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Ec/furan/cc-pvdz/furan.nofci.out
2487 69607b62d1 benzene and furan
2020-10-26 21:58:41 +01:00

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Date: 16/10/2020 20:25:46
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : furan
Task server running : tcp://172.28.1.54:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000921 s ] [ CPU TIME: 0.210921 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002553 s ] [ CPU TIME: 0.295600 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015513 s ] [ CPU TIME: 1.029004 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016987 s ] [ CPU TIME: 1.112904 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046004 s ] [ CPU TIME: 2.760369 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049009 s ] [ CPU TIME: 2.939909 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019775 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052948 s ] [ CPU TIME: 3.161806 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056817 s ] [ CPU TIME: 3.380911 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020004 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060887 s ] [ CPU TIME: 3.634751 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020004 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061678 s ] [ CPU TIME: 3.685167 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021473 GB ] [ VIRT MEM : 5.062691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106618 s ] [ CPU TIME: 5.400909 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021610 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109585 s ] [ CPU TIME: 5.502966 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021641 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138630 s ] [ CPU TIME: 7.414461 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021652 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141832 s ] [ CPU TIME: 7.625164 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 64.4195499420166 MB
Number of AO integrals : 5464954
cpu time : 238.408542000000 s
wall time : 3.81592798233032 s ( x 62.4772121234867 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.096500 GB ] [ VIRT MEM : 5.199715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.911508 s ] [ CPU TIME: 242.413804 s ] <<<<< ..
Buffers : 25.31765 MB / core
29.47368 % in 3.75649404525757 s 96.4723892211914 MB
Molecular integrals provided:
Size of MO map 96.2936134338379 MB
Number of MO integrals: 4957267
cpu time : 289.962816000000 s
wall time : 4.42251110076904 s ( x 65.5651980047213 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.737411 GB ] [ VIRT MEM : 5.914932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.302295 s ] [ CPU TIME: 532.191147 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.737411 GB ] [ VIRT MEM : 5.914932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.303540 s ] [ CPU TIME: 532.278801 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.738205 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.318758 s ] [ CPU TIME: 533.343751 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.738205 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.319538 s ] [ CPU TIME: 533.398738 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.741222 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.340493 s ] [ CPU TIME: 534.866896 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.741295 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.422522 s ] [ CPU TIME: 540.574068 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.741295 GB ] [ VIRT MEM : 5.918842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.423312 s ] [ CPU TIME: 540.629569 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.741535 GB ] [ VIRT MEM : 5.921829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.424555 s ] [ CPU TIME: 540.711040 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.750191 GB ] [ VIRT MEM : 5.933559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.426551 s ] [ CPU TIME: 540.852022 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.750191 GB ] [ VIRT MEM : 5.933559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.427300 s ] [ CPU TIME: 540.905028 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.750191 GB ] [ VIRT MEM : 5.933559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.444289 s ] [ CPU TIME: 542.091966 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.750191 GB ] [ VIRT MEM : 5.933559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.445041 s ] [ CPU TIME: 542.144957 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.344955 GB ] [ VIRT MEM : 7.819431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.808235 s ] [ CPU TIME: 566.975362 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.344955 GB ] [ VIRT MEM : 7.819431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.824743 s ] [ CPU TIME: 567.287376 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.348030 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.845599 s ] [ CPU TIME: 568.188147 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.348030 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.846464 s ] [ CPU TIME: 568.247982 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.348030 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.857555 s ] [ CPU TIME: 569.011039 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.348030 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.866923 s ] [ CPU TIME: 569.655609 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.888461 s ] [ CPU TIME: 571.139135 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.889319 s ] [ CPU TIME: 571.198644 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.890112 s ] [ CPU TIME: 571.254834 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.891351 s ] [ CPU TIME: 571.341646 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.891717 s ] [ CPU TIME: 571.368425 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.348213 GB ] [ VIRT MEM : 7.885651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.892563 s ] [ CPU TIME: 571.427972 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.353325 GB ] [ VIRT MEM : 7.892548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.901130 s ] [ CPU TIME: 572.033756 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.353325 GB ] [ VIRT MEM : 7.892548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.901984 s ] [ CPU TIME: 572.094194 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.353325 GB ] [ VIRT MEM : 7.892548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.903046 s ] [ CPU TIME: 572.169288 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.353779 GB ] [ VIRT MEM : 7.892548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.905135 s ] [ CPU TIME: 572.316824 s ] <<<<< ..
* Energy of state 1 -228.6415273405926
* 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 : 1.353897 GB ] [ VIRT MEM : 7.895798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.979051 s ] [ CPU TIME: 577.537383 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.353897 GB ] [ VIRT MEM : 7.895798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.979971 s ] [ CPU TIME: 577.602641 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.353897 GB ] [ VIRT MEM : 7.902695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.982158 s ] [ CPU TIME: 577.757444 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.353897 GB ] [ VIRT MEM : 7.902695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.982649 s ] [ CPU TIME: 577.792352 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.353897 GB ] [ VIRT MEM : 7.902695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.983037 s ] [ CPU TIME: 577.820025 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6415273405926
* 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 : 1.356117 GB ] [ VIRT MEM : 7.910435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.019206 s ] [ CPU TIME: 579.725064 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.356361 GB ] [ VIRT MEM : 7.910439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.457483 s ] [ CPU TIME: 592.816589 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.356361 GB ] [ VIRT MEM : 7.910439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.462666 s ] [ CPU TIME: 593.172129 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 : 1.356403 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.503044 s ] [ CPU TIME: 595.992976 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2718771023642193E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64152734
# PT2 -0.96345581 0.00000000
# rPT2 -0.65841730 0.00000000
#
# E+PT2 -229.60498315 0.00000000
# E+rPT2 -229.29994464 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.641527340593
Variance = 2.49326829189939
PT norm = 0.680654506662974
PT2 = -0.963455813807837
rPT2 = -0.658417297172326
E+PT2 = -229.604983154400 +/- 0.000000000000000E+000
E+rPT2 = -229.299944637765 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.356403 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.505179 s ] [ CPU TIME: 596.143982 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 161.108229778789
Ven = -857.907501883167
Vee = 239.572760696604
Vecp = 0.000000000000000E+000
T = 228.584984067181
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.357056 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.578958 s ] [ CPU TIME: 601.305684 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.357056 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.582186 s ] [ CPU TIME: 601.527297 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.357056 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.585228 s ] [ CPU TIME: 601.734826 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.357292 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.608358 s ] [ CPU TIME: 603.332777 s ] <<<<< ..
* Energy of state 1 -228.6702588245092
* 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 : 1.357456 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.656969 s ] [ CPU TIME: 606.735114 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.357456 GB ] [ VIRT MEM : 7.910442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.657368 s ] [ CPU TIME: 606.763160 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6702588245092
.. >>>>> [ RES MEM : 1.360977 GB ] [ VIRT MEM : 7.913429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.663561 s ] [ CPU TIME: 607.206867 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.360977 GB ] [ VIRT MEM : 7.913429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.663961 s ] [ CPU TIME: 607.235864 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 -229.5655681654 0.00 2.4262251143 0.3956799772 0.2724
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.363888 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.980289 s ] [ CPU TIME: 623.753814 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.363888 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.980680 s ] [ CPU TIME: 623.782256 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 0.4031260694536231E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.67025882
# PT2 -0.89530934 0.00000000
# rPT2 -0.64148613 0.00000000
#
# E+PT2 -229.56556817 0.00000000
# E+rPT2 -229.31174495 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.670258824509
Variance = 2.42622511427939
PT norm = 0.629030982738862
PT2 = -0.895309340841073
rPT2 = -0.641486125356687
E+PT2 = -229.565568165350 +/- 0.000000000000000E+000
E+rPT2 = -229.311744949866 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.991420420536
Vee = 239.566850070548
Vecp = 0.000000000000000E+000
T = 228.646081746690
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6584 -229.75883370
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.364113 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.035905 s ] [ CPU TIME: 627.698309 s ] <<<<< ..
* Energy of state 1 -228.6932581389829
* S^2 of state 1 0.4053078482948130E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.364288 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.087234 s ] [ CPU TIME: 631.334569 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.364288 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.087647 s ] [ CPU TIME: 631.364419 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6932581389829
.. >>>>> [ RES MEM : 1.364288 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.091341 s ] [ CPU TIME: 631.625283 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.364288 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.091739 s ] [ CPU TIME: 631.654307 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 -229.5330885101 0.00 2.3703065653 0.3436882571 0.2942
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.364502 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.402797 s ] [ CPU TIME: 647.051058 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.364502 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.403183 s ] [ CPU TIME: 647.078553 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 0.7399734188757978E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.69325814
# PT2 -0.83983037 0.00000000
# rPT2 -0.62501876 0.00000000
#
# E+PT2 -229.53308851 0.00000000
# E+rPT2 -229.31827690 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 4.053078482948130E-002
E = -228.693258138983
Variance = 2.37030656534328
PT norm = 0.586249313130776
PT2 = -0.839830371107670
rPT2 = -0.625018762083462
E+PT2 = -229.533088510091 +/- 0.000000000000000E+000
E+rPT2 = -229.318276901066 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.054700065742
Vee = 239.556075839710
Vecp = 0.000000000000000E+000
T = 228.697136308260
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6415 -229.56619710
-0.6584 -229.66262758
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.364544 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.443966 s ] [ CPU TIME: 649.889261 s ] <<<<< ..
* Energy of state 1 -228.7116162292381
* S^2 of state 1 0.4449656877394380E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.364639 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.494143 s ] [ CPU TIME: 653.385852 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.364639 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.494543 s ] [ CPU TIME: 653.414277 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7116162292381
.. >>>>> [ RES MEM : 1.364639 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.498295 s ] [ CPU TIME: 653.679637 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.364639 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.498689 s ] [ CPU TIME: 653.707629 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 -229.5117604901 0.00 2.3141239521 0.3167773492 0.3358
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.364647 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.851215 s ] [ CPU TIME: 671.604680 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.364647 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.851611 s ] [ CPU TIME: 671.630720 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 0.1010473278566409
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.71161623
# PT2 -0.80014426 0.00000000
# rPT2 -0.60765342 0.00000000
#
# E+PT2 -229.51176049 0.00000000
# E+rPT2 -229.31926965 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 4.449656877394380E-002
E = -228.711616229238
Variance = 2.31412395210761
PT norm = 0.562829769287618
PT2 = -0.800144260877929
rPT2 = -0.607653420957057
E+PT2 = -229.511760490116 +/- 0.000000000000000E+000
E+rPT2 = -229.319269650195 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.052736634230
Vee = 239.522396710848
Vecp = 0.000000000000000E+000
T = 228.710493915355
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6250 -229.35400824
-0.6415 -229.45443646
-0.6584 -229.55377053
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.365356 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.892596 s ] [ CPU TIME: 674.263061 s ] <<<<< ..
* Energy of state 1 -228.7313195147746
* S^2 of state 1 0.6087556301727230E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 17
* Number of unique alpha determinants 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.365406 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.943093 s ] [ CPU TIME: 677.688291 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.365406 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.943490 s ] [ CPU TIME: 677.716422 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7313195147746
.. >>>>> [ RES MEM : 1.365406 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.948146 s ] [ CPU TIME: 678.041075 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.365406 GB ] [ VIRT MEM : 7.915695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.948531 s ] [ CPU TIME: 678.068141 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
========== ================= =========== =============== =============== =================
38 -229.4908688718 0.00 2.2551673546 0.2903803666 0.4319
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.365623 GB ] [ VIRT MEM : 7.915840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.397524 s ] [ CPU TIME: 703.147029 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.365623 GB ] [ VIRT MEM : 7.915840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.397909 s ] [ CPU TIME: 703.172192 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 0.1300663119063122
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.73131951
# PT2 -0.75954936 0.00000000
# rPT2 -0.58862439 0.00000000
#
# E+PT2 -229.49086887 0.00000000
# E+rPT2 -229.31994391 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 6.087556301727230E-002
E = -228.731319514775
Variance = 2.25516735462163
PT norm = 0.538869526500202
PT2 = -0.759549356980752
rPT2 = -0.588624390641991
E+PT2 = -229.490868871755 +/- 0.000000000000000E+000
E+rPT2 = -229.319943905417 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.064864903947
Vee = 239.492489984334
Vecp = 0.000000000000000E+000
T = 228.732825626050
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6077 -229.34080062
-0.6250 -229.34687073
-0.6415 -229.40534583
-0.6584 -229.48288155
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.366199 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.442537 s ] [ CPU TIME: 706.139474 s ] <<<<< ..
* Energy of state 1 -228.7575498763908
* S^2 of state 1 0.4169214650564825E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 30
* Number of unique alpha determinants 30
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.366379 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.492941 s ] [ CPU TIME: 709.647082 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.366379 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.493338 s ] [ CPU TIME: 709.675113 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7575498763908
.. >>>>> [ RES MEM : 1.366379 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.497224 s ] [ CPU TIME: 709.954392 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.366379 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.497622 s ] [ CPU TIME: 709.982943 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
========== ================= =========== =============== =============== =================
76 -229.4716297404 0.00 2.1877228865 0.2613693620 0.6438
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.367565 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.158375 s ] [ CPU TIME: 753.874838 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.367565 GB ] [ VIRT MEM : 7.927723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.158764 s ] [ CPU TIME: 753.903239 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 0.1679090914572683
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.75754988
# PT2 -0.71407986 0.00000000
# rPT2 -0.56611480 0.00000000
#
# E+PT2 -229.47162974 0.00000000
# E+rPT2 -229.32366468 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 4.169214650564825E-002
E = -228.757549876391
Variance = 2.18772288646783
PT norm = 0.511242957889149
PT2 = -0.714079863983888
rPT2 = -0.566114799916033
E+PT2 = -229.471629740375 +/- 0.000000000000000E+000
E+rPT2 = -229.323664676307 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.077547622272
Vee = 239.455523848589
Vecp = 0.000000000000000E+000
T = 228.756244118503
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5886 -229.41724183
-0.6077 -229.38417198
-0.6250 -229.37263293
-0.6415 -229.40018579
-0.6584 -229.45168621
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.368912 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.205675 s ] [ CPU TIME: 757.180723 s ] <<<<< ..
* Energy of state 1 -228.7910292077084
* S^2 of state 1 0.2234733755205164E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 59
* Number of unique alpha determinants 58
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.368965 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.257949 s ] [ CPU TIME: 760.774785 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.368965 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.258347 s ] [ CPU TIME: 760.802370 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7910292077084
.. >>>>> [ RES MEM : 1.368965 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.262146 s ] [ CPU TIME: 761.071813 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.368965 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.262536 s ] [ CPU TIME: 761.099224 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
========== ================= =========== =============== =============== =================
154 -229.4507396620 0.00 2.0912150185 0.2307331956 1.0527
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.369213 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.350358 s ] [ CPU TIME: 830.305138 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.369213 GB ] [ VIRT MEM : 7.927792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.350755 s ] [ CPU TIME: 830.330538 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 0.2160398788820182
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.79102921
# PT2 -0.65971045 0.00000000
# rPT2 -0.53603044 0.00000000
#
# E+PT2 -229.45073966 0.00000000
# E+rPT2 -229.32705965 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.234733755205164E-002
E = -228.791029207708
Variance = 2.09121501848465
PT norm = 0.480346953363655
PT2 = -0.659710454315087
rPT2 = -0.536030438335897
E+PT2 = -229.450739662024 +/- 0.000000000000000E+000
E+rPT2 = -229.327059646044 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.079188803955
Vee = 239.401796710161
Vecp = 0.000000000000000E+000
T = 228.778133107296
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5661 -229.38754978
-0.5886 -229.39911736
-0.6077 -229.38871601
-0.6250 -229.38129274
-0.6415 -229.39585253
-0.6584 -229.42958862
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.377186 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.445026 s ] [ CPU TIME: 836.743856 s ] <<<<< ..
* Energy of state 1 -228.8278812784513
* S^2 of state 1 0.2115760648051909E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 113
* Number of unique alpha determinants 114
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.377342 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.498894 s ] [ CPU TIME: 840.435644 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.377342 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.499282 s ] [ CPU TIME: 840.463893 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8278812784513
.. >>>>> [ RES MEM : 1.377342 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.503047 s ] [ CPU TIME: 840.733665 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.377342 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.503442 s ] [ CPU TIME: 840.762209 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
========== ================= =========== =============== =============== =================
144 -229.4236149126 0.624E-02 1.9524444848 0.2009426604 1.0002
313 -229.4339833431 0.00 1.9870941852 0.2039048881 1.6683
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.377857 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.192047 s ] [ CPU TIME: 956.781496 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.377857 GB ] [ VIRT MEM : 7.931862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.192469 s ] [ CPU TIME: 956.809488 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 0.2682624211817470
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.82788128
# PT2 -0.60610206 0.00000000
# rPT2 -0.50344680 0.00000000
#
# E+PT2 -229.43398334 0.00000000
# E+rPT2 -229.33132808 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.115760648051909E-002
E = -228.827881278451
Variance = 1.98709418523541
PT norm = 0.451558288727934
PT2 = -0.606102064671546
rPT2 = -0.503446801033078
E+PT2 = -229.433983343123 +/- 0.000000000000000E+000
E+rPT2 = -229.331328079484 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.069173560331
Vee = 239.336106916524
Vecp = 0.000000000000000E+000
T = 228.796955586566
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5360 -229.39727925
-0.5661 -229.39286224
-0.5886 -229.39728786
-0.6077 -229.39181036
-0.6250 -229.38672810
-0.6415 -229.39505584
-0.6584 -229.41753184
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.394861 s ] [ CPU TIME: 970.947618 s ] <<<<< ..
* Energy of state 1 -228.8720373215285
* S^2 of state 1 0.3104788358716352E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 190
* Number of unique alpha determinants 191
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.454959 s ] [ CPU TIME: 974.857396 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.455361 s ] [ CPU TIME: 974.885464 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8720373215285
.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.459771 s ] [ CPU TIME: 975.197941 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.388332 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.460153 s ] [ CPU TIME: 975.225394 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 -229.2912822408 0.119 1.7655065753 0.1236630555 1.0097
379 -229.4119041682 0.577E-02 1.8570366666 0.1729531531 2.0140
626 -229.4161928859 0.00 1.8603818357 0.1749052344 2.9203
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.389172 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.422510 s ] [ CPU TIME: 1179.612193 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.389172 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.422868 s ] [ CPU TIME: 1179.639469 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 0.3305876593816319
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.87203732
# PT2 -0.54415556 0.00000000
# rPT2 -0.46314847 0.00000000
#
# E+PT2 -229.41619289 0.00000000
# E+rPT2 -229.33518579 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.104788358716352E-002
E = -228.872037321528
Variance = 1.86038183574045
PT norm = 0.418216731314233
PT2 = -0.544155564329361
rPT2 = -0.463148472250930
E+PT2 = -229.416192885858 +/- 0.000000000000000E+000
E+rPT2 = -229.335185793779 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.062274596535
Vee = 239.262256838936
Vecp = 0.000000000000000E+000
T = 228.819750657281
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5034 -229.37952248
-0.5360 -229.38673042
-0.5661 -229.38792065
-0.5886 -229.39154613
-0.6077 -229.38932590
-0.6250 -229.38653284
-0.6415 -229.39195554
=========== ===================
* Number of unique alpha determinants 341
* Number of unique beta determinants 341
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.558712 s ] [ CPU TIME: 1189.245374 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.559602 s ] [ CPU TIME: 1189.309319 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.560824 s ] [ CPU TIME: 1189.396568 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.561650 s ] [ CPU TIME: 1189.455514 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.389256 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.562017 s ] [ CPU TIME: 1189.482150 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) 0.2829484641551971E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8720798753 0.031173 0.199E-01
2 -228.9195121593 0.036469 0.144E-02
3 -228.9200774326 0.035262 0.586E-04
4 -228.9201430420 0.035544 0.915E-06
5 -228.9201448088 0.035554 0.209E-07
6 -228.9201448465 0.035547 0.405E-09
7 -228.9201448473 0.035547 0.621E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.389908 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.609604 s ] [ CPU TIME: 1192.873997 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.389908 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.610007 s ] [ CPU TIME: 1192.903456 s ] <<<<< ..
* Energy of state 1 -228.9201448473123
* S^2 of state 1 0.3554718502659680E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.390011 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.681153 s ] [ CPU TIME: 1197.341418 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.390011 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.681544 s ] [ CPU TIME: 1197.369635 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 59
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9201448473123
.. >>>>> [ RES MEM : 1.390011 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.691193 s ] [ CPU TIME: 1198.059687 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.390011 GB ] [ VIRT MEM : 8.065685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.691587 s ] [ CPU TIME: 1198.088086 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 59
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1824668645858765E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3991920491 0.421E-03 1.7161401148 0.1462469292 1.7254
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.387138 GB ] [ VIRT MEM : 8.062622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.822765 s ] [ CPU TIME: 1344.899232 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.387138 GB ] [ VIRT MEM : 8.062622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.823164 s ] [ CPU TIME: 1344.927784 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 59
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3984184672292658
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.92014485
# PT2 -0.47914841 0.00030127
# rPT2 -0.41799564 0.00026282
#
# E+PT2 -229.39929325 0.00030127
# E+rPT2 -229.33814049 0.00026282
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.554718502659680E-002
E = -228.920144847312
Variance = 1.71576567234387
PT norm = 0.382491827500847
PT2 = -0.479148406546741
rPT2 = -0.417995644542326
E+PT2 = -229.399293253859 +/- 3.012674563233858E-004
E+rPT2 = -229.338140491855 +/- 2.628172876397460E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.048827390593
Vee = 239.180858844356
Vecp = 0.000000000000000E+000
T = 228.839593920136
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4631 -229.36549317
-0.5034 -229.37154751
-0.5360 -229.37761546
-0.5661 -229.38051104
-0.5886 -229.38405133
-0.6077 -229.38374837
-0.6250 -229.38262238
=========== ===================
* Number of unique alpha determinants 562
* Number of unique beta determinants 563
.. >>>>> [ RES MEM : 1.387344 GB ] [ VIRT MEM : 8.062622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.893251 s ] [ CPU TIME: 1349.809052 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) 0.5182847380638123E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9202696735 0.035438 0.215E-01
2 -228.9740714967 0.038838 0.167E-02
3 -228.9748470754 0.037467 0.767E-04
4 -228.9749391710 0.037808 0.128E-05
5 -228.9749416800 0.037806 0.277E-07
6 -228.9749417370 0.037804 0.526E-09
7 -228.9749417382 0.037804 0.118E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.390865 GB ] [ VIRT MEM : 8.064934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.936059 s ] [ CPU TIME: 1352.839329 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.390865 GB ] [ VIRT MEM : 8.064934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.936489 s ] [ CPU TIME: 1352.870177 s ] <<<<< ..
* Energy of state 1 -228.9749417381815
* S^2 of state 1 0.3780430884064639E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.390270 GB ] [ VIRT MEM : 8.063778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.053077 s ] [ CPU TIME: 1359.656531 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.390270 GB ] [ VIRT MEM : 8.063778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.053484 s ] [ CPU TIME: 1359.685635 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 76
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9749417381815
.. >>>>> [ RES MEM : 1.390270 GB ] [ VIRT MEM : 8.063778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.061546 s ] [ CPU TIME: 1360.254637 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.390270 GB ] [ VIRT MEM : 8.063778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.061936 s ] [ CPU TIME: 1360.282612 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 76
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3211013674736023E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3868712105 0.978E-03 1.5611428567 0.1180942485 2.9539
11 -229.3875645524 0.329E-03 1.5635975358 0.1182685219 4.0119
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.391720 GB ] [ VIRT MEM : 8.062702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.467474 s ] [ CPU TIME: 1666.637001 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.391720 GB ] [ VIRT MEM : 8.062702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.467874 s ] [ CPU TIME: 1666.664444 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 76
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4734141233981413
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.97494174
# PT2 -0.41248872 0.00025879
# rPT2 -0.36887627 0.00023142
#
# E+PT2 -229.38743046 0.00025879
# E+rPT2 -229.34381801 0.00023142
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.780430884064639E-002
E = -228.974941738182
Variance = 1.56321048523890
PT norm = 0.343846719643299
PT2 = -0.412488717439711
rPT2 = -0.368876267342970
E+PT2 = -229.387430455621 +/- 2.587851792584559E-004
E+rPT2 = -229.343818005525 +/- 2.314238109615517E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.041051670478
Vee = 239.093504788298
Vecp = 0.000000000000000E+000
T = 228.864375365209
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4180 -229.38645495
-0.4631 -229.37734777
-0.5034 -229.37668822
-0.5360 -229.37894795
-0.5661 -229.38045550
-0.5886 -229.38272012
-0.6077 -229.38267938
=========== ===================
* Number of unique alpha determinants 988
* Number of unique beta determinants 987
.. >>>>> [ RES MEM : 1.392563 GB ] [ VIRT MEM : 8.062702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.534292 s ] [ CPU TIME: 1671.257385 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) 0.9833443909883499E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9749666327 0.037781 0.217E-01
2 -229.0341158606 0.035318 0.141E-02
3 -229.0349371758 0.033903 0.878E-04
4 -229.0350423827 0.034072 0.231E-05
5 -229.0350468145 0.034053 0.136E-06
6 -229.0350470782 0.034039 0.525E-08
7 -229.0350470893 0.034040 0.188E-09
8 -229.0350470896 0.034041 0.450E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.398911 GB ] [ VIRT MEM : 8.068459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.608277 s ] [ CPU TIME: 1676.496088 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.397614 GB ] [ VIRT MEM : 8.066158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.608903 s ] [ CPU TIME: 1676.540728 s ] <<<<< ..
* Energy of state 1 -229.0350470896433
* S^2 of state 1 0.3404061865272802E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.396915 GB ] [ VIRT MEM : 8.065002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.763098 s ] [ CPU TIME: 1684.497008 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.396915 GB ] [ VIRT MEM : 8.065002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.763509 s ] [ CPU TIME: 1684.526217 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0350470896433
.. >>>>> [ RES MEM : 1.396111 GB ] [ VIRT MEM : 8.064484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.771349 s ] [ CPU TIME: 1685.079647 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.396111 GB ] [ VIRT MEM : 8.064484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.771763 s ] [ CPU TIME: 1685.110209 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5983653068542481E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3807453959 0.479E-03 1.4026540334 0.0921215443 5.7258
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.444290 GB ] [ VIRT MEM : 8.121479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.036311 s ] [ CPU TIME: 2123.797763 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.444290 GB ] [ VIRT MEM : 8.121479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.036723 s ] [ CPU TIME: 2123.827956 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5532896650192897
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.03504709
# PT2 -0.34540606 0.00030779
# rPT2 -0.31627530 0.00028183
#
# E+PT2 -229.38045315 0.00030779
# E+rPT2 -229.35132239 0.00028183
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.404061865272802E-002
E = -229.035047089643
Variance = 1.40057664238629
PT norm = 0.303489175064611
PT2 = -0.345406056196211
rPT2 = -0.316275304411804
E+PT2 = -229.380453145840 +/- 3.077865444027297E-004
E+rPT2 = -229.351322394055 +/- 2.818285356569791E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.028020779624
Vee = 238.996112831168
Vecp = 0.000000000000000E+000
T = 228.888631080024
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3689 -229.39644424
-0.4180 -229.39213583
-0.4631 -229.38558955
-0.5034 -229.38317054
-0.5360 -229.38334392
-0.5661 -229.38363339
-0.5886 -229.38475150
=========== ===================
* Number of unique alpha determinants 1753
* Number of unique beta determinants 1756
.. >>>>> [ RES MEM : 1.445820 GB ] [ VIRT MEM : 8.121479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.101682 s ] [ CPU TIME: 2128.391120 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) 0.1889239624142647E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0350594421 0.034027 0.203E-01
2 -229.0955863052 0.028451 0.115E-02
3 -229.0964510916 0.027401 0.104E-03
4 -229.0965685309 0.027601 0.273E-05
5 -229.0965737593 0.027607 0.161E-06
6 -229.0965740460 0.027597 0.637E-08
7 -229.0965740600 0.027596 0.262E-09
8 -229.0965740606 0.027597 0.109E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.458649 GB ] [ VIRT MEM : 8.130657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.249742 s ] [ CPU TIME: 2139.015395 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.454597 GB ] [ VIRT MEM : 8.122162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.250797 s ] [ CPU TIME: 2139.091581 s ] <<<<< ..
* Energy of state 1 -229.0965740606017
* S^2 of state 1 0.2759662953975507E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.457001 GB ] [ VIRT MEM : 8.122162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.517081 s ] [ CPU TIME: 2152.263944 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.457001 GB ] [ VIRT MEM : 8.122162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.517510 s ] [ CPU TIME: 2152.295036 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -229.0965740606017
.. >>>>> [ RES MEM : 1.448952 GB ] [ VIRT MEM : 8.109760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.526318 s ] [ CPU TIME: 2152.926613 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.448952 GB ] [ VIRT MEM : 8.109760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.526734 s ] [ CPU TIME: 2152.957242 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10560
* Number of fragmented tasks 320
* Number of threads for PT2 72
* Memory (Gb) 0.1153252899646759
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3768858059 0.136E-02 1.2214009732 0.0691821527 5.5780
9 -229.3777396294 0.675E-03 1.2257497006 0.0693632772 6.6255
13 -229.3778929702 0.491E-03 1.2263411223 0.0693948429 7.8072
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.580662 GB ] [ VIRT MEM : 8.242962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.345417 s ] [ CPU TIME: 2776.599149 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.580662 GB ] [ VIRT MEM : 8.242962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.345856 s ] [ CPU TIME: 2776.630425 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6328434838115204
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.09657406
# PT2 -0.28121510 0.00045580
# rPT2 -0.26296851 0.00042622
#
# E+PT2 -229.37778916 0.00045580
# E+rPT2 -229.35954257 0.00042622
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 2.759662953975507E-002
E = -229.096574060602
Variance = 1.22550194889853
PT norm = 0.263414052353962
PT2 = -0.281215097575087
rPT2 = -0.262968511222625
E+PT2 = -229.377789158177 +/- 4.557956862681117E-004
E+rPT2 = -229.359542571824 +/- 4.262214727202415E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.039332386987
Vee = 238.913811286619
Vecp = 0.000000000000000E+000
T = 228.920717260977
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3163 -229.40009365
-0.3689 -229.39848882
-0.4180 -229.39557021
-0.4631 -229.39091425
-0.5034 -229.38836720
-0.5360 -229.38768979
-0.5661 -229.38733574
=========== ===================
* Number of unique alpha determinants 3031
* Number of unique beta determinants 3030
.. >>>>> [ RES MEM : 1.581638 GB ] [ VIRT MEM : 8.239056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.439822 s ] [ CPU TIME: 2783.202844 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) 0.3623926639556885E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0965746424 0.027597 0.175E-01
2 -229.1544326534 0.020945 0.872E-03
3 -229.1553190414 0.020257 0.119E-03
4 -229.1554458739 0.020410 0.271E-05
5 -229.1554519908 0.020412 0.153E-06
6 -229.1554523105 0.020408 0.717E-08
7 -229.1554523269 0.020409 0.367E-09
8 -229.1554523277 0.020409 0.156E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.600082 GB ] [ VIRT MEM : 8.262848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.814120 s ] [ CPU TIME: 2810.084600 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.591961 GB ] [ VIRT MEM : 8.248978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.815725 s ] [ CPU TIME: 2810.200327 s ] <<<<< ..
* Energy of state 1 -229.1554523276833
* S^2 of state 1 0.2040871450399393E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.593998 GB ] [ VIRT MEM : 8.248978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.311173 s ] [ CPU TIME: 2836.412356 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.593998 GB ] [ VIRT MEM : 8.248978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.311631 s ] [ CPU TIME: 2836.445472 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.1554523276833
.. >>>>> [ RES MEM : 1.594570 GB ] [ VIRT MEM : 8.245071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.322801 s ] [ CPU TIME: 2837.247133 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.594570 GB ] [ VIRT MEM : 8.245071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.323241 s ] [ CPU TIME: 2837.279189 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21190
* Number of fragmented tasks 355
* Number of threads for PT2 72
* Memory (Gb) 0.2262656152248383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3793070716 0.164E-02 1.0478599887 0.0510954174 7.2895
8 -229.3787327302 0.575E-03 1.0479592530 0.0508696691 8.8272
12 -229.3789301652 0.462E-03 1.0503578796 0.0508663106 10.2254
14 -229.3790774081 0.455E-03 1.0517511950 0.0508833241 11.3690
18 -229.3791150042 0.367E-03 1.0522006749 0.0508846844 13.0373
20 -229.3790167015 0.354E-03 1.0519664510 0.0508579055 14.4172
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.808208 GB ] [ VIRT MEM : 8.433250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.693659 s ] [ CPU TIME: 3928.985844 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.808208 GB ] [ VIRT MEM : 8.433250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.694100 s ] [ CPU TIME: 3929.017759 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 0.7066262605641830
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.15545233
# PT2 -0.22343760 0.00032080
# rPT2 -0.21262775 0.00030528
#
# E+PT2 -229.37888993 0.00032080
# E+rPT2 -229.36808008 0.00030528
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.040871450399393E-002
E = -229.155452327683
Variance = 1.05118716020669
PT norm = 0.225475717205494
PT2 = -0.223437600411465
rPT2 = -0.212627754418400
E+PT2 = -229.378889928095 +/- 3.207987068572648E-004
E+rPT2 = -229.368080082102 +/- 3.052785589076116E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.065682839656
Vee = 238.847873710707
Vecp = 0.000000000000000E+000
T = 228.954127022477
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2630 -229.40414056
-0.3163 -229.40230547
-0.3689 -229.40070150
-0.4180 -229.39840631
-0.4631 -229.39489300
-0.5034 -229.39257104
-0.5360 -229.39157951
=========== ===================
* Number of unique alpha determinants 5528
* Number of unique beta determinants 5532
.. >>>>> [ RES MEM : 1.810120 GB ] [ VIRT MEM : 8.433250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.880527 s ] [ CPU TIME: 3942.260839 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) 0.7078825309872627E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.1554578815 0.020414 0.139E-01
2 -229.2058435398 0.013162 0.561E-03
3 -229.2067353016 0.012766 0.119E-03
4 -229.2068447364 0.012877 0.356E-05
5 -229.2068528140 0.012874 0.232E-06
6 -229.2068533083 0.012870 0.153E-07
7 -229.2068533420 0.012870 0.902E-09
8 -229.2068533442 0.012870 0.516E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.846901 GB ] [ VIRT MEM : 8.484531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.979209 s ] [ CPU TIME: 4021.167231 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.830624 GB ] [ VIRT MEM : 8.456692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.981928 s ] [ CPU TIME: 4021.362984 s ] <<<<< ..
* Energy of state 1 -229.2068533441650
* S^2 of state 1 0.1286978264354988E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.817467 GB ] [ VIRT MEM : 8.438938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.582188 s ] [ CPU TIME: 4048.720444 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.817467 GB ] [ VIRT MEM : 8.438938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.582694 s ] [ CPU TIME: 4048.756900 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.2068533441650
.. >>>>> [ RES MEM : 1.817291 GB ] [ VIRT MEM : 8.438938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.596651 s ] [ CPU TIME: 4049.758892 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.817291 GB ] [ VIRT MEM : 8.438938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.597142 s ] [ CPU TIME: 4049.794584 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 50419
* Number of fragmented tasks 8235
* Number of threads for PT2 72
* Memory (Gb) 0.4481462657451630
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3830165826 0.864E-03 0.8984986914 0.0368380438 8.9573
6 -229.3829101058 0.720E-03 0.8957726495 0.0368993522 10.3283
8 -229.3828419569 0.542E-03 0.8948300543 0.0369054435 12.2075
9 -229.3831018842 0.491E-03 0.8979981389 0.0368941305 13.3388
11 -229.3833164625 0.621E-03 0.9002217213 0.0369016883 14.5131
14 -229.3829128862 0.540E-03 0.8973795103 0.0368463409 16.7966
17 -229.3828921213 0.458E-03 0.8971250363 0.0368446671 17.8094
19 -229.3826434824 0.413E-03 0.8956209745 0.0368047569 19.3233
22 -229.3823418965 0.398E-03 0.8934790295 0.0367622573 20.8668
24 -229.3825324143 0.388E-03 0.8949871849 0.0367884980 22.2385
27 -229.3827753451 0.393E-03 0.8964270465 0.0368297949 25.0044
30 -229.3825402041 0.370E-03 0.8945502618 0.0368025752 26.6823
32 -229.3825675090 0.343E-03 0.8942414905 0.0368226484 28.0315
34 -229.3826137653 0.328E-03 0.8947851084 0.0368241169 29.2644
36 -229.3825812784 0.290E-03 0.8946144845 0.0368190602 30.3155
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.113201 GB ] [ VIRT MEM : 8.682354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.327357 s ] [ CPU TIME: 6236.552643 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.113201 GB ] [ VIRT MEM : 8.682354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.327842 s ] [ CPU TIME: 6236.588225 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 0.7687844331702178
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.20685334
# PT2 -0.17572793 0.00029018
# rPT2 -0.16948756 0.00027988
#
# E+PT2 -229.38258128 0.00029018
# E+rPT2 -229.37634091 0.00027988
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.286978264354988E-002
E = -229.206853344165
Variance = 0.894614484458119
PT norm = 0.191882933696337
PT2 = -0.175727934210653
rPT2 = -0.169487561474142
E+PT2 = -229.382581278376 +/- 2.901820865522345E-004
E+rPT2 = -229.376340905639 +/- 2.798772685409244E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.122217134889
Vee = 238.804038214215
Vecp = 0.000000000000000E+000
T = 229.003095797719
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2126 -229.40879572
-0.2630 -229.40656797
-0.3163 -229.40467389
-0.3689 -229.40304669
-0.4180 -229.40105579
-0.4631 -229.39821985
-0.5034 -229.39614268
=========== ===================
* Number of unique alpha determinants 10559
* Number of unique beta determinants 10557
.. >>>>> [ RES MEM : 2.118065 GB ] [ VIRT MEM : 8.682354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.809109 s ] [ CPU TIME: 6271.099445 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) 0.1399600803852081
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2068554632 0.012868 0.931E-02
2 -229.2436167839 0.006753 0.305E-03
3 -229.2444228236 0.006569 0.431E-04
4 -229.2444772082 0.006607 0.521E-05
5 -229.2444843157 0.006607 0.453E-06
6 -229.2444851073 0.006608 0.384E-07
7 -229.2444851921 0.006610 0.400E-08
8 -229.2444852012 0.006611 0.428E-09
9 -229.2444852022 0.006611 0.343E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.206432 GB ] [ VIRT MEM : 8.789764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.667983 s ] [ CPU TIME: 6548.219975 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.169838 GB ] [ VIRT MEM : 8.734093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.673538 s ] [ CPU TIME: 6548.619426 s ] <<<<< ..
* Energy of state 1 -229.2444852022131
* S^2 of state 1 0.6611362655573457E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.139500 GB ] [ VIRT MEM : 8.698895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.717078 s ] [ CPU TIME: 6593.602834 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.139500 GB ] [ VIRT MEM : 8.698895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.717690 s ] [ CPU TIME: 6593.646946 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.2444852022131
.. >>>>> [ RES MEM : 2.151073 GB ] [ VIRT MEM : 8.708683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.747387 s ] [ CPU TIME: 6595.779479 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.151073 GB ] [ VIRT MEM : 8.708683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.747966 s ] [ CPU TIME: 6595.821449 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 106782
* Number of fragmented tasks 11072
* Number of threads for PT2 72
* Memory (Gb) 0.8919075667858124
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3886457300 0.186E-02 0.7856101145 0.0280997596 11.2546
4 -229.3878185606 0.160E-02 0.7828671982 0.0278914150 13.0913
5 -229.3871863314 0.134E-02 0.7791354771 0.0277884035 15.2050
6 -229.3869363817 0.112E-02 0.7763067239 0.0277736190 17.6842
7 -229.3871173571 0.918E-03 0.7759940471 0.0278427096 18.8128
8 -229.3867806853 0.864E-03 0.7741014862 0.0277832349 20.2622
9 -229.3874215551 0.105E-02 0.7779858032 0.0279047636 22.1451
11 -229.3879736350 0.857E-03 0.7815153372 0.0279987781 23.3840
12 -229.3877906082 0.741E-03 0.7808788136 0.0279521606 25.2437
14 -229.3875160429 0.635E-03 0.7787646641 0.0279165240 27.7668
17 -229.3875564787 0.493E-03 0.7793843581 0.0279161265 30.2163
19 -229.3874108455 0.455E-03 0.7787138119 0.0278867835 32.8172
20 -229.3873368397 0.416E-03 0.7783389479 0.0278682593 34.3116
22 -229.3871532749 0.398E-03 0.7771629980 0.0278402088 35.5889
23 -229.3870690808 0.384E-03 0.7765437157 0.0278279531 36.6029
24 -229.3869653798 0.383E-03 0.7757587143 0.0278151653 37.9882
25 -229.3868767759 0.378E-03 0.7751533429 0.0278002761 39.0598
27 -229.3870170589 0.368E-03 0.7757855431 0.0278294562 40.3672
28 -229.3870924187 0.363E-03 0.7761600137 0.0278439618 41.6992
29 -229.3870337819 0.355E-03 0.7758258093 0.0278313384 44.5267
32 -229.3869263379 0.319E-03 0.7748747375 0.0278233162 46.5973
33 -229.3869534109 0.310E-03 0.7750203434 0.0278284848 47.7029
34 -229.3868912163 0.317E-03 0.7748500326 0.0278111817 48.7653
35 -229.3869115988 0.308E-03 0.7750305486 0.0278130146 50.3242
37 -229.3869188800 0.284E-03 0.7755990570 0.0277969248 51.5333
39 -229.3869391526 0.290E-03 0.7756091317 0.0278034532 53.0642
41 -229.3869268915 0.258E-03 0.7753116761 0.0278091835 54.8032
42 -229.3868711082 0.258E-03 0.7748904580 0.0278025660 56.8842
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.953087 GB ] [ VIRT MEM : 9.352467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.032029 s ] [ CPU TIME: 10964.169838 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.953087 GB ] [ VIRT MEM : 9.352467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.032626 s ] [ CPU TIME: 10964.212523 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 0.8127173180698170
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.24448520
# PT2 -0.14238591 0.00025765
# rPT2 -0.13853430 0.00025068
#
# E+PT2 -229.38687111 0.00025765
# E+rPT2 -229.38301950 0.00025068
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 6.611362655573457E-003
E = -229.244485202213
Variance = 0.774890458037744
PT norm = 0.166741014742918
PT2 = -0.142385905956114
rPT2 = -0.138534297020291
E+PT2 = -229.386871108169 +/- 2.576452078886156E-004
E+rPT2 = -229.383019499233 +/- 2.506757780260716E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.102536403731
Vee = 238.732952980647
Vecp = 0.000000000000000E+000
T = 229.016868442081
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1695 -229.41291018
-0.2126 -229.41069488
-0.2630 -229.40857072
-0.3163 -229.40671882
-0.3689 -229.40512216
-0.4180 -229.40332362
-0.4631 -229.40091356
=========== ===================
* Number of unique beta determinants 21468
* Number of unique alpha determinants 21464
.. >>>>> [ RES MEM : 2.938488 GB ] [ VIRT MEM : 9.334587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.552071 s ] [ CPU TIME: 11072.778726 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) 0.2808295376598835
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2444854484 0.006611 0.516E-02
2 -229.2658156613 0.003691 0.321E-03
3 -229.2664800807 0.003738 0.444E-04
4 -229.2665618046 0.003867 0.123E-04
5 -229.2665786933 0.003958 0.193E-05
6 -229.2665818023 0.003991 0.197E-06
7 -229.2665822747 0.003996 0.217E-07
8 -229.2665823310 0.003993 0.216E-08
9 -229.2665823365 0.003991 0.208E-09
10 -229.2665823371 0.003990 0.173E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.129917 GB ] [ VIRT MEM : 9.558254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.272731 s ] [ CPU TIME: 12119.021829 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.049530 GB ] [ VIRT MEM : 9.447407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.283566 s ] [ CPU TIME: 12119.800497 s ] <<<<< ..
* Energy of state 1 -229.2665823370516
* S^2 of state 1 0.3990395764666805E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.980106 GB ] [ VIRT MEM : 9.373672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.130364 s ] [ CPU TIME: 12175.509377 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.980106 GB ] [ VIRT MEM : 9.373672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.131186 s ] [ CPU TIME: 12175.569634 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.2665823370516
.. >>>>> [ RES MEM : 2.991711 GB ] [ VIRT MEM : 9.387291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.189238 s ] [ CPU TIME: 12179.738249 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.991711 GB ] [ VIRT MEM : 9.387291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.190020 s ] [ CPU TIME: 12179.794758 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 209345
* Number of fragmented tasks 13097
* Number of threads for PT2 72
* Memory (Gb) 1.779430168867111
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3883148736 0.145E-02 0.6914445883 0.0226216723 22.5005
4 -229.3872053716 0.143E-02 0.6858985088 0.0223967553 25.7737
5 -229.3873871294 0.107E-02 0.6874707163 0.0224386147 27.9656
6 -229.3878190248 0.916E-03 0.6889613016 0.0225382416 31.6442
7 -229.3878093629 0.765E-03 0.6904285546 0.0225002872 34.0044
8 -229.3879109109 0.675E-03 0.6904049749 0.0225423915 37.7625
9 -229.3883258949 0.634E-03 0.6931162712 0.0226131876 41.8896
12 -229.3890869083 0.627E-03 0.6962933735 0.0227908788 44.4564
13 -229.3888853246 0.611E-03 0.6950067800 0.0227561095 46.1224
14 -229.3889872409 0.574E-03 0.6955504631 0.0227788696 48.9384
15 -229.3891800253 0.558E-03 0.6966281891 0.0228144668 51.8407
17 -229.3892579009 0.534E-03 0.6970111698 0.0228326387 54.6984
18 -229.3892797534 0.504E-03 0.6969757694 0.0228424804 57.5556
19 -229.3891868038 0.485E-03 0.6961862729 0.0228368795 60.0354
23 -229.3890115967 0.450E-03 0.6944327086 0.0228299711 64.9964
25 -229.3894087096 0.475E-03 0.6971654237 0.0228943741 67.8094
26 -229.3893546541 0.459E-03 0.6966152989 0.0228890841 69.3440
27 -229.3894445988 0.451E-03 0.6974063892 0.0228971642 72.6305
28 -229.3896185913 0.469E-03 0.6983794303 0.0229305746 73.9415
29 -229.3895639074 0.456E-03 0.6980703798 0.0229195695 75.3801
30 -229.3896684389 0.452E-03 0.6986418938 0.0229387467 78.6144
32 -229.3898121781 0.443E-03 0.7002807524 0.0229448708 81.4564
35 -229.3896436433 0.403E-03 0.6992118338 0.0229174585 85.5414
37 -229.3895163461 0.396E-03 0.6982781242 0.0229006616 86.8264
38 -229.3894918894 0.386E-03 0.6981668650 0.0228934877 88.0636
39 -229.3895657606 0.383E-03 0.6989116664 0.0228986514 92.9370
41 -229.3896577358 0.352E-03 0.6996430818 0.0229084530 95.2464
42 -229.3896369901 0.344E-03 0.6996593804 0.0229002411 98.0697
47 -229.3895778702 0.308E-03 0.6994641077 0.0228836563 100.9104
48 -229.3896265841 0.306E-03 0.6997914694 0.0228919282 104.6426
51 -229.3895620990 0.284E-03 0.6989280627 0.0228936923 109.3444
54 -229.3896256060 0.273E-03 0.6991360231 0.0229079025 111.3074
56 -229.3896229495 0.259E-03 0.6991382575 0.0229040432 114.1917
58 -229.3896181417 0.258E-03 0.6991659021 0.0229027192 116.8082
61 -229.3896199537 0.246E-03 0.6992093415 0.0229010123 118.6536
63 -229.3895442391 0.240E-03 0.6985081989 0.0228962543 120.9127
67 -229.3895392462 0.240E-03 0.6987845434 0.0228874628 122.5133
71 -229.3895012944 0.222E-03 0.6987448455 0.0228768283 126.1429
73 -229.3895419219 0.234E-03 0.6989804127 0.0228845027 129.4085
74 -229.3895428057 0.231E-03 0.6991204371 0.0228815319 130.8573
77 -229.3895039595 0.224E-03 0.6988229150 0.0228782866 132.0175
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.430904 GB ] [ VIRT MEM : 9.599712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.752013 s ] [ CPU TIME: 21708.401167 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.430904 GB ] [ VIRT MEM : 9.599712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.752807 s ] [ CPU TIME: 21708.456245 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 0.8383568882753247
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.26658234
# PT2 -0.12292162 0.00022438
# rPT2 -0.12017229 0.00021936
#
# E+PT2 -229.38950396 0.00022438
# E+rPT2 -229.38675462 0.00021936
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.990395764666805E-003
E = -229.266582337052
Variance = 0.698822915029406
PT norm = 0.151255699301772
PT2 = -0.122921622467703
rPT2 = -0.120172286460143
E+PT2 = -229.389503959519 +/- 2.243799257650067E-004
E+rPT2 = -229.386754623512 +/- 2.193613147436513E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.083332473660
Vee = 238.679540441529
Vecp = 0.000000000000000E+000
T = 229.028979916290
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1385 -229.41119957
-0.1695 -229.41224700
-0.2126 -229.41102638
-0.2630 -229.40935938
-0.3163 -229.40775766
-0.3689 -229.40632162
-0.4180 -229.40472951
=========== ===================
* Number of unique beta determinants 41875
* Number of unique alpha determinants 41839
.. >>>>> [ RES MEM : 3.451748 GB ] [ VIRT MEM : 9.623318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.872906 s ] [ CPU TIME: 22003.851340 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) 0.5584001392126083
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2665823964 0.003990 0.245E-02
2 -229.2769287951 0.003628 0.334E-03
3 -229.2773907456 0.003940 0.664E-04
4 -229.2775194724 0.004294 0.210E-04
5 -229.2775593068 0.004523 0.241E-05
6 -229.2775651501 0.004624 0.351E-06
7 -229.2775660715 0.004644 0.501E-07
8 -229.2775662004 0.004642 0.684E-08
9 -229.2775662177 0.004637 0.890E-09
10 -229.2775662199 0.004636 0.102E-09
11 -229.2775662201 0.004635 0.113E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.814556 GB ] [ VIRT MEM : 10.030067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.314813 s ] [ CPU TIME: 25055.528977 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.492268 GB ] [ VIRT MEM : 9.662380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.354904 s ] [ CPU TIME: 25058.408836 s ] <<<<< ..
* Energy of state 1 -229.2775662201457
* S^2 of state 1 0.4634981260937222E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.492310 GB ] [ VIRT MEM : 9.657486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359.914722 s ] [ CPU TIME: 25135.678543 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.492310 GB ] [ VIRT MEM : 9.657486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359.915907 s ] [ CPU TIME: 25135.763921 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.2775662201457
.. >>>>> [ RES MEM : 3.521667 GB ] [ VIRT MEM : 9.687275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 360.045227 s ] [ CPU TIME: 25145.051402 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.521667 GB ] [ VIRT MEM : 9.687275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 360.046386 s ] [ CPU TIME: 25145.134886 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 398900
* Number of fragmented tasks 14333
* Number of threads for PT2 72
* Memory (Gb) 3.554475373029709
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3917054719 0.845E-03 0.6656136328 0.0206839164 43.7627
4 -229.3904564045 0.161E-02 0.6576543019 0.0204634363 51.1198
5 -229.3909158823 0.131E-02 0.6582592908 0.0206033428 52.6707
6 -229.3905439584 0.108E-02 0.6561000063 0.0205361020 61.0460
7 -229.3903959462 0.934E-03 0.6549650858 0.0205178260 68.9190
8 -229.3900929186 0.863E-03 0.6538725007 0.0204404918 71.0950
10 -229.3896594496 0.729E-03 0.6509562266 0.0203765586 75.6831
12 -229.3901728629 0.734E-03 0.6550191149 0.0204341603 80.3672
13 -229.3903749168 0.705E-03 0.6554631327 0.0204864852 85.2760
14 -229.3908345681 0.802E-03 0.6596730168 0.0205289748 91.0320
17 -229.3911994261 0.773E-03 0.6628714179 0.0205619480 94.0490
18 -229.3910689548 0.740E-03 0.6619293177 0.0205448554 99.5090
19 -229.3910831371 0.745E-03 0.6616005831 0.0205554999 101.5260
21 -229.3908918074 0.686E-03 0.6604770796 0.0205225484 107.8600
23 -229.3908220865 0.620E-03 0.6601111320 0.0205059182 111.4326
24 -229.3906071041 0.632E-03 0.6586343767 0.0204742380 115.0233
27 -229.3906362701 0.562E-03 0.6594264221 0.0204636301 123.1900
28 -229.3905555244 0.527E-03 0.6590848394 0.0204427717 128.1104
30 -229.3906978013 0.501E-03 0.6602285223 0.0204581064 129.6330
32 -229.3907328875 0.459E-03 0.6598733140 0.0204777179 131.5211
33 -229.3906508728 0.452E-03 0.6595861959 0.0204560230 136.9780
34 -229.3906405737 0.479E-03 0.6597784433 0.0204466788 138.8171
35 -229.3908226686 0.500E-03 0.6614946129 0.0204641520 147.9388
36 -229.3909508885 0.502E-03 0.6622838182 0.0204837571 150.5030
37 -229.3908203577 0.498E-03 0.6613466450 0.0204645540 152.5157
40 -229.3909128096 0.465E-03 0.6621609637 0.0204716573 154.6708
41 -229.3909132076 0.454E-03 0.6617775616 0.0204823354 159.8153
43 -229.3908366516 0.459E-03 0.6609939680 0.0204758245 162.8510
44 -229.3909019364 0.454E-03 0.6614978872 0.0204840964 164.7181
46 -229.3910014762 0.427E-03 0.6621660266 0.0204991485 166.0670
47 -229.3909506876 0.429E-03 0.6615886407 0.0204980594 169.2580
49 -229.3909977192 0.415E-03 0.6616996172 0.0205117581 170.4000
50 -229.3911200262 0.410E-03 0.6625246219 0.0205314082 172.1387
51 -229.3911593730 0.404E-03 0.6627557559 0.0205382288 183.9720
54 -229.3911057470 0.385E-03 0.6625210372 0.0205274733 189.1490
56 -229.3910398333 0.375E-03 0.6620474397 0.0205189162 190.7472
60 -229.3908655428 0.365E-03 0.6608225084 0.0204929669 194.4930
62 -229.3909590125 0.354E-03 0.6613603164 0.0205095112 199.9413
68 -229.3910494062 0.319E-03 0.6621912954 0.0205147887 202.7134
70 -229.3909922733 0.313E-03 0.6618040301 0.0205053732 206.7224
71 -229.3908957181 0.323E-03 0.6611882572 0.0204902109 208.8230
74 -229.3908857771 0.312E-03 0.6612583163 0.0204849459 214.8365
76 -229.3908491820 0.304E-03 0.6606861047 0.0204870029 220.1630
78 -229.3908173339 0.304E-03 0.6603572021 0.0204851249 225.2690
80 -229.3907608587 0.300E-03 0.6599898326 0.0204765428 239.1763
89 -229.3907481387 0.272E-03 0.6599663943 0.0204723731 240.4446
91 -229.3907620949 0.268E-03 0.6598542929 0.0204792607 243.2370
95 -229.3907461653 0.251E-03 0.6596824375 0.0204785414 247.7071
97 -229.3907177268 0.249E-03 0.6594379448 0.0204758249 254.4330
101 -229.3907299611 0.242E-03 0.6595351798 0.0204781883 258.6128
103 -229.3907669670 0.242E-03 0.6597015327 0.0204864044 259.9110
104 -229.3907905235 0.240E-03 0.6599243377 0.0204884416 261.4630
105 -229.3907954189 0.238E-03 0.6600191289 0.0204877730 262.8480
107 -229.3907905573 0.235E-03 0.6600487445 0.0204852528 269.9342
114 -229.3907101013 0.229E-03 0.6593922996 0.0204749399 273.9640
118 -229.3906966594 0.225E-03 0.6593662872 0.0204709216 276.2637
119 -229.3906925472 0.223E-03 0.6593809243 0.0204694133 277.6360
121 -229.3906693855 0.216E-03 0.6592568954 0.0204646859 280.7429
122 -229.3906596871 0.214E-03 0.6592044571 0.0204628701 283.0663
124 -229.3906827251 0.212E-03 0.6594181788 0.0204650935 284.9327
125 -229.3907255097 0.214E-03 0.6596511641 0.0204730863 288.2769
128 -229.3907290238 0.213E-03 0.6596904280 0.0204730331 295.7755
134 -229.3907661038 0.209E-03 0.6599129487 0.0204794781 300.9881
138 -229.3907723396 0.209E-03 0.6598495187 0.0204826246 303.1059
139 -229.3908140702 0.211E-03 0.6601453982 0.0204885904 307.3359
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.715771 GB ] [ VIRT MEM : 9.577251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 668.573243 s ] [ CPU TIME: 47207.709095 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.715771 GB ] [ VIRT MEM : 9.577251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 668.574406 s ] [ CPU TIME: 47207.793022 s ] <<<<< ..
* Number of selectors 327680
* 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 0.8510940819711494
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.27756622
# PT2 -0.11324092 0.00020709
# rPT2 -0.11096790 0.00020293
#
# E+PT2 -229.39080714 0.00020709
# E+rPT2 -229.38853412 0.00020293
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.634981260937222E-003
E = -229.277566220146
Variance = 0.660234132203994
PT norm = 0.143120782443865
PT2 = -0.113240915824467
rPT2 = -0.110967898400676
E+PT2 = -229.390807135970 +/- 2.070859335816447E-004
E+rPT2 = -229.388534118546 +/- 2.029292210380717E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.075624556106
Vee = 238.647461963953
Vecp = 0.000000000000000E+000
T = 229.042366593218
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1202 -229.40998767
-0.1385 -229.41081274
-0.1695 -229.41182588
-0.2126 -229.41103029
-0.2630 -229.40966884
-0.3163 -229.40827477
-0.3689 -229.40698937
=========== ===================
* Number of unique beta determinants 80281
* Number of unique alpha determinants 80663
.. >>>>> [ RES MEM : 3.863152 GB ] [ VIRT MEM : 9.721039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 678.707905 s ] [ CPU TIME: 47932.939785 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) 1.107556223869324
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2775662391 0.004635 0.113E-02
2 -229.2825933691 0.005009 0.137E-03
3 -229.2827813449 0.005280 0.310E-04
4 -229.2828409961 0.005565 0.919E-05
5 -229.2828630825 0.005782 0.207E-05
6 -229.2828679219 0.005891 0.287E-06
7 -229.2828688021 0.005915 0.595E-07
8 -229.2828689523 0.005913 0.101E-07
9 -229.2828689771 0.005909 0.139E-08
10 -229.2828689808 0.005906 0.195E-09
11 -229.2828689813 0.005905 0.219E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.494835 GB ] [ VIRT MEM : 10.441006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 784.659145 s ] [ CPU TIME: 55343.760018 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.850399 GB ] [ VIRT MEM : 9.707108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 784.749385 s ] [ CPU TIME: 55349.064431 s ] <<<<< ..
* Energy of state 1 -229.2828689812816
* S^2 of state 1 0.5904814129750142E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.842789 GB ] [ VIRT MEM : 9.697144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 791.713841 s ] [ CPU TIME: 55470.278274 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 3.842789 GB ] [ VIRT MEM : 9.697144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 791.715718 s ] [ CPU TIME: 55470.413396 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.2828689812816
.. >>>>> [ RES MEM : 3.912067 GB ] [ VIRT MEM : 9.766541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 792.011811 s ] [ CPU TIME: 55491.679352 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 3.912067 GB ] [ VIRT MEM : 9.766541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 792.013666 s ] [ CPU TIME: 55491.812932 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 790797
* Number of fragmented tasks 15124
* Number of threads for PT2 72
* Memory (Gb) 7.104602259509265
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3897872581 0.192E-02 0.6267265731 0.0192111472 86.2739
4 -229.3909313378 0.159E-02 0.6370002112 0.0193046257 101.0969
6 -229.3894222816 0.145E-02 0.6250178785 0.0191349479 117.1469
7 -229.3894323353 0.123E-02 0.6259210893 0.0191086169 122.2549
8 -229.3890952562 0.112E-02 0.6223772324 0.0190930277 133.4559
10 -229.3897730495 0.966E-03 0.6257878836 0.0192118502 136.9485
12 -229.3900898580 0.832E-03 0.6283119448 0.0192509436 152.3455
14 -229.3901634190 0.712E-03 0.6288435667 0.0192598109 161.8589
15 -229.3900885389 0.666E-03 0.6271446899 0.0192856894 176.8523
19 -229.3909607036 0.789E-03 0.6347741154 0.0193683124 179.8399
20 -229.3908556365 0.755E-03 0.6340304369 0.0193552428 189.1869
22 -229.3909151089 0.684E-03 0.6342604404 0.0193711067 196.3271
23 -229.3910183657 0.662E-03 0.6355791103 0.0193695881 200.9951
24 -229.3908928564 0.646E-03 0.6347570108 0.0193519189 213.5201
27 -229.3913411976 0.649E-03 0.6389195881 0.0193908307 224.2470
28 -229.3912424931 0.633E-03 0.6382452107 0.0193739564 229.2549
29 -229.3912888200 0.612E-03 0.6387395672 0.0193769785 237.7491
31 -229.3910012213 0.572E-03 0.6364859140 0.0193414596 240.3809
33 -229.3910592344 0.540E-03 0.6364868319 0.0193607159 242.1079
34 -229.3910015557 0.512E-03 0.6359654947 0.0193576252 255.9249
35 -229.3911109809 0.509E-03 0.6366466935 0.0193760445 260.1492
37 -229.3912069619 0.507E-03 0.6376897168 0.0193795175 264.1922
40 -229.3913006900 0.473E-03 0.6383083791 0.0193947574 271.8459
41 -229.3912784089 0.462E-03 0.6382226331 0.0193901228 277.7579
42 -229.3911464467 0.470E-03 0.6375185586 0.0193663529 289.2611
43 -229.3912015253 0.462E-03 0.6378119364 0.0193773497 290.9969
45 -229.3912192480 0.436E-03 0.6383144785 0.0193702169 292.8570
47 -229.3913022706 0.461E-03 0.6389659476 0.0193790290 326.6819
54 -229.3912372453 0.415E-03 0.6379242543 0.0193866449 328.8345
58 -229.3911939512 0.399E-03 0.6375521239 0.0193843179 341.2180
61 -229.3912065589 0.374E-03 0.6375735656 0.0193898675 342.9736
63 -229.3912622915 0.366E-03 0.6381645891 0.0193922909 359.0582
69 -229.3913023584 0.356E-03 0.6384447932 0.0193980285 363.3869
71 -229.3914062936 0.354E-03 0.6390690277 0.0194165512 367.1247
73 -229.3914774042 0.348E-03 0.6397850187 0.0194215999 369.9679
75 -229.3914699372 0.340E-03 0.6396180860 0.0194235078 377.2979
76 -229.3914648998 0.335E-03 0.6396025831 0.0194226106 380.3819
77 -229.3914598483 0.332E-03 0.6397653547 0.0194163551 388.9235
79 -229.3914334555 0.326E-03 0.6395203270 0.0194148159 392.9409
83 -229.3914187620 0.312E-03 0.6394136998 0.0194139627 399.4236
85 -229.3914568056 0.297E-03 0.6397726136 0.0194170199 411.9969
89 -229.3913684774 0.287E-03 0.6391361191 0.0194043373 413.1855
91 -229.3913464862 0.278E-03 0.6389704923 0.0194017542 418.8319
92 -229.3913816512 0.277E-03 0.6392803628 0.0194053402 427.8738
94 -229.3913530922 0.274E-03 0.6391593028 0.0193992936 443.1129
96 -229.3913155799 0.274E-03 0.6388829826 0.0193935203 449.0408
97 -229.3912968032 0.272E-03 0.6388494832 0.0193882573 452.5949
103 -229.3912358630 0.261E-03 0.6384126663 0.0193814727 458.6819
104 -229.3912030876 0.260E-03 0.6381949295 0.0193759459 461.0399
107 -229.3911553280 0.255E-03 0.6379066917 0.0193678995 477.1219
114 -229.3911920305 0.251E-03 0.6384481203 0.0193660516 485.7659
123 -229.3912930715 0.236E-03 0.6389401738 0.0193874830 508.0659
125 -229.3912806990 0.233E-03 0.6390482767 0.0193807768 514.4603
135 -229.3913167725 0.226E-03 0.6392701982 0.0193880421 525.7469
137 -229.3913014470 0.221E-03 0.6392522307 0.0193835167 531.2547
138 -229.3912925470 0.219E-03 0.6392297704 0.0193812439 534.2549
139 -229.3912808914 0.218E-03 0.6391437180 0.0193795319 536.6725
143 -229.3912896872 0.216E-03 0.6392242696 0.0193806785 541.2699
144 -229.3912799319 0.214E-03 0.6391605696 0.0193788607 544.0709
145 -229.3912700540 0.213E-03 0.6390660015 0.0193780363 551.8469
149 -229.3913130295 0.205E-03 0.6394598864 0.0193812472 554.4688
151 -229.3912986320 0.203E-03 0.6394088367 0.0193779397 557.3788
153 -229.3912912033 0.200E-03 0.6394087064 0.0193755781 561.6228
156 -229.3912648194 0.197E-03 0.6392365570 0.0193713036 573.0128
159 -229.3912604236 0.187E-03 0.6393010011 0.0193678673 587.1668
163 -229.3912230726 0.183E-03 0.6390826509 0.0193611553 592.8034
165 -229.3912409804 0.183E-03 0.6392284004 0.0193634224 601.9717
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.160759 GB ] [ VIRT MEM : 9.687321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1396.396204 s ] [ CPU TIME: 98710.561541 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 4.160759 GB ] [ VIRT MEM : 9.687321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1396.398108 s ] [ CPU TIME: 98710.698643 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8574583608156121
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28286898
# PT2 -0.10837664 0.00018050
# rPT2 -0.10631819 0.00017707
#
# E+PT2 -229.39124562 0.00018050
# E+rPT2 -229.38918717 0.00017707
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.904814129750142E-003
E = -229.282868981282
Variance = 0.639362400134460
PT norm = 0.139144621214248
PT2 = -0.108376637955106
rPT2 = -0.106318187539405
E+PT2 = -229.391245619237 +/- 1.805007696035653E-004
E+rPT2 = -229.389187168821 +/- 1.770724303301269E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.078635533544
Vee = 238.634300685949
Vecp = 0.000000000000000E+000
T = 229.053236087525
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1110 -229.40411952
-0.1202 -229.40818989
-0.1385 -229.40997768
-0.1695 -229.41126988
-0.2126 -229.41080401
-0.2630 -229.40968363
-0.3163 -229.40846242
=========== ===================
* Number of unique beta determinants 155465
* Number of unique alpha determinants 154961
.. >>>>> [ RES MEM : 4.388851 GB ] [ VIRT MEM : 10.051949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1421.252542 s ] [ CPU TIME: 100469.001928 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.197673566639423
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2828689922 0.005905 0.586E-03
2 -229.2855496879 0.006341 0.465E-04
3 -229.2856269223 0.006546 0.990E-05
4 -229.2856422884 0.006709 0.177E-05
5 -229.2856466644 0.006885 0.363E-06
6 -229.2856475877 0.006987 0.746E-07
7 -229.2856477619 0.007029 0.143E-07
8 -229.2856477977 0.007046 0.294E-08
9 -229.2856478054 0.007051 0.589E-09
10 -229.2856478069 0.007052 0.787E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.157707 GB ] [ VIRT MEM : 11.050499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1658.025244 s ] [ CPU TIME: 116928.213965 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.927422 GB ] [ VIRT MEM : 9.584179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1658.157673 s ] [ CPU TIME: 116933.418252 s ] <<<<< ..
* Energy of state 1 -229.2856478069394
* S^2 of state 1 0.7052063461006366E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.935799 GB ] [ VIRT MEM : 9.593338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1672.528617 s ] [ CPU TIME: 117148.713386 s ] <<<<< ..
* Number of generators 1310480
.. >>>>> [ RES MEM : 3.935799 GB ] [ VIRT MEM : 9.593338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1672.531919 s ] [ CPU TIME: 117148.950925 s ] <<<<< ..
* Number of selectors 1310480
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.2856478069394
.. >>>>> [ RES MEM : 4.096249 GB ] [ VIRT MEM : 9.754498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1673.268056 s ] [ CPU TIME: 117201.141894 s ] <<<<< ..
* Number of generators 1310480
.. >>>>> [ RES MEM : 4.096249 GB ] [ VIRT MEM : 9.754498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1673.271358 s ] [ CPU TIME: 117201.378598 s ] <<<<< ..
* Number of selectors 1310480
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1527514
* Number of fragmented tasks 15484
* Number of threads for PT2 72
* Memory (Gb) 14.20485042631626
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3906410644 0.146E-02 0.6267786887 0.0185539431 168.5381
4 -229.3933675701 0.303E-02 0.6421573151 0.0190464142 204.2262
6 -229.3924743116 0.186E-02 0.6366209498 0.0189174107 263.3831
8 -229.3925722035 0.144E-02 0.6372381405 0.0189228924 267.7111
9 -229.3921548020 0.130E-02 0.6339096541 0.0188655750 284.1831
11 -229.3914887419 0.110E-02 0.6283476602 0.0187931969 310.8101
14 -229.3914171449 0.895E-03 0.6273655029 0.0187905110 320.3891
15 -229.3912989697 0.841E-03 0.6262262384 0.0187817970 333.1165
17 -229.3907592851 0.821E-03 0.6229496685 0.0186898743 341.2124
18 -229.3907651801 0.774E-03 0.6229698934 0.0186890627 350.2742
19 -229.3908048234 0.750E-03 0.6231901708 0.0186944566 389.7731
20 -229.3908530701 0.712E-03 0.6235423069 0.0187012190 419.2812
27 -229.3910106090 0.590E-03 0.6250199898 0.0187140494 424.1091
28 -229.3911433580 0.591E-03 0.6261657194 0.0187261499 433.9501
29 -229.3913891228 0.621E-03 0.6275358665 0.0187749757 467.6371
30 -229.3914118295 0.601E-03 0.6278765023 0.0187738781 469.6501
32 -229.3913293142 0.571E-03 0.6270150594 0.0187706458 474.3700
33 -229.3915175577 0.585E-03 0.6283131604 0.0187970438 484.3961
35 -229.3916061630 0.579E-03 0.6284999809 0.0188190652 516.1071
40 -229.3916842825 0.522E-03 0.6288152044 0.0188428508 533.8971
41 -229.3916764791 0.509E-03 0.6291865465 0.0188314768 564.4921
42 -229.3916378780 0.498E-03 0.6290387116 0.0188210695 572.1383
43 -229.3916346294 0.487E-03 0.6289003807 0.0188241756 575.9169
47 -229.3917065765 0.440E-03 0.6298583267 0.0188214264 581.1621
48 -229.3916840298 0.432E-03 0.6298194831 0.0188147440 605.5791
50 -229.3917809031 0.456E-03 0.6304060366 0.0188317498 609.8302
53 -229.3916882755 0.437E-03 0.6295119035 0.0188240947 638.5521
56 -229.3916741145 0.420E-03 0.6293085256 0.0188263482 644.1519
67 -229.3917381577 0.369E-03 0.6300430130 0.0188280264 652.8031
69 -229.3917978110 0.353E-03 0.6305073250 0.0188344653 672.5231
71 -229.3918557902 0.349E-03 0.6309901611 0.0188415009 696.9454
74 -229.3918762118 0.338E-03 0.6311001662 0.0188475937 747.5571
80 -229.3919151682 0.312E-03 0.6314491841 0.0188528951 764.9337
91 -229.3917157196 0.271E-03 0.6302563172 0.0188154073 772.3231
93 -229.3917513041 0.268E-03 0.6304533866 0.0188214414 796.3602
94 -229.3917230407 0.266E-03 0.6302021157 0.0188183322 828.0111
104 -229.3917490488 0.246E-03 0.6304540602 0.0188210110 846.3001
112 -229.3916320479 0.238E-03 0.6294359571 0.0188103889 848.9121
115 -229.3916876867 0.240E-03 0.6297336247 0.0188205767 867.7601
118 -229.3916788328 0.238E-03 0.6296749613 0.0188192317 873.2211
121 -229.3918357072 0.241E-03 0.6306831845 0.0188437958 881.4981
123 -229.3918536093 0.237E-03 0.6308180926 0.0188461319 887.9638
124 -229.3918578055 0.235E-03 0.6307743208 0.0188485461 890.5351
125 -229.3918546778 0.233E-03 0.6307635631 0.0188478240 897.2731
129 -229.3919034151 0.229E-03 0.6310517572 0.0188560989 912.2043
132 -229.3919046238 0.225E-03 0.6309551324 0.0188582006 919.9551
133 -229.3918846892 0.224E-03 0.6308137153 0.0188553880 927.6407
138 -229.3919122482 0.221E-03 0.6310624060 0.0188575506 930.1741
139 -229.3919354353 0.221E-03 0.6311878122 0.0188617164 953.6361
143 -229.3918753951 0.215E-03 0.6307664527 0.0188521258 955.8311
145 -229.3918770952 0.212E-03 0.6307202207 0.0188536621 970.9931
146 -229.3918976195 0.211E-03 0.6308474141 0.0188574730 981.1001
147 -229.3919127223 0.211E-03 0.6309538337 0.0188596735 989.7541
154 -229.3918272399 0.209E-03 0.6304116382 0.0188454333 1003.0995
155 -229.3918227448 0.207E-03 0.6303614277 0.0188451145 1010.2880
157 -229.3917964057 0.208E-03 0.6301627567 0.0188417437 1015.8449
158 -229.3917831317 0.207E-03 0.6301189029 0.0188387920 1024.0327
160 -229.3917721016 0.205E-03 0.6300019019 0.0188382252 1026.4710
161 -229.3917675837 0.204E-03 0.6299309928 0.0188384003 1029.8787
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.801647 GB ] [ VIRT MEM : 10.570580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2707.861208 s ] [ CPU TIME: 190870.116373 s ] <<<<< ..
* Number of generators 1310480
.. >>>>> [ RES MEM : 4.801647 GB ] [ VIRT MEM : 10.570580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2707.864504 s ] [ CPU TIME: 190870.353480 s ] <<<<< ..
* Number of selectors 1310480
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8604802038214258
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28564781
# PT2 -0.10611126 0.00020243
# rPT2 -0.10414938 0.00019868
#
# E+PT2 -229.39175907 0.00020243
# E+rPT2 -229.38979719 0.00019868
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 7.052063461006366E-003
E = -229.285647806939
Variance = 0.629868024753091
PT norm = 0.137248656516171
PT2 = -0.106111263481255
rPT2 = -0.104149381408317
E+PT2 = -229.391759070421 +/- 2.024274176042742E-004
E+rPT2 = -229.389797188348 +/- 1.986847543973755E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.081863705165
Vee = 238.628209491304
Vecp = 0.000000000000000E+000
T = 229.059776628132
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1063 -229.41909126
-0.1110 -229.40826023
-0.1202 -229.40892967
-0.1385 -229.41005673
-0.1695 -229.41117960
-0.2126 -229.41079124
-0.2630 -229.40977708
=========== ===================
* Number of unique beta determinants 303397
* Number of unique alpha determinants 307314
.. >>>>> [ RES MEM : 4.725937 GB ] [ VIRT MEM : 10.675713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2767.961249 s ] [ CPU TIME: 195105.186973 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.384540330618620
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2856478078 0.007052 0.265E-03
2 -229.2869220583 0.007393 0.113E-04
3 -229.2869496109 0.007407 0.278E-05
4 -229.2869528000 0.007414 0.224E-06
5 -229.2869533370 0.007417 0.301E-07
6 -229.2869534204 0.007418 0.460E-08
7 -229.2869534353 0.007420 0.960E-09
8 -229.2869534377 0.007421 0.114E-09
9 -229.2869534381 0.007421 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.018898 GB ] [ VIRT MEM : 13.548595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3284.113486 s ] [ CPU TIME: 231021.553625 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.675262 GB ] [ VIRT MEM : 10.617432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3284.359966 s ] [ CPU TIME: 231028.481650 s ] <<<<< ..
* Energy of state 1 -229.2869534380984
* S^2 of state 1 0.7420906725828960E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.596962 GB ] [ VIRT MEM : 10.543407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3311.844213 s ] [ CPU TIME: 231390.967260 s ] <<<<< ..
* Number of generators 2620282
.. >>>>> [ RES MEM : 4.596962 GB ] [ VIRT MEM : 10.543407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3311.850540 s ] [ CPU TIME: 231391.421947 s ] <<<<< ..
* Number of selectors 2620282
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.2869534380984
.. >>>>> [ RES MEM : 4.899933 GB ] [ VIRT MEM : 10.846573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3313.465494 s ] [ CPU TIME: 231488.196910 s ] <<<<< ..
* Number of generators 2620282
.. >>>>> [ RES MEM : 4.899933 GB ] [ VIRT MEM : 10.846573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3313.471768 s ] [ CPU TIME: 231488.647869 s ] <<<<< ..
* Number of selectors 2620282
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2981307
* Number of fragmented tasks 15588
* Number of threads for PT2 72
* Memory (Gb) 18.30062223277986
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3922232370 0.347E-02 0.6251010476 0.0186748825 356.9859
4 -229.3916457490 0.268E-02 0.6209763378 0.0186065757 369.4444
5 -229.3919298448 0.198E-02 0.6238546268 0.0186253329 384.7709
6 -229.3918434290 0.156E-02 0.6214818715 0.0186616269 488.4965
8 -229.3915411944 0.118E-02 0.6209197535 0.0185656026 521.2960
9 -229.3911621707 0.108E-02 0.6188751383 0.0184877468 526.8359
11 -229.3914309367 0.879E-03 0.6206357054 0.0185247352 582.4662
12 -229.3915772273 0.801E-03 0.6212634627 0.0185566747 601.3872
13 -229.3918655169 0.793E-03 0.6231046970 0.0186103450 614.7590
14 -229.3919432095 0.737E-03 0.6235938946 0.0186213314 677.1981
15 -229.3919846199 0.686E-03 0.6234870436 0.0186428032 700.7909
17 -229.3914873619 0.672E-03 0.6202816637 0.0185624994 717.1134
18 -229.3913634900 0.646E-03 0.6197203856 0.0185368094 721.9051
19 -229.3913466210 0.603E-03 0.6196470114 0.0185295855 791.6720
22 -229.3915731809 0.567E-03 0.6228598443 0.0185228591 839.3506
24 -229.3914098655 0.531E-03 0.6213960562 0.0185055542 841.8691
27 -229.3915640495 0.543E-03 0.6221312514 0.0185313795 911.2450
29 -229.3913646454 0.524E-03 0.6203808413 0.0185116795 946.9936
30 -229.3913554530 0.506E-03 0.6204247607 0.0185058262 949.7041
31 -229.3911986800 0.517E-03 0.6193723494 0.0184815028 1008.0941
34 -229.3912607842 0.458E-03 0.6201511945 0.0184830746 1068.5211
35 -229.3913044129 0.446E-03 0.6202123773 0.0184949868 1097.2920
41 -229.3914669469 0.410E-03 0.6211277374 0.0185249886 1230.0431
49 -229.3915078935 0.367E-03 0.6218987174 0.0185205628 1240.0830
50 -229.3914988663 0.366E-03 0.6216410790 0.0185256962 1269.8101
51 -229.3914758397 0.359E-03 0.6214370271 0.0185239053 1283.2399
53 -229.3914616339 0.348E-03 0.6214211703 0.0185198844 1290.1820
54 -229.3914088682 0.345E-03 0.6208740129 0.0185167218 1295.5521
55 -229.3914930811 0.336E-03 0.6213736369 0.0185314624 1330.6221
58 -229.3915907811 0.340E-03 0.6216960801 0.0185543816 1415.6351
67 -229.3915584871 0.329E-03 0.6214430421 0.0185506631 1446.3259
71 -229.3914961289 0.307E-03 0.6209976756 0.0185414302 1480.3496
75 -229.3915611208 0.296E-03 0.6212696792 0.0185552457 1506.8839
77 -229.3915869832 0.294E-03 0.6214742400 0.0185590879 1564.3075
82 -229.3915399613 0.282E-03 0.6215122924 0.0185426832 1573.8339
84 -229.3915673398 0.274E-03 0.6214170559 0.0185537311 1595.0895
86 -229.3915806861 0.269E-03 0.6215205847 0.0185556653 1612.0470
91 -229.3917230595 0.276E-03 0.6228268946 0.0185693254 1651.7580
92 -229.3917252720 0.273E-03 0.6227858078 0.0185709583 1696.5407
94 -229.3917944942 0.274E-03 0.6232840072 0.0185811104 1725.9015
107 -229.3916618340 0.261E-03 0.6223326170 0.0185613171 1741.6995
111 -229.3917538242 0.254E-03 0.6228910682 0.0185772035 1749.8610
112 -229.3917781667 0.253E-03 0.6229666944 0.0185830671 1765.0465
113 -229.3917739568 0.251E-03 0.6229219827 0.0185827945 1771.6209
114 -229.3917432749 0.251E-03 0.6226778020 0.0185785959 1785.5960
119 -229.3917544751 0.244E-03 0.6227935592 0.0185787629 1803.5420
120 -229.3917571418 0.242E-03 0.6228445318 0.0185782175 1818.0516
122 -229.3917428739 0.238E-03 0.6229089524 0.0185721738 1849.5359
125 -229.3917814750 0.234E-03 0.6231551972 0.0185784378 1856.1460
126 -229.3917616893 0.233E-03 0.6229984541 0.0185762166 1891.5183
131 -229.3917038795 0.222E-03 0.6224836329 0.0185702920 1897.2796
132 -229.3917146907 0.221E-03 0.6225153931 0.0185729629 1903.6013
134 -229.3916825324 0.219E-03 0.6223744957 0.0185660064 1917.3962
135 -229.3916628313 0.218E-03 0.6223020636 0.0185616505 1937.6878
136 -229.3916680708 0.217E-03 0.6223316970 0.0185623034 1939.9293
137 -229.3916853198 0.216E-03 0.6223906993 0.0185664761 1945.7420
138 -229.3916658386 0.215E-03 0.6223278693 0.0185618837 1948.1260
139 -229.3916323208 0.216E-03 0.6220859690 0.0185569161 1963.5181
142 -229.3916188197 0.212E-03 0.6219791721 0.0185549538 1975.2504
144 -229.3916083906 0.210E-03 0.6218639468 0.0185542454 1977.6490
145 -229.3916143189 0.209E-03 0.6218981337 0.0185553038 2010.5253
146 -229.3916279014 0.208E-03 0.6220776025 0.0185556995 2020.6554
148 -229.3916138276 0.205E-03 0.6219632834 0.0185538000 2032.9780
150 -229.3915968410 0.203E-03 0.6219549732 0.0185490136 2042.4640
153 -229.3916081974 0.202E-03 0.6218614530 0.0185550490 2067.5820
155 -229.3915758615 0.202E-03 0.6216231333 0.0185504483 2092.3832
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.786350 GB ] [ VIRT MEM : 11.785252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5416.345501 s ] [ CPU TIME: 377668.612085 s ] <<<<< ..
* Number of generators 2620282
.. >>>>> [ RES MEM : 5.786350 GB ] [ VIRT MEM : 11.785252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5416.351573 s ] [ CPU TIME: 377669.048509 s ] <<<<< ..
* Number of selectors 2620282
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8623756975785893
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28695344
# PT2 -0.10462242 0.00020183
# rPT2 -0.10271698 0.00019816
#
# E+PT2 -229.39157586 0.00020183
# E+rPT2 -229.38967042 0.00019816
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 7.420906725828960E-003
E = -229.286953438098
Variance = 0.621623133338717
PT norm = 0.136200030427558
PT2 = -0.104622423442350
rPT2 = -0.102716977463564
E+PT2 = -229.391575861541 +/- 2.018328609080287E-004
E+rPT2 = -229.389670415562 +/- 1.981569604600153E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.081263866821
Vee = 238.624126632926
Vecp = 0.000000000000000E+000
T = 229.061954017007
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1041 -229.38057960
-0.1063 -229.40480362
-0.1110 -229.40555582
-0.1202 -229.40780546
-0.1385 -229.40947779
-0.1695 -229.41079797
-0.2126 -229.41057614
=========== ===================
* Number of unique beta determinants 551902
* Number of unique alpha determinants 568770
.. >>>>> [ RES MEM : 5.653244 GB ] [ VIRT MEM : 11.947021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5582.228065 s ] [ CPU TIME: 389217.782306 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.633484434336424
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2869534384 0.007421 0.283E-03
2 -229.2883497598 0.007816 0.123E-04
3 -229.2883801609 0.007875 0.313E-05
4 -229.2883837841 0.007905 0.294E-06
5 -229.2883844964 0.007935 0.495E-07
6 -229.2883846544 0.007957 0.110E-07
7 -229.2883846898 0.007969 0.235E-08
8 -229.2883846963 0.007972 0.427E-09
9 -229.2883846976 0.007972 0.104E-09
10 -229.2883846979 0.007972 0.204E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.051487 GB ] [ VIRT MEM : 18.282513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7181.665629 s ] [ CPU TIME: 500431.549577 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.973320 GB ] [ VIRT MEM : 12.264919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7182.200675 s ] [ CPU TIME: 500438.683480 s ] <<<<< ..
* Energy of state 1 -229.2883846978802
* S^2 of state 1 0.7972375496237274E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.518326 GB ] [ VIRT MEM : 11.428318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7237.470089 s ] [ CPU TIME: 501110.224357 s ] <<<<< ..
* Number of generators 5239761
.. >>>>> [ RES MEM : 5.518326 GB ] [ VIRT MEM : 11.428318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7237.482314 s ] [ CPU TIME: 501111.102362 s ] <<<<< ..
* Number of selectors 5239761
* Number of comb teeth 100
* pt2_n_tasks_max 524
* PT2 Energy denominator -229.2883846978802
.. >>>>> [ RES MEM : 6.436703 GB ] [ VIRT MEM : 12.350529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7241.106543 s ] [ CPU TIME: 501290.485009 s ] <<<<< ..
* Number of generators 5239761
.. >>>>> [ RES MEM : 6.436703 GB ] [ VIRT MEM : 12.350529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7241.118190 s ] [ CPU TIME: 501290.496568 s ] <<<<< ..
* Number of selectors 5239761
* Number of comb teeth 100
* pt2_n_tasks_max 524
* Number of tasks 5824473
* Number of fragmented tasks 15652
* Number of threads for PT2 72
* Memory (Gb) 18.57647627022117
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3908707552 0.842E-03 0.6135156228 0.0180498564 579.1831
4 -229.3913606750 0.747E-03 0.6146702664 0.0181760130 737.0769
5 -229.3901054061 0.135E-02 0.6069773351 0.0179566285 822.0847
6 -229.3898758871 0.113E-02 0.6055140757 0.0179203804 986.1950
7 -229.3900526848 0.946E-03 0.6064482307 0.0179689289 1008.6783
8 -229.3909484788 0.124E-02 0.6127475367 0.0181004846 1133.5349
9 -229.3911445365 0.106E-02 0.6130777063 0.0181639167 1220.4185
11 -229.3908419276 0.860E-03 0.6093978016 0.0181632817 1277.4477
12 -229.3906758847 0.784E-03 0.6080505158 0.0181418281 1340.8435
13 -229.3907725864 0.726E-03 0.6104157952 0.0181135474 1356.4640
14 -229.3909652593 0.700E-03 0.6114709388 0.0181512847 1483.0058
15 -229.3908807802 0.656E-03 0.6108529236 0.0181365657 1490.3597
17 -229.3908072046 0.602E-03 0.6093172884 0.0181569650 1523.9698
18 -229.3911403488 0.660E-03 0.6117534352 0.0182001579 1568.6320
19 -229.3918281975 0.896E-03 0.6160770353 0.0183125292 1635.2562
20 -229.3918706247 0.851E-03 0.6163710373 0.0183164194 1732.5408
21 -229.3919099047 0.810E-03 0.6166723824 0.0183163780 1799.0849
24 -229.3914194448 0.769E-03 0.6130153596 0.0182504140 1876.2847
25 -229.3913294194 0.728E-03 0.6125685479 0.0182308072 1887.9438
26 -229.3913971769 0.703E-03 0.6136694544 0.0182252962 1897.9293
27 -229.3916205985 0.713E-03 0.6149734339 0.0182629334 2010.9109
28 -229.3915787396 0.688E-03 0.6145547727 0.0182588108 2067.7928
29 -229.3916748853 0.670E-03 0.6153060490 0.0182687755 2089.7739
30 -229.3917911271 0.658E-03 0.6159994683 0.0182880860 2198.1607
32 -229.3918528703 0.664E-03 0.6165102838 0.0182969088 2261.2879
34 -229.3916841915 0.636E-03 0.6156588321 0.0182634629 2361.1528
36 -229.3916264501 0.602E-03 0.6152674684 0.0182552070 2383.9099
37 -229.3916750139 0.585E-03 0.6153479793 0.0182682319 2423.7212
39 -229.3917668181 0.560E-03 0.6158002271 0.0182854799 2472.0988
40 -229.3917520723 0.546E-03 0.6156687910 0.0182835191 2490.0916
41 -229.3917879805 0.537E-03 0.6155931386 0.0182977853 2542.4978
42 -229.3918791799 0.532E-03 0.6160948982 0.0183156397 2622.3569
43 -229.3918921744 0.520E-03 0.6160114295 0.0183220664 2645.7789
44 -229.3919451242 0.510E-03 0.6163002489 0.0183320514 2689.6316
45 -229.3920350534 0.502E-03 0.6167891461 0.0183509330 2691.5634
47 -229.3920630735 0.481E-03 0.6170337773 0.0183559751 2776.0478
48 -229.3921907585 0.488E-03 0.6177244015 0.0183802256 2827.3237
50 -229.3920260727 0.488E-03 0.6167290481 0.0183516655 2861.0748
51 -229.3920288330 0.479E-03 0.6166624600 0.0183532639 2897.8233
53 -229.3920547009 0.463E-03 0.6171383690 0.0183491169 2917.9172
54 -229.3920892449 0.455E-03 0.6173164462 0.0183557699 2922.3037
55 -229.3921381401 0.446E-03 0.6176943712 0.0183629157 2965.0394
56 -229.3921438441 0.438E-03 0.6176574585 0.0183653698 2966.4952
58 -229.3920016876 0.443E-03 0.6167033099 0.0183446357 3023.3698
60 -229.3919331409 0.431E-03 0.6163365554 0.0183314480 3041.3907
61 -229.3918567926 0.431E-03 0.6157789330 0.0183200501 3078.6891
63 -229.3918934547 0.411E-03 0.6160969864 0.0183241233 3132.5426
67 -229.3919462450 0.388E-03 0.6162720640 0.0183375862 3156.7705
69 -229.3919777245 0.383E-03 0.6164847835 0.0183420741 3293.7099
75 -229.3919880679 0.364E-03 0.6166804510 0.0183404193 3300.7701
76 -229.3920041662 0.359E-03 0.6167887556 0.0183426882 3319.7007
77 -229.3919896568 0.356E-03 0.6167437491 0.0183395846 3396.2727
80 -229.3919427133 0.343E-03 0.6165626361 0.0183297430 3444.3779
82 -229.3919118926 0.336E-03 0.6164595081 0.0183222689 3481.9950
84 -229.3917325220 0.325E-03 0.6150686619 0.0182994572 3527.9801
87 -229.3918451173 0.322E-03 0.6157671014 0.0183184364 3609.6398
90 -229.3917326504 0.321E-03 0.6151794701 0.0182960570 3631.3103
92 -229.3917818730 0.316E-03 0.6155519058 0.0183022645 3681.7416
94 -229.3918598188 0.310E-03 0.6162009009 0.0183108728 3722.2258
96 -229.3918455612 0.304E-03 0.6160217560 0.0183106868 3767.8644
104 -229.3917018999 0.280E-03 0.6148444496 0.0182931356 3790.4440
105 -229.3917143628 0.278E-03 0.6148374099 0.0182975111 3835.6944
110 -229.3916779388 0.269E-03 0.6144485122 0.0182950026 3844.8120
111 -229.3917042677 0.268E-03 0.6146171664 0.0182988157 3893.5827
112 -229.3916836779 0.266E-03 0.6144897996 0.0182956778 3900.2700
114 -229.3917129963 0.258E-03 0.6146548069 0.0183023012 3941.3363
115 -229.3917064034 0.256E-03 0.6146472505 0.0183006434 3943.6678
117 -229.3917069188 0.254E-03 0.6146697726 0.0183006035 3948.6063
118 -229.3916947557 0.252E-03 0.6146262734 0.0182976882 3962.9313
120 -229.3917263905 0.251E-03 0.6147678106 0.0183036941 4001.3528
122 -229.3916875155 0.249E-03 0.6145758403 0.0182961770 4025.9072
123 -229.3916777068 0.247E-03 0.6144984963 0.0182946925 4034.7977
124 -229.3916851572 0.242E-03 0.6145245006 0.0182960718 4050.3878
125 -229.3916609562 0.241E-03 0.6143619890 0.0182922537 4073.6428
126 -229.3916467786 0.240E-03 0.6142380765 0.0182907847 4096.9760
127 -229.3916752463 0.240E-03 0.6144656981 0.0182941450 4155.4538
131 -229.3916727243 0.236E-03 0.6145244874 0.0182912818 4170.6681
135 -229.3917117890 0.231E-03 0.6147963433 0.0182980455 4205.7042
136 -229.3916935062 0.230E-03 0.6147467403 0.0182934208 4220.6798
137 -229.3917031708 0.229E-03 0.6148739418 0.0182937274 4235.0800
138 -229.3917106993 0.227E-03 0.6148931633 0.0182955670 4282.8769
142 -229.3917572839 0.224E-03 0.6153122049 0.0182999391 4304.6853
143 -229.3917802903 0.224E-03 0.6154627227 0.0183037591 4314.3080
144 -229.3917842845 0.223E-03 0.6155568439 0.0183028736 4328.8785
145 -229.3917828049 0.221E-03 0.6155403176 0.0183027377 4356.0031
147 -229.3917449714 0.220E-03 0.6152975052 0.0182965815 4404.8798
148 -229.3917550392 0.219E-03 0.6153232203 0.0182991591 4412.3348
150 -229.3917552856 0.217E-03 0.6153843695 0.0182975667 4427.4664
151 -229.3917552460 0.214E-03 0.6153207049 0.0182993516 4433.2175
152 -229.3917482492 0.213E-03 0.6153115671 0.0182973954 4461.5132
153 -229.3917345268 0.212E-03 0.6152262300 0.0182949725 4469.0628
154 -229.3917565882 0.212E-03 0.6154335645 0.0182968908 4482.6364
155 -229.3917452048 0.211E-03 0.6154035094 0.0182940449 4508.9198
156 -229.3917525171 0.210E-03 0.6154564368 0.0182949682 4539.3356
157 -229.3917327672 0.209E-03 0.6153623437 0.0182909387 4561.9099
158 -229.3917091484 0.209E-03 0.6151795200 0.0182879059 4580.4411
159 -229.3917193043 0.208E-03 0.6152462369 0.0182893213 4592.6018
160 -229.3917366009 0.207E-03 0.6153198688 0.0182930809 4599.7358
162 -229.3917281445 0.206E-03 0.6153703224 0.0182889568 4609.6307
163 -229.3917327271 0.205E-03 0.6153929303 0.0182896389 4627.7000
165 -229.3917215465 0.202E-03 0.6153296884 0.0182876068 4662.8638
169 -229.3917154329 0.200E-03 0.6153035409 0.0182869726 4685.1932
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.988632 GB ] [ VIRT MEM : 13.680401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11946.417675 s ] [ CPU TIME: 826643.856084 s ] <<<<< ..
* Number of generators 5239761
.. >>>>> [ RES MEM : 7.988632 GB ] [ VIRT MEM : 13.680401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11946.429107 s ] [ CPU TIME: 826643.867431 s ] <<<<< ..
* Number of selectors 5239761
* Number of comb teeth 100
* pt2_n_tasks_max 524
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8640741470348783
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28838470
# PT2 -0.10333074 0.00020042
# rPT2 -0.10147506 0.00019682
#
# E+PT2 -229.39171543 0.00020042
# E+rPT2 -229.38985976 0.00019682
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 7.972375496237274E-003
E = -229.288384697880
Variance = 0.615303540871696
PT norm = 0.135229333262125
PT2 = -0.103330735065604
rPT2 = -0.101475063364853
E+PT2 = -229.391715432946 +/- 2.004197515365145E-004
E+rPT2 = -229.389859761245 +/- 1.968205004428137E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.082252471265
Vee = 238.620675711342
Vecp = 0.000000000000000E+000
T = 229.064962283253
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1027 -229.40533093
-0.1041 -229.39188858
-0.1063 -229.40270133
-0.1110 -229.40458271
-0.1202 -229.40717242
-0.1385 -229.40908303
-0.1695 -229.41051550
=========== ===================
* Number of unique beta determinants 946539
* Number of unique alpha determinants 982830
.. >>>>> [ RES MEM : 8.313869 GB ] [ VIRT MEM : 15.199238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12502.879327 s ] [ CPU TIME: 865368.109749 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 16.80980693921447
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2883846986 0.007972 0.284E-03
2 -229.2898648293 0.008534 0.110E-04
3 -229.2898919462 0.008536 0.309E-05
4 -229.2898949640 0.008529 0.109E-06
5 -229.2898953188 0.008511 0.163E-07
6 -229.2898953636 0.008499 0.437E-08
7 -229.2898953763 0.008489 0.846E-09
8 -229.2898953792 0.008485 0.127E-09
9 -229.2898953796 0.008485 0.202E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.826263 GB ] [ VIRT MEM : 28.055733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17461.852428 s ] [ CPU TIME: 1210219.747492 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.138760 GB ] [ VIRT MEM : 16.022514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17462.787796 s ] [ CPU TIME: 1210227.198005 s ] <<<<< ..
* Energy of state 1 -229.2898953796114
* S^2 of state 1 0.8484738861616301E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.068398 GB ] [ VIRT MEM : 13.435577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17575.116337 s ] [ CPU TIME: 1211571.671574 s ] <<<<< ..
* Number of generators 10479277
.. >>>>> [ RES MEM : 8.068398 GB ] [ VIRT MEM : 13.435577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17575.139389 s ] [ CPU TIME: 1211573.328567 s ] <<<<< ..
* Number of selectors 10479277
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.2898953796114
.. >>>>> [ RES MEM : 9.847073 GB ] [ VIRT MEM : 15.217152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17583.830240 s ] [ CPU TIME: 1212006.269236 s ] <<<<< ..
* Number of generators 10479277
.. >>>>> [ RES MEM : 9.847073 GB ] [ VIRT MEM : 15.217152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17583.852185 s ] [ CPU TIME: 1212006.291072 s ] <<<<< ..
* Number of selectors 10479277
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 11169872
* Number of fragmented tasks 15723
* Number of threads for PT2 72
* Memory (Gb) 19.11319482248276
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3915606323 0.300E-03 0.6052998960 0.0179780126 1107.0435
4 -229.3925979699 0.112E-02 0.6127611852 0.0181369821 1311.7209
5 -229.3923089744 0.858E-03 0.6108777023 0.0180994741 1494.2665
6 -229.3921589986 0.666E-03 0.6104034441 0.0180675044 1713.5955
7 -229.3924928880 0.684E-03 0.6142996935 0.0180754601 1947.3205
8 -229.3923012462 0.621E-03 0.6137662618 0.0180398139 2155.8270
9 -229.3924177400 0.543E-03 0.6142549556 0.0180608562 2270.6135
10 -229.3919652049 0.624E-03 0.6106032489 0.0180044417 2303.5976
11 -229.3917083660 0.645E-03 0.6091610980 0.0179525280 2395.7500
12 -229.3915180556 0.618E-03 0.6079590620 0.0179166778 2554.3745
13 -229.3911721334 0.669E-03 0.6059438643 0.0178568647 2590.7845
14 -229.3912924370 0.630E-03 0.6056766605 0.0179033681 2755.5304
15 -229.3910728810 0.627E-03 0.6049506817 0.0178541432 2860.4282
16 -229.3910627481 0.596E-03 0.6045608682 0.0178623410 2928.7745
17 -229.3913874072 0.649E-03 0.6060140776 0.0179288472 2936.2195
18 -229.3914251517 0.613E-03 0.6053862092 0.0179570711 3042.3302
19 -229.3914601921 0.588E-03 0.6060390357 0.0179501131 3244.7356
20 -229.3914056469 0.560E-03 0.6060308952 0.0179384325 3359.4686
21 -229.3912434781 0.557E-03 0.6042620423 0.0179302167 3399.3736
22 -229.3912590554 0.540E-03 0.6043396261 0.0179297194 3495.4778
23 -229.3913958097 0.534E-03 0.6050454248 0.0179562042 3555.3715
25 -229.3910264180 0.576E-03 0.6025134464 0.0178975095 3659.5694
27 -229.3909718409 0.543E-03 0.6028229982 0.0178692970 3758.1514
28 -229.3910991725 0.539E-03 0.6035106179 0.0178927958 3947.9555
29 -229.3911138525 0.520E-03 0.6032814985 0.0179024178 4117.3535
30 -229.3911211074 0.502E-03 0.6030169046 0.0179099805 4145.6288
31 -229.3911473454 0.489E-03 0.6031419297 0.0179146065 4158.8576
32 -229.3912317016 0.481E-03 0.6036307936 0.0179290849 4375.9914
34 -229.3914990108 0.497E-03 0.6056289228 0.0179642066 4494.9886
35 -229.3915385452 0.484E-03 0.6056790202 0.0179766245 4595.4975
37 -229.3915351391 0.464E-03 0.6057707761 0.0179706227 4713.2395
38 -229.3915055686 0.453E-03 0.6052697590 0.0179727273 4725.9034
39 -229.3914402436 0.446E-03 0.6049187792 0.0179610433 4730.1956
40 -229.3915039259 0.437E-03 0.6051526148 0.0179753993 4793.5239
41 -229.3915141262 0.426E-03 0.6052929311 0.0179752586 4940.6346
42 -229.3914862379 0.417E-03 0.6050120533 0.0179745622 5060.4377
43 -229.3915553671 0.413E-03 0.6053409541 0.0179886686 5121.4751
44 -229.3915961085 0.395E-03 0.6058159636 0.0179879503 5142.1465
45 -229.3915089420 0.396E-03 0.6052263021 0.0179748518 5230.2547
47 -229.3914943253 0.380E-03 0.6052234716 0.0179714728 5323.8901
48 -229.3914708170 0.373E-03 0.6050139079 0.0179684030 5408.5677
49 -229.3915181652 0.368E-03 0.6053521337 0.0179755702 5414.3092
50 -229.3916569587 0.377E-03 0.6064353664 0.0179953439 5450.7316
51 -229.3916133080 0.372E-03 0.6061159217 0.0179888989 5574.1330
52 -229.3915442722 0.371E-03 0.6056622870 0.0179781428 5636.4735
54 -229.3915251794 0.358E-03 0.6054011081 0.0179791764 5724.4851
56 -229.3915768340 0.345E-03 0.6056559544 0.0179906021 5730.9135
58 -229.3914608142 0.343E-03 0.6048596983 0.0179729868 5830.5172
60 -229.3913326091 0.343E-03 0.6040958559 0.0179508820 5888.3267
61 -229.3912686700 0.344E-03 0.6037526098 0.0179391776 5896.7495
62 -229.3912975519 0.332E-03 0.6036599671 0.0179515917 5965.7145
63 -229.3914218948 0.350E-03 0.6044124356 0.0179726751 6026.0414
65 -229.3914668674 0.353E-03 0.6046002849 0.0179830890 6047.0447
67 -229.3915580581 0.340E-03 0.6050754328 0.0180004155 6106.8766
68 -229.3915549770 0.335E-03 0.6051845436 0.0179961694 6187.3625
70 -229.3914618759 0.332E-03 0.6044915795 0.0179838465 6202.1064
71 -229.3914531277 0.327E-03 0.6046227378 0.0179783444 6239.5987
73 -229.3913584503 0.325E-03 0.6040116736 0.0179637932 6314.5741
74 -229.3913577569 0.320E-03 0.6040257477 0.0179630996 6404.0636
76 -229.3914073759 0.315E-03 0.6043769694 0.0179701592 6466.5463
77 -229.3914097023 0.316E-03 0.6041871151 0.0179753419 6493.8174
79 -229.3914131660 0.309E-03 0.6042624244 0.0179741541 6553.8157
80 -229.3914138293 0.305E-03 0.6041501028 0.0179772546 6615.3415
81 -229.3914129731 0.301E-03 0.6043645049 0.0179728453 6624.0644
82 -229.3914439642 0.299E-03 0.6046953524 0.0179741468 6691.4140
84 -229.3914771344 0.296E-03 0.6050245252 0.0179761769 6781.3593
86 -229.3914563755 0.290E-03 0.6048343189 0.0179736260 6795.0866
87 -229.3914746275 0.287E-03 0.6050050349 0.0179749888 6829.3596
88 -229.3914710768 0.284E-03 0.6051602245 0.0179708359 6842.9120
89 -229.3914990848 0.282E-03 0.6053682510 0.0179747599 6904.6815
90 -229.3915482277 0.283E-03 0.6056884435 0.0179822991 6926.4064
91 -229.3915331906 0.283E-03 0.6057662953 0.0179757224 6976.6113
93 -229.3915030397 0.278E-03 0.6055067115 0.0179727132 6982.4193
94 -229.3915279734 0.276E-03 0.6057095959 0.0179754857 6987.5631
95 -229.3914831523 0.277E-03 0.6053491493 0.0179697607 7019.1659
96 -229.3914660495 0.274E-03 0.6051895880 0.0179686459 7025.5051
97 -229.3915254412 0.278E-03 0.6054402786 0.0179815873 7089.9550
98 -229.3915236014 0.275E-03 0.6053726848 0.0179826373 7095.4321
100 -229.3916006215 0.268E-03 0.6059159028 0.0179939229 7127.1295
101 -229.3916130494 0.265E-03 0.6060703862 0.0179943505 7144.2471
103 -229.3915533160 0.264E-03 0.6057982566 0.0179824465 7182.0735
104 -229.3915594730 0.261E-03 0.6058248295 0.0179839239 7243.6537
105 -229.3915308202 0.260E-03 0.6056086594 0.0179797152 7249.0864
106 -229.3915557374 0.259E-03 0.6057710488 0.0179836393 7270.6075
107 -229.3915390279 0.257E-03 0.6056848718 0.0179797454 7275.6885
108 -229.3915074051 0.257E-03 0.6054198160 0.0179759740 7280.0138
109 -229.3915035969 0.254E-03 0.6053479279 0.0179763752 7337.5845
111 -229.3914598344 0.252E-03 0.6051499734 0.0179680844 7374.4667
112 -229.3914616150 0.250E-03 0.6051834453 0.0179678581 7386.6310
113 -229.3914713818 0.248E-03 0.6052715488 0.0179690016 7424.1495
114 -229.3914684668 0.246E-03 0.6052420948 0.0179686911 7499.4174
115 -229.3914816611 0.244E-03 0.6052883105 0.0179716677 7503.7466
117 -229.3915091349 0.240E-03 0.6055156899 0.0179749815 7529.8525
118 -229.3915063581 0.238E-03 0.6054551902 0.0179752311 7570.3025
120 -229.3915664022 0.239E-03 0.6059599590 0.0179820909 7593.4877
121 -229.3915329165 0.239E-03 0.6057061227 0.0179776514 7603.3115
122 -229.3916110606 0.242E-03 0.6063147075 0.0179880077 7610.2998
123 -229.3916320124 0.241E-03 0.6064729951 0.0179911917 7679.9965
124 -229.3916304384 0.239E-03 0.6065684241 0.0179884825 7740.5415
126 -229.3916814601 0.238E-03 0.6070187663 0.0179936201 7797.9727
128 -229.3916862663 0.234E-03 0.6069974557 0.0179957973 7846.9998
129 -229.3916327664 0.231E-03 0.6067133030 0.0179857515 7877.2664
131 -229.3916604102 0.230E-03 0.6069523835 0.0179884254 7938.6179
134 -229.3916802379 0.226E-03 0.6071955756 0.0179883392 7948.7615
135 -229.3916519310 0.226E-03 0.6069511745 0.0179850855 7977.2305
136 -229.3916467481 0.224E-03 0.6069483083 0.0179837040 8010.7129
137 -229.3916398818 0.222E-03 0.6068922173 0.0179827960 8035.3336
138 -229.3916603671 0.222E-03 0.6070429796 0.0179855725 8056.1086
139 -229.3917052030 0.225E-03 0.6072785222 0.0179939169 8102.5478
141 -229.3916861583 0.221E-03 0.6071289689 0.0179918674 8113.9480
142 -229.3916655655 0.221E-03 0.6070091726 0.0179882873 8161.0013
143 -229.3916645552 0.219E-03 0.6069910160 0.0179883772 8177.4901
144 -229.3916934662 0.220E-03 0.6072628515 0.0179909441 8184.2027
145 -229.3917102713 0.219E-03 0.6073450566 0.0179942657 8212.6733
146 -229.3916816969 0.219E-03 0.6071881163 0.0179888553 8237.2480
147 -229.3916739908 0.218E-03 0.6072100600 0.0179859282 8264.6923
148 -229.3916850741 0.217E-03 0.6072604721 0.0179881015 8300.1935
149 -229.3916790857 0.215E-03 0.6071939907 0.0179878093 8336.5575
151 -229.3916526000 0.210E-03 0.6068339464 0.0179876695 8375.6185
152 -229.3916640278 0.209E-03 0.6069206356 0.0179895293 8377.1005
153 -229.3916764123 0.208E-03 0.6070222564 0.0179908744 8454.9675
154 -229.3916559726 0.208E-03 0.6068424437 0.0179890594 8459.9855
155 -229.3916783761 0.207E-03 0.6069990554 0.0179926837 8509.1459
156 -229.3916830749 0.206E-03 0.6070516482 0.0179927226 8546.9120
157 -229.3916999341 0.206E-03 0.6071882695 0.0179946919 8614.2709
159 -229.3916643523 0.205E-03 0.6069225435 0.0179899198 8636.1076
160 -229.3917092887 0.207E-03 0.6072070311 0.0179976688 8671.9946
161 -229.3917022389 0.206E-03 0.6071660501 0.0179965297 8679.2196
162 -229.3916966079 0.205E-03 0.6071417026 0.0179951430 8688.4298
163 -229.3917049290 0.204E-03 0.6072225124 0.0179957930 8741.3426
164 -229.3916822567 0.204E-03 0.6070547286 0.0179925255 8772.0749
168 -229.3916811134 0.200E-03 0.6070757736 0.0179912536 8782.9199
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.870884 GB ] [ VIRT MEM : 18.014599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26405.460663 s ] [ CPU TIME: 1828149.568281 s ] <<<<< ..
* Number of generators 10479277
.. >>>>> [ RES MEM : 12.870884 GB ] [ VIRT MEM : 18.014599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26405.482593 s ] [ CPU TIME: 1828149.590103 s ] <<<<< ..
* Number of selectors 10479277
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8660716453008098
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28989538
# PT2 -0.10178573 0.00019965
# rPT2 -0.09998685 0.00019612
#
# E+PT2 -229.39168111 0.00019965
# E+rPT2 -229.38988222 0.00019612
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 8.484738861616301E-003
E = -229.289895379611
Variance = 0.607075773566684
PT norm = 0.134131478639317
PT2 = -0.101785733836685
rPT2 = -9.998684515268122E-002
E+PT2 = -229.391681113448 +/- 1.996519408890437E-004
E+rPT2 = -229.389882224764 +/- 1.961234344504022E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.082934366135
Vee = 238.616896336497
Vecp = 0.000000000000000E+000
T = 229.067912871238
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1015 -229.39139145
-0.1027 -229.39746325
-0.1041 -229.39301181
-0.1063 -229.39998301
-0.1110 -229.40298983
-0.1202 -229.40622113
-0.1385 -229.40853918
=========== ===================
* Number of unique beta determinants 1571234
* Number of unique alpha determinants 1596055
.. >>>>> [ RES MEM : 13.627167 GB ] [ VIRT MEM : 21.512440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28522.792497 s ] [ CPU TIME: 1975080.371708 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 32.52761876583099
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2898953801 0.008485 0.464E-03
2 -229.2922982581 0.009347 0.243E-04
3 -229.2923476767 0.009400 0.610E-05
4 -229.2923542150 0.009418 0.201E-06
5 -229.2923548899 0.009418 0.324E-07
6 -229.2923549690 0.009416 0.638E-08
7 -229.2923549884 0.009414 0.137E-08
8 -229.2923549927 0.009413 0.213E-09
9 -229.2923549934 0.009412 0.356E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 33.006882 GB ] [ VIRT MEM : 45.576908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47346.388352 s ] [ CPU TIME: 3280023.764541 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.475784 GB ] [ VIRT MEM : 21.355698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47348.360143 s ] [ CPU TIME: 3280031.767840 s ] <<<<< ..
* Energy of state 1 -229.2923549934386
* S^2 of state 1 0.9412467569768188E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.030796 GB ] [ VIRT MEM : 18.157463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47575.564445 s ] [ CPU TIME: 3282631.467139 s ] <<<<< ..
* Number of generators 20957761
.. >>>>> [ RES MEM : 13.030796 GB ] [ VIRT MEM : 18.157463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47575.610201 s ] [ CPU TIME: 3282634.753808 s ] <<<<< ..
* Number of selectors 20957761
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.2923549934386
.. >>>>> [ RES MEM : 16.628738 GB ] [ VIRT MEM : 21.754963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47594.126386 s ] [ CPU TIME: 3283518.375631 s ] <<<<< ..
* Number of generators 20957761
.. >>>>> [ RES MEM : 16.628738 GB ] [ VIRT MEM : 21.754963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47594.169982 s ] [ CPU TIME: 3283518.419061 s ] <<<<< ..
* Number of selectors 20957761
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 21653219
* Number of fragmented tasks 15849
* Number of threads for PT2 72
* Memory (Gb) 20.17823214258999
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3899212778 0.337E-02 0.5856368456 0.0171580898 1850.2722
4 -229.3914887350 0.292E-02 0.5944243443 0.0174514906 2321.2046
5 -229.3915121245 0.218E-02 0.5947643986 0.0174775191 2736.1690
6 -229.3909555154 0.184E-02 0.5901492219 0.0173946526 2964.3920
7 -229.3914075409 0.163E-02 0.5930370403 0.0174619493 3326.5690
8 -229.3915270890 0.141E-02 0.5936400641 0.0174783874 3636.5309
9 -229.3915771838 0.121E-02 0.5928218473 0.0175143548 3973.7692
10 -229.3912792949 0.110E-02 0.5906963486 0.0174708500 3990.4974
11 -229.3910714551 0.102E-02 0.5888114221 0.0174516879 4297.5107
12 -229.3907680726 0.962E-03 0.5864044032 0.0174175988 4529.1986
13 -229.3907679932 0.877E-03 0.5859462469 0.0174334704 4584.6252
14 -229.3907981445 0.811E-03 0.5861808788 0.0174411785 4927.4433
15 -229.3907832547 0.754E-03 0.5863481366 0.0174295339 5089.8836
16 -229.3911224983 0.787E-03 0.5877255987 0.0175036361 5104.9901
17 -229.3912572464 0.751E-03 0.5884761551 0.0175292790 5282.0823
18 -229.3913452802 0.720E-03 0.5894173361 0.0175339750 5528.9275
19 -229.3911957964 0.697E-03 0.5883731087 0.0175093152 5645.1603
20 -229.3912809320 0.667E-03 0.5887793461 0.0175239460 5934.2760
21 -229.3914008254 0.629E-03 0.5902057465 0.0175265438 6082.2244
22 -229.3912285447 0.624E-03 0.5896135291 0.0174859249 6145.5441
23 -229.3910906031 0.612E-03 0.5886434608 0.0174670206 6300.2845
25 -229.3914884209 0.628E-03 0.5910129348 0.0175341124 6389.1446
26 -229.3915644981 0.608E-03 0.5916667298 0.0175437332 6532.6353
27 -229.3916533682 0.591E-03 0.5924671851 0.0175512677 6758.6177
28 -229.3918663201 0.609E-03 0.5938634985 0.0175841646 6980.2401
29 -229.3917776460 0.594E-03 0.5929636560 0.0175774465 7163.6256
30 -229.3917779776 0.563E-03 0.5930797514 0.0175736944 7437.0804
32 -229.3917593407 0.579E-03 0.5926763735 0.0175797755 7712.8004
33 -229.3918888496 0.570E-03 0.5934989502 0.0176011180 7761.5004
34 -229.3919541348 0.557E-03 0.5942588925 0.0176041542 8119.0112
36 -229.3918581180 0.527E-03 0.5933440828 0.0175953706 8150.3891
37 -229.3917390075 0.526E-03 0.5924923532 0.0175782413 8390.2267
38 -229.3916300328 0.523E-03 0.5916124081 0.0175643639 8427.7934
39 -229.3915343296 0.519E-03 0.5909361927 0.0175490210 8467.0217
40 -229.3915777292 0.506E-03 0.5914010775 0.0175486421 8617.4963
41 -229.3913636136 0.539E-03 0.5898849324 0.0175170835 8711.7414
42 -229.3913588692 0.526E-03 0.5900007469 0.0175149432 8975.1140
43 -229.3913974707 0.515E-03 0.5901450840 0.0175235151 9203.7996
45 -229.3914327384 0.495E-03 0.5906837201 0.0175197302 9328.7783
46 -229.3915757752 0.505E-03 0.5916979472 0.0175411281 9420.3573
47 -229.3916017021 0.494E-03 0.5918880266 0.0175450397 9523.1874
48 -229.3917074501 0.495E-03 0.5924459580 0.0175647968 9525.6034
49 -229.3917159178 0.478E-03 0.5924379041 0.0175688358 9762.9764
50 -229.3917218302 0.469E-03 0.5926058803 0.0175668709 9781.6604
51 -229.3917663912 0.461E-03 0.5929236192 0.0175726124 9904.7192
53 -229.3918520958 0.454E-03 0.5935426976 0.0175843870 10059.5224
55 -229.3918540555 0.438E-03 0.5935909168 0.0175836717 10233.9663
56 -229.3919546869 0.442E-03 0.5942600952 0.0175988377 10332.2932
60 -229.3918972950 0.450E-03 0.5938188111 0.0175901366 10468.1153
61 -229.3918963904 0.442E-03 0.5938386618 0.0175888916 10506.8143
62 -229.3919225823 0.436E-03 0.5940455431 0.0175924214 10522.3339
63 -229.3919550029 0.430E-03 0.5942906635 0.0175959448 10551.5654
64 -229.3919564242 0.423E-03 0.5942464049 0.0175972042 10681.3843
67 -229.3919608067 0.407E-03 0.5943776264 0.0175975748 10753.3075
68 -229.3919362042 0.402E-03 0.5942708582 0.0175920839 10832.0164
69 -229.3919175133 0.397E-03 0.5942243508 0.0175873638 10876.5023
70 -229.3919709195 0.394E-03 0.5946185581 0.0175945764 10973.7223
71 -229.3918949050 0.396E-03 0.5942223130 0.0175806961 10990.8843
72 -229.3918615355 0.392E-03 0.5941307090 0.0175719539 11081.4614
73 -229.3918353786 0.388E-03 0.5938574629 0.0175698973 11108.3254
74 -229.3918746500 0.384E-03 0.5939615156 0.0175791368 11182.5703
75 -229.3918896741 0.377E-03 0.5940844274 0.0175807265 11386.4384
76 -229.3919450361 0.376E-03 0.5945556113 0.0175864042 11418.5133
77 -229.3919910964 0.374E-03 0.5947422304 0.0175965617 11429.0653
78 -229.3919401199 0.373E-03 0.5944580895 0.0175878058 11451.7795
79 -229.3918861703 0.372E-03 0.5941843999 0.0175772034 11474.6184
80 -229.3919048278 0.368E-03 0.5943524491 0.0175789156 11692.2048
81 -229.3919506127 0.366E-03 0.5946847155 0.0175848075 11698.5984
83 -229.3918971916 0.360E-03 0.5944046400 0.0175745638 11800.6414
84 -229.3919441082 0.359E-03 0.5946597657 0.0175835191 11811.5234
85 -229.3919259780 0.355E-03 0.5945392497 0.0175804006 11848.2376
86 -229.3919679599 0.354E-03 0.5948005197 0.0175873597 11933.1353
87 -229.3920417908 0.357E-03 0.5953244346 0.0175982603 12012.5284
88 -229.3920469192 0.353E-03 0.5953427655 0.0175992612 12134.1752
89 -229.3920526454 0.349E-03 0.5954252897 0.0175993986 12236.2346
92 -229.3920952959 0.349E-03 0.5957341843 0.0176050838 12377.6803
93 -229.3921319023 0.347E-03 0.5959729251 0.0176105539 12385.8087
95 -229.3921200611 0.340E-03 0.5958060274 0.0176104585 12400.4974
96 -229.3921173531 0.336E-03 0.5958562513 0.0176085329 12487.6393
97 -229.3920879306 0.334E-03 0.5956986428 0.0176033488 12548.3803
98 -229.3921065972 0.331E-03 0.5958186635 0.0176059183 12568.8718
100 -229.3920854784 0.314E-03 0.5954874363 0.0176076897 12623.5833
101 -229.3920700921 0.311E-03 0.5954774688 0.0176029878 12652.5473
103 -229.3920258666 0.307E-03 0.5952214577 0.0175953342 12741.6804
104 -229.3920268964 0.304E-03 0.5952070466 0.0175955264 12823.6805
105 -229.3920299259 0.302E-03 0.5952561334 0.0175950083 12905.1294
107 -229.3920829252 0.302E-03 0.5955800098 0.0176041248 12927.8566
109 -229.3920299184 0.291E-03 0.5950947442 0.0175988475 12951.5644
110 -229.3920139360 0.289E-03 0.5949558747 0.0175972573 13028.1480
111 -229.3920098137 0.286E-03 0.5949426507 0.0175963963 13081.4338
112 -229.3920094683 0.284E-03 0.5949257004 0.0175965107 13114.5013
113 -229.3919750749 0.283E-03 0.5947006510 0.0175906989 13191.5183
114 -229.3920040733 0.282E-03 0.5948517141 0.0175959356 13251.8083
115 -229.3919909568 0.280E-03 0.5948468764 0.0175917462 13321.3733
118 -229.3920216462 0.280E-03 0.5950247213 0.0175980997 13365.0323
120 -229.3920629077 0.277E-03 0.5952563455 0.0176056306 13471.2398
122 -229.3920344684 0.271E-03 0.5950382423 0.0176019743 13532.7493
123 -229.3920711336 0.271E-03 0.5952725766 0.0176081299 13583.9094
124 -229.3920682171 0.269E-03 0.5952860670 0.0176071025 13682.0293
125 -229.3920812928 0.267E-03 0.5954105172 0.0176080592 13717.7953
126 -229.3920696072 0.265E-03 0.5954111757 0.0176044606 13818.9573
127 -229.3920580173 0.264E-03 0.5953119369 0.0176029222 13842.8795
128 -229.3920977219 0.264E-03 0.5955750245 0.0176090762 13898.1914
129 -229.3921049924 0.266E-03 0.5956087823 0.0176105362 13930.5174
131 -229.3921655531 0.265E-03 0.5960128070 0.0176201870 14000.5864
132 -229.3921812370 0.264E-03 0.5961427567 0.0176220682 14002.3447
133 -229.3921698178 0.262E-03 0.5960357047 0.0176207614 14022.8493
134 -229.3921701680 0.260E-03 0.5960339873 0.0176207806 14078.4853
135 -229.3921967785 0.259E-03 0.5962600439 0.0176242266 14111.2754
136 -229.3922140969 0.258E-03 0.5963840082 0.0176264891 14157.6975
137 -229.3922074034 0.256E-03 0.5962827720 0.0176266770 14218.2145
138 -229.3921790115 0.256E-03 0.5961100009 0.0176216517 14277.8173
139 -229.3921722019 0.254E-03 0.5961350769 0.0176184248 14294.4494
140 -229.3921742596 0.252E-03 0.5961356958 0.0176191152 14328.1072
141 -229.3921882601 0.250E-03 0.5961725655 0.0176226211 14387.9913
142 -229.3921999567 0.249E-03 0.5962746588 0.0176237422 14418.6593
143 -229.3922183894 0.248E-03 0.5963607055 0.0176280274 14481.1983
144 -229.3922116922 0.246E-03 0.5963092374 0.0176269031 14525.2744
145 -229.3922600863 0.249E-03 0.5965898131 0.0176354942 14547.4865
146 -229.3922435211 0.248E-03 0.5964884326 0.0176326040 14587.7533
147 -229.3922236667 0.247E-03 0.5963876099 0.0176289156 14662.0863
148 -229.3922284073 0.246E-03 0.5964166119 0.0176295353 14702.7055
149 -229.3922252339 0.244E-03 0.5963894173 0.0176289007 14751.2787
150 -229.3922395506 0.243E-03 0.5965628611 0.0176295309 14771.5823
151 -229.3922617988 0.243E-03 0.5967063626 0.0176328561 14823.1375
152 -229.3922289445 0.243E-03 0.5964753437 0.0176281725 14882.1623
153 -229.3922045520 0.243E-03 0.5963119117 0.0176243641 14947.6433
154 -229.3922101971 0.241E-03 0.5964032989 0.0176243460 15013.3106
155 -229.3922257905 0.240E-03 0.5964606376 0.0176280023 15132.5173
156 -229.3922107813 0.239E-03 0.5963401924 0.0176259524 15135.1704
157 -229.3922074645 0.238E-03 0.5963515753 0.0176246856 15178.6964
158 -229.3922117341 0.236E-03 0.5963695108 0.0176256210 15216.5035
159 -229.3922071124 0.235E-03 0.5963616267 0.0176244076 15251.4449
160 -229.3922032709 0.233E-03 0.5963059591 0.0176243245 15320.6443
161 -229.3921394454 0.227E-03 0.5958655139 0.0176147880 15330.1544
162 -229.3921363273 0.226E-03 0.5958216308 0.0176149267 15384.6322
163 -229.3921331677 0.225E-03 0.5958077631 0.0176143110 15432.6103
165 -229.3921339165 0.222E-03 0.5958215237 0.0176144542 15493.7565
167 -229.3921150608 0.220E-03 0.5957514908 0.0176103168 15550.7503
168 -229.3921068384 0.219E-03 0.5956725893 0.0176102915 15576.7483
169 -229.3921162765 0.218E-03 0.5957206571 0.0176122534 15645.9763
170 -229.3921204330 0.217E-03 0.5957612714 0.0176124339 15711.0993
171 -229.3921610217 0.217E-03 0.5961333820 0.0176165255 15789.4843
172 -229.3921756497 0.216E-03 0.5962005422 0.0176195116 15859.3843
173 -229.3921603369 0.215E-03 0.5960838062 0.0176175249 15956.6024
175 -229.3921793774 0.214E-03 0.5962475963 0.0176199695 15983.4957
176 -229.3921705123 0.213E-03 0.5962145801 0.0176181024 16017.9304
177 -229.3921851685 0.212E-03 0.5963069855 0.0176204419 16078.1813
179 -229.3921931126 0.212E-03 0.5963739485 0.0176215631 16096.7903
180 -229.3921966677 0.211E-03 0.5964454256 0.0176211240 16123.4234
181 -229.3922131124 0.210E-03 0.5965662857 0.0176233370 16198.5593
182 -229.3922132920 0.209E-03 0.5965603365 0.0176235196 16241.2113
183 -229.3922292098 0.209E-03 0.5966770302 0.0176256461 16247.8634
184 -229.3922135253 0.208E-03 0.5965514610 0.0176236259 16260.8543
185 -229.3922341699 0.208E-03 0.5966756553 0.0176269832 16267.6413
186 -229.3922608551 0.209E-03 0.5967923867 0.0176325738 16325.4163
187 -229.3922598045 0.207E-03 0.5968003635 0.0176319386 16349.9328
188 -229.3922610326 0.206E-03 0.5968431212 0.0176312961 16355.1692
189 -229.3922709678 0.207E-03 0.5968942395 0.0176334038 16498.4790
192 -229.3922714381 0.204E-03 0.5969282495 0.0176331708 16544.5564
193 -229.3922626463 0.203E-03 0.5968649226 0.0176317369 16588.8389
194 -229.3922568570 0.202E-03 0.5968488721 0.0176305309 16673.2913
195 -229.3922606892 0.201E-03 0.5968871555 0.0176307436 16678.3224
196 -229.3922716649 0.200E-03 0.5969338165 0.0176330381 16697.0358
197 -229.3922567496 0.200E-03 0.5968456671 0.0176303234 16749.3978
198 -229.3922695749 0.201E-03 0.5969055117 0.0176329048 16793.3486
199 -229.3922831289 0.200E-03 0.5970093255 0.0176348159 16794.9115
201 -229.3922733519 0.198E-03 0.5969362325 0.0176336070 16854.2383
202 -229.3922828566 0.198E-03 0.5970136828 0.0176349214 16913.0422
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.781784 GB ] [ VIRT MEM : 25.015064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64589.829479 s ] [ CPU TIME: 4494255.481965 s ] <<<<< ..
* Number of generators 20957761
.. >>>>> [ RES MEM : 19.781784 GB ] [ VIRT MEM : 25.015064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64589.876144 s ] [ CPU TIME: 4494255.528460 s ] <<<<< ..
* Number of selectors 20957761
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8686143902207297
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29235499
# PT2 -0.09990451 0.00019649
# rPT2 -0.09817341 0.00019308
#
# E+PT2 -229.39225950 0.00019649
# E+rPT2 -229.39052840 0.00019308
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 9.412467569768188E-003
E = -229.292354993439
Variance = 0.596795362440764
PT norm = 0.132789609232933
PT2 = -9.990450674417053E-002
rPT2 = -9.817340717022678E-002
E+PT2 = -229.392259500183 +/- 1.964892907478544E-004
E+rPT2 = -229.390528400609 +/- 1.930846142364220E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.083398740205
Vee = 238.610395102488
Vecp = 0.000000000000000E+000
T = 229.072418865489
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1000 -229.42551018
-0.1015 -229.41086945
-0.1027 -229.40773411
-0.1041 -229.40195355
-0.1063 -229.40358583
-0.1110 -229.40426224
-0.1202 -229.40641782
=========== ===================
* Number of unique beta determinants 2385609
* Number of unique alpha determinants 2398174
.. >>>>> [ RES MEM : 24.104897 GB ] [ VIRT MEM : 33.223953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72958.954529 s ] [ CPU TIME: 5066152.595647 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 62.70970278605819
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2923549939 0.009412 0.862E-03
2 -229.2968242222 0.010886 0.693E-04
3 -229.2969294045 0.010947 0.133E-04
4 -229.2969462602 0.010967 0.466E-06
5 -229.2969478919 0.010951 0.119E-06
6 -229.2969481606 0.010929 0.249E-07
7 -229.2969482437 0.010909 0.607E-08
8 -229.2969482629 0.010902 0.113E-08
9 -229.2969482665 0.010901 0.197E-09
10 -229.2969482672 0.010902 0.344E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.724800 GB ] [ VIRT MEM : 81.335941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155733.100705 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.787289 GB ] [ VIRT MEM : 32.895981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155737.258920 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.2969482671630
* S^2 of state 1 0.1090207335026251E-01
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.566814 GB ] [ VIRT MEM : 27.784454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156192.063805 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41919301
.. >>>>> [ RES MEM : 22.566814 GB ] [ VIRT MEM : 27.784454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156192.157522 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41919301
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.2969482671630
.. >>>>> [ RES MEM : 29.911716 GB ] [ VIRT MEM : 35.132931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156225.138431 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41919301
.. >>>>> [ RES MEM : 29.911716 GB ] [ VIRT MEM : 35.132931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156225.229405 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41919301
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42622587
* Number of fragmented tasks 16073
* Number of threads for PT2 72
* Memory (Gb) 22.30843060564250
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3934069518 0.300E-02 0.5787888048 0.0169792467 3276.2632
4 -229.3938496369 0.215E-02 0.5825595728 0.0170360886 4010.9995
5 -229.3933168135 0.175E-02 0.5811899205 0.0168778328 4803.7954
6 -229.3933866990 0.133E-02 0.5821203706 0.0168797586 5386.5350
7 -229.3938409004 0.121E-02 0.5837012100 0.0169835199 6014.2668
8 -229.3936725260 0.106E-02 0.5837197971 0.0169181216 6660.1046
9 -229.3936781197 0.954E-03 0.5844602385 0.0169016345 7287.4313
10 -229.3935720689 0.842E-03 0.5839632623 0.0168834969 7402.0643
11 -229.3932843651 0.782E-03 0.5816687414 0.0168492156 7644.4033
12 -229.3931650005 0.724E-03 0.5802351619 0.0168475768 8055.7445
13 -229.3933175029 0.683E-03 0.5805154799 0.0168905221 8276.8688
14 -229.3930615981 0.683E-03 0.5782107812 0.0168652212 8883.0656
15 -229.3932146300 0.654E-03 0.5793649676 0.0168830203 9200.9777
16 -229.3930792757 0.630E-03 0.5789525856 0.0168480017 9343.0064
17 -229.3930911391 0.591E-03 0.5778347307 0.0168827342 9364.3028
18 -229.3928962228 0.591E-03 0.5766289154 0.0168506396 9794.9835
19 -229.3929397751 0.569E-03 0.5773761394 0.0168474298 10255.9535
20 -229.3929397203 0.539E-03 0.5771620282 0.0168497072 10787.5220
21 -229.3927438683 0.550E-03 0.5757760883 0.0168215142 10922.0118
22 -229.3929020576 0.544E-03 0.5765455064 0.0168558101 11168.6086
23 -229.3929281036 0.520E-03 0.5768386817 0.0168584195 11290.5898
24 -229.3927767523 0.521E-03 0.5753303461 0.0168452638 11551.6287
25 -229.3928217577 0.504E-03 0.5759948989 0.0168463538 11721.2842
26 -229.3926972071 0.500E-03 0.5752776468 0.0168235479 11845.5258
27 -229.3927686064 0.487E-03 0.5749812603 0.0168543968 12387.4950
28 -229.3929032524 0.488E-03 0.5758139460 0.0168742234 12720.6911
29 -229.3928795770 0.471E-03 0.5755132999 0.0168747930 13135.2583
30 -229.3928701224 0.455E-03 0.5752952398 0.0168749048 13516.5665
31 -229.3927674958 0.444E-03 0.5746567405 0.0168581671 13673.4817
32 -229.3926031784 0.461E-03 0.5735820785 0.0168318991 14180.7784
33 -229.3925858555 0.447E-03 0.5735981051 0.0168252015 14224.7736
34 -229.3924246007 0.437E-03 0.5726008234 0.0168019525 14664.3029
35 -229.3924021302 0.425E-03 0.5725418863 0.0167965205 14922.1796
36 -229.3923610075 0.415E-03 0.5724076761 0.0167880911 15031.8660
37 -229.3924202608 0.395E-03 0.5727457543 0.0167979177 15227.9236
38 -229.3924467377 0.386E-03 0.5727618754 0.0168063810 15368.1654
39 -229.3924927221 0.379E-03 0.5728585153 0.0168203664 15441.1440
40 -229.3924071156 0.379E-03 0.5722022679 0.0168092156 15711.8927
41 -229.3924177373 0.370E-03 0.5723448161 0.0168090159 15950.5884
42 -229.3924464536 0.371E-03 0.5732094694 0.0167970657 16285.7294
43 -229.3925074583 0.367E-03 0.5737437084 0.0168053909 16675.0603
44 -229.3924797351 0.360E-03 0.5733675405 0.0168055163 17006.7812
46 -229.3922675718 0.368E-03 0.5722299593 0.0167660297 17122.4165
47 -229.3923546782 0.376E-03 0.5728835032 0.0167778913 17370.5079
48 -229.3923046642 0.372E-03 0.5724521777 0.0167711332 17613.2399
49 -229.3923988627 0.376E-03 0.5731461026 0.0167830329 17624.1837
50 -229.3923903399 0.361E-03 0.5729381777 0.0167850666 17855.2097
51 -229.3923801932 0.354E-03 0.5728421929 0.0167847302 18098.0427
52 -229.3923705209 0.347E-03 0.5730075074 0.0167780878 18219.6639
53 -229.3922983287 0.348E-03 0.5724870009 0.0167684552 18555.0495
55 -229.3924237575 0.329E-03 0.5734366559 0.0167842046 18699.7989
56 -229.3923358359 0.335E-03 0.5728686761 0.0167702467 18984.3259
59 -229.3921389402 0.345E-03 0.5712417917 0.0167463038 19131.7155
60 -229.3921244176 0.340E-03 0.5710340708 0.0167458826 19248.4257
62 -229.3921073874 0.332E-03 0.5711612571 0.0167369162 19364.2806
63 -229.3921766344 0.334E-03 0.5716879075 0.0167450674 19593.0688
64 -229.3922259882 0.332E-03 0.5720879653 0.0167515096 19745.5946
65 -229.3922158856 0.327E-03 0.5721000110 0.0167478048 19783.6709
67 -229.3921308656 0.323E-03 0.5715712099 0.0167334191 19883.4733
68 -229.3921438711 0.318E-03 0.5717495360 0.0167327203 19960.6642
69 -229.3920782062 0.318E-03 0.5712426647 0.0167245731 20182.7873
70 -229.3920752029 0.314E-03 0.5711198590 0.0167261555 20322.6903
71 -229.3921842073 0.328E-03 0.5719612029 0.0167411221 20451.9663
72 -229.3921250198 0.329E-03 0.5715455509 0.0167329236 20540.0095
73 -229.3920955867 0.325E-03 0.5712786259 0.0167298610 20657.9132
74 -229.3922057905 0.340E-03 0.5720497248 0.0167457612 20772.0233
75 -229.3922539303 0.338E-03 0.5724333911 0.0167521244 20956.5256
77 -229.3922260386 0.334E-03 0.5721704096 0.0167487468 21145.1675
78 -229.3922472401 0.331E-03 0.5721834751 0.0167549412 21264.0734
79 -229.3922949416 0.330E-03 0.5724715585 0.0167631800 21387.3173
80 -229.3922946397 0.326E-03 0.5724910567 0.0167623781 21487.8014
81 -229.3922930213 0.322E-03 0.5724824551 0.0167617343 21658.5065
82 -229.3922954157 0.318E-03 0.5724044359 0.0167645554 21718.5020
83 -229.3922689521 0.316E-03 0.5721473354 0.0167621753 21904.2173
84 -229.3923298778 0.318E-03 0.5724902430 0.0167731355 21922.9282
85 -229.3923086997 0.315E-03 0.5723156325 0.0167705833 22024.4075
86 -229.3922878430 0.312E-03 0.5721516676 0.0167676278 22179.5574
87 -229.3922911189 0.309E-03 0.5721326432 0.0167690729 22368.1758
88 -229.3923116867 0.306E-03 0.5722993874 0.0167713154 22493.6923
89 -229.3923931674 0.313E-03 0.5728010405 0.0167850198 22536.3025
90 -229.3923709133 0.310E-03 0.5726607803 0.0167813053 22637.3015
91 -229.3923159902 0.312E-03 0.5721960294 0.0167756625 22821.8126
92 -229.3923286448 0.309E-03 0.5723184481 0.0167767429 22982.0405
93 -229.3923299301 0.295E-03 0.5723467128 0.0167766278 23007.1713
94 -229.3923039835 0.293E-03 0.5722305319 0.0167714151 23047.0455
95 -229.3923026650 0.290E-03 0.5720826184 0.0167743756 23083.8844
96 -229.3923072630 0.287E-03 0.5721274624 0.0167748537 23214.2024
97 -229.3922924931 0.284E-03 0.5721711706 0.0167691405 23364.3415
98 -229.3922605223 0.283E-03 0.5720317847 0.0167623040 23410.3083
100 -229.3922531450 0.278E-03 0.5720348231 0.0167597296 23510.8761
101 -229.3922674990 0.276E-03 0.5721183327 0.0167625214 23555.5348
103 -229.3922958430 0.267E-03 0.5724610134 0.0167628862 23804.9446
104 -229.3922616871 0.267E-03 0.5722215254 0.0167579817 23879.6398
105 -229.3922904880 0.266E-03 0.5724144530 0.0167620566 24003.8383
107 -229.3923054035 0.264E-03 0.5725731377 0.0167629234 24063.9374
109 -229.3923592478 0.262E-03 0.5727927456 0.0167748408 24180.2286
110 -229.3923642536 0.259E-03 0.5727877492 0.0167767043 24238.1835
111 -229.3923505002 0.257E-03 0.5727508561 0.0167736994 24329.5596
112 -229.3923890547 0.254E-03 0.5729539377 0.0167802322 24364.8376
113 -229.3924143908 0.253E-03 0.5730575015 0.0167855537 24493.1343
114 -229.3924504924 0.253E-03 0.5733045541 0.0167912141 24662.8406
115 -229.3924054156 0.255E-03 0.5729927662 0.0167847418 24727.8729
117 -229.3923777068 0.252E-03 0.5728593840 0.0167787550 24735.9577
118 -229.3923630087 0.250E-03 0.5727167822 0.0167776477 24856.3536
119 -229.3923435128 0.249E-03 0.5725739529 0.0167747443 24925.3264
120 -229.3923305776 0.247E-03 0.5724998677 0.0167723016 25028.6590
121 -229.3923581580 0.246E-03 0.5727085334 0.0167761681 25059.7173
122 -229.3923553037 0.244E-03 0.5726256723 0.0167772995 25200.2649
123 -229.3923674293 0.243E-03 0.5727735244 0.0167779538 25295.3728
124 -229.3923893287 0.242E-03 0.5728780944 0.0167822508 25470.6345
125 -229.3924110371 0.241E-03 0.5730389385 0.0167851009 25635.0987
126 -229.3924626470 0.245E-03 0.5734294062 0.0167918079 25804.0393
128 -229.3924611866 0.241E-03 0.5734438513 0.0167905198 25905.4325
129 -229.3924663658 0.239E-03 0.5735115591 0.0167903695 25930.3524
131 -229.3924794214 0.237E-03 0.5736577450 0.0167906684 26075.0346
133 -229.3924888864 0.229E-03 0.5738832212 0.0167884094 26079.9793
134 -229.3924934999 0.228E-03 0.5739246487 0.0167887424 26189.2363
135 -229.3924772777 0.226E-03 0.5738855920 0.0167849203 26251.8277
136 -229.3924452607 0.227E-03 0.5736631080 0.0167800738 26365.5009
137 -229.3924232446 0.226E-03 0.5734791897 0.0167775671 26505.9473
138 -229.3923846544 0.228E-03 0.5732371077 0.0167715074 26645.7504
139 -229.3923916396 0.227E-03 0.5733015219 0.0167719987 26672.0723
140 -229.3923901305 0.225E-03 0.5732448982 0.0167725498 26683.5383
141 -229.3924226470 0.226E-03 0.5734659423 0.0167773120 26753.9648
142 -229.3924480763 0.226E-03 0.5735924514 0.0167822716 26926.1843
143 -229.3924044049 0.229E-03 0.5732697810 0.0167764434 27037.4678
144 -229.3924188501 0.228E-03 0.5733440405 0.0167794280 27074.7844
145 -229.3924176849 0.226E-03 0.5733743838 0.0167781272 27129.4523
146 -229.3924185014 0.225E-03 0.5734040557 0.0167778609 27226.5297
147 -229.3924189524 0.223E-03 0.5734297586 0.0167771830 27330.8153
148 -229.3924203742 0.222E-03 0.5734238179 0.0167780748 27419.6143
149 -229.3924265804 0.220E-03 0.5735150319 0.0167779107 27519.8383
150 -229.3924290241 0.219E-03 0.5735196131 0.0167786214 27522.8605
151 -229.3924166862 0.218E-03 0.5734373187 0.0167766908 27650.0573
152 -229.3923969326 0.214E-03 0.5732446558 0.0167758962 27803.8883
153 -229.3923696790 0.214E-03 0.5730878186 0.0167713382 27915.6412
154 -229.3924008482 0.215E-03 0.5732666021 0.0167767266 28047.7465
155 -229.3923798874 0.214E-03 0.5731510736 0.0167730345 28197.3134
156 -229.3923887843 0.213E-03 0.5731522245 0.0167760373 28214.4357
157 -229.3924006580 0.212E-03 0.5731856426 0.0167789518 28311.2427
158 -229.3924008725 0.211E-03 0.5731920100 0.0167786758 28418.4813
159 -229.3923918565 0.210E-03 0.5731088048 0.0167778313 28511.0400
160 -229.3923754787 0.209E-03 0.5729769975 0.0167758671 28619.6172
161 -229.3923960525 0.209E-03 0.5730487133 0.0167806181 28628.1794
162 -229.3924133115 0.208E-03 0.5731477705 0.0167836497 28661.2638
163 -229.3924485341 0.206E-03 0.5732911282 0.0167911192 28824.0183
165 -229.3924406200 0.203E-03 0.5732253376 0.0167901411 28938.9994
167 -229.3924317614 0.201E-03 0.5731891087 0.0167880479 29035.0644
168 -229.3924279397 0.200E-03 0.5731248170 0.0167885328 29126.6579
169 -229.3924258906 0.199E-03 0.5730889497 0.0167887814 29223.5750
170 -229.3924191412 0.197E-03 0.5730330625 0.0167878393 29363.6636
171 -229.3923989550 0.197E-03 0.5728833813 0.0167849179 29460.3173
172 -229.3924158330 0.197E-03 0.5729513980 0.0167885992 29604.4099
173 -229.3923989802 0.197E-03 0.5728589853 0.0167854604 29634.0105
174 -229.3923739988 0.197E-03 0.5727075372 0.0167812707 29739.2490
175 -229.3923844773 0.196E-03 0.5727714989 0.0167828759 29931.1213
177 -229.3923926169 0.194E-03 0.5728891217 0.0167827412 30004.6758
179 -229.3923451225 0.195E-03 0.5725771661 0.0167752947 30054.8953
180 -229.3923409279 0.194E-03 0.5725802964 0.0167739597 30082.9984
181 -229.3923342541 0.193E-03 0.5725292076 0.0167729775 30206.0264
182 -229.3923469430 0.194E-03 0.5726375295 0.0167746086 30321.7476
184 -229.3923440247 0.192E-03 0.5726021333 0.0167742793 30375.7436
185 -229.3923819368 0.195E-03 0.5728301835 0.0167811000 30392.7085
186 -229.3923944270 0.194E-03 0.5729058022 0.0167830708 30501.1264
188 -229.3923732334 0.193E-03 0.5727307164 0.0167807009 30568.5685
189 -229.3923787611 0.192E-03 0.5727836039 0.0167812964 30653.1754
190 -229.3923753994 0.191E-03 0.5727676945 0.0167808202 30764.3960
191 -229.3923622367 0.190E-03 0.5726507621 0.0167801564 30873.2898
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 32.052891 GB ] [ VIRT MEM : 37.599537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187254.492443 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41919301
.. >>>>> [ RES MEM : 32.052891 GB ] [ VIRT MEM : 37.599537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187254.583977 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41919301
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8744582390935651
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29694827
# PT2 -0.09541397 0.00018968
# rPT2 -0.09383933 0.00018655
#
# E+PT2 -229.39236224 0.00018968
# E+rPT2 -229.39078760 0.00018655
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 1.090207335026251E-002
E = -229.296948267163
Variance = 0.572650762122214
PT norm = 0.129538243097475
PT2 = -9.541396955373055E-002
rPT2 = -9.383933090239166E-002
E+PT2 = -229.392362236717 +/- 1.896837458145937E-004
E+rPT2 = -229.390787598065 +/- 1.865533513965918E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.084278264484
Vee = 238.598127296828
Vecp = 0.000000000000000E+000
T = 229.080972921704
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0982 -229.39639962
-0.1000 -229.40318046
-0.1015 -229.40314212
-0.1027 -229.40331596
-0.1041 -229.40154147
-0.1063 -229.40249419
-0.1110 -229.40332777
=========== ===================
* Number of unique beta determinants 3486273
* Number of unique alpha determinants 3486713
.. >>>>> [ RES MEM : 44.492275 GB ] [ VIRT MEM : 55.195030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223151.715625 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 121.5504159405828
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2969482673 0.010902 0.161E-02
2 -229.3051750851 0.012947 0.212E-03
3 -229.3054362578 0.013087 0.293E-04
4 -229.3054822367 0.013156 0.135E-05
5 -229.3054869164 0.013133 0.304E-06
6 -229.3054876637 0.013105 0.545E-07
7 -229.3054878411 0.013082 0.927E-08
8 -229.3054878755 0.013073 0.181E-08
9 -229.3054878813 0.013071 0.330E-09
10 -229.3054878824 0.013070 0.604E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 125.715988 GB ] [ VIRT MEM : 151.411240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580327.029846 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 43.841099 GB ] [ VIRT MEM : 54.533779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580335.505686 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.3054878823801
* S^2 of state 1 0.1307027215411603E-01
* Saved determinants 83886080
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.790394 GB ] [ VIRT MEM : 47.364113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 581250.922618 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83843138
.. >>>>> [ RES MEM : 41.790394 GB ] [ VIRT MEM : 47.364113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 581251.110966 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83843138
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3054878823801
.. >>>>> [ RES MEM : 56.165028 GB ] [ VIRT MEM : 61.741879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 581334.153763 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83843138
.. >>>>> [ RES MEM : 56.165028 GB ] [ VIRT MEM : 61.741879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 581334.334958 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83843138
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 84564290
* Number of fragmented tasks 16562
* Number of threads for PT2 72
* Memory (Gb) 26.56884803347290
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3931995869 0.200E-02 0.5404130338 0.0150581511 6052.7886
4 -229.3928059547 0.123E-02 0.5337184322 0.0151136053 7474.4280
5 -229.3935839909 0.137E-02 0.5381392133 0.0152555273 8767.0070
6 -229.3929039585 0.138E-02 0.5322149556 0.0151919764 10078.9247
7 -229.3933450076 0.125E-02 0.5350297527 0.0152704697 11230.7482
8 -229.3934106892 0.108E-02 0.5358043400 0.0152731696 12521.6188
9 -229.3936504889 0.942E-03 0.5376687913 0.0152988938 13685.9788
10 -229.3935761519 0.860E-03 0.5378899757 0.0152690056 13935.4433
11 -229.3936369687 0.783E-03 0.5387484509 0.0152698468 14265.7790
12 -229.3941326571 0.875E-03 0.5423938486 0.0153391156 15164.5298
13 -229.3941732059 0.805E-03 0.5433313088 0.0153308457 15618.3900
14 -229.3939773333 0.770E-03 0.5411107286 0.0153268509 16622.7477
15 -229.3940731583 0.724E-03 0.5414044370 0.0153488773 17261.3027
16 -229.3943708893 0.741E-03 0.5434761280 0.0153911763 17526.4628
17 -229.3941755438 0.723E-03 0.5417151027 0.0153762209 17722.1268
18 -229.3941972798 0.664E-03 0.5418833859 0.0153775988 18517.0069
19 -229.3940636111 0.642E-03 0.5406859601 0.0153656241 19562.8700
20 -229.3940488604 0.609E-03 0.5402553719 0.0153740111 20536.5168
21 -229.3940488653 0.570E-03 0.5406480414 0.0153598959 20650.1750
22 -229.3938749042 0.571E-03 0.5397230338 0.0153266052 21169.0011
23 -229.3936026019 0.611E-03 0.5377414419 0.0152886859 21542.0156
24 -229.3936634905 0.593E-03 0.5375566937 0.0153126177 22128.9107
25 -229.3937930003 0.583E-03 0.5386326244 0.0153251085 22505.6003
26 -229.3938955701 0.569E-03 0.5395752119 0.0153335496 22772.4600
27 -229.3939689317 0.549E-03 0.5395921977 0.0153561609 23719.2548
28 -229.3939736538 0.528E-03 0.5391755371 0.0153677487 24433.4658
29 -229.3940390277 0.514E-03 0.5394299114 0.0153821743 25308.6467
30 -229.3941590909 0.511E-03 0.5400028641 0.0154054821 26021.5627
31 -229.3940990211 0.498E-03 0.5397778319 0.0153914358 26320.5167
32 -229.3943983649 0.549E-03 0.5414726822 0.0154456832 27144.8130
33 -229.3943059822 0.540E-03 0.5405555801 0.0154380493 27532.2390
34 -229.3942810384 0.503E-03 0.5403030061 0.0154357100 28434.8379
35 -229.3944219718 0.508E-03 0.5409899976 0.0154641290 28720.4424
36 -229.3944789149 0.497E-03 0.5409256339 0.0154849055 29227.0583
37 -229.3944766777 0.477E-03 0.5410660684 0.0154814270 29413.3758
38 -229.3943371314 0.485E-03 0.5399915327 0.0154621331 29646.4499
39 -229.3944409153 0.484E-03 0.5407961788 0.0154762066 29923.5532
40 -229.3945976276 0.497E-03 0.5415336807 0.0155084680 30271.7208
41 -229.3945375052 0.488E-03 0.5412690110 0.0154956040 30813.6479
42 -229.3945559354 0.475E-03 0.5411779393 0.0155046445 31465.8108
43 -229.3945176031 0.465E-03 0.5408160819 0.0155010177 32212.1913
44 -229.3945687364 0.458E-03 0.5411115419 0.0155087942 32401.9354
45 -229.3946716950 0.452E-03 0.5419973176 0.0155210216 32768.0628
46 -229.3946938994 0.442E-03 0.5420943335 0.0155251780 32900.2601
47 -229.3946494256 0.435E-03 0.5420976412 0.0155110115 33609.7733
48 -229.3946481775 0.421E-03 0.5420301551 0.0155121462 33884.7002
49 -229.3946144841 0.413E-03 0.5417577158 0.0155080363 34159.8900
50 -229.3945340201 0.413E-03 0.5412498445 0.0154953713 34643.3840
51 -229.3945867141 0.408E-03 0.5414942546 0.0155063612 34945.1855
52 -229.3943602873 0.430E-03 0.5399219481 0.0154734845 35222.6948
53 -229.3942958845 0.426E-03 0.5396503774 0.0154591832 35494.7735
54 -229.3942358886 0.423E-03 0.5392351973 0.0154509293 35939.7088
55 -229.3942199229 0.401E-03 0.5391716339 0.0154465543 36153.9772
56 -229.3941946618 0.395E-03 0.5391358835 0.0154393468 36473.0062
58 -229.3941411575 0.384E-03 0.5385913058 0.0154350808 36723.7789
59 -229.3941082004 0.379E-03 0.5384069492 0.0154282548 36950.4309
60 -229.3941139657 0.372E-03 0.5384140628 0.0154301707 37062.0109
61 -229.3940891031 0.367E-03 0.5381560877 0.0154288128 37312.6390
62 -229.3940185241 0.373E-03 0.5375742853 0.0154208986 37558.2811
63 -229.3940120062 0.367E-03 0.5376115709 0.0154173360 37962.4389
64 -229.3940183922 0.361E-03 0.5377030427 0.0154171945 38190.8650
65 -229.3939999795 0.356E-03 0.5376092188 0.0154135421 38197.0989
67 -229.3942667324 0.399E-03 0.5390229822 0.0154641831 38421.8633
68 -229.3942173372 0.390E-03 0.5387269746 0.0154553281 38739.8327
69 -229.3941867200 0.385E-03 0.5385588684 0.0154497555 39066.8278
70 -229.3941950538 0.380E-03 0.5385353805 0.0154526776 39281.1607
71 -229.3941155359 0.383E-03 0.5380134329 0.0154404208 39469.0019
72 -229.3940766172 0.379E-03 0.5377375553 0.0154345303 39688.2670
73 -229.3940532629 0.375E-03 0.5375902039 0.0154305876 39754.7018
74 -229.3940692787 0.370E-03 0.5377519053 0.0154319387 40326.7569
75 -229.3940632966 0.365E-03 0.5377484479 0.0154303556 40404.4071
76 -229.3940806699 0.353E-03 0.5379082978 0.0154317647 40574.5319
77 -229.3940720820 0.349E-03 0.5378150201 0.0154312837 40904.4195
78 -229.3941098567 0.346E-03 0.5380512545 0.0154371514 41224.7441
79 -229.3940614881 0.345E-03 0.5377935166 0.0154283277 41590.4778
80 -229.3940685336 0.341E-03 0.5378246178 0.0154300936 41712.8029
81 -229.3940940922 0.338E-03 0.5379969370 0.0154340110 41983.3919
82 -229.3940677819 0.334E-03 0.5378101221 0.0154298111 42052.2495
83 -229.3940536549 0.339E-03 0.5376421039 0.0154297004 42409.4101
84 -229.3940622685 0.335E-03 0.5376390815 0.0154315023 42491.0399
85 -229.3940491160 0.331E-03 0.5375170784 0.0154300363 42723.7137
86 -229.3940522748 0.327E-03 0.5375040999 0.0154315088 43092.6337
87 -229.3940074862 0.327E-03 0.5371726280 0.0154253656 43302.1782
88 -229.3940162069 0.323E-03 0.5372145412 0.0154274063 43557.3755
89 -229.3939910153 0.320E-03 0.5370043494 0.0154242448 43618.3758
90 -229.3939634531 0.318E-03 0.5368745521 0.0154189395 44020.3371
91 -229.3939512045 0.315E-03 0.5368628869 0.0154158554 44055.8398
92 -229.3939454377 0.299E-03 0.5368263765 0.0154145333 44329.3229
93 -229.3939268511 0.296E-03 0.5366917904 0.0154116329 44494.5251
94 -229.3939260582 0.293E-03 0.5366862035 0.0154109868 44508.8689
95 -229.3938869469 0.293E-03 0.5364265364 0.0154045515 44622.2328
96 -229.3939081574 0.291E-03 0.5365124526 0.0154090688 44844.7255
97 -229.3938625543 0.291E-03 0.5361943914 0.0154023292 45137.5368
98 -229.3938202699 0.291E-03 0.5359153044 0.0153958036 45316.7764
100 -229.3938163739 0.288E-03 0.5357154298 0.0153991412 45446.4939
101 -229.3937760726 0.290E-03 0.5354157834 0.0153938959 45576.2788
102 -229.3937825568 0.287E-03 0.5355400106 0.0153927669 45580.1729
103 -229.3938223802 0.287E-03 0.5357789052 0.0153999991 45951.5501
104 -229.3938125196 0.285E-03 0.5357888875 0.0153970544 46162.1889
105 -229.3938422420 0.283E-03 0.5359540377 0.0154023962 46454.0539
107 -229.3939454789 0.291E-03 0.5366292114 0.0154191961 46596.2310
109 -229.3939489153 0.288E-03 0.5366903442 0.0154178240 46776.6186
110 -229.3939360404 0.286E-03 0.5365912997 0.0154164879 46944.7606
111 -229.3939465618 0.283E-03 0.5366680187 0.0154178222 47196.3618
112 -229.3939098312 0.283E-03 0.5364608018 0.0154114556 47256.6588
113 -229.3939256678 0.281E-03 0.5365519132 0.0154140785 47513.7901
114 -229.3939463210 0.280E-03 0.5366316566 0.0154185648 47743.3614
115 -229.3939584356 0.277E-03 0.5367284331 0.0154202234 47885.8288
116 -229.3939430511 0.275E-03 0.5366581189 0.0154172941 47971.9658
117 -229.3939861370 0.276E-03 0.5369210833 0.0154242622 47997.2496
118 -229.3939776507 0.274E-03 0.5369293053 0.0154215738 48110.8218
119 -229.3939780471 0.272E-03 0.5368701567 0.0154231346 48188.5659
120 -229.3939685694 0.270E-03 0.5368453812 0.0154209256 48459.9741
121 -229.3939075865 0.270E-03 0.5364657039 0.0154115249 48506.0679
122 -229.3938721216 0.270E-03 0.5362546913 0.0154056047 48700.8418
123 -229.3938454306 0.269E-03 0.5360345396 0.0154021074 49038.6945
124 -229.3938422550 0.267E-03 0.5360197125 0.0154015396 49261.8893
125 -229.3938153590 0.266E-03 0.5358222132 0.0153975472 49513.5698
126 -229.3937835442 0.266E-03 0.5356320498 0.0153922868 49765.4100
127 -229.3938131294 0.265E-03 0.5358535568 0.0153961236 49934.1654
128 -229.3938154521 0.263E-03 0.5357924991 0.0153984977 50103.5829
129 -229.3937893174 0.263E-03 0.5355940547 0.0153948488 50228.6398
131 -229.3938133406 0.269E-03 0.5357457017 0.0153991876 50437.2706
132 -229.3937625336 0.271E-03 0.5353930112 0.0153914975 50494.1793
133 -229.3937650980 0.264E-03 0.5354865254 0.0153895255 50516.5670
134 -229.3937357908 0.263E-03 0.5352815425 0.0153855825 50715.7497
135 -229.3937153464 0.262E-03 0.5351738837 0.0153815954 50857.8460
136 -229.3937155507 0.260E-03 0.5352024003 0.0153810577 51045.4000
137 -229.3937692248 0.264E-03 0.5355405237 0.0153899964 51296.5672
138 -229.3938089203 0.265E-03 0.5358652399 0.0153948640 51478.4335
139 -229.3937914458 0.264E-03 0.5356952094 0.0153930986 51595.2769
141 -229.3937979017 0.261E-03 0.5357199451 0.0153948389 51792.5488
142 -229.3937822961 0.259E-03 0.5356407457 0.0153918639 51993.8178
143 -229.3937799297 0.258E-03 0.5356364489 0.0153912578 52266.6345
144 -229.3937615375 0.256E-03 0.5355340686 0.0153879035 52344.6489
145 -229.3937752749 0.255E-03 0.5356291148 0.0153901392 52404.4018
146 -229.3937389041 0.256E-03 0.5353830539 0.0153845460 52586.1241
147 -229.3936983157 0.257E-03 0.5351328491 0.0153776006 52858.7789
148 -229.3936743032 0.257E-03 0.5349766061 0.0153736371 53005.0258
149 -229.3936809297 0.255E-03 0.5349457335 0.0153767037 53181.5278
150 -229.3936454239 0.256E-03 0.5347348406 0.0153705957 53251.1961
151 -229.3936430214 0.255E-03 0.5346408078 0.0153725900 53440.8938
152 -229.3936394391 0.253E-03 0.5346157905 0.0153722014 53637.7000
153 -229.3936470977 0.251E-03 0.5346793940 0.0153731468 53903.4980
154 -229.3936069494 0.253E-03 0.5343888673 0.0153676350 54156.3761
155 -229.3936216986 0.252E-03 0.5345212427 0.0153690643 54337.3861
156 -229.3936018937 0.251E-03 0.5344484351 0.0153646895 54466.7620
157 -229.3935933804 0.249E-03 0.5343991145 0.0153631785 54607.6408
158 -229.3936133078 0.249E-03 0.5345112988 0.0153665923 54720.0877
159 -229.3935820630 0.249E-03 0.5342795959 0.0153625920 54914.1299
160 -229.3936232654 0.251E-03 0.5345076064 0.0153704699 55191.8882
161 -229.3936219172 0.249E-03 0.5345037633 0.0153697684 55205.6498
162 -229.3936516150 0.249E-03 0.5347119868 0.0153742848 55309.2919
163 -229.3936259928 0.249E-03 0.5345251052 0.0153705292 55580.7870
165 -229.3935968686 0.249E-03 0.5342750568 0.0153673204 55767.8603
167 -229.3935803354 0.247E-03 0.5341712298 0.0153647583 55919.3548
168 -229.3935839372 0.245E-03 0.5342029472 0.0153651629 56029.3273
169 -229.3935805021 0.244E-03 0.5341829606 0.0153646154 56280.7445
170 -229.3935718997 0.243E-03 0.5341215713 0.0153631063 56503.5743
171 -229.3935530810 0.242E-03 0.5339949058 0.0153600719 56723.0708
172 -229.3935450043 0.240E-03 0.5339286810 0.0153590827 56967.1728
173 -229.3935458654 0.238E-03 0.5339155831 0.0153594928 57029.1072
174 -229.3935376027 0.237E-03 0.5338410111 0.0153586431 57235.4450
175 -229.3935511524 0.236E-03 0.5339093684 0.0153612596 57463.7688
176 -229.3935357577 0.235E-03 0.5338132011 0.0153587744 57594.3634
177 -229.3935149609 0.235E-03 0.5336764705 0.0153555064 57754.5298
179 -229.3935570545 0.234E-03 0.5339758514 0.0153616446 57798.6898
180 -229.3935489545 0.233E-03 0.5339669633 0.0153594809 57866.2779
181 -229.3935522164 0.227E-03 0.5339706158 0.0153605014 58109.8728
182 -229.3935349371 0.226E-03 0.5338509830 0.0153577740 58337.0020
183 -229.3935345013 0.225E-03 0.5338092028 0.0153586569 58339.2799
184 -229.3935490623 0.224E-03 0.5339094876 0.0153606812 58375.4248
185 -229.3935339571 0.223E-03 0.5338193428 0.0153580314 58414.7364
186 -229.3935401112 0.222E-03 0.5338827045 0.0153585854 58624.9837
187 -229.3935501609 0.221E-03 0.5339963116 0.0153590921 58670.8399
188 -229.3935420707 0.220E-03 0.5339179470 0.0153584217 58854.8699
189 -229.3935067961 0.222E-03 0.5336622208 0.0153534052 58983.0919
190 -229.3935150716 0.221E-03 0.5337233060 0.0153545502 59221.0651
191 -229.3935059714 0.218E-03 0.5336118862 0.0153543151 59396.4791
192 -229.3934925247 0.217E-03 0.5335301461 0.0153522609 59483.0128
193 -229.3934950333 0.216E-03 0.5335502607 0.0153525857 59627.4416
194 -229.3934707183 0.217E-03 0.5334068221 0.0153484602 59870.6759
195 -229.3934509542 0.216E-03 0.5332560978 0.0153456736 59931.3302
196 -229.3934885694 0.219E-03 0.5335476777 0.0153506335 60041.2006
197 -229.3935070697 0.218E-03 0.5336904318 0.0153529841 60165.6982
198 -229.3935016595 0.216E-03 0.5336686068 0.0153515061 60361.6581
201 -229.3934904558 0.215E-03 0.5336146892 0.0153492757 60576.1148
202 -229.3934831866 0.214E-03 0.5335282466 0.0153490510 60670.2989
203 -229.3934749535 0.213E-03 0.5334756765 0.0153477118 60825.5698
204 -229.3934605098 0.212E-03 0.5333679249 0.0153456245 60850.9390
205 -229.3934648045 0.211E-03 0.5333781131 0.0153468588 60991.6509
206 -229.3934713307 0.211E-03 0.5334414148 0.0153474090 61026.1558
207 -229.3934690891 0.210E-03 0.5334105631 0.0153475083 61289.5286
208 -229.3934662711 0.209E-03 0.5333697465 0.0153475022 61300.9573
209 -229.3934740861 0.208E-03 0.5334498896 0.0153481907 61368.1928
210 -229.3934917163 0.207E-03 0.5335688049 0.0153506707 61424.5249
212 -229.3934650811 0.206E-03 0.5333801784 0.0153466444 61483.9578
213 -229.3934985823 0.208E-03 0.5335626095 0.0153528225 61649.7160
214 -229.3934967267 0.207E-03 0.5335423666 0.0153525605 61733.5512
215 -229.3935088768 0.205E-03 0.5336276613 0.0153542923 61948.8455
216 -229.3935063339 0.204E-03 0.5336295266 0.0153534471 62117.0624
217 -229.3935095667 0.203E-03 0.5336410408 0.0153542054 62310.0349
218 -229.3935004024 0.202E-03 0.5335475791 0.0153535894 62437.1951
219 -229.3935235394 0.203E-03 0.5336572339 0.0153584403 62457.4330
220 -229.3935129028 0.202E-03 0.5335728175 0.0153570963 62595.4974
221 -229.3934838648 0.203E-03 0.5333651366 0.0153528788 62795.1894
222 -229.3934738915 0.203E-03 0.5332949620 0.0153515139 62830.4418
223 -229.3934562303 0.203E-03 0.5331971092 0.0153483445 62916.0159
224 -229.3934800614 0.203E-03 0.5333538743 0.0153518744 63141.6400
226 -229.3934711230 0.203E-03 0.5332919963 0.0153504584 63411.0928
227 -229.3934968954 0.203E-03 0.5334087636 0.0153558350 63491.7139
228 -229.3934906144 0.203E-03 0.5333749814 0.0153546208 63603.9378
229 -229.3934818156 0.202E-03 0.5332965150 0.0153537750 63811.5338
230 -229.3934758012 0.198E-03 0.5332684814 0.0153524748 63914.0794
231 -229.3934828692 0.198E-03 0.5333093989 0.0153538508 64168.5348
232 -229.3934782139 0.197E-03 0.5333030531 0.0153527034 64320.3978
234 -229.3935026699 0.196E-03 0.5334494993 0.0153567085 64454.8458
235 -229.3935050111 0.195E-03 0.5334521991 0.0153574836 64531.1290
236 -229.3935057038 0.195E-03 0.5334404546 0.0153578884 64595.1710
237 -229.3935163432 0.194E-03 0.5335233352 0.0153592045 64683.5808
239 -229.3934963603 0.193E-03 0.5333878704 0.0153559371 64798.3980
240 -229.3934719040 0.194E-03 0.5332211113 0.0153521934 64843.1878
241 -229.3934935107 0.194E-03 0.5333545620 0.0153557387 64893.3391
242 -229.3935043534 0.194E-03 0.5334174768 0.0153575647 65029.2458
243 -229.3935107914 0.193E-03 0.5334574367 0.0153585217 65047.4598
244 -229.3935037076 0.192E-03 0.5333902583 0.0153579347 65274.8048
245 -229.3935407190 0.192E-03 0.5336018811 0.0153646340 65432.0038
247 -229.3935464031 0.190E-03 0.5336627664 0.0153651937 65498.3758
248 -229.3935449271 0.189E-03 0.5336630380 0.0153647200 65681.1649
250 -229.3935483896 0.188E-03 0.5337038768 0.0153648513 65782.5022
251 -229.3935467285 0.187E-03 0.5336991135 0.0153646578 66032.6382
252 -229.3935429695 0.186E-03 0.5336849080 0.0153639233 66152.4490
254 -229.3935413397 0.185E-03 0.5336795090 0.0153636933 66235.2080
255 -229.3935434752 0.184E-03 0.5337097909 0.0153636627 66382.8191
256 -229.3935058601 0.184E-03 0.5334638676 0.0153576615 66390.7808
257 -229.3935067928 0.183E-03 0.5334606190 0.0153581053 66589.4577
258 -229.3935000649 0.183E-03 0.5334293785 0.0153567155 66772.5314
259 -229.3934851614 0.183E-03 0.5333231230 0.0153544827 66906.8929
260 -229.3934974349 0.182E-03 0.5334042988 0.0153564372 67054.5599
261 -229.3934985492 0.182E-03 0.5334502239 0.0153556982 67150.3541
263 -229.3934925229 0.182E-03 0.5334077652 0.0153548055 67257.4338
264 -229.3935100828 0.182E-03 0.5335383515 0.0153573561 67502.6851
265 -229.3935111501 0.181E-03 0.5335410023 0.0153575638 67545.0738
266 -229.3935056641 0.181E-03 0.5335101906 0.0153565142 67668.1746
267 -229.3935062497 0.180E-03 0.5335268026 0.0153562251 67799.5578
268 -229.3935167549 0.180E-03 0.5336084001 0.0153574380 67897.4454
269 -229.3935061442 0.179E-03 0.5335564493 0.0153554177 67969.2821
270 -229.3934973197 0.179E-03 0.5334961387 0.0153539423 68132.8478
271 -229.3934920209 0.178E-03 0.5334739060 0.0153525539 68221.1499
272 -229.3934957281 0.177E-03 0.5335144017 0.0153526776 68438.4001
274 -229.3934686330 0.177E-03 0.5333237247 0.0153488987 68456.6422
275 -229.3934717385 0.177E-03 0.5333386869 0.0153494556 68653.3831
276 -229.3934622518 0.176E-03 0.5332838319 0.0153477148 68723.5250
277 -229.3934462920 0.176E-03 0.5331810419 0.0153450867 68858.1958
278 -229.3934643295 0.177E-03 0.5333187971 0.0153474003 68934.8729
279 -229.3934517683 0.176E-03 0.5332368314 0.0153454218 68961.5818
280 -229.3934484531 0.176E-03 0.5331963018 0.0153452352 69087.2709
281 -229.3934474440 0.175E-03 0.5332083239 0.0153446765 69312.3479
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 57.764889 GB ] [ VIRT MEM : 68.691227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 650979.081667 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83843138
.. >>>>> [ RES MEM : 57.764889 GB ] [ VIRT MEM : 68.691227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 650979.262898 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83843138
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8843087533416596
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30548788
# PT2 -0.08795956 0.00017526
# rPT2 -0.08663025 0.00017261
#
# E+PT2 -229.39344744 0.00017526
# E+rPT2 -229.39211813 0.00017261
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.307027215411603E-002
E = -229.305487882380
Variance = 0.533208323902106
PT norm = 0.123873631036523
PT2 = -8.795956165402855E-002
rPT2 = -8.663024851833064E-002
E+PT2 = -229.393447444034 +/- 1.752601716979525E-004
E+rPT2 = -229.392118130898 +/- 1.726115040145103E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.086652059780
Vee = 238.575556028040
Vecp = 0.000000000000000E+000
T = 229.097378370572
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0938 -229.40810691
-0.0982 -229.40437837
-0.1000 -229.40550732
-0.1015 -229.40520325
-0.1027 -229.40505828
-0.1041 -229.40411650
-0.1063 -229.40422553
=========== ===================
* Number of unique beta determinants 4741353
* Number of unique alpha determinants 4747709
.. >>>>> [ RES MEM : 84.963570 GB ] [ VIRT MEM : 97.216053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 831538.729957 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167772160
* Number of threads for diagonalization 72
* Memory(Gb) 69.02548106759787
Using swap space to reduce RAM
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
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