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Add imidazole out
2020-10-28 11:47:46 +01:00
Date: 28/10/2020 11:09:03
===============
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 : imidazole
Task server running : tcp://172.28.0.238:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046123 s ] [ CPU TIME: 3.082134 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072174 s ] [ CPU TIME: 4.783097 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075225 s ] [ CPU TIME: 4.984984 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083001 s ] [ CPU TIME: 5.497237 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089149 s ] [ CPU TIME: 5.896811 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011368 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101178 s ] [ CPU TIME: 6.706848 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106239 s ] [ CPU TIME: 7.008061 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110280 s ] [ CPU TIME: 7.252115 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114754 s ] [ CPU TIME: 7.550555 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115949 s ] [ CPU TIME: 7.632161 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230173 s ] [ CPU TIME: 14.751890 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013237 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.234240 s ] [ CPU TIME: 15.015492 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013264 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237705 s ] [ CPU TIME: 15.244823 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013275 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.240790 s ] [ CPU TIME: 15.448633 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 257.252062000000 s
wall time : 4.05224418640137 s ( x 63.4838499770802 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.087730 GB ] [ VIRT MEM : 5.141483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.189623 s ] [ CPU TIME: 265.271388 s ] <<<<< ..
Buffers : 25.31765 MB / core
28.42105 % in 2.90592813491821 s 37.1810646057129 MB
Molecular integrals provided:
Size of MO map 84.7310371398926 MB
Number of MO integrals: 4462850
cpu time : 275.978895000000 s
wall time : 4.35100412368774 s ( x 63.4287826797302 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.563087 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.522064 s ] [ CPU TIME: 541.051227 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.563087 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.524184 s ] [ CPU TIME: 541.201749 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.563797 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.544354 s ] [ CPU TIME: 542.631575 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.563797 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.545145 s ] [ CPU TIME: 542.688210 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.566814 GB ] [ VIRT MEM : 5.691513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.567628 s ] [ CPU TIME: 544.286316 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.566982 GB ] [ VIRT MEM : 5.691513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.592633 s ] [ CPU TIME: 546.031758 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.566982 GB ] [ VIRT MEM : 5.691513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.593428 s ] [ CPU TIME: 546.088570 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.568180 GB ] [ VIRT MEM : 5.694500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.594555 s ] [ CPU TIME: 546.161585 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.597067 s ] [ CPU TIME: 546.336096 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.597829 s ] [ CPU TIME: 546.390781 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.613754 s ] [ CPU TIME: 547.518956 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.614529 s ] [ CPU TIME: 547.574292 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.174313 GB ] [ VIRT MEM : 7.603832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.026482 s ] [ CPU TIME: 574.099013 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.174313 GB ] [ VIRT MEM : 7.603832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.058159 s ] [ CPU TIME: 574.637165 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.087378 s ] [ CPU TIME: 576.542910 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.088740 s ] [ CPU TIME: 576.637293 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.095715 s ] [ CPU TIME: 577.021617 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.098352 s ] [ CPU TIME: 577.206342 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.103692 s ] [ CPU TIME: 577.582572 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.104506 s ] [ CPU TIME: 577.639993 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.123017 s ] [ CPU TIME: 578.933659 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.123833 s ] [ CPU TIME: 578.992799 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.124194 s ] [ CPU TIME: 579.018391 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.129016 s ] [ CPU TIME: 579.359951 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.183235 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.138566 s ] [ CPU TIME: 580.042959 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.183235 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.139356 s ] [ CPU TIME: 580.099376 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.183235 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.147946 s ] [ CPU TIME: 580.708372 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.183659 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.176753 s ] [ CPU TIME: 582.748290 s ] <<<<< ..
* Energy of state 1 -224.8353567148056
* 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 : 1.184509 GB ] [ VIRT MEM : 7.674801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.219673 s ] [ CPU TIME: 585.782435 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.184509 GB ] [ VIRT MEM : 7.674801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.220549 s ] [ CPU TIME: 585.845136 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.185257 GB ] [ VIRT MEM : 7.677788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.221740 s ] [ CPU TIME: 585.923520 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.185257 GB ] [ VIRT MEM : 7.677788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.222121 s ] [ CPU TIME: 585.950806 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.185257 GB ] [ VIRT MEM : 7.677788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.222489 s ] [ CPU TIME: 585.977712 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8353567148056
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.188351 GB ] [ VIRT MEM : 7.688511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.259906 s ] [ CPU TIME: 587.952355 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.188602 GB ] [ VIRT MEM : 7.688515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.686094 s ] [ CPU TIME: 600.384671 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.189083 GB ] [ VIRT MEM : 7.688515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.747083 s ] [ CPU TIME: 604.689244 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 : 1.189129 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.788462 s ] [ CPU TIME: 607.580345 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4130542293404974E-11
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.83535671
# PT2 -0.89082840 0.00000000
# rPT2 -0.62615884 0.00000000
#
# E+PT2 -225.72618511 0.00000000
# E+rPT2 -225.46151555 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.835356714806
Variance = 2.44224735132157
PT norm = 0.650144270036847
PT2 = -0.890828395252283
rPT2 = -0.626158836888225
E+PT2 = -225.726185110058 +/- 0.000000000000000E+000
E+rPT2 = -225.461515551694 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.189129 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.790501 s ] [ CPU TIME: 607.724540 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 163.504349721064
Ven = -852.571191688901
Vee = 239.643969137376
Vecp = 0.000000000000000E+000
T = 224.587516115656
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.189167 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.809652 s ] [ CPU TIME: 609.072710 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.189167 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.812908 s ] [ CPU TIME: 609.294796 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.189167 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.816400 s ] [ CPU TIME: 609.534341 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.189716 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.841242 s ] [ CPU TIME: 611.273509 s ] <<<<< ..
* Energy of state 1 -224.8546821798998
* 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 : 1.189888 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.892434 s ] [ CPU TIME: 614.899273 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.189888 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.892804 s ] [ CPU TIME: 614.926439 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8546821798998
.. >>>>> [ RES MEM : 1.193913 GB ] [ VIRT MEM : 7.691505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.899942 s ] [ CPU TIME: 615.438238 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.193913 GB ] [ VIRT MEM : 7.691505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.900357 s ] [ CPU TIME: 615.468114 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) 0.4436166398227215E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -225.7009979280 0.00 2.4084555480 0.3701551060 0.2800
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.196686 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.199734 s ] [ CPU TIME: 630.317792 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.196686 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.200117 s ] [ CPU TIME: 630.345324 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 0.3033804709923841E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.85468218
# PT2 -0.84631575 0.00000000
# rPT2 -0.61767879 0.00000000
#
# E+PT2 -225.70099793 0.00000000
# E+rPT2 -225.47236097 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.854682179900
Variance = 2.40845554795961
PT norm = 0.608403735979569
PT2 = -0.846315748106874
rPT2 = -0.617678790108710
E+PT2 = -225.700997928007 +/- 0.000000000000000E+000
E+rPT2 = -225.472360970009 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.527866760656
Vee = 239.574847589694
Vecp = 0.000000000000000E+000
T = 224.593987269999
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6262 -226.26233124
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.196827 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.240642 s ] [ CPU TIME: 633.164879 s ] <<<<< ..
* Energy of state 1 -224.8634356354191
* S^2 of state 1 0.3405328792534657E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.290478 s ] [ CPU TIME: 636.676869 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.290850 s ] [ CPU TIME: 636.704010 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8634356354191
.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.295106 s ] [ CPU TIME: 637.008893 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.295475 s ] [ CPU TIME: 637.035866 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) 0.4490318521857261E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -225.6889650098 0.00 2.3932585449 0.3450076743 0.3008
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.197327 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.615943 s ] [ CPU TIME: 652.623924 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.197327 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.616327 s ] [ CPU TIME: 652.650651 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 0.4374672785812827E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.86343564
# PT2 -0.82552937 0.00000000
# rPT2 -0.61377298 0.00000000
#
# E+PT2 -225.68896501 0.00000000
# E+rPT2 -225.47720862 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.405328792534657E-003
E = -224.863435635419
Variance = 2.39325854493453
PT norm = 0.587373538951975
PT2 = -0.825529374338974
rPT2 = -0.613772984449752
E+PT2 = -225.688965009758 +/- 0.000000000000000E+000
E+rPT2 = -225.477208619869 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.507489537215
Vee = 239.543297007686
Vecp = 0.000000000000000E+000
T = 224.596407173046
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6177 -226.23898654
-0.6262 -226.25609215
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.197369 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.657640 s ] [ CPU TIME: 655.461395 s ] <<<<< ..
* Energy of state 1 -224.8730403377965
* S^2 of state 1 0.5730099599701634E-04
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.710921 s ] [ CPU TIME: 659.166760 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.711305 s ] [ CPU TIME: 659.193952 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8730403377965
.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.715648 s ] [ CPU TIME: 659.501135 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.716028 s ] [ CPU TIME: 659.527699 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) 0.4598622769117355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -225.6795690816 0.00 2.3704976225 0.3293937939 0.3084
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.197628 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.041360 s ] [ CPU TIME: 676.267324 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.197628 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.041732 s ] [ CPU TIME: 676.293024 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 0.5848109454909571E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.87304034
# PT2 -0.80652874 0.00000000
# rPT2 -0.60668911 0.00000000
#
# E+PT2 -225.67956908 0.00000000
# E+rPT2 -225.47972945 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 5.730099599701634E-005
E = -224.873040337796
Variance = 2.37049762250713
PT norm = 0.573928387455376
PT2 = -0.806528743824048
rPT2 = -0.606689114623818
E+PT2 = -225.679569081621 +/- 0.000000000000000E+000
E+rPT2 = -225.479729452420 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.492819908563
Vee = 239.510803125488
Vecp = 0.000000000000000E+000
T = 224.604626724215
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6138 -225.69562298
-0.6177 -225.86394461
-0.6262 -226.06394359
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.198460 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.084350 s ] [ CPU TIME: 679.209951 s ] <<<<< ..
* Energy of state 1 -224.8847259749828
* S^2 of state 1 0.1545016657252387E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 18
* Number of unique alpha determinants 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.137366 s ] [ CPU TIME: 682.868515 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.137731 s ] [ CPU TIME: 682.894727 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8847259749828
.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.142348 s ] [ CPU TIME: 683.221068 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.142710 s ] [ CPU TIME: 683.246981 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) 0.4815231263637543E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -225.6688387251 0.00 2.3391880918 0.3145298629 0.3850
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.199245 GB ] [ VIRT MEM : 7.693916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.545489 s ] [ CPU TIME: 705.616349 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.199245 GB ] [ VIRT MEM : 7.693916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.545859 s ] [ CPU TIME: 705.640123 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 0.7643886159264490E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.88472597
# PT2 -0.78411275 0.00000000
# rPT2 -0.59649672 0.00000000
#
# E+PT2 -225.66883873 0.00000000
# E+rPT2 -225.48122269 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.545016657252387E-003
E = -224.884725974983
Variance = 2.33918809179883
PT norm = 0.560829620222833
PT2 = -0.784112750084141
rPT2 = -0.596496718867075
E+PT2 = -225.668838725067 +/- 0.000000000000000E+000
E+rPT2 = -225.481222693850 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.550354855347
Vee = 239.523941197702
Vecp = 0.000000000000000E+000
T = 224.637337961599
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6067 -225.56861271
-0.6138 -225.61646811
-0.6177 -225.70651121
-0.6262 -225.86663087
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.200024 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.590508 s ] [ CPU TIME: 708.620283 s ] <<<<< ..
* Energy of state 1 -224.8973525971618
* S^2 of state 1 0.5323709182876757E-03
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 33
* Number of unique alpha determinants 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.683639 s ] [ CPU TIME: 715.115012 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.683984 s ] [ CPU TIME: 715.140315 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8973525971618
.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.688504 s ] [ CPU TIME: 715.464104 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.688840 s ] [ CPU TIME: 715.489368 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) 0.5248448252677918E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
78 -225.6581015662 0.00 2.3050283292 0.2988461658 0.6388
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.200912 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.473943 s ] [ CPU TIME: 767.767167 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.200912 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.474318 s ] [ CPU TIME: 767.794289 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 0.9571589941698430E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.89735260
# PT2 -0.76074897 0.00000000
# rPT2 -0.58571137 0.00000000
#
# E+PT2 -225.65810157 0.00000000
# E+rPT2 -225.48306397 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 5.323709182876757E-004
E = -224.897352597162
Variance = 2.30502832916077
PT norm = 0.546668241059786
PT2 = -0.760748969084922
rPT2 = -0.585711371466440
E+PT2 = -225.658101566247 +/- 0.000000000000000E+000
E+rPT2 = -225.483063968628 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.574877662601
Vee = 239.514618551984
Vecp = 0.000000000000000E+000
T = 224.658556792392
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5965 -225.58305663
-0.6067 -225.57619135
-0.6138 -225.59952661
-0.6177 -225.65379838
-0.6262 -225.76312278
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.205318 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.527337 s ] [ CPU TIME: 771.520007 s ] <<<<< ..
* Energy of state 1 -224.9112710735734
* S^2 of state 1 0.4801798471140986E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 67
* Number of unique alpha determinants 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.583166 s ] [ CPU TIME: 775.397469 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.583539 s ] [ CPU TIME: 775.424218 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9112710735734
.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.588450 s ] [ CPU TIME: 775.771810 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.588817 s ] [ CPU TIME: 775.798110 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) 0.6114882230758667E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
155 -225.6481073784 0.00 2.2713775056 0.2829717379 0.9218
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.205582 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.531875 s ] [ CPU TIME: 838.730313 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.205582 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.532268 s ] [ CPU TIME: 838.757415 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 0.1167492303329912
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.91127107
# PT2 -0.73683630 0.00000000
# rPT2 -0.57431998 0.00000000
#
# E+PT2 -225.64810738 0.00000000
# E+rPT2 -225.48559106 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 4.801798471140986E-003
E = -224.911271073573
Variance = 2.27137750561114
PT norm = 0.531950879187600
PT2 = -0.736836304842853
rPT2 = -0.574319981566421
E+PT2 = -225.648107378416 +/- 0.000000000000000E+000
E+rPT2 = -225.485591055140 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.593184845876
Vee = 239.502895421162
Vecp = 0.000000000000000E+000
T = 224.674668630077
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5857 -225.61299924
-0.5965 -225.59876207
-0.6067 -225.58902502
-0.6138 -225.60022999
-0.6177 -225.63519244
-0.6262 -225.71104711
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.209885 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.636971 s ] [ CPU TIME: 846.158708 s ] <<<<< ..
* Energy of state 1 -224.9295205665536
* S^2 of state 1 0.1448774443239312E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 124
* Number of unique alpha determinants 124
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.693926 s ] [ CPU TIME: 850.043457 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.694317 s ] [ CPU TIME: 850.071189 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9295205665536
.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.698913 s ] [ CPU TIME: 850.396155 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.699299 s ] [ CPU TIME: 850.423708 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) 0.7847750186920166E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
151 -225.6369792880 0.416E-02 2.2331818032 0.2647183926 1.0543
313 -225.6373309920 0.00 2.2263934427 0.2652417521 1.6560
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.210182 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.375898 s ] [ CPU TIME: 964.955222 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.210182 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.376311 s ] [ CPU TIME: 964.982227 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 0.1440715523060820
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.92952057
# PT2 -0.70781043 0.00000000
# rPT2 -0.55942702 0.00000000
#
# E+PT2 -225.63733099 0.00000000
# E+rPT2 -225.48894759 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.448774443239312E-002
E = -224.929520566554
Variance = 2.22639344272588
PT norm = 0.515016263894792
PT2 = -0.707810425441260
rPT2 = -0.559427021974105
E+PT2 = -225.637330991995 +/- 0.000000000000000E+000
E+rPT2 = -225.488947588528 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.571308612588
Vee = 239.458754016687
Vecp = 0.000000000000000E+000
T = 224.678684308283
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5743 -225.61502968
-0.5857 -225.61420885
-0.5965 -225.60654759
-0.6067 -225.59865945
-0.6138 -225.60371656
-0.6177 -225.62623965
-0.6262 -225.67856170
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.583493 s ] [ CPU TIME: 979.631563 s ] <<<<< ..
* Energy of state 1 -224.9545586724030
* S^2 of state 1 0.2353777493539711E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 205
* Number of unique alpha determinants 204
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.647659 s ] [ CPU TIME: 983.828613 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.648042 s ] [ CPU TIME: 983.855742 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9545586724030
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.653095 s ] [ CPU TIME: 984.218778 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.653461 s ] [ CPU TIME: 984.245363 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) 0.1131348609924316E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.4814500724 0.165 2.0973304740 0.1743396921 1.0734
428 -225.6209827695 0.321E-02 2.1601039119 0.2409912444 2.0763
630 -225.6238988868 0.00 2.1641740417 0.2424314635 2.8367
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.222244 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.508620 s ] [ CPU TIME: 1180.210357 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.222244 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.508999 s ] [ CPU TIME: 1180.236232 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 0.1811755923470195
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.95455867
# PT2 -0.66934021 0.00000000
# rPT2 -0.53873411 0.00000000
#
# E+PT2 -225.62389889 0.00000000
# E+rPT2 -225.49329279 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.353777493539711E-002
E = -224.954558672403
Variance = 2.16417404170490
PT norm = 0.492373296866571
PT2 = -0.669340214372337
rPT2 = -0.538734114559855
E+PT2 = -225.623898886775 +/- 0.000000000000000E+000
E+rPT2 = -225.493292786963 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.651878088675
Vee = 239.472579613070
Vecp = 0.000000000000000E+000
T = 224.720390082138
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5594 -225.60641883
-0.5743 -225.60970875
-0.5857 -225.61081524
-0.5965 -225.60760394
-0.6067 -225.60282461
-0.6138 -225.60526404
-0.6177 -225.61960824
=========== ===================
* Number of unique alpha determinants 363
* Number of unique beta determinants 364
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.558552 s ] [ CPU TIME: 1183.664061 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.559606 s ] [ CPU TIME: 1183.738888 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.560898 s ] [ CPU TIME: 1183.830291 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.561662 s ] [ CPU TIME: 1183.884332 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.562013 s ] [ CPU TIME: 1183.908949 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) 0.2897430211305618E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -224.9546863023 0.023543 0.173E-01
2 -224.9871125099 0.029801 0.113E-02
3 -224.9873940669 0.029236 0.392E-04
4 -224.9874205682 0.029703 0.607E-06
5 -224.9874211960 0.029723 0.143E-07
6 -224.9874212136 0.029723 0.402E-09
7 -224.9874212141 0.029723 0.749E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.650937 s ] [ CPU TIME: 1190.228816 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.651329 s ] [ CPU TIME: 1190.256919 s ] <<<<< ..
* Energy of state 1 -224.9874212141233
* S^2 of state 1 0.2972263793388948E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.726768 s ] [ CPU TIME: 1194.782608 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.727152 s ] [ CPU TIME: 1194.810373 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9874212141233
.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.738692 s ] [ CPU TIME: 1195.635761 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.739072 s ] [ CPU TIME: 1195.663123 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1824638843536377E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.6086073870 0.349E-03 2.0788500844 0.2154988183 1.7356
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.225052 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.877963 s ] [ CPU TIME: 1341.308150 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.225052 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.878341 s ] [ CPU TIME: 1341.330691 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2292457053127466
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.98742121
# PT2 -0.62147274 0.00012873
# rPT2 -0.51126090 0.00010590
#
# E+PT2 -225.60889396 0.00012873
# E+rPT2 -225.49868212 0.00010590
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.972263793388948E-002
E = -224.987421214123
Variance = 2.07987462041027
PT norm = 0.464293755518855
PT2 = -0.621472744781646
rPT2 = -0.511260901314285
E+PT2 = -225.608893958905 +/- 1.287309004385350E-004
E+rPT2 = -225.498682115438 +/- 1.059017901232803E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.644956931531
Vee = 239.413769236280
Vecp = 0.000000000000000E+000
T = 224.739416760064
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5387 -225.59897446
-0.5594 -225.60189458
-0.5743 -225.60464556
-0.5857 -225.60623870
-0.5965 -225.60526975
-0.6067 -225.60284352
-0.6138 -225.60433737
=========== ===================
* Number of unique alpha determinants 642
* Number of unique beta determinants 642
.. >>>>> [ RES MEM : 1.225201 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.934442 s ] [ CPU TIME: 1344.956735 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) 0.5416225641965866E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -224.9874626408 0.029709 0.207E-01
2 -225.0290144274 0.035706 0.160E-02
3 -225.0294627852 0.034821 0.447E-04
4 -225.0295053988 0.035350 0.109E-05
5 -225.0295066315 0.035370 0.375E-07
6 -225.0295066789 0.035370 0.827E-09
7 -225.0295066800 0.035370 0.175E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.228439 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.973746 s ] [ CPU TIME: 1347.723564 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.228439 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.974158 s ] [ CPU TIME: 1347.753026 s ] <<<<< ..
* Energy of state 1 -225.0295066799959
* S^2 of state 1 0.3536978771397637E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.083679 s ] [ CPU TIME: 1353.669477 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.084067 s ] [ CPU TIME: 1353.697520 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0295066799959
.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.094519 s ] [ CPU TIME: 1354.445550 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.094890 s ] [ CPU TIME: 1354.472496 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3210977911949157E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5927941315 0.764E-03 1.9700788351 0.1849352425 3.1293
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.246227 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.628152 s ] [ CPU TIME: 1598.585314 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.246227 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.628530 s ] [ CPU TIME: 1598.611198 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2898071040663510
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.02950668
# PT2 -0.56376856 0.00021314
# rPT2 -0.47577828 0.00017987
#
# E+PT2 -225.59327524 0.00021314
# E+rPT2 -225.50528496 0.00017987
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.536978771397637E-002
E = -225.029506679996
Variance = 1.97455438782545
PT norm = 0.430046124765216
PT2 = -0.563768559954511
rPT2 = -0.475778281798775
E+PT2 = -225.593275239950 +/- 2.131391014977041E-004
E+rPT2 = -225.505284961795 +/- 1.798733783645095E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.671943889183
Vee = 239.359754230124
Vecp = 0.000000000000000E+000
T = 224.778333258000
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5113 -225.59382101
-0.5387 -225.59585950
-0.5594 -225.59810012
-0.5743 -225.60028332
-0.5857 -225.60182514
-0.5965 -225.60184420
-0.6067 -225.60079806
=========== ===================
* Number of unique alpha determinants 1074
* Number of unique beta determinants 1074
.. >>>>> [ RES MEM : 1.246292 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.687458 s ] [ CPU TIME: 1602.631606 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) 0.1008750125765800E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0295229319 0.035390 0.219E-01
2 -225.0796956010 0.037381 0.147E-02
3 -225.0801943007 0.036128 0.392E-04
4 -225.0802382584 0.036447 0.606E-06
5 -225.0802390989 0.036456 0.190E-07
6 -225.0802391231 0.036454 0.546E-09
7 -225.0802391238 0.036454 0.175E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.252171 GB ] [ VIRT MEM : 7.872982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.761844 s ] [ CPU TIME: 1607.955803 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.250977 GB ] [ VIRT MEM : 7.870682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.762429 s ] [ CPU TIME: 1607.998222 s ] <<<<< ..
* Energy of state 1 -225.0802391237857
* S^2 of state 1 0.3645387111518927E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.248062 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.934684 s ] [ CPU TIME: 1616.405323 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.248062 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.935088 s ] [ CPU TIME: 1616.434425 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 79
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0802391237857
.. >>>>> [ RES MEM : 1.249561 GB ] [ VIRT MEM : 7.868740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.944407 s ] [ CPU TIME: 1617.101988 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.249561 GB ] [ VIRT MEM : 7.868740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.944789 s ] [ CPU TIME: 1617.129860 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 79
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5983611345291138E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5808982692 0.155E-02 1.8456474326 0.1548293650 5.7957
19 -225.5810110735 0.169E-03 1.8463360190 0.1548423830 6.9974
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.304996 GB ] [ VIRT MEM : 7.929977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.424985 s ] [ CPU TIME: 2140.494476 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.304996 GB ] [ VIRT MEM : 7.929977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.425376 s ] [ CPU TIME: 2140.523091 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 79
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3608823713633518
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.08023912
# PT2 -0.50082929 0.00012621
# rPT2 -0.43368332 0.00010929
#
# E+PT2 -225.58106841 0.00012621
# E+rPT2 -225.51392244 0.00010929
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.645387111518927E-002
E = -225.080239123786
Variance = 1.84720938965504
PT norm = 0.393480862801482
PT2 = -0.500829288182231
rPT2 = -0.433683318840410
E+PT2 = -225.581068411968 +/- 1.262072840208555E-004
E+rPT2 = -225.513922442626 +/- 1.092867272092990E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.683950316761
Vee = 239.284194293993
Vecp = 0.000000000000000E+000
T = 224.815167177919
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4758 -225.60291008
-0.5113 -225.59912539
-0.5387 -225.59859109
-0.5594 -225.59922302
-0.5743 -225.60029278
-0.5857 -225.60120395
-0.5965 -225.60127840
=========== ===================
* Number of unique alpha determinants 1768
* Number of unique beta determinants 1769
.. >>>>> [ RES MEM : 1.307781 GB ] [ VIRT MEM : 7.929977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.569461 s ] [ CPU TIME: 2150.670087 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) 0.1893080025911331E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0802456053 0.036456 0.232E-01
2 -225.1384957054 0.039252 0.145E-02
3 -225.1390814880 0.037906 0.427E-04
4 -225.1391330313 0.038163 0.825E-06
5 -225.1391343793 0.038173 0.328E-07
6 -225.1391344334 0.038170 0.108E-08
7 -225.1391344351 0.038171 0.309E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.318157 GB ] [ VIRT MEM : 7.939156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.715121 s ] [ CPU TIME: 2161.124536 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.315807 GB ] [ VIRT MEM : 7.934566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.715888 s ] [ CPU TIME: 2161.180107 s ] <<<<< ..
* Energy of state 1 -225.1391344350911
* S^2 of state 1 0.3817127766922874E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.317127 GB ] [ VIRT MEM : 7.934566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.108051 s ] [ CPU TIME: 2181.202053 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.317127 GB ] [ VIRT MEM : 7.934566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.108455 s ] [ CPU TIME: 2181.231065 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 95
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.1391344350911
.. >>>>> [ RES MEM : 1.316376 GB ] [ VIRT MEM : 7.930660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.119021 s ] [ CPU TIME: 2181.977982 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.316376 GB ] [ VIRT MEM : 7.930660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.119418 s ] [ CPU TIME: 2182.006821 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 95
* pt2_n_tasks_max 2
* Number of tasks 10667
* Number of fragmented tasks 427
* Number of threads for PT2 72
* Memory (Gb) 0.1153251409530640
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5716445611 0.309E-02 1.6932668071 0.1251010662 5.5187
7 -225.5726855356 0.898E-03 1.6985001353 0.1252708795 6.7314
9 -225.5724323953 0.507E-03 1.6974142302 0.1252154866 7.7374
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.458092 GB ] [ VIRT MEM : 8.059273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.790030 s ] [ CPU TIME: 2794.416257 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.458092 GB ] [ VIRT MEM : 8.059273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.790444 s ] [ CPU TIME: 2794.446541 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 95
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4411172643340290
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.13913444
# PT2 -0.43306354 0.00037219
# rPT2 -0.38487753 0.00033078
#
# E+PT2 -225.57219798 0.00037219
# E+rPT2 -225.52401197 0.00033078
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.817127766922874E-002
E = -225.139134435091
Variance = 1.69575563009074
PT norm = 0.353833709860418
PT2 = -0.433063540784933
rPT2 = -0.384877530480002
E+PT2 = -225.572197975876 +/- 3.721941003048652E-004
E+rPT2 = -225.524011965571 +/- 3.307808963204839E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.704181642347
Vee = 239.200825829702
Vecp = 0.000000000000000E+000
T = 224.859871656491
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4337 -225.60357693
-0.4758 -225.60329939
-0.5113 -225.60129689
-0.5387 -225.60052619
-0.5594 -225.60057806
-0.5743 -225.60106041
-0.5857 -225.60155492
=========== ===================
* Number of unique alpha determinants 2996
* Number of unique beta determinants 2995
.. >>>>> [ RES MEM : 1.458652 GB ] [ VIRT MEM : 8.059273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.892823 s ] [ CPU TIME: 2801.649629 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) 0.3613587096333504E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.1391440690 0.038185 0.237E-01
2 -225.2044218072 0.038870 0.144E-02
3 -225.2050995004 0.037540 0.448E-04
4 -225.2051609234 0.037743 0.686E-06
5 -225.2051622324 0.037744 0.208E-07
6 -225.2051622691 0.037739 0.638E-09
7 -225.2051622702 0.037739 0.206E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.479927 GB ] [ VIRT MEM : 8.082424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.256464 s ] [ CPU TIME: 2827.735765 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.472622 GB ] [ VIRT MEM : 8.068554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.257889 s ] [ CPU TIME: 2827.838678 s ] <<<<< ..
* Energy of state 1 -225.2051622701586
* S^2 of state 1 0.3773942216082476E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.468155 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.675982 s ] [ CPU TIME: 2845.948148 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.468155 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.676421 s ] [ CPU TIME: 2845.980322 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.2051622701586
.. >>>>> [ RES MEM : 1.467899 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.688224 s ] [ CPU TIME: 2846.827257 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.467899 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.688644 s ] [ CPU TIME: 2846.857750 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21748
* Number of fragmented tasks 634
* Number of threads for PT2 72
* Memory (Gb) 0.2262656152248383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5671025444 0.392E-03 1.5189493192 0.0968418683 7.4871
6 -225.5681344871 0.116E-02 1.5232617259 0.0971546247 8.9065
9 -225.5672538536 0.100E-02 1.5183923864 0.0969854940 10.5254
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.742355 GB ] [ VIRT MEM : 8.311306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.557494 s ] [ CPU TIME: 3619.420423 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.742355 GB ] [ VIRT MEM : 8.311306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.557917 s ] [ CPU TIME: 3619.451344 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5284614001362293
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.20516227
# PT2 -0.36195880 0.00090301
# rPT2 -0.32997224 0.00082321
#
# E+PT2 -225.56712107 0.00090301
# E+rPT2 -225.53513451 0.00082321
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.773942216082476E-002
E = -225.205162270159
Variance = 1.51844469262310
PT norm = 0.311347234539077
PT2 = -0.361958795990863
rPT2 = -0.329972243477481
E+PT2 = -225.567121066149 +/- 9.030067759687425E-004
E+rPT2 = -225.535134513636 +/- 8.232074342221403E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.700047997804
Vee = 239.095882732013
Vecp = 0.000000000000000E+000
T = 224.894653274569
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3849 -225.60197930
-0.4337 -225.60264412
-0.4758 -225.60278788
-0.5113 -225.60179904
-0.5387 -225.60125919
-0.5594 -225.60119581
-0.5743 -225.60144005
=========== ===================
* Number of unique alpha determinants 5346
* Number of unique beta determinants 5347
.. >>>>> [ RES MEM : 1.743450 GB ] [ VIRT MEM : 8.311306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.779889 s ] [ CPU TIME: 3635.204473 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) 0.7024173438549042E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2051657847 0.037739 0.226E-01
2 -225.2747336937 0.034765 0.122E-02
3 -225.2754116496 0.033573 0.447E-04
4 -225.2754771446 0.033683 0.889E-06
5 -225.2754789105 0.033669 0.482E-07
6 -225.2754789899 0.033662 0.157E-08
7 -225.2754789927 0.033662 0.546E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.776955 GB ] [ VIRT MEM : 8.355312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.942221 s ] [ CPU TIME: 3718.681876 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.762291 GB ] [ VIRT MEM : 8.327473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.944583 s ] [ CPU TIME: 3718.851994 s ] <<<<< ..
* Energy of state 1 -225.2754789927349
* S^2 of state 1 0.3366213091306445E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.751534 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.758283 s ] [ CPU TIME: 3756.492766 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.751534 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.758757 s ] [ CPU TIME: 3756.527357 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.2754789927349
.. >>>>> [ RES MEM : 1.750568 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.772398 s ] [ CPU TIME: 3757.506384 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.750568 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.772864 s ] [ CPU TIME: 3757.540110 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 57213
* Number of fragmented tasks 13496
* Number of threads for PT2 72
* Memory (Gb) 0.4481462657451630
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5651020197 0.195E-02 1.3084366939 0.0715673041 9.1842
7 -225.5653679310 0.846E-03 1.3101623004 0.0715815064 12.4117
8 -225.5660423590 0.892E-03 1.3122696766 0.0717769132 13.5849
13 -225.5666873364 0.644E-03 1.3157252662 0.0718921781 15.5409
14 -225.5666886341 0.595E-03 1.3160911075 0.0718835361 19.6131
15 -225.5665685886 0.567E-03 1.3156990955 0.0718554679 21.2520
19 -225.5667017759 0.602E-03 1.3160668756 0.0718934998 22.2858
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.048687 GB ] [ VIRT MEM : 8.554893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.200608 s ] [ CPU TIME: 5421.018712 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.048687 GB ] [ VIRT MEM : 8.554893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.201088 s ] [ CPU TIME: 5421.052702 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6184267413988522
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.27547899
# PT2 -0.29106823 0.00043726
# rPT2 -0.27155826 0.00040796
#
# E+PT2 -225.56654722 0.00043726
# E+rPT2 -225.54703726 0.00040796
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.366213091306445E-002
E = -225.275478992735
Variance = 1.31554044414047
PT norm = 0.268038217440510
PT2 = -0.291068226976391
rPT2 = -0.271558263139707
E+PT2 = -225.566547219711 +/- 4.372647072790682E-004
E+rPT2 = -225.547037255875 +/- 4.079553638488604E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.727254299886
Vee = 239.003090873518
Vecp = 0.000000000000000E+000
T = 224.944334712570
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3300 -225.60237141
-0.3849 -225.60220586
-0.4337 -225.60247178
-0.4758 -225.60259142
-0.5113 -225.60203779
-0.5387 -225.60166929
-0.5594 -225.60158557
=========== ===================
* Number of unique alpha determinants 10003
* Number of unique beta determinants 10000
.. >>>>> [ RES MEM : 2.054420 GB ] [ VIRT MEM : 8.554893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.782308 s ] [ CPU TIME: 5462.594174 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) 0.1383175700902939
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2754813530 0.033664 0.202E-01
2 -225.3448863654 0.026654 0.101E-02
3 -225.3455382254 0.025710 0.447E-04
4 -225.3456070385 0.025725 0.101E-05
5 -225.3456090727 0.025707 0.621E-07
6 -225.3456091781 0.025701 0.219E-08
7 -225.3456091823 0.025701 0.869E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.118969 GB ] [ VIRT MEM : 8.648731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.412188 s ] [ CPU TIME: 5723.293747 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.089664 GB ] [ VIRT MEM : 8.593060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.416366 s ] [ CPU TIME: 5723.594404 s ] <<<<< ..
* Energy of state 1 -225.3456091823058
* S^2 of state 1 0.2570056796130103E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.059505 GB ] [ VIRT MEM : 8.557869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.606467 s ] [ CPU TIME: 5770.119931 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.059505 GB ] [ VIRT MEM : 8.557869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.607048 s ] [ CPU TIME: 5770.161913 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.3456091823058
.. >>>>> [ RES MEM : 2.071079 GB ] [ VIRT MEM : 8.567657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.634293 s ] [ CPU TIME: 5772.118122 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.071079 GB ] [ VIRT MEM : 8.567657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.634822 s ] [ CPU TIME: 5772.157090 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 134824
* Number of fragmented tasks 22609
* Number of threads for PT2 72
* Memory (Gb) 0.8919075667858124
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5700340258 0.288E-02 1.1067353599 0.0505132695 10.5780
4 -225.5712139670 0.232E-02 1.1105945356 0.0508665469 14.3599
6 -225.5706721628 0.132E-02 1.1044735901 0.0508562728 16.3157
7 -225.5706146084 0.110E-02 1.1062875849 0.0507780698 18.7497
9 -225.5707483095 0.936E-03 1.1072171465 0.0508127135 23.3258
13 -225.5705079675 0.619E-03 1.1063243806 0.0507307550 26.7657
15 -225.5703224759 0.549E-03 1.1046662060 0.0507068769 29.5808
19 -225.5700898727 0.511E-03 1.1040753517 0.0506248040 33.2727
20 -225.5700277793 0.488E-03 1.1038770565 0.0506002985 35.6957
22 -225.5699961291 0.443E-03 1.1046977778 0.0505474553 37.3876
24 -225.5700690778 0.408E-03 1.1050272225 0.0505659899 41.6108
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.777737 GB ] [ VIRT MEM : 9.205807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.720792 s ] [ CPU TIME: 8752.763129 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.777737 GB ] [ VIRT MEM : 9.205807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.721377 s ] [ CPU TIME: 8752.804310 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7047551024185653
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.34560918
# PT2 -0.22457410 0.00038491
# rPT2 -0.21376140 0.00036638
#
# E+PT2 -225.57018328 0.00038491
# E+rPT2 -225.55937058 0.00036638
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.570056796130103E-002
E = -225.345609182306
Variance = 1.10585483703696
PT norm = 0.224906668194452
PT2 = -0.224574095141330
rPT2 = -0.213761400224761
E+PT2 = -225.570183277447 +/- 3.849089544224270E-004
E+rPT2 = -225.559370582531 +/- 3.663765271083767E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.781176212832
Vee = 238.924081917958
Vecp = 0.000000000000000E+000
T = 225.007135391505
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2716 -225.60498533
-0.3300 -225.60385554
-0.3849 -225.60330617
-0.4337 -225.60320048
-0.4758 -225.60314214
-0.5113 -225.60271358
-0.5387 -225.60239817
=========== ===================
* Number of unique beta determinants 20077
* Number of unique alpha determinants 20076
.. >>>>> [ RES MEM : 2.774605 GB ] [ VIRT MEM : 9.195473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.916101 s ] [ CPU TIME: 8910.134960 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) 0.2767203077673912
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.3456121686 0.025699 0.161E-01
2 -225.4067708401 0.015460 0.661E-03
3 -225.4072844342 0.014898 0.413E-04
4 -225.4073463084 0.014857 0.101E-05
5 -225.4073482795 0.014837 0.647E-07
6 -225.4073483924 0.014830 0.227E-08
7 -225.4073483974 0.014830 0.971E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.912518 GB ] [ VIRT MEM : 9.389816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.712792 s ] [ CPU TIME: 9969.682363 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.854118 GB ] [ VIRT MEM : 9.278969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.720813 s ] [ CPU TIME: 9970.259638 s ] <<<<< ..
* Energy of state 1 -225.4073483973960
* S^2 of state 1 0.1482982083176544E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.784485 GB ] [ VIRT MEM : 9.205235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.911642 s ] [ CPU TIME: 10033.182845 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.784485 GB ] [ VIRT MEM : 9.205235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.912443 s ] [ CPU TIME: 10033.240597 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.4073483973960
.. >>>>> [ RES MEM : 2.798431 GB ] [ VIRT MEM : 9.219776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.964966 s ] [ CPU TIME: 10037.012253 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.798431 GB ] [ VIRT MEM : 9.219776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.965721 s ] [ CPU TIME: 10037.066872 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 289515
* Number of fragmented tasks 34772
* Number of threads for PT2 72
* Memory (Gb) 1.779430168867111
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5727487955 0.192E-02 0.8866478208 0.0339922390 22.0696
5 -225.5745128466 0.173E-02 0.8970379502 0.0343315561 31.0999
6 -225.5750872638 0.152E-02 0.9005109873 0.0344176406 32.6462
9 -225.5753724334 0.106E-02 0.9041367404 0.0344365459 37.0015
10 -225.5760609716 0.125E-02 0.9104342897 0.0345075407 38.5689
11 -225.5764799873 0.120E-02 0.9124536915 0.0345909352 41.7773
12 -225.5766533112 0.111E-02 0.9134338692 0.0346185336 43.3480
13 -225.5765842409 0.102E-02 0.9124467008 0.0346185670 44.6087
14 -225.5763921713 0.999E-03 0.9107479601 0.0345961461 47.4052
15 -225.5764461503 0.930E-03 0.9110176647 0.0346036463 51.5792
17 -225.5763302361 0.823E-03 0.9102287074 0.0345921760 55.1366
18 -225.5764365987 0.782E-03 0.9120207057 0.0345926577 56.8853
19 -225.5760950644 0.817E-03 0.9097702210 0.0345307339 58.6364
20 -225.5760200437 0.778E-03 0.9088522329 0.0345312392 62.4733
22 -225.5759787857 0.694E-03 0.9088765644 0.0345057669 63.7747
23 -225.5756757446 0.730E-03 0.9068521343 0.0344516510 65.4423
24 -225.5757917594 0.709E-03 0.9078259976 0.0344622424 69.4729
26 -225.5758790542 0.660E-03 0.9078977075 0.0344853272 70.9384
27 -225.5760839051 0.667E-03 0.9080614171 0.0345539717 78.0932
29 -225.5760873761 0.622E-03 0.9076151968 0.0345804858 80.5403
30 -225.5761314167 0.603E-03 0.9080974107 0.0345836442 83.0158
31 -225.5761538195 0.572E-03 0.9082188858 0.0345881232 86.0473
32 -225.5761920397 0.555E-03 0.9087333039 0.0345880627 92.9973
36 -225.5760127417 0.511E-03 0.9070808153 0.0345748668 97.3453
37 -225.5760346054 0.497E-03 0.9073811505 0.0345730883 98.5023
38 -225.5760009938 0.485E-03 0.9074779012 0.0345587383 99.7653
39 -225.5763424656 0.482E-03 0.9088489622 0.0346463788 104.0929
41 -225.5763084843 0.466E-03 0.9085599876 0.0346391820 106.8482
42 -225.5761742092 0.475E-03 0.9076809818 0.0346178827 108.8742
43 -225.5760644600 0.476E-03 0.9072085509 0.0345947789 115.1202
47 -225.5757950798 0.476E-03 0.9052797773 0.0345532480 117.2933
48 -225.5757724924 0.441E-03 0.9046698955 0.0345679486 125.3824
52 -225.5757049448 0.431E-03 0.9037843280 0.0345645234 127.7962
54 -225.5757036978 0.421E-03 0.9038085671 0.0345594814 130.2682
55 -225.5757427901 0.415E-03 0.9042833180 0.0345605657 132.6332
58 -225.5757138987 0.412E-03 0.9043894671 0.0345467805 137.6924
61 -225.5757780318 0.371E-03 0.9046474939 0.0345707207 138.8342
62 -225.5757235790 0.369E-03 0.9040978070 0.0345680645 140.9743
63 -225.5757679293 0.366E-03 0.9040468314 0.0345857665 145.4080
67 -225.5757310018 0.366E-03 0.9041522490 0.0345706541 149.2653
69 -225.5758375007 0.363E-03 0.9046725706 0.0345935005 150.7492
71 -225.5757444880 0.360E-03 0.9040689573 0.0345791696 154.1454
73 -225.5757349031 0.331E-03 0.9042664002 0.0345671660 156.3153
74 -225.5757224387 0.327E-03 0.9041160262 0.0345671086 158.1273
75 -225.5756747419 0.326E-03 0.9037081355 0.0345626977 160.4262
77 -225.5757706268 0.333E-03 0.9042590566 0.0345785362 164.4596
78 -225.5758562316 0.340E-03 0.9046348042 0.0345976204 170.5951
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.327873 GB ] [ VIRT MEM : 9.547985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.337673 s ] [ CPU TIME: 22260.781473 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.327873 GB ] [ VIRT MEM : 9.547985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.338458 s ] [ CPU TIME: 22260.837337 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7783370878063285
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.40734840
# PT2 -0.16853481 0.00033648
# rPT2 -0.16289773 0.00032523
#
# E+PT2 -225.57588321 0.00033648
# E+rPT2 -225.57024612 0.00032523
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.482982083176544E-002
E = -225.407348397396
Variance = 0.904682615385127
PT norm = 0.186024325644431
PT2 = -0.168534810506217
rPT2 = -0.162897726576881
E+PT2 = -225.575883207902 +/- 3.364815041858252E-004
E+rPT2 = -225.570246123973 +/- 3.252270074200391E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.845735026417
Vee = 238.870574417462
Vecp = 0.000000000000000E+000
T = 225.063462490495
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2138 -225.60507650
-0.2716 -225.60503472
-0.3300 -225.60440805
-0.3849 -225.60394705
-0.4337 -225.60376123
-0.4758 -225.60364169
-0.5113 -225.60329484
=========== ===================
* Number of unique beta determinants 43248
* Number of unique alpha determinants 43240
.. >>>>> [ RES MEM : 3.224926 GB ] [ VIRT MEM : 9.446968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.800845 s ] [ CPU TIME: 22867.873408 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) 0.5624561943113804
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4073485907 0.014830 0.101E-01
2 -225.4490730981 0.004763 0.279E-03
3 -225.4493794856 0.004555 0.342E-04
4 -225.4494185452 0.004528 0.107E-05
5 -225.4494205100 0.004521 0.792E-07
6 -225.4494206557 0.004518 0.241E-08
7 -225.4494206615 0.004518 0.103E-09
8 -225.4494206617 0.004518 0.456E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.506901 GB ] [ VIRT MEM : 9.892799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.639167 s ] [ CPU TIME: 27542.637863 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.228634 GB ] [ VIRT MEM : 9.525112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.705751 s ] [ CPU TIME: 27547.420603 s ] <<<<< ..
* Energy of state 1 -225.4494206617310
* S^2 of state 1 0.4517587765956902E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.231083 GB ] [ VIRT MEM : 9.524124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.826591 s ] [ CPU TIME: 27637.533799 s ] <<<<< ..
* Number of generators 327676
.. >>>>> [ RES MEM : 3.231083 GB ] [ VIRT MEM : 9.524124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.827736 s ] [ CPU TIME: 27637.615208 s ] <<<<< ..
* Number of selectors 327676
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.4494206617310
.. >>>>> [ RES MEM : 3.270103 GB ] [ VIRT MEM : 9.563683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.939117 s ] [ CPU TIME: 27645.612677 s ] <<<<< ..
* Number of generators 327676
.. >>>>> [ RES MEM : 3.270103 GB ] [ VIRT MEM : 9.563683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.940225 s ] [ CPU TIME: 27645.692855 s ] <<<<< ..
* Number of selectors 327676
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 568568
* Number of fragmented tasks 46636
* Number of threads for PT2 72
* Memory (Gb) 3.554475264698267
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5776748909 0.121E-02 0.7363199786 0.0243825707 47.8274
4 -225.5773275104 0.833E-03 0.7297231104 0.0244380136 53.1175
6 -225.5798869982 0.190E-02 0.7485015577 0.0248309090 85.1874
12 -225.5795812596 0.113E-02 0.7490421431 0.0247182926 92.4639
13 -225.5793985925 0.105E-02 0.7480917448 0.0246870180 100.2461
15 -225.5801172082 0.123E-02 0.7524717294 0.0248115178 115.7487
18 -225.5802682184 0.115E-02 0.7538264618 0.0248143592 117.2095
19 -225.5803497021 0.109E-02 0.7547113864 0.0248105573 123.0514
20 -225.5802215553 0.104E-02 0.7536691091 0.0247934695 137.7637
24 -225.5799111596 0.885E-03 0.7513126626 0.0247380027 142.9654
25 -225.5799438514 0.849E-03 0.7516461890 0.0247432147 150.0022
26 -225.5799008834 0.816E-03 0.7514711902 0.0247346842 153.7024
27 -225.5797422274 0.739E-03 0.7503649460 0.0247127543 156.0744
28 -225.5798413869 0.719E-03 0.7513158080 0.0247177751 161.6494
29 -225.5801098107 0.745E-03 0.7534244499 0.0247524367 178.8516
32 -225.5798457732 0.728E-03 0.7523354929 0.0246954240 182.7524
33 -225.5797520178 0.711E-03 0.7518274335 0.0246752358 185.4294
34 -225.5797607518 0.690E-03 0.7516543793 0.0246871963 191.6574
35 -225.5796616234 0.677E-03 0.7509343624 0.0246753343 197.1364
37 -225.5797229223 0.623E-03 0.7511191304 0.0246903915 198.9134
38 -225.5796817263 0.608E-03 0.7506242013 0.0246896839 204.1566
39 -225.5797105482 0.593E-03 0.7506917506 0.0246955262 209.8699
40 -225.5796845456 0.578E-03 0.7504621270 0.0246920816 214.0382
41 -225.5795622894 0.577E-03 0.7492714217 0.0246851552 219.9514
42 -225.5795769345 0.563E-03 0.7495261770 0.0246842022 224.2434
43 -225.5795674749 0.550E-03 0.7497580256 0.0246743167 230.0805
45 -225.5795736025 0.525E-03 0.7497808926 0.0246733098 234.8438
46 -225.5794487462 0.529E-03 0.7491559404 0.0246504415 237.8236
47 -225.5794813629 0.518E-03 0.7495814828 0.0246468624 241.6764
48 -225.5796605680 0.473E-03 0.7507547879 0.0246781804 249.0333
51 -225.5798202783 0.456E-03 0.7516371441 0.0247071374 255.4245
52 -225.5798594157 0.449E-03 0.7520636280 0.0247093581 266.8554
56 -225.5797403370 0.434E-03 0.7509851820 0.0246970150 274.7560
58 -225.5796943575 0.424E-03 0.7504811763 0.0246925915 279.5234
60 -225.5796969934 0.416E-03 0.7503880214 0.0246954069 284.4564
62 -225.5797132588 0.403E-03 0.7506973759 0.0246933487 285.7224
63 -225.5797178903 0.396E-03 0.7507612051 0.0246910635 289.7314
64 -225.5797134311 0.390E-03 0.7508324323 0.0246859983 294.7223
67 -225.5797291148 0.373E-03 0.7509773051 0.0246905985 301.5294
69 -225.5797446037 0.363E-03 0.7511354102 0.0246896576 309.9115
71 -225.5798806203 0.326E-03 0.7520790734 0.0247108467 313.1727
73 -225.5798159224 0.320E-03 0.7513611637 0.0247072968 321.4604
74 -225.5798321969 0.317E-03 0.7515231522 0.0247098177 326.3854
77 -225.5799065701 0.311E-03 0.7521469185 0.0247184577 330.5017
78 -225.5800015669 0.321E-03 0.7528413806 0.0247322762 331.8450
80 -225.5799849447 0.316E-03 0.7528617287 0.0247261388 346.6364
82 -225.5799670728 0.308E-03 0.7528726217 0.0247192855 350.1825
83 -225.5799099699 0.310E-03 0.7523241278 0.0247144582 351.3394
84 -225.5799960539 0.310E-03 0.7526310253 0.0247380427 353.2274
85 -225.5800337969 0.308E-03 0.7528589746 0.0247443604 355.7187
86 -225.5800361079 0.305E-03 0.7528585942 0.0247460643 357.2794
87 -225.5800600405 0.302E-03 0.7530954793 0.0247469323 373.3473
92 -225.5801324386 0.290E-03 0.7536278922 0.0247539559 375.7094
93 -225.5801464803 0.287E-03 0.7536149357 0.0247587540 382.6492
96 -225.5801703263 0.283E-03 0.7537150601 0.0247641668 400.2444
100 -225.5803231907 0.290E-03 0.7548232517 0.0247902900 401.3334
103 -225.5803111676 0.279E-03 0.7546777083 0.0247919987 405.6990
104 -225.5802886298 0.277E-03 0.7546394931 0.0247862896 406.9284
105 -225.5803134750 0.276E-03 0.7547978119 0.0247907899 413.6432
106 -225.5803181077 0.273E-03 0.7546552457 0.0247963197 415.6753
108 -225.5802959991 0.268E-03 0.7545873860 0.0247906432 417.6904
109 -225.5802693936 0.267E-03 0.7545108504 0.0247837490 419.0916
111 -225.5802954516 0.264E-03 0.7546330601 0.0247890960 426.6725
112 -225.5803214256 0.262E-03 0.7548718595 0.0247914511 428.1216
113 -225.5802807130 0.263E-03 0.7545687603 0.0247858202 433.6176
115 -225.5802373821 0.261E-03 0.7540753267 0.0247842404 440.2253
116 -225.5802019046 0.261E-03 0.7537855091 0.0247797125 441.9534
118 -225.5802186499 0.257E-03 0.7539573909 0.0247825943 442.9554
120 -225.5802991289 0.264E-03 0.7546614878 0.0247926607 446.7294
122 -225.5802801671 0.260E-03 0.7546494028 0.0247865572 453.6709
123 -225.5803153879 0.261E-03 0.7547773041 0.0247948446 467.1116
124 -225.5803245762 0.259E-03 0.7547501251 0.0247979448 471.4185
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.187309 GB ] [ VIRT MEM : 9.447605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 868.928083 s ] [ CPU TIME: 61460.302967 s ] <<<<< ..
* Number of generators 327676
.. >>>>> [ RES MEM : 3.187309 GB ] [ VIRT MEM : 9.447605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 868.929205 s ] [ CPU TIME: 61460.383969 s ] <<<<< ..
* Number of selectors 327676
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8277727917890004
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.44942066
# PT2 -0.13093151 0.00025804
# rPT2 -0.12776274 0.00025179
#
# E+PT2 -225.58035218 0.00025804
# E+rPT2 -225.57718340 0.00025179
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.517587765956902E-003
E = -225.449420661731
Variance = 0.754914783069583
PT norm = 0.157486616381379
PT2 = -0.130931514956075
rPT2 = -0.127762739113310
E+PT2 = -225.580352176687 +/- 2.580365909433527E-004
E+rPT2 = -225.577183400844 +/- 2.517916458955145E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.912459837962
Vee = 238.851161826647
Vecp = 0.000000000000000E+000
T = 225.107527628520
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1629 -225.60240969
-0.2138 -225.60384038
-0.2716 -225.60427890
-0.3300 -225.60407631
-0.3849 -225.60383007
-0.4337 -225.60371787
-0.4758 -225.60363738
=========== ===================
* Number of unique beta determinants 90746
* Number of unique alpha determinants 90516
.. >>>>> [ RES MEM : 3.324730 GB ] [ VIRT MEM : 9.533058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 897.505946 s ] [ CPU TIME: 63510.612136 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) 1.137342970818281
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4494207889 0.004518 0.347E-02
2 -225.4639947640 0.001137 0.290E-03
3 -225.4643385218 0.001115 0.289E-04
4 -225.4644273017 0.001182 0.894E-05
5 -225.4644411486 0.001195 0.504E-06
6 -225.4644420713 0.001194 0.435E-07
7 -225.4644421632 0.001192 0.267E-08
8 -225.4644421688 0.001192 0.208E-09
9 -225.4644421692 0.001192 0.118E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.875050 GB ] [ VIRT MEM : 10.220875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1147.160661 s ] [ CPU TIME: 81290.890910 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.289165 GB ] [ VIRT MEM : 9.486977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1147.267144 s ] [ CPU TIME: 81298.280809 s ] <<<<< ..
* Energy of state 1 -225.4644421691949
* S^2 of state 1 0.1191698430059806E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.287121 GB ] [ VIRT MEM : 9.482315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1155.473312 s ] [ CPU TIME: 81447.532628 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 3.287121 GB ] [ VIRT MEM : 9.482315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1155.475178 s ] [ CPU TIME: 81447.666993 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.4644421691949
.. >>>>> [ RES MEM : 3.365028 GB ] [ VIRT MEM : 9.560936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1155.762307 s ] [ CPU TIME: 81468.288834 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 3.365028 GB ] [ VIRT MEM : 9.560936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1155.764141 s ] [ CPU TIME: 81468.420777 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1136094
* Number of fragmented tasks 51832
* Number of threads for PT2 72
* Memory (Gb) 7.104602449089288
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5782945502 0.128E-02 0.6892751768 0.0204598369 101.6542
4 -225.5809559764 0.309E-02 0.7010023308 0.0210889733 111.3739
5 -225.5806406210 0.236E-02 0.6981657105 0.0210580804 135.2749
6 -225.5824213859 0.267E-02 0.7061258999 0.0214394272 152.7799
7 -225.5837899585 0.265E-02 0.7147575119 0.0216572788 154.9698
8 -225.5835531803 0.221E-02 0.7118350559 0.0216338138 167.1441
9 -225.5844593628 0.215E-02 0.7172529566 0.0217917556 182.3069
11 -225.5843969043 0.176E-02 0.7158865028 0.0218048712 191.4589
12 -225.5843232741 0.163E-02 0.7165462609 0.0217589095 213.5459
13 -225.5838704844 0.156E-02 0.7135393311 0.0216831778 214.7009
14 -225.5839212972 0.145E-02 0.7138412198 0.0216880677 239.8029
15 -225.5839698965 0.134E-02 0.7137618197 0.0217076311 254.7060
18 -225.5840680258 0.115E-02 0.7134057782 0.0217442579 275.8515
20 -225.5835842333 0.106E-02 0.7098087231 0.0216789033 278.9249
21 -225.5837452895 0.102E-02 0.7106801951 0.0217088578 289.2819
22 -225.5834723977 0.101E-02 0.7096183803 0.0216543894 311.7225
23 -225.5832227310 0.994E-03 0.7077103574 0.0216168498 312.8696
24 -225.5833404198 0.959E-03 0.7088877550 0.0216241973 323.3009
25 -225.5831905819 0.932E-03 0.7082684262 0.0215858976 329.9480
27 -225.5829722588 0.887E-03 0.7069268253 0.0215429045 342.7758
28 -225.5828392372 0.865E-03 0.7068311096 0.0215039996 367.4040
29 -225.5831489728 0.853E-03 0.7085653557 0.0215754039 375.4244
31 -225.5833276722 0.809E-03 0.7091619378 0.0216200589 395.0352
32 -225.5833658223 0.784E-03 0.7094689037 0.0216262964 432.0809
35 -225.5829944953 0.747E-03 0.7067980122 0.0215738209 446.3889
37 -225.5831354245 0.715E-03 0.7076379186 0.0215989100 459.2650
40 -225.5833202599 0.688E-03 0.7095378651 0.0216021701 479.8359
41 -225.5832744822 0.673E-03 0.7093372881 0.0215958019 496.9240
42 -225.5833144059 0.658E-03 0.7099193621 0.0215911647 511.9560
45 -225.5832387930 0.621E-03 0.7092438898 0.0215802514 519.3263
46 -225.5832533022 0.607E-03 0.7093156521 0.0215823678 524.2220
47 -225.5832777799 0.595E-03 0.7094207280 0.0215891774 538.3565
49 -225.5835253610 0.561E-03 0.7105581661 0.0216450463 553.3849
50 -225.5835151575 0.549E-03 0.7104545356 0.0216428157 561.5444
51 -225.5835071181 0.539E-03 0.7107108862 0.0216331976 568.1069
53 -225.5833522442 0.531E-03 0.7096981393 0.0216068926 572.4189
54 -225.5833144456 0.522E-03 0.7093479582 0.0216049650 599.7460
55 -225.5831849623 0.529E-03 0.7083873207 0.0215849639 608.6559
58 -225.5832510248 0.509E-03 0.7088518404 0.0215984554 628.5340
61 -225.5830514911 0.477E-03 0.7075699955 0.0215737625 632.7210
62 -225.5830901642 0.471E-03 0.7077839742 0.0215830627 645.4861
63 -225.5830898191 0.463E-03 0.7076616046 0.0215877103 651.8259
64 -225.5830026638 0.464E-03 0.7070474464 0.0215752447 670.2128
67 -225.5829994715 0.445E-03 0.7073969014 0.0215661392 672.9100
68 -225.5830301823 0.439E-03 0.7075952321 0.0215711145 731.6454
77 -225.5829440791 0.417E-03 0.7072544705 0.0215492732 743.1960
78 -225.5829207397 0.412E-03 0.7070005540 0.0215471391 751.3488
80 -225.5829435593 0.408E-03 0.7070944368 0.0215535727 754.2609
81 -225.5829097146 0.405E-03 0.7067050070 0.0215535641 769.7420
82 -225.5829656849 0.404E-03 0.7070122414 0.0215648072 778.0730
84 -225.5830227816 0.407E-03 0.7075997032 0.0215694324 782.3759
85 -225.5829886387 0.404E-03 0.7071948610 0.0215685860 796.0550
87 -225.5829991913 0.396E-03 0.7074390811 0.0215661091 822.9891
89 -225.5829540580 0.370E-03 0.7071569688 0.0215554718 824.9819
91 -225.5829282728 0.363E-03 0.7071146815 0.0215478429 836.3029
93 -225.5829826163 0.357E-03 0.7074405916 0.0215579057 852.3770
96 -225.5830134235 0.348E-03 0.7078033168 0.0215580477 859.6549
97 -225.5830085645 0.344E-03 0.7078045613 0.0215563243 870.4380
98 -225.5830226591 0.341E-03 0.7079184850 0.0215571905 879.0902
101 -225.5830206651 0.333E-03 0.7079352589 0.0215566174 888.4405
104 -225.5830052533 0.319E-03 0.7077862349 0.0215581987 912.0869
105 -225.5829837452 0.316E-03 0.7076270189 0.0215557446 922.2449
109 -225.5829846623 0.311E-03 0.7076736335 0.0215542589 929.1319
110 -225.5829692313 0.309E-03 0.7075381812 0.0215518179 940.8375
113 -225.5829670425 0.314E-03 0.7074340760 0.0215528800 954.8409
114 -225.5829986308 0.313E-03 0.7077679453 0.0215555703 960.0030
115 -225.5829697671 0.312E-03 0.7074163080 0.0215556061 973.7582
119 -225.5830807990 0.300E-03 0.7081468977 0.0215749235 998.8069
121 -225.5830367497 0.298E-03 0.7078654561 0.0215682647 1010.1280
123 -225.5830349537 0.293E-03 0.7078983063 0.0215663668 1021.5914
124 -225.5830350823 0.291E-03 0.7077990062 0.0215690453 1032.8516
128 -225.5830376935 0.283E-03 0.7076727350 0.0215724850 1056.0966
131 -225.5830865329 0.278E-03 0.7080675450 0.0215781676 1062.2639
133 -225.5831211627 0.265E-03 0.7080289985 0.0215912205 1064.4250
134 -225.5831291869 0.264E-03 0.7080129544 0.0215946008 1066.0839
135 -225.5831418907 0.262E-03 0.7082270907 0.0215933525 1081.6519
136 -225.5831359085 0.260E-03 0.7081678440 0.0215922904 1083.1681
137 -225.5831424733 0.258E-03 0.7083604299 0.0215895015 1094.9899
138 -225.5831433415 0.256E-03 0.7083266078 0.0215903541 1106.2869
140 -225.5831269774 0.255E-03 0.7081571021 0.0215888738 1109.0039
141 -225.5831404876 0.253E-03 0.7081760001 0.0215924595 1119.2079
142 -225.5831265620 0.252E-03 0.7080037903 0.0215918552 1132.1730
143 -225.5831364884 0.250E-03 0.7080399178 0.0215941793 1133.4480
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