
* Number of selectors 10440204
* Number of comb teeth 92
* pt2_n_tasks_max 638
* Number of tasks 10694496
* Number of fragmented tasks 4159
* Number of threads for PT2 72
* Memory (Gb) 3.330400672107935
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0365930110 0.630E-03 0.1676991456 0.0061576389 769.4351
4 -229.0365745895 0.449E-03 0.1687681673 0.0061235647 791.3053
5 -229.0362700106 0.471E-03 0.1660423110 0.0060992385 954.5173
7 -229.0360020119 0.433E-03 0.1655100330 0.0060230287 985.5194
8 -229.0356800630 0.517E-03 0.1633489886 0.0059759708 1038.2664
9 -229.0353644629 0.545E-03 0.1609333592 0.0059353194 1072.7726
10 -229.0353816920 0.488E-03 0.1613076958 0.0059341127 1086.8022
11 -229.0357177692 0.561E-03 0.1637027755 0.0059805536 1094.1173
12 -229.0356673256 0.514E-03 0.1632637013 0.0059741882 1122.7823
13 -229.0356149180 0.472E-03 0.1627926033 0.0059689066 1126.0011
14 -229.0355300848 0.446E-03 0.1621827137 0.0059565669 1135.9693
15 -229.0353088250 0.470E-03 0.1605744990 0.0059263773 1173.9442
17 -229.0352856466 0.418E-03 0.1603544235 0.0059235533 1206.5322
18 -229.0352862843 0.402E-03 0.1603608161 0.0059231741 1212.0953
19 -229.0351243169 0.406E-03 0.1593842959 0.0058954394 1231.0413
20 -229.0351344867 0.386E-03 0.1593503185 0.0058992212 1260.6104
21 -229.0351695845 0.377E-03 0.1596349593 0.0059027636 1264.6301
23 -229.0351253667 0.345E-03 0.1593751857 0.0058934570 1290.6326
25 -229.0350699357 0.318E-03 0.1588133156 0.0058895164 1292.6683
27 -229.0350312708 0.289E-03 0.1585156071 0.0058843538 1354.1003
28 -229.0349963363 0.290E-03 0.1582249221 0.0058795445 1395.3716
29 -229.0349781181 0.285E-03 0.1580172182 0.0058788359 1445.2503
41 -229.0350791090 0.242E-03 0.1585179664 0.0058978548 1471.8646
43 -229.0350180920 0.235E-03 0.1581843925 0.0058871271 1502.5345
45 -229.0350500799 0.227E-03 0.1583930156 0.0058914518 1506.8503
49 -229.0350261381 0.216E-03 0.1582886722 0.0058870081 1518.2137
50 -229.0349925672 0.215E-03 0.1580643250 0.0058819080 1527.1092
51 -229.0349893476 0.211E-03 0.1580233605 0.0058816772 1530.3967
52 -229.0349966282 0.212E-03 0.1579944751 0.0058848471 1545.1393
55 -229.0350117000 0.203E-03 0.1581549041 0.0058864877 1570.2874
61 -229.0350058256 0.185E-03 0.1581290039 0.0058848686 1577.3760
62 -229.0350154220 0.182E-03 0.1582477965 0.0058851512 1581.0713
63 -229.0349764506 0.184E-03 0.1579738099 0.0058794421 1592.7917
65 -229.0350096990 0.180E-03 0.1583474431 0.0058810368 1607.4084
69 -229.0350351341 0.178E-03 0.1584900970 0.0058851111 1618.6238
71 -229.0349838753 0.177E-03 0.1581621969 0.0058763017 1634.0270
75 -229.0349655648 0.178E-03 0.1580453252 0.0058733778 1648.9072
78 -229.0349525480 0.173E-03 0.1579465438 0.0058717111 1654.0443
80 -229.0349630239 0.161E-03 0.1580531430 0.0058721217 1670.5072
81 -229.0349795378 0.160E-03 0.1581516221 0.0058750949 1672.7560
83 -229.0349895049 0.157E-03 0.1581946216 0.0058770756 1675.1879
84 -229.0349774735 0.155E-03 0.1581141348 0.0058751615 1711.2583
91 -229.0349809385 0.149E-03 0.1581222035 0.0058762410 1714.0079
93 -229.0350193969 0.149E-03 0.1583943790 0.0058818127 1721.5110
96 -229.0349799576 0.149E-03 0.1581246128 0.0058756955 1740.1669
98 -229.0349774951 0.146E-03 0.1581594887 0.0058741926 1744.9593
103 -229.0349498691 0.143E-03 0.1579637156 0.0058704585 1763.0403
104 -229.0349786517 0.145E-03 0.1581337887 0.0058754492 1785.1823
105 -229.0349656722 0.144E-03 0.1580684532 0.0058729786 1803.2422
114 -229.0349405377 0.137E-03 0.1578927588 0.0058691584 1831.3683
120 -229.0349332740 0.133E-03 0.1579068907 0.0058666916 1842.2363
123 -229.0348905389 0.132E-03 0.1576154770 0.0058601440 1856.7673
125 -229.0349027747 0.130E-03 0.1577168226 0.0058616898 1863.1842
128 -229.0349024972 0.128E-03 0.1577521694 0.0058608930 1881.9606
131 -229.0349075812 0.126E-03 0.1577691327 0.0058619985 1893.2206
134 -229.0349337501 0.124E-03 0.1580184257 0.0058642611 1896.1234
136 -229.0349850699 0.132E-03 0.1584050390 0.0058712227 1902.5283
138 -229.0349853396 0.131E-03 0.1584087345 0.0058712031 1910.7585
144 -229.0349921714 0.126E-03 0.1584066071 0.0058736253 1933.0073
149 -229.0350307479 0.123E-03 0.1586625857 0.0058795263 1964.1961
153 -229.0350264534 0.121E-03 0.1586169440 0.0058793489 1967.3233
156 -229.0350674898 0.123E-03 0.1589434847 0.0058844233 1998.0525
163 -229.0350329833 0.120E-03 0.1587477260 0.0058782160 2010.2003
170 -229.0350486745 0.125E-03 0.1588663092 0.0058803359 2023.5692
172 -229.0350348519 0.124E-03 0.1587757749 0.0058781023 2054.5302
176 -229.0350341936 0.122E-03 0.1587911173 0.0058774709 2060.0812
181 -229.0350528164 0.117E-03 0.1589630809 0.0058792533 2077.9613
182 -229.0350538853 0.117E-03 0.1589584455 0.0058796548 2083.4103
188 -229.0350763690 0.114E-03 0.1591237564 0.0058827717 2111.6662
198 -229.0351042289 0.113E-03 0.1593349086 0.0058865348 2118.4372
201 -229.0350916123 0.112E-03 0.1592659105 0.0058842796 2130.4433
210 -229.0350685532 0.109E-03 0.1590936557 0.0058810962 2142.3632
214 -229.0350768276 0.107E-03 0.1591562188 0.0058822243 2146.9193
216 -229.0350735897 0.107E-03 0.1591353025 0.0058816678 2149.9093
217 -229.0350856338 0.107E-03 0.1592043428 0.0058837490 2157.6211
218 -229.0350869974 0.106E-03 0.1592117621 0.0058840148 2181.1813
228 -229.0350670978 0.105E-03 0.1590604212 0.0058817943 2198.6211
229 -229.0350550548 0.105E-03 0.1589794616 0.0058799237 2203.4532
231 -229.0350506197 0.104E-03 0.1589607004 0.0058789951 2204.5792
235 -229.0350365715 0.103E-03 0.1588581047 0.0058769859 2216.9083
244 -229.0350549782 0.963E-04 0.1589204207 0.0058814598 2241.2733
258 -229.0350472906 0.930E-04 0.1588378987 0.0058808169 2244.2563
263 -229.0350316595 0.893E-04 0.1587379345 0.0058782100 2275.8331
272 -229.0350453536 0.874E-04 0.1588188968 0.0058805391 2282.3852
284 -229.0350466576 0.821E-04 0.1588221470 0.0058809315 2300.7456
290 -229.0350324488 0.811E-04 0.1587229483 0.0058787323 2303.3477
292 -229.0350301880 0.806E-04 0.1587064033 0.0058784086 2317.4052
302 -229.0350376725 0.757E-04 0.1587530219 0.0058796572 2331.2425
310 -229.0350303337 0.743E-04 0.1587000732 0.0058786077 2358.9937
322 -229.0350160627 0.729E-04 0.1586269419 0.0058759880 2377.8110
331 -229.0349854336 0.694E-04 0.1584108410 0.0058715373 2380.7822
343 -229.0349818612 0.689E-04 0.1583815229 0.0058711321 2388.7328
344 -229.0349763440 0.689E-04 0.1583461888 0.0058702384 2396.5133
346 -229.0349783237 0.686E-04 0.1583591796 0.0058705719 2408.7020
350 -229.0349804675 0.679E-04 0.1583807775 0.0058707656 2411.2843
357 -229.0349871706 0.671E-04 0.1584275247 0.0058718544 2419.9013
359 -229.0349803877 0.670E-04 0.1583754721 0.0058709674 2425.9607
364 -229.0349954990 0.668E-04 0.1584902551 0.0058729747 2427.8210
369 -229.0349962148 0.663E-04 0.1584961376 0.0058730328 2436.6272
374 -229.0350025350 0.656E-04 0.1585272383 0.0058742630 2443.9233
378 -229.0349899779 0.653E-04 0.1584435429 0.0058723368 2452.6782
394 -229.0349681281 0.632E-04 0.1583233281 0.0058683490 2482.5247
402 -229.0349574465 0.623E-04 0.1582391824 0.0058669545 2486.8869
418 -229.0349632188 0.616E-04 0.1582964843 0.0058674037 2489.2782
421 -229.0349422754 0.607E-04 0.1581714846 0.0058637843 2505.6523
423 -229.0349405978 0.604E-04 0.1581524031 0.0058636951 2518.1856
446 -229.0349247455 0.583E-04 0.1580330151 0.0058615060 2525.0843
447 -229.0349245323 0.582E-04 0.1580294939 0.0058615141 2557.0554
487 -229.0349140130 0.546E-04 0.1579491830 0.0058601115 2561.3976
511 -229.0349149156 0.519E-04 0.1579535204 0.0058603391 2575.8055
518 -229.0349077650 0.513E-04 0.1579043135 0.0058592438 2577.4553
520 -229.0349055092 0.511E-04 0.1578850546 0.0058589936 2578.6003
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.139267 GB ] [ VIRT MEM : 21.192425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9787.056145 s ] [ CPU TIME: 659042.717101 s ] <<<<< ..
* Number of generators 10440204
.. >>>>> [ RES MEM : 10.139267 GB ] [ VIRT MEM : 21.192425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9787.078002 s ] [ CPU TIME: 659042.738849 s ] <<<<< ..
* Number of selectors 10440204
* Number of comb teeth 92
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9423582057371738
Summary at N_det = 10462547
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.00529063
# PT2 -0.02961248 0.00005090
# rPT2 -0.02944000 0.00005061
#
# E+PT2 -229.03490311 0.00005090
# E+rPT2 -229.03473063 0.00005061
# ============ =============================
N_det = 10462547
N_states = 1
* State 1
< S^2 > = 3.887321552994409E-003
E = -229.005290629208
Variance = 0.157867774692132
PT norm = 7.654203594554612E-002
PT2 = -2.961248178059211E-002
rPT2 = -2.944000213272582E-002
E+PT2 = -229.034903110989 +/- 5.090491957212781E-005
E+rPT2 = -229.034730631341 +/- 5.060842086366031E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.861289112024
Vee = 238.466223365413
Vecp = 0.000000000000000E+000
T = 229.281545338614
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0297 -229.03985206
-0.0300 -229.04282988
-0.0303 -229.04503755
-0.0312 -229.04126688
-0.0328 -229.04153560
-0.0359 -229.04188425
-0.0407 -229.04252887
=========== ===================
* Number of unique beta determinants 1496703
* Number of unique alpha determinants 1548180
.. >>>>> [ RES MEM : 10.923298 GB ] [ VIRT MEM : 22.816158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10791.189423 s ] [ CPU TIME: 728967.339010 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20788608
* Number of threads for diagonalization 72
* Memory(Gb) 31.31310107186437
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0051341505 0.003912 0.128E-03
2 -229.0057228264 0.004032 0.484E-05
3 -229.0057391014 0.004062 0.445E-06
4 -229.0057400545 0.004066 0.128E-06
5 -229.0057401883 0.004065 0.117E-07
6 -229.0057402135 0.004065 0.134E-08
7 -229.0057402170 0.004065 0.208E-09
8 -229.0057402176 0.004065 0.379E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 29.202484 GB ] [ VIRT MEM : 46.669689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18623.073237 s ] [ CPU TIME: 1274503.910443 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.771004 GB ] [ VIRT MEM : 22.660881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18624.830826 s ] [ CPU TIME: 1274511.258069 s ] <<<<< ..
* Energy of state 1 -229.0057402175535
* S^2 of state 1 0.4064881850721799E-02
* Saved determinants 20788608
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.448246 GB ] [ VIRT MEM : 20.373951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18792.860843 s ] [ CPU TIME: 1276097.822307 s ] <<<<< ..
* Number of generators 20725986
.. >>>>> [ RES MEM : 10.448246 GB ] [ VIRT MEM : 20.373951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18792.907590 s ] [ CPU TIME: 1276101.180388 s ] <<<<< ..
* Number of selectors 20725986
* Number of comb teeth 93
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.0057402175535
.. >>>>> [ RES MEM : 12.526901 GB ] [ VIRT MEM : 22.148380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18807.277508 s ] [ CPU TIME: 1276634.672314 s ] <<<<< ..
* Number of generators 20725986
.. >>>>> [ RES MEM : 12.526901 GB ] [ VIRT MEM : 22.148380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18807.322573 s ] [ CPU TIME: 1276634.717212 s ] <<<<< ..
* Number of selectors 20725986
* Number of comb teeth 93
* pt2_n_tasks_max 638
* Number of tasks 20982148
* Number of fragmented tasks 4288
* Number of threads for PT2 72
* Memory (Gb) 4.070579999014735
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0341066025 0.981E-03 0.1493681264 0.0056675677 1055.4176
4 -229.0347548654 0.101E-02 0.1538467135 0.0057649374 1251.2246
5 -229.0350945523 0.820E-03 0.1565760857 0.0058100541 1308.3015
6 -229.0351963198 0.665E-03 0.1577775864 0.0058110523 1439.5139
7 -229.0349260456 0.623E-03 0.1559164824 0.0057693818 1473.5756
8 -229.0350356263 0.542E-03 0.1569183516 0.0057765208 1599.0044
9 -229.0349935920 0.475E-03 0.1566021238 0.0057706076 1600.1025
10 -229.0348278670 0.457E-03 0.1554179281 0.0057467672 1612.8189
11 -229.0346809760 0.439E-03 0.1544882724 0.0057222765 1623.9774
12 -229.0347577870 0.407E-03 0.1548146620 0.0057378849 1679.4875
13 -229.0347689009 0.376E-03 0.1550251587 0.0057379145 1701.9885
14 -229.0348997753 0.364E-03 0.1555283063 0.0057674539 1716.3278
15 -229.0348394567 0.345E-03 0.1552084050 0.0057556316 1727.0285
17 -229.0350921779 0.405E-03 0.1566104666 0.0058024695 1784.3355
18 -229.0351534889 0.384E-03 0.1570683289 0.0058106655 1792.2175
19 -229.0350275398 0.388E-03 0.1561664851 0.0057933093 1851.3885
20 -229.0349113858 0.386E-03 0.1554225464 0.0057746215 1927.9765
23 -229.0350498195 0.348E-03 0.1562665038 0.0057976088 1936.9025
25 -229.0350906900 0.320E-03 0.1564371570 0.0058076173 1968.9456
27 -229.0351266262 0.329E-03 0.1567266603 0.0058114028 2014.1854
28 -229.0351803542 0.321E-03 0.1570612805 0.0058200088 2090.5105
30 -229.0351277734 0.304E-03 0.1566484414 0.0058136831 2105.1095
32 -229.0351699607 0.275E-03 0.1569116350 0.0058197383 2117.4815
33 -229.0352561078 0.278E-03 0.1575485004 0.0058317228 2121.5885
35 -229.0352477077 0.267E-03 0.1574172169 0.0058316511 2144.0530
36 -229.0352782913 0.261E-03 0.1576393540 0.0058355871 2171.4215
37 -229.0352714034 0.254E-03 0.1576555254 0.0058327577 2182.7889
40 -229.0352301211 0.248E-03 0.1573521883 0.0058268636 2184.2802
41 -229.0351919496 0.241E-03 0.1570833769 0.0058212047 2202.0145
42 -229.0351499501 0.239E-03 0.1567677662 0.0058164140 2237.7088
43 -229.0351473991 0.234E-03 0.1568114513 0.0058146779 2300.3745
48 -229.0350300986 0.217E-03 0.1561165394 0.0057954355 2305.6198
49 -229.0349915607 0.216E-03 0.1558742168 0.0057889258 2360.3985
52 -229.0350608980 0.207E-03 0.1563520312 0.0057990606 2367.2616
53 -229.0350821557 0.204E-03 0.1564845418 0.0058025549 2376.2785
55 -229.0351420955 0.200E-03 0.1568956578 0.0058114978 2410.0453
62 -229.0351379707 0.195E-03 0.1568429467 0.0058115978 2420.3055
63 -229.0351064319 0.194E-03 0.1566178052 0.0058073834 2428.7625
65 -229.0350826267 0.189E-03 0.1564941244 0.0058029880 2436.6235
67 -229.0350514396 0.186E-03 0.1562495876 0.0057990097 2445.5080
69 -229.0350497024 0.180E-03 0.1563383399 0.0057962052 2462.2264
73 -229.0350388084 0.166E-03 0.1562673345 0.0057947441 2471.8675
75 -229.0350047434 0.164E-03 0.1560677881 0.0057887916 2487.5665
77 -229.0350113417 0.162E-03 0.1560420305 0.0057915520 2523.2674
80 -229.0350363211 0.156E-03 0.1561782859 0.0057958568 2535.1005
82 -229.0349933210 0.156E-03 0.1558714206 0.0057894720 2545.7775
84 -229.0349920479 0.155E-03 0.1558619697 0.0057892964 2565.1749
85 -229.0349585996 0.155E-03 0.1556523971 0.0057837883 2569.3525
86 -229.0349747769 0.154E-03 0.1557485970 0.0057866706 2571.4043
89 -229.0350145827 0.163E-03 0.1560460165 0.0057921684 2635.3055
96 -229.0349580072 0.153E-03 0.1556636752 0.0057835928 2670.2024
103 -229.0349184463 0.147E-03 0.1554693799 0.0057755886 2677.9735
104 -229.0348948443 0.148E-03 0.1553172726 0.0057717762 2688.9841
105 -229.0348651381 0.149E-03 0.1551129654 0.0057672923 2694.4815
110 -229.0348369413 0.147E-03 0.1548896767 0.0057637942 2706.1625
111 -229.0348633136 0.148E-03 0.1550778493 0.0057675892 2718.0422
113 -229.0349013936 0.146E-03 0.1553166765 0.0057738530 2739.1805
114 -229.0348797013 0.147E-03 0.1551646948 0.0057706179 2776.9163
123 -229.0348687792 0.139E-03 0.1550817822 0.0057691383 2795.7861
124 -229.0348768532 0.136E-03 0.1551137815 0.0057709495 2820.1776
126 -229.0348860471 0.135E-03 0.1551670183 0.0057724925 2861.1545
134 -229.0348987888 0.130E-03 0.1552550648 0.0057741924 2872.0748
136 -229.0348703458 0.129E-03 0.1550763875 0.0057694922 2894.0358
142 -229.0348690108 0.128E-03 0.1550078074 0.0057706270 2903.0797
143 -229.0348737069 0.128E-03 0.1550530012 0.0057710805 2905.2218
144 -229.0348831774 0.127E-03 0.1551354513 0.0057721688 2918.3667
146 -229.0348850897 0.126E-03 0.1551446713 0.0057725089 2940.6122
147 -229.0348929989 0.125E-03 0.1552187908 0.0057732842 2946.8075
149 -229.0348768650 0.125E-03 0.1551093976 0.0057709898 2950.2976
150 -229.0348893957 0.124E-03 0.1551901497 0.0057729745 2953.9905
152 -229.0348824560 0.123E-03 0.1551432879 0.0057718776 2979.6335
154 -229.0349061968 0.123E-03 0.1553087324 0.0057754352 2996.9685
159 -229.0349323949 0.120E-03 0.1555098056 0.0057789049 3021.7245
160 -229.0349441033 0.120E-03 0.1555922407 0.0057805738 3028.2920
161 -229.0349538766 0.119E-03 0.1556625516 0.0057819321 3042.7808
167 -229.0349833259 0.118E-03 0.1558587832 0.0057863964 3060.5965
171 -229.0349980511 0.114E-03 0.1559008061 0.0057900170 3113.6865
181 -229.0349721013 0.108E-03 0.1557412568 0.0057858139 3146.1435
190 -229.0349861006 0.106E-03 0.1558318668 0.0057878650 3153.4553
192 -229.0349896888 0.107E-03 0.1558669459 0.0057881553 3211.4825
208 -229.0349985847 0.101E-03 0.1559184902 0.0057896531 3218.7825
213 -229.0350141451 0.967E-04 0.1559991933 0.0057924927 3259.9256
218 -229.0350180961 0.949E-04 0.1560418411 0.0057927455 3261.6182
220 -229.0350143437 0.941E-04 0.1560087253 0.0057923438 3285.9515
227 -229.0350073302 0.930E-04 0.1559531208 0.0057914839 3287.1965
230 -229.0350179857 0.901E-04 0.1560559245 0.0057924101 3314.6993
231 -229.0350147672 0.898E-04 0.1560336009 0.0057919425 3323.2755
239 -229.0350001488 0.875E-04 0.1559292887 0.0057897830 3341.0874
248 -229.0349669369 0.837E-04 0.1556815103 0.0057853751 3343.4415
250 -229.0349585667 0.833E-04 0.1556207891 0.0057842383 3354.6823
252 -229.0349797287 0.840E-04 0.1557841136 0.0057869920 3368.5645
255 -229.0349783837 0.833E-04 0.1557797592 0.0057866981 3373.4265
258 -229.0349791617 0.826E-04 0.1557803343 0.0057868736 3390.0837
259 -229.0349699146 0.828E-04 0.1557157762 0.0057854983 3394.1130
266 -229.0349860125 0.785E-04 0.1558719873 0.0057869793 3403.7594
270 -229.0349931038 0.780E-04 0.1559246928 0.0057879126 3418.9817
271 -229.0349933666 0.777E-04 0.1559224114 0.0057880584 3421.5796
272 -229.0349931164 0.774E-04 0.1559219008 0.0057880196 3445.1923
284 -229.0349835715 0.755E-04 0.1558970112 0.0057857677 3447.7255
288 -229.0349879489 0.737E-04 0.1559368637 0.0057862336 3467.7255
290 -229.0349883621 0.737E-04 0.1559306286 0.0057865505 3471.4772
292 -229.0349923339 0.733E-04 0.1559669895 0.0057869885 3483.9636
293 -229.0349911922 0.730E-04 0.1559576804 0.0057868539 3487.0398
296 -229.0349856979 0.725E-04 0.1559154837 0.0057861359 3509.0375
299 -229.0349760150 0.722E-04 0.1558489127 0.0057846394 3519.1026
311 -229.0349677685 0.699E-04 0.1557908031 0.0057832961 3540.2167
317 -229.0349612396 0.690E-04 0.1557554885 0.0057820543 3542.6697
325 -229.0349549450 0.681E-04 0.1557080662 0.0057812443 3543.9626
328 -229.0349635013 0.680E-04 0.1557696110 0.0057824504 3550.7895
330 -229.0349655423 0.677E-04 0.1557907926 0.0057825946 3563.8865
331 -229.0349679003 0.675E-04 0.1558015511 0.0057830589 3566.4695
339 -229.0349528567 0.633E-04 0.1556985591 0.0057808067 3571.8640
342 -229.0349464936 0.629E-04 0.1556565068 0.0057797810 3576.0788
343 -229.0349466954 0.627E-04 0.1556637524 0.0057797115 3580.9205
344 -229.0349516165 0.627E-04 0.1556966793 0.0057804653 3592.1265
346 -229.0349493596 0.624E-04 0.1556725279 0.0057803317 3601.1845
347 -229.0349528064 0.623E-04 0.1556927865 0.0057809036 3604.6775
359 -229.0349949531 0.617E-04 0.1559560860 0.0057878529 3631.2035
369 -229.0349947352 0.603E-04 0.1559618619 0.0057876861 3636.5373
371 -229.0349980526 0.602E-04 0.1559914150 0.0057880542 3645.1465
374 -229.0349978504 0.600E-04 0.1559825816 0.0057881586 3655.3725
378 -229.0349901473 0.596E-04 0.1559362586 0.0057868957 3672.2835
380 -229.0349889662 0.593E-04 0.1559289586 0.0057866921 3721.3985
421 -229.0349758401 0.542E-04 0.1558394967 0.0057846228 3725.9076
422 -229.0349699020 0.544E-04 0.1557987316 0.0057837295 3781.8991
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.462776 GB ] [ VIRT MEM : 23.791706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22660.056983 s ] [ CPU TIME: 1545640.907233 s ] <<<<< ..
* Number of generators 20725986
.. >>>>> [ RES MEM : 13.462776 GB ] [ VIRT MEM : 23.791706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22660.100068 s ] [ CPU TIME: 1545640.950155 s ] <<<<< ..
* Number of selectors 20725986
* Number of comb teeth 93
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9430847227394598
Summary at N_det = 20788608
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.00574022
# PT2 -0.02924188 0.00005220
# rPT2 -0.02907368 0.00005190
#
# E+PT2 -229.03498210 0.00005220
# E+rPT2 -229.03481390 0.00005190
# ============ =============================
N_det = 20788608
N_states = 1
* State 1
< S^2 > = 4.064881850721799E-003
E = -229.005740217554
Variance = 0.155895433625910
PT norm = 7.606150189520436E-002
PT2 = -2.924188099866797E-002
rPT2 = -2.907367952662001E-002
E+PT2 = -229.034982098552 +/- 5.219676761885212E-005
E+rPT2 = -229.034813897080 +/- 5.189652793351737E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.861411888937
Vee = 238.464701295677
Vecp = 0.000000000000000E+000
T = 229.282740596918
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0294 -229.04142239
-0.0297 -229.04077866
-0.0300 -229.04197983
-0.0303 -229.04362421
-0.0312 -229.04147712
-0.0328 -229.04159145
-0.0359 -229.04188260
=========== ===================
* Number of unique beta determinants 2442426
* Number of unique alpha determinants 2472734
.. >>>>> [ RES MEM : 16.288063 GB ] [ VIRT MEM : 27.456066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26478.108486 s ] [ CPU TIME: 1809192.354078 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41149068
* Number of threads for diagonalization 72
* Memory(Gb) 60.55051785334945
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0055365879 0.004084 0.186E-03
2 -229.0063949251 0.004260 0.771E-05
3 -229.0064191173 0.004300 0.867E-06
4 -229.0064205826 0.004306 0.221E-06
5 -229.0064208259 0.004305 0.168E-07
6 -229.0064208679 0.004304 0.290E-08
7 -229.0064208748 0.004304 0.544E-09
8 -229.0064208762 0.004304 0.118E-09
9 -229.0064208764 0.004304 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 54.306385 GB ] [ VIRT MEM : 74.671413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60686.037256 s ] [ CPU TIME: 4168166.366541 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.983345 GB ] [ VIRT MEM : 27.149422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60690.186701 s ] [ CPU TIME: 4168174.998917 s ] <<<<< ..
* Energy of state 1 -229.0064208764451
* S^2 of state 1 0.4304424303517339E-02
* Saved determinants 41149068
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.147556 GB ] [ VIRT MEM : 23.282322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61024.246213 s ] [ CPU TIME: 4171228.795282 s ] <<<<< ..
* Number of generators 40933231
.. >>>>> [ RES MEM : 15.147556 GB ] [ VIRT MEM : 23.282322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61024.334678 s ] [ CPU TIME: 4171235.149539 s ] <<<<< ..
* Number of selectors 40933231
* Number of comb teeth 93
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.0064208764451
.. >>>>> [ RES MEM : 19.248169 GB ] [ VIRT MEM : 26.782822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61053.746348 s ] [ CPU TIME: 4172313.154350 s ] <<<<< ..
* Number of generators 40933231
.. >>>>> [ RES MEM : 19.248169 GB ] [ VIRT MEM : 26.782822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61053.831075 s ] [ CPU TIME: 4172313.238828 s ] <<<<< ..
* Number of selectors 40933231
* Number of comb teeth 93
* pt2_n_tasks_max 638
* Number of tasks 41191278
* Number of fragmented tasks 4341
* Number of threads for PT2 72
* Memory (Gb) 5.528033485151827
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0362086574 0.117E-02 0.1585744029 0.0058921492 70970.3211
4 -229.0358936488 0.871E-03 0.1567786374 0.0058323110 82701.3325
5 -229.0355885457 0.721E-03 0.1546461675 0.0057875202 91863.9278
6 -229.0353791566 0.605E-03 0.1535378370 0.0057489753 99922.5862
7 -229.0351814250 0.547E-03 0.1520309984 0.0057229327 **********
8 -229.0350021990 0.495E-03 0.1504665269 0.0057068981 **********
9 -229.0353707195 0.588E-03 0.1528924697 0.0057643515 **********
10 -229.0353345600 0.527E-03 0.1526316947 0.0057586214 **********
11 -229.0354790609 0.497E-03 0.1534816738 0.0057837405 **********
12 -229.0356619373 0.491E-03 0.1552154112 0.0057978736 **********
13 -229.0361166290 0.644E-03 0.1588803216 0.0058524748 **********
14 -229.0359943507 0.608E-03 0.1580466907 0.0058328010 **********
15 -229.0359759766 0.568E-03 0.1578308898 0.0058341764 **********
16 -229.0361236327 0.547E-03 0.1587270465 0.0058597227 **********
17 -229.0360163392 0.520E-03 0.1581014099 0.0058405413 **********
18 -229.0361216932 0.502E-03 0.1587719172 0.0058567968 **********
19 -229.0361830760 0.477E-03 0.1592653671 0.0058650556 **********
20 -229.0361096884 0.457E-03 0.1589321016 0.0058494077 **********
21 -229.0362234989 0.447E-03 0.1597281441 0.0058655758 **********
22 -229.0362842642 0.432E-03 0.1599885741 0.0058783898 **********
23 -229.0362535189 0.414E-03 0.1599073565 0.0058707833 **********
24 -229.0362327247 0.397E-03 0.1597718387 0.0058674214 **********
25 -229.0362825848 0.380E-03 0.1601717534 0.0058744026 **********
26 -229.0361971495 0.372E-03 0.1595980923 0.0058609964 **********
27 -229.0361155533 0.367E-03 0.1591166331 0.0058463852 **********
28 -229.0361268818 0.354E-03 0.1590815217 0.0058506237 **********
29 -229.0360601072 0.352E-03 0.1586143880 0.0058405294 **********
30 -229.0359340166 0.342E-03 0.1578419033 0.0058191119 **********
31 -229.0359239889 0.331E-03 0.1577978445 0.0058171874 **********
32 -229.0357804634 0.343E-03 0.1568651423 0.0057942299 **********
33 -229.0357441292 0.331E-03 0.1566101442 0.0057890362 **********
34 -229.0358682435 0.345E-03 0.1574982041 0.0058062638 **********
35 -229.0358878391 0.336E-03 0.1575668926 0.0058108691 **********
36 -229.0358836742 0.326E-03 0.1575559042 0.0058098752 **********
37 -229.0358903775 0.318E-03 0.1576214757 0.0058095895 **********
38 -229.0359066213 0.310E-03 0.1577873093 0.0058107314 **********
39 -229.0358069966 0.298E-03 0.1572021925 0.0057935102 **********
40 -229.0357708617 0.293E-03 0.1569399454 0.0057880930 **********
41 -229.0357696990 0.287E-03 0.1569708106 0.0057865519 **********
42 -229.0358109584 0.284E-03 0.1572333921 0.0057931725 **********
43 -229.0357554821 0.283E-03 0.1568384073 0.0057852005 **********
44 -229.0357823332 0.278E-03 0.1570404631 0.0057881753 **********
45 -229.0357649752 0.273E-03 0.1569635670 0.0057846523 **********
46 -229.0357292908 0.270E-03 0.1567228160 0.0057792201 **********
47 -229.0356844743 0.268E-03 0.1564236496 0.0057723473 **********
48 -229.0356369599 0.266E-03 0.1560620195 0.0057661873 **********
49 -229.0356646764 0.262E-03 0.1562611687 0.0057702670 **********
50 -229.0356287595 0.255E-03 0.1561048840 0.0057627369 **********
51 -229.0356915561 0.258E-03 0.1565518668 0.0057719432 **********
52 -229.0356788340 0.253E-03 0.1564832132 0.0057697735 **********
53 -229.0356755264 0.249E-03 0.1564631792 0.0057694234 **********
54 -229.0356550381 0.245E-03 0.1563499189 0.0057654236 **********
55 -229.0356207397 0.243E-03 0.1561234168 0.0057600201 **********
56 -229.0356335785 0.238E-03 0.1562019255 0.0057626283 **********
57 -229.0356123584 0.235E-03 0.1560659273 0.0057593767 **********
58 -229.0355841900 0.233E-03 0.1558512277 0.0057554747 **********
59 -229.0356001763 0.229E-03 0.1559312010 0.0057585118 **********
60 -229.0355779347 0.226E-03 0.1557720181 0.0057555066 **********
61 -229.0355698893 0.223E-03 0.1557408111 0.0057534198 **********
62 -229.0355908197 0.222E-03 0.1558434049 0.0057575485 **********
63 -229.0355586169 0.220E-03 0.1555991129 0.0057534875 **********
64 -229.0355488900 0.217E-03 0.1555121211 0.0057525148 **********
65 -229.0355528353 0.214E-03 0.1555847093 0.0057522652 **********
66 -229.0355335019 0.211E-03 0.1554301130 0.0057498334 **********
67 -229.0355007731 0.211E-03 0.1552369301 0.0057441475 **********
68 -229.0355405856 0.210E-03 0.1554899749 0.0057505032 **********
69 -229.0355264363 0.207E-03 0.1553744131 0.0057488018 **********
71 -229.0354798278 0.206E-03 0.1550606387 0.0057418040 **********
72 -229.0354604490 0.204E-03 0.1548999899 0.0057393582 **********
73 -229.0354611518 0.201E-03 0.1549121798 0.0057391579 **********
74 -229.0354576950 0.199E-03 0.1548911905 0.0057390513 **********
75 -229.0354407426 0.197E-03 0.1547880379 0.0057363277 **********
76 -229.0354052674 0.197E-03 0.1545451059 0.0057310300 **********
77 -229.0353886119 0.196E-03 0.1544383121 0.0057283069 **********
78 -229.0353612912 0.195E-03 0.1542568855 0.0057240208 **********
79 -229.0353697251 0.190E-03 0.1543291857 0.0057247423 **********
80 -229.0353607600 0.188E-03 0.1542803693 0.0057230369 **********
81 -229.0353394651 0.187E-03 0.1541368477 0.0057197550 **********
82 -229.0353438895 0.184E-03 0.1541609717 0.0057204558 **********
83 -229.0353428572 0.182E-03 0.1541706442 0.0057198562 **********
84 -229.0353409265 0.180E-03 0.1541279412 0.0057201948 **********
85 -229.0353286425 0.181E-03 0.1540602742 0.0057180612 **********
86 -229.0353344512 0.179E-03 0.1541174195 0.0057184090 **********
87 -229.0353175435 0.178E-03 0.1539804071 0.0057163522 **********
88 -229.0353173740 0.176E-03 0.1540043894 0.0057157834 **********
89 -229.0353210958 0.174E-03 0.1540240763 0.0057163706 **********
90 -229.0353202325 0.172E-03 0.1540057585 0.0057166113 **********
91 -229.0353265219 0.172E-03 0.1540416216 0.0057176158 **********
92 -229.0353258683 0.170E-03 0.1540654714 0.0057167489 **********
93 -229.0353198777 0.168E-03 0.1540355318 0.0057155298 **********
94 -229.0353412716 0.168E-03 0.1541726285 0.0057189286 **********
95 -229.0353458794 0.166E-03 0.1542178311 0.0057193719 **********
96 -229.0353460141 0.164E-03 0.1542019791 0.0057198460 **********
97 -229.0353140424 0.165E-03 0.1539841637 0.0057149913 **********
98 -229.0353307520 0.166E-03 0.1540868303 0.0057177722 **********
100 -229.0353185841 0.163E-03 0.1540562927 0.0057147150 **********
101 -229.0353246652 0.161E-03 0.1541005234 0.0057154808 **********
102 -229.0353450575 0.161E-03 0.1542197048 0.0057189510 **********
103 -229.0353205298 0.161E-03 0.1540392835 0.0057156211 **********
104 -229.0353158183 0.160E-03 0.1540211915 0.0057145616 **********
105 -229.0353044430 0.159E-03 0.1539413404 0.0057129652 **********
106 -229.0353003263 0.157E-03 0.1539349064 0.0057117135 **********
107 -229.0352901909 0.156E-03 0.1538749005 0.0057098309 **********
108 -229.0352857094 0.154E-03 0.1538450267 0.0057091912 **********
109 -229.0352758139 0.153E-03 0.1537542703 0.0057083422 **********
110 -229.0352875593 0.152E-03 0.1538731158 0.0057092653 **********
111 -229.0352914304 0.151E-03 0.1539083246 0.0057095685 **********
112 -229.0352876355 0.150E-03 0.1538688641 0.0057092466 **********
113 -229.0352651100 0.150E-03 0.1537322456 0.0057055495 **********
114 -229.0352631983 0.149E-03 0.1537499618 0.0057045590 **********
115 -229.0352601193 0.147E-03 0.1537181944 0.0057042507 **********
116 -229.0352408679 0.146E-03 0.1535955171 0.0057010848 **********
117 -229.0352300743 0.145E-03 0.1535353387 0.0056990621 **********
118 -229.0352077540 0.146E-03 0.1533838837 0.0056957041 **********
119 -229.0352031180 0.145E-03 0.1533567360 0.0056947940 **********
120 -229.0352013396 0.144E-03 0.1533459208 0.0056945039 **********
121 -229.0352019748 0.142E-03 0.1533264931 0.0056952182 **********
122 -229.0352006907 0.141E-03 0.1533273326 0.0056947223 **********
123 -229.0352021340 0.140E-03 0.1533330466 0.0056950199 **********
124 -229.0351916926 0.139E-03 0.1532778423 0.0056930030 **********
125 -229.0351803892 0.139E-03 0.1531918487 0.0056914759 **********
126 -229.0351689844 0.138E-03 0.1531010942 0.0056900409 **********
127 -229.0351612921 0.137E-03 0.1530539006 0.0056887409 **********
128 -229.0351680285 0.136E-03 0.1531002295 0.0056898436 **********
129 -229.0351694334 0.135E-03 0.1531008499 0.0056902138 **********
130 -229.0351679558 0.134E-03 0.1531074496 0.0056894988 **********
131 -229.0351563228 0.133E-03 0.1530386673 0.0056874804 **********
132 -229.0351604835 0.132E-03 0.1530758507 0.0056879064 **********
133 -229.0351378801 0.133E-03 0.1529098125 0.0056847497 **********
134 -229.0351269442 0.133E-03 0.1528403686 0.0056829483 **********
135 -229.0351306163 0.132E-03 0.1528665185 0.0056834251 **********
136 -229.0351334456 0.131E-03 0.1529049589 0.0056835515 **********
137 -229.0351383484 0.130E-03 0.1529350772 0.0056843763 **********
138 -229.0351413966 0.129E-03 0.1529744874 0.0056843396 **********
139 -229.0351401958 0.128E-03 0.1529781270 0.0056839024 **********
140 -229.0351342147 0.127E-03 0.1529289361 0.0056832482 **********
141 -229.0351341948 0.126E-03 0.1529498062 0.0056828077 **********
142 -229.0351244475 0.126E-03 0.1528803059 0.0056813992 **********
143 -229.0350811811 0.128E-03 0.1525675611 0.0056752254 **********
144 -229.0350928086 0.128E-03 0.1526439690 0.0056769909 **********
145 -229.0350776925 0.128E-03 0.1525439447 0.0056745711 **********
146 -229.0350845596 0.127E-03 0.1525698434 0.0056761957 **********
147 -229.0350720705 0.127E-03 0.1524829430 0.0056743044 **********
148 -229.0350616932 0.127E-03 0.1524084937 0.0056728355 **********
149 -229.0350641377 0.126E-03 0.1524295252 0.0056732287 **********
150 -229.0350676216 0.125E-03 0.1524627837 0.0056735449 **********
151 -229.0350709338 0.124E-03 0.1525037933 0.0056735904 **********
152 -229.0350754085 0.119E-03 0.1525334069 0.0056742434 **********
153 -229.0350880827 0.119E-03 0.1526305647 0.0056758832 **********
154 -229.0350861736 0.118E-03 0.1526335384 0.0056752268 **********
155 -229.0350939136 0.117E-03 0.1526765997 0.0056766484 **********
156 -229.0350834463 0.117E-03 0.1526029125 0.0056751000 **********
157 -229.0350831570 0.116E-03 0.1525926482 0.0056752113 **********
158 -229.0350661873 0.117E-03 0.1524823441 0.0056725201 **********
159 -229.0350894353 0.118E-03 0.1526364499 0.0056760925 **********
160 -229.0350855986 0.118E-03 0.1526057155 0.0056756306 **********
161 -229.0350876809 0.117E-03 0.1526229183 0.0056758335 **********
162 -229.0351073966 0.118E-03 0.1527485634 0.0056791914 **********
163 -229.0351246740 0.117E-03 0.1528812706 0.0056816719 **********
164 -229.0351189900 0.116E-03 0.1528336690 0.0056810516 **********
165 -229.0351318733 0.116E-03 0.1529210163 0.0056830166 **********
166 -229.0351352041 0.116E-03 0.1529575613 0.0056833005 **********
167 -229.0351357947 0.115E-03 0.1529693845 0.0056832720 **********
168 -229.0351345610 0.114E-03 0.1529555649 0.0056832234 **********
169 -229.0351367874 0.114E-03 0.1529784674 0.0056833408 **********
170 -229.0351267783 0.113E-03 0.1529059863 0.0056818857 **********
171 -229.0351148748 0.113E-03 0.1528395477 0.0056797550 **********
172 -229.0351180705 0.113E-03 0.1528654422 0.0056800923 **********
173 -229.0351239640 0.113E-03 0.1529221878 0.0056805389 **********
174 -229.0351314152 0.113E-03 0.1529852489 0.0056813796 **********
175 -229.0351457092 0.113E-03 0.1530760086 0.0056837349 **********
176 -229.0351491812 0.113E-03 0.1530987556 0.0056842696 **********
177 -229.0351494717 0.112E-03 0.1531032732 0.0056843184 **********
178 -229.0351527644 0.111E-03 0.1531167265 0.0056849433 **********
179 -229.0351583780 0.111E-03 0.1531440387 0.0056860581 **********
180 -229.0351499344 0.111E-03 0.1530981195 0.0056845379 **********
181 -229.0351417511 0.110E-03 0.1530356299 0.0056834495 **********
182 -229.0351482986 0.110E-03 0.1530749652 0.0056845928 **********
183 -229.0351473527 0.109E-03 0.1530932619 0.0056838869 **********
185 -229.0351385869 0.108E-03 0.1530284527 0.0056827101 **********
186 -229.0351234223 0.109E-03 0.1529253443 0.0056803884 **********
187 -229.0351132350 0.109E-03 0.1528522359 0.0056789267 **********
188 -229.0351102766 0.108E-03 0.1528383486 0.0056783483 **********
189 -229.0351078213 0.108E-03 0.1528064828 0.0056783731 **********
190 -229.0351101969 0.107E-03 0.1528273183 0.0056785535 **********
191 -229.0351245666 0.107E-03 0.1529385215 0.0056803827 **********
192 -229.0351340847 0.107E-03 0.1530074577 0.0056817275 **********
193 -229.0351372837 0.107E-03 0.1530529808 0.0056817455 **********
194 -229.0351410767 0.107E-03 0.1530842259 0.0056822378 **********
195 -229.0351451861 0.106E-03 0.1531264590 0.0056825976 **********
196 -229.0351354808 0.106E-03 0.1530596813 0.0056811506 **********
197 -229.0351428209 0.106E-03 0.1530993894 0.0056824885 **********
198 -229.0351419924 0.105E-03 0.1530992476 0.0056822156 **********
199 -229.0351418271 0.105E-03 0.1530991987 0.0056821287 **********
200 -229.0351388570 0.104E-03 0.1530892311 0.0056814838 **********
201 -229.0351263505 0.105E-03 0.1530070850 0.0056795043 **********
202 -229.0351046484 0.991E-04 0.1528837052 0.0056755060 **********
203 -229.0351023054 0.986E-04 0.1528543864 0.0056755184 **********
204 -229.0351024021 0.981E-04 0.1528516266 0.0056755696 **********
205 -229.0351074661 0.978E-04 0.1528744021 0.0056766145 **********
206 -229.0351104474 0.973E-04 0.1528949689 0.0056770283 **********
207 -229.0351103747 0.969E-04 0.1528919922 0.0056771087 **********
208 -229.0350997160 0.970E-04 0.1528211234 0.0056754735 **********
209 -229.0351028726 0.966E-04 0.1528308123 0.0056762328 **********
210 -229.0350949280 0.964E-04 0.1527731557 0.0056750881 **********
211 -229.0350960479 0.960E-04 0.1527838627 0.0056751646 **********
212 -229.0351014969 0.957E-04 0.1528181824 0.0056760743 **********
213 -229.0350907142 0.958E-04 0.1527452346 0.0056744251 **********
214 -229.0350859177 0.955E-04 0.1527092316 0.0056737480 **********
215 -229.0350834979 0.951E-04 0.1526974511 0.0056732491 **********
216 -229.0351162896 0.940E-04 0.1529436547 0.0056776132 **********
217 -229.0351214995 0.937E-04 0.1529843305 0.0056782960 **********
218 -229.0351256828 0.934E-04 0.1530126965 0.0056789545 **********
219 -229.0351271184 0.930E-04 0.1530164291 0.0056793190 **********
220 -229.0351296774 0.926E-04 0.1530347999 0.0056797297 **********
221 -229.0351247927 0.923E-04 0.1530023117 0.0056789428 **********
222 -229.0351264308 0.919E-04 0.1530078096 0.0056793185 **********
223 -229.0351295142 0.915E-04 0.1530469952 0.0056794532 **********
224 -229.0351285590 0.911E-04 0.1530404614 0.0056792577 **********
225 -229.0351269327 0.907E-04 0.1530329413 0.0056789206 **********
226 -229.0351364847 0.908E-04 0.1530922489 0.0056804825 **********
227 -229.0351523447 0.918E-04 0.1532243148 0.0056823729 **********
228 -229.0351485642 0.915E-04 0.1531903004 0.0056819872 **********
229 -229.0351456662 0.911E-04 0.1531750331 0.0056814194 **********
230 -229.0351461812 0.908E-04 0.1531755389 0.0056816014 **********
231 -229.0351422782 0.904E-04 0.1531549632 0.0056808455 **********
232 -229.0351280041 0.843E-04 0.1530891467 0.0056777922 **********
234 -229.0351212203 0.837E-04 0.1530433249 0.0056767574 **********
235 -229.0351180931 0.834E-04 0.1530320031 0.0056760543 **********
236 -229.0351169992 0.831E-04 0.1530219209 0.0056759401 **********
237 -229.0351329173 0.842E-04 0.1531335570 0.0056782419 **********
238 -229.0351321111 0.839E-04 0.1531184155 0.0056783530 **********
239 -229.0351308748 0.836E-04 0.1531141351 0.0056780549 **********
240 -229.0351285254 0.832E-04 0.1530992278 0.0056776669 **********
241 -229.0351198572 0.833E-04 0.1530401134 0.0056763476 **********
242 -229.0351191374 0.830E-04 0.1530338210 0.0056762529 **********
243 -229.0351110721 0.831E-04 0.1529806531 0.0056749842 **********
244 -229.0351051401 0.829E-04 0.1529354395 0.0056741851 **********
245 -229.0351089808 0.827E-04 0.1529534221 0.0056749433 **********
247 -229.0351157061 0.834E-04 0.1529984287 0.0056759936 **********
248 -229.0351233377 0.834E-04 0.1530414659 0.0056773415 **********
249 -229.0351175827 0.833E-04 0.1529963624 0.0056766249 **********
250 -229.0350998148 0.826E-04 0.1528898328 0.0056735583 **********
251 -229.0351094487 0.829E-04 0.1529556387 0.0056750464 **********
253 -229.0351117623 0.822E-04 0.1529665196 0.0056755148 **********
254 -229.0351084999 0.820E-04 0.1529434891 0.0056750193 **********
255 -229.0351060613 0.817E-04 0.1529365368 0.0056744646 **********
257 -229.0350992964 0.812E-04 0.1528905804 0.0056733930 **********
258 -229.0351071890 0.813E-04 0.1529488804 0.0056744964 **********
259 -229.0351008105 0.812E-04 0.1528990577 0.0056736860 **********
260 -229.0350922778 0.813E-04 0.1528409996 0.0056723850 **********
261 -229.0350961813 0.811E-04 0.1528747671 0.0056728383 **********
262 -229.0350949440 0.808E-04 0.1528617253 0.0056727583 **********
263 -229.0350931595 0.805E-04 0.1528489198 0.0056724923 **********
264 -229.0350981087 0.804E-04 0.1528795994 0.0056733068 **********
265 -229.0351014941 0.801E-04 0.1529022529 0.0056737928 **********
266 -229.0351037877 0.799E-04 0.1529260179 0.0056739936 **********
267 -229.0351050004 0.796E-04 0.1529322635 0.0056742089 **********
268 -229.0350967078 0.797E-04 0.1528746581 0.0056729665 **********
269 -229.0351026355 0.796E-04 0.1529150423 0.0056738614 **********
270 -229.0351230628 0.779E-04 0.1530556912 0.0056769102 **********
271 -229.0351203298 0.776E-04 0.1530419599 0.0056764050 **********
272 -229.0351215193 0.774E-04 0.1530448385 0.0056767493 **********
273 -229.0351230499 0.771E-04 0.1530500458 0.0056770847 **********
274 -229.0351218538 0.768E-04 0.1530446425 0.0056768214 **********
275 -229.0351268562 0.767E-04 0.1530817929 0.0056775566 **********
276 -229.0351378906 0.772E-04 0.1531517564 0.0056793334 **********
277 -229.0351327234 0.771E-04 0.1531132317 0.0056786351 **********
278 -229.0351382738 0.770E-04 0.1531542378 0.0056793959 **********
279 -229.0351467400 0.772E-04 0.1532131883 0.0056806018 **********
280 -229.0351470932 0.770E-04 0.1532231619 0.0056805078 **********
281 -229.0351440574 0.767E-04 0.1532084157 0.0056799551 **********
283 -229.0351436049 0.762E-04 0.1532208912 0.0056795961 **********
284 -229.0351405796 0.760E-04 0.1532012935 0.0056791094 **********
285 -229.0351359018 0.759E-04 0.1531645945 0.0056785028 **********
286 -229.0351313857 0.757E-04 0.1531348722 0.0056777817 **********
287 -229.0351298143 0.755E-04 0.1531227694 0.0056775563 **********
288 -229.0351296092 0.752E-04 0.1531278606 0.0056774004 **********
289 -229.0351247802 0.751E-04 0.1530915702 0.0056767409 **********
290 -229.0351267378 0.749E-04 0.1531118188 0.0056768989 **********
291 -229.0351271846 0.746E-04 0.1531119218 0.0056770210 **********
292 -229.0351076667 0.727E-04 0.1529986558 0.0056736558 **********
293 -229.0351111116 0.725E-04 0.1530294642 0.0056740092 **********
294 -229.0351106554 0.723E-04 0.1530266731 0.0056739120 **********
296 -229.0351231296 0.724E-04 0.1531146461 0.0056757070 **********
297 -229.0351263801 0.723E-04 0.1531339303 0.0056762587 **********
298 -229.0351221196 0.721E-04 0.1531103683 0.0056754993 **********
299 -229.0351202638 0.719E-04 0.1530965079 0.0056752437 **********
300 -229.0351176922 0.717E-04 0.1530830513 0.0056747639 **********
301 -229.0351203052 0.715E-04 0.1531023092 0.0056751511 **********
302 -229.0351278985 0.717E-04 0.1531672799 0.0056760215 **********
304 -229.0351229644 0.713E-04 0.1531295389 0.0056753587 **********
305 -229.0351213436 0.711E-04 0.1531153076 0.0056751712 **********
306 -229.0351201568 0.709E-04 0.1531040373 0.0056750471 **********
307 -229.0351182444 0.707E-04 0.1530962099 0.0056746452 **********
308 -229.0351180575 0.705E-04 0.1530935369 0.0056746501 **********
309 -229.0351150164 0.703E-04 0.1530702038 0.0056742541 **********
310 -229.0351139209 0.701E-04 0.1530708323 0.0056739053 **********
311 -229.0351204998 0.702E-04 0.1531140078 0.0056749187 **********
312 -229.0351147894 0.702E-04 0.1530733908 0.0056740796 **********
313 -229.0351126787 0.700E-04 0.1530577797 0.0056737722 **********
314 -229.0351114278 0.698E-04 0.1530485357 0.0056735831 **********
315 -229.0351096745 0.674E-04 0.1530493888 0.0056730218 **********
316 -229.0351089461 0.672E-04 0.1530476678 0.0056728252 **********
317 -229.0351039080 0.672E-04 0.1530133902 0.0056720522 **********
318 -229.0351021143 0.670E-04 0.1529971739 0.0056718681 **********
319 -229.0351031445 0.668E-04 0.1529974294 0.0056721914 **********
320 -229.0351032665 0.666E-04 0.1529972297 0.0056722681 **********
321 -229.0351054210 0.664E-04 0.1530043278 0.0056728031 **********
322 -229.0351084838 0.663E-04 0.1530336992 0.0056731250 **********
324 -229.0351130744 0.661E-04 0.1530706869 0.0056737256 **********
325 -229.0351126234 0.659E-04 0.1530654206 0.0056737354 **********
326 -229.0351109559 0.658E-04 0.1530523780 0.0056734992 **********
327 -229.0351081387 0.656E-04 0.1530347354 0.0056730231 **********
328 -229.0351095058 0.654E-04 0.1530430432 0.0056732622 **********
329 -229.0351118477 0.653E-04 0.1530578773 0.0056736255 **********
330 -229.0351106321 0.651E-04 0.1530500335 0.0056734237 **********
331 -229.0351090161 0.649E-04 0.1530398598 0.0056731506 **********
332 -229.0351088246 0.647E-04 0.1530353233 0.0056731755 **********
333 -229.0351126376 0.646E-04 0.1530655975 0.0056736653 **********
334 -229.0351094383 0.645E-04 0.1530415708 0.0056732458 **********
335 -229.0351063388 0.644E-04 0.1530185707 0.0056728117 **********
336 -229.0351060972 0.642E-04 0.1530201491 0.0056726964 **********
337 -229.0351041128 0.640E-04 0.1530090968 0.0056723506 **********
338 -229.0351055157 0.639E-04 0.1530197098 0.0056725338 **********
340 -229.0350912174 0.621E-04 0.1529228796 0.0056703274 **********
341 -229.0350874832 0.620E-04 0.1528971239 0.0056697713 **********
342 -229.0350885662 0.619E-04 0.1529045082 0.0056699161 **********
343 -229.0350908852 0.617E-04 0.1529268611 0.0056701272 **********
344 -229.0350893175 0.616E-04 0.1529116746 0.0056700048 **********
345 -229.0350842638 0.616E-04 0.1528773284 0.0056692367 **********
346 -229.0350850697 0.614E-04 0.1528857181 0.0056692870 **********
347 -229.0350886484 0.613E-04 0.1529147115 0.0056697544 **********
348 -229.0350913699 0.612E-04 0.1529391088 0.0056700237 **********
349 -229.0350944386 0.611E-04 0.1529599215 0.0056704863 **********
350 -229.0350922870 0.610E-04 0.1529447594 0.0056701577 **********
351 -229.0350920472 0.608E-04 0.1529418671 0.0056701277 **********
352 -229.0350958164 0.608E-04 0.1529713167 0.0056706271 **********
353 -229.0350971227 0.606E-04 0.1529851787 0.0056707261 **********
355 -229.0350985440 0.605E-04 0.1530015903 0.0056707960 **********
356 -229.0350989248 0.604E-04 0.1530001058 0.0056709518 **********
357 -229.0351008370 0.602E-04 0.1530152363 0.0056711826 **********
358 -229.0350947497 0.604E-04 0.1529743995 0.0056702341 **********
359 -229.0350962035 0.602E-04 0.1529848891 0.0056704161 **********
360 -229.0350957777 0.601E-04 0.1529816128 0.0056703439 **********
361 -229.0350951039 0.599E-04 0.1529804051 0.0056701482 **********
362 -229.0350954635 0.597E-04 0.1529751224 0.0056703917 **********
363 -229.0350948850 0.596E-04 0.1529698186 0.0056703208 **********
364 -229.0350963724 0.594E-04 0.1529820146 0.0056704712 **********
366 -229.0350893619 0.593E-04 0.1529344918 0.0056693980 **********
367 -229.0350864205 0.592E-04 0.1529137274 0.0056689686 **********
368 -229.0350915396 0.565E-04 0.1529225568 0.0056703814 **********
369 -229.0350876406 0.565E-04 0.1528949729 0.0056698089 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.910969 GB ] [ VIRT MEM : 27.213249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317304.884080 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 40933231
.. >>>>> [ RES MEM : 18.910969 GB ] [ VIRT MEM : 27.213249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317304.968734 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 40933231
* Number of comb teeth 93
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9442099434099025
Summary at N_det = 41149068
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.00642088
# PT2 -0.02866676 0.00005650
# rPT2 -0.02850515 0.00005618
#
# E+PT2 -229.03508764 0.00005650
# E+rPT2 -229.03492602 0.00005618
# ============ =============================
N_det = 41149068
N_states = 1
* State 1
< S^2 > = 4.304424303517339E-003
E = -229.006420876445
Variance = 0.152894972936187
PT norm = 7.529813376923319E-002
PT2 = -2.866676418048950E-002
rPT2 = -2.850514545171115E-002
E+PT2 = -229.035087640626 +/- 5.650241553239065E-005
E+rPT2 = -229.034926021897 +/- 5.618386375885403E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.861798343180
Vee = 238.462521778721
Vecp = 0.000000000000000E+000
T = 229.284625909225
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0291 -229.04054773
-0.0294 -229.04085647
-0.0297 -229.04072742
-0.0300 -229.04133684
-0.0303 -229.04242835
-0.0312 -229.04142490
-0.0328 -229.04154699
=========== ===================
* Number of unique beta determinants 2893073
* Number of unique alpha determinants 2915145
.. >>>>> [ RES MEM : 30.067604 GB ] [ VIRT MEM : 39.915333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 338081.699076 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 82298136
* Number of threads for diagonalization 72
* Memory(Gb) 116.1921725347638
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0064208768 0.004304 0.519E-02
2 -229.0304772157 0.000706 0.268E-02
3 -229.0328931695 0.000632 0.256E-03
4 -229.0333576508 0.000644 0.373E-04
5 -229.0334657140 0.000667 0.866E-05
Reference in New Issue Copy Permalink