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Ec/triazine/cc-pvdz/triazine.nofci.out
Mickaël Véril 4a287677e7 Update outputs
2020-11-20 11:01:37 +01:00

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Date: 16/11/2020 22:45:17
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : triazine
Task server running : tcp://172.28.0.179:41279
* mo_num 99
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010906 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001027 s ] [ CPU TIME: 0.156279 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010906 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093055 s ] [ CPU TIME: 6.167643 s ] <<<<< ..
* N_int 2
MO map initialized: 12253725
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127825 s ] [ CPU TIME: 8.555128 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130084 s ] [ CPU TIME: 8.710519 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011391 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135809 s ] [ CPU TIME: 9.089354 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139393 s ] [ CPU TIME: 9.326857 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144433 s ] [ CPU TIME: 9.626032 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148526 s ] [ CPU TIME: 9.872766 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.152593 s ] [ CPU TIME: 10.144766 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.153740 s ] [ CPU TIME: 10.223119 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013157 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.247395 s ] [ CPU TIME: 15.323960 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.251163 s ] [ CPU TIME: 15.576448 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255231 s ] [ CPU TIME: 15.849087 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258257 s ] [ CPU TIME: 16.052665 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8075751
cpu time : 328.199451000000 s
wall time : 5.20266890525818 s ( x 63.0829016753880 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.113239 GB ] [ VIRT MEM : 5.168922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.398999 s ] [ CPU TIME: 338.891199 s ] <<<<< ..
Buffers : 34.05917 MB / core
29.52381 % in 4.13986301422119 s 137.994613647461 MB
Molecular integrals provided:
Size of MO map 139.055328369141 MB
Number of MO integrals: 7258482
cpu time : 343.066932000000 s
wall time : 5.56008219718933 s ( x 61.7017734330300 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.780098 GB ] [ VIRT MEM : 5.901844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.926453 s ] [ CPU TIME: 682.168967 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.780098 GB ] [ VIRT MEM : 5.901844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.928492 s ] [ CPU TIME: 682.311819 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.780884 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.960032 s ] [ CPU TIME: 684.517240 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.780884 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.960819 s ] [ CPU TIME: 684.572862 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.783901 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.002057 s ] [ CPU TIME: 687.492203 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.783974 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.074156 s ] [ CPU TIME: 692.560380 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.783974 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.074950 s ] [ CPU TIME: 692.616491 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.783974 GB ] [ VIRT MEM : 5.908741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.076065 s ] [ CPU TIME: 692.694789 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.079049 s ] [ CPU TIME: 692.898123 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.079823 s ] [ CPU TIME: 692.952734 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.103547 s ] [ CPU TIME: 694.610187 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.104346 s ] [ CPU TIME: 694.666731 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.657150 GB ] [ VIRT MEM : 7.821674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.616819 s ] [ CPU TIME: 725.324063 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.657150 GB ] [ VIRT MEM : 7.821674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.646196 s ] [ CPU TIME: 726.086960 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.659309 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.661112 s ] [ CPU TIME: 727.025746 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.659309 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.661945 s ] [ CPU TIME: 727.082925 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.659546 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.684015 s ] [ CPU TIME: 728.149875 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.659546 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.693000 s ] [ CPU TIME: 728.769101 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.707302 s ] [ CPU TIME: 729.757817 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.708056 s ] [ CPU TIME: 729.810766 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.709309 s ] [ CPU TIME: 729.898943 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.710087 s ] [ CPU TIME: 729.954215 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.710459 s ] [ CPU TIME: 729.980371 s ] <<<<< ..
* Nuclear repulsion energy 212.1077265542655
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.711294 s ] [ CPU TIME: 730.039316 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.664829 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.719608 s ] [ CPU TIME: 730.627626 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.664829 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.720375 s ] [ CPU TIME: 730.681986 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.664829 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.721359 s ] [ CPU TIME: 730.751357 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.665306 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.732901 s ] [ CPU TIME: 731.568637 s ] <<<<< ..
* Energy of state 1 -278.7152761090760
* 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 : 1.665413 GB ] [ VIRT MEM : 7.891148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.836208 s ] [ CPU TIME: 738.873366 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.891148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.837094 s ] [ CPU TIME: 738.936780 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.898045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.839288 s ] [ CPU TIME: 739.090975 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.898045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.839750 s ] [ CPU TIME: 739.124010 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.898045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.840131 s ] [ CPU TIME: 739.151072 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7152761090760
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 93
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.667568 GB ] [ VIRT MEM : 7.905781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.871288 s ] [ CPU TIME: 740.693866 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.667831 GB ] [ VIRT MEM : 7.905781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.515174 s ] [ CPU TIME: 753.765974 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.668041 GB ] [ VIRT MEM : 7.905781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.521804 s ] [ CPU TIME: 754.222732 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.668083 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.620499 s ] [ CPU TIME: 761.179249 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2792470002117825E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.71527611
# PT2 -1.12894070 0.00000000
# rPT2 -0.73375428 0.00000000
#
# E+PT2 -279.84421681 0.00000000
# E+rPT2 -279.44903039 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.715276109076
Variance = 2.93003187578323
PT norm = 0.733881067261316
PT2 = -1.12894070496729
rPT2 = -0.733754281471956
E+PT2 = -279.844216814043 +/- 0.000000000000000E+000
E+rPT2 = -279.449030390548 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.668083 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.622267 s ] [ CPU TIME: 761.305906 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 = 212.107726554265
Ven = -1076.16601772139
Vee = 306.806397975808
Vecp = 0.000000000000000E+000
T = 278.536617082237
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.668926 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.703630 s ] [ CPU TIME: 767.062550 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.668926 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.718924 s ] [ CPU TIME: 768.138351 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.668926 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.722524 s ] [ CPU TIME: 768.386164 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.669163 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.746765 s ] [ CPU TIME: 770.086007 s ] <<<<< ..
* Energy of state 1 -278.7444266727392
* S^2 of state 1 0.2315787412548466E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.669334 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.804985 s ] [ CPU TIME: 774.202465 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.669334 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.805378 s ] [ CPU TIME: 774.230893 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7444266727392
.. >>>>> [ RES MEM : 1.672855 GB ] [ VIRT MEM : 7.908775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.812327 s ] [ CPU TIME: 774.729506 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.672855 GB ] [ VIRT MEM : 7.908775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.812709 s ] [ CPU TIME: 774.757234 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) 0.5348653905093670E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -279.7984829815 0.00 2.8750288444 0.4550068840 0.4210
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.675827 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.253358 s ] [ CPU TIME: 790.895142 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.675827 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.253741 s ] [ CPU TIME: 790.923249 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 0.3606892521450546E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.74442667
# PT2 -1.05405631 0.00000000
# rPT2 -0.72443390 0.00000000
#
# E+PT2 -279.79848298 0.00000000
# E+rPT2 -279.46886057 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.315787412548466E-002
E = -278.744426672739
Variance = 2.87502884438944
PT norm = 0.674541980879374
PT2 = -1.05405630872999
rPT2 = -0.724433898109780
E+PT2 = -279.798482981469 +/- 0.000000000000000E+000
E+rPT2 = -279.468860570849 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.22602095541
Vee = 306.784879247955
Vecp = 0.000000000000000E+000
T = 278.588988480453
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7338 -281.01017644
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.675846 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.295246 s ] [ CPU TIME: 793.851797 s ] <<<<< ..
* Energy of state 1 -278.7623916819304
* S^2 of state 1 0.3853619777879230E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.586497 s ] [ CPU TIME: 814.026709 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.586879 s ] [ CPU TIME: 814.054583 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7623916819304
.. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.591313 s ] [ CPU TIME: 814.372310 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.591692 s ] [ CPU TIME: 814.399919 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) 0.5402806028723717E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -279.7699364585 0.00 2.8281878166 0.4171492513 0.4297
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.676266 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.040725 s ] [ CPU TIME: 831.381491 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.676266 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.041117 s ] [ CPU TIME: 831.410046 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 0.5961642283248501E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.76239168
# PT2 -1.00754478 0.00000000
# rPT2 -0.71096589 0.00000000
#
# E+PT2 -279.76993646 0.00000000
# E+rPT2 -279.47335757 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.853619777879230E-002
E = -278.762391681930
Variance = 2.82818781659270
PT norm = 0.645870924672085
PT2 = -1.00754477658979
rPT2 = -0.710965888483089
E+PT2 = -279.769936458520 +/- 0.000000000000000E+000
E+rPT2 = -279.473357570413 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.28545536357
Vee = 306.775501081578
Vecp = 0.000000000000000E+000
T = 278.639836045797
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7244 -279.71075072
-0.7338 -280.19800161
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.676308 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.116859 s ] [ CPU TIME: 836.692752 s ] <<<<< ..
* Energy of state 1 -278.7804920210303
* S^2 of state 1 0.2247232797430905E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.178097 s ] [ CPU TIME: 840.972672 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.178495 s ] [ CPU TIME: 841.001116 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7804920210303
.. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.182992 s ] [ CPU TIME: 841.319486 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.183388 s ] [ CPU TIME: 841.347654 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) 0.5511110275983810E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -279.7486606558 0.00 2.7889840065 0.3823363341 0.4452
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.676884 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.645284 s ] [ CPU TIME: 860.876734 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.676884 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.645669 s ] [ CPU TIME: 860.902654 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 0.8273451595548302E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.78049202
# PT2 -0.96816863 0.00000000
# rPT2 -0.70038572 0.00000000
#
# E+PT2 -279.74866066 0.00000000
# E+rPT2 -279.48087775 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.247232797430905E-002
E = -278.780492021030
Variance = 2.78898400645742
PT norm = 0.618333513609286
PT2 = -0.968168634738521
rPT2 = -0.700385724435293
E+PT2 = -279.748660655769 +/- 0.000000000000000E+000
E+rPT2 = -279.480877745466 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.32042549376
Vee = 306.762706718408
Vecp = 0.000000000000000E+000
T = 278.669500200057
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7110 -279.97869831
-0.7244 -279.82485763
-0.7338 -280.08568047
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.677685 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.690373 s ] [ CPU TIME: 863.888297 s ] <<<<< ..
* Energy of state 1 -278.7976777976646
* S^2 of state 1 0.1270688326924398E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 21
* Number of unique alpha determinants 22
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.111131 s ] [ CPU TIME: 879.434285 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.111527 s ] [ CPU TIME: 879.462575 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7976777976646
.. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.116125 s ] [ CPU TIME: 879.787790 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.116529 s ] [ CPU TIME: 879.816427 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) 0.5727718770503998E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -279.7341676956 0.00 2.7480364169 0.3609668943 0.5489
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.678120 GB ] [ VIRT MEM : 7.911247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.682760 s ] [ CPU TIME: 908.832325 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.678120 GB ] [ VIRT MEM : 7.911247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.683143 s ] [ CPU TIME: 908.856723 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 0.1045700687074085
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.79767780
# PT2 -0.93648990 0.00000000
# rPT2 -0.68810630 0.00000000
#
# E+PT2 -279.73416770 0.00000000
# E+rPT2 -279.48578410 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.270688326924398E-002
E = -278.797677797665
Variance = 2.74803641689160
PT norm = 0.600805204959463
PT2 = -0.936489897966276
rPT2 = -0.688106302867535
E+PT2 = -279.734167695631 +/- 0.000000000000000E+000
E+rPT2 = -279.485784100532 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.34330723001
Vee = 306.745727508302
Vecp = 0.000000000000000E+000
T = 278.692175369777
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7004 -279.76072326
-0.7110 -279.85775158
-0.7244 -279.81933468
-0.7338 -279.99101724
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.678909 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.739064 s ] [ CPU TIME: 912.695728 s ] <<<<< ..
* Energy of state 1 -278.8176145737210
* S^2 of state 1 0.2661159668493122E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.825662 s ] [ CPU TIME: 918.745670 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.826043 s ] [ CPU TIME: 918.773485 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8176145737210
.. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.830389 s ] [ CPU TIME: 919.084873 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.830765 s ] [ CPU TIME: 919.112362 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) 0.6160935759544373E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
77 -279.7157621234 0.00 2.6933971326 0.3370165304 0.9844
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.680145 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.832023 s ] [ CPU TIME: 977.741266 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.680145 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.832406 s ] [ CPU TIME: 977.768920 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 0.1299075950706712
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.81761457
# PT2 -0.89814755 0.00000000
# rPT2 -0.67175501 0.00000000
#
# E+PT2 -279.71576212 0.00000000
# E+rPT2 -279.48936958 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.661159668493122E-002
E = -278.817614573721
Variance = 2.69339713256295
PT norm = 0.580531248455889
PT2 = -0.898147549665319
rPT2 = -0.671755007676639
E+PT2 = -279.715762123386 +/- 0.000000000000000E+000
E+rPT2 = -279.489369581398 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.36681511236
Vee = 306.727650906759
Vecp = 0.000000000000000E+000
T = 278.713823077612
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6881 -279.63667074
-0.7004 -279.68617668
-0.7110 -279.75734181
-0.7244 -279.76712576
-0.7338 -279.89003913
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.680878 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.997730 s ] [ CPU TIME: 989.367622 s ] <<<<< ..
* Energy of state 1 -278.8451909947424
* S^2 of state 1 0.3717948178988207E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 47
* Number of unique alpha determinants 47
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.112684 s ] [ CPU TIME: 997.323040 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.113071 s ] [ CPU TIME: 997.350858 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8451909947424
.. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.117563 s ] [ CPU TIME: 997.671701 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.117940 s ] [ CPU TIME: 997.699111 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) 0.7027369737625122E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
68 -279.6743833187 0.993E-02 2.6102314901 0.2958248548 1.1954
154 -279.6925133569 0.00 2.6182111732 0.3059408208 1.6556
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.681271 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.791779 s ] [ CPU TIME: 1105.832311 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.681271 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.792159 s ] [ CPU TIME: 1105.856297 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 0.1646359662869422
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.84519099
# PT2 -0.84732236 0.00000000
# rPT2 -0.64882141 0.00000000
#
# E+PT2 -279.69251336 0.00000000
# E+rPT2 -279.49401240 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.717948178988207E-002
E = -278.845190994742
Variance = 2.61821117318751
PT norm = 0.553119174143728
PT2 = -0.847322362134540
rPT2 = -0.648821408011393
E+PT2 = -279.692513356877 +/- 0.000000000000000E+000
E+rPT2 = -279.494012402754 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.39451407238
Vee = 306.701368443300
Vecp = 0.000000000000000E+000
T = 278.740228080072
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6718 -279.62536387
-0.6881 -279.62965989
-0.7004 -279.65427423
-0.7110 -279.69809539
-0.7244 -279.71739385
-0.7338 -279.80297376
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.688732 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.921952 s ] [ CPU TIME: 1114.425250 s ] <<<<< ..
* Energy of state 1 -278.8805750827401
* S^2 of state 1 0.2987957296033365E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 101
* Number of unique alpha determinants 101
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.007258 s ] [ CPU TIME: 1120.141531 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.007644 s ] [ CPU TIME: 1120.168858 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8805750827401
.. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.012254 s ] [ CPU TIME: 1120.490125 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.012635 s ] [ CPU TIME: 1120.516964 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) 0.8760237693786621E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5278046518 0.159 2.4380116401 0.2041220655 1.1245
211 -279.6635566257 0.485E-02 2.5037022247 0.2710479370 2.1269
313 -279.6730392642 0.00 2.5331907138 0.2740860786 2.7045
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.688976 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.734898 s ] [ CPU TIME: 1303.580176 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.688976 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.735289 s ] [ CPU TIME: 1303.604582 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 0.2079049243235541
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.88057508
# PT2 -0.79246418 0.00000000
# rPT2 -0.62198637 0.00000000
#
# E+PT2 -279.67303926 0.00000000
# E+rPT2 -279.50256146 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.987957296033365E-002
E = -278.880575082740
Variance = 2.53319071382537
PT norm = 0.523532309070446
PT2 = -0.792464181464979
rPT2 = -0.621986374979065
E+PT2 = -279.673039264205 +/- 0.000000000000000E+000
E+rPT2 = -279.502561457719 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.40458392174
Vee = 306.655824707006
Vecp = 0.000000000000000E+000
T = 278.760457577731
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6488 -279.70071272
-0.6718 -279.66792346
-0.6881 -279.65783011
-0.7004 -279.66533094
-0.7110 -279.68872171
-0.7244 -279.70203624
-0.7338 -279.75884391
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.963026 s ] [ CPU TIME: 1319.690945 s ] <<<<< ..
* Energy of state 1 -278.9247774509960
* S^2 of state 1 0.2315952786680375E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 195
* Number of unique alpha determinants 196
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.128109 s ] [ CPU TIME: 1330.994379 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.128508 s ] [ CPU TIME: 1331.023202 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9247774509960
.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.133528 s ] [ CPU TIME: 1331.383303 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.133919 s ] [ CPU TIME: 1331.411727 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) 0.1222597360610962E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5188199603 0.135 2.3071147129 0.1789844377 1.5004
269 -279.6468349450 0.649E-02 2.4042208418 0.2379005035 2.5394
418 -279.6515046891 0.581E-02 2.4287209489 0.2387913563 3.5564
568 -279.6512353101 0.462E-02 2.4241517351 0.2390021188 4.5630
626 -279.6510705602 0.00 2.4189874358 0.2392093003 4.9511
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.699383 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.106812 s ] [ CPU TIME: 1675.250309 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.699383 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.107203 s ] [ CPU TIME: 1675.274795 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 0.2614296864719301
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.92477745
# PT2 -0.72629311 0.00000000
# rPT2 -0.58609398 0.00000000
#
# E+PT2 -279.65107056 0.00000000
# E+rPT2 -279.51087143 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.315952786680375E-002
E = -278.924777450996
Variance = 2.41898743580135
PT norm = 0.489090278300597
PT2 = -0.726293109219157
rPT2 = -0.586093978657864
E+PT2 = -279.651070560215 +/- 0.000000000000000E+000
E+rPT2 = -279.510871429654 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.41529410519
Vee = 306.592995665297
Vecp = 0.000000000000000E+000
T = 278.789794434628
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6220 -279.64656659
-0.6488 -279.66757845
-0.6718 -279.66187010
-0.6881 -279.65779430
-0.7004 -279.66206506
-0.7110 -279.67637744
-0.7244 -279.68615873
=========== ===================
* Number of unique alpha determinants 306
* Number of unique beta determinants 306
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.807434 s ] [ CPU TIME: 1692.365047 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.808575 s ] [ CPU TIME: 1692.444920 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.809861 s ] [ CPU TIME: 1692.534556 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.810664 s ] [ CPU TIME: 1692.590495 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.811019 s ] [ CPU TIME: 1692.615662 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) 0.2726089209318161E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -278.9250002276 0.023062 0.236E-01
2 -278.9769450958 0.038621 0.212E-02
3 -278.9778037261 0.038011 0.109E-03
4 -278.9779127608 0.038389 0.234E-05
5 -278.9779168002 0.038360 0.811E-07
6 -278.9779169379 0.038357 0.160E-08
7 -278.9779169408 0.038359 0.250E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.700432 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.848242 s ] [ CPU TIME: 1695.212957 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.700432 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.848646 s ] [ CPU TIME: 1695.242603 s ] <<<<< ..
* Energy of state 1 -278.9779169407916
* S^2 of state 1 0.3835897603387387E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.934311 s ] [ CPU TIME: 1700.386494 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.934698 s ] [ CPU TIME: 1700.414353 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 70
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9779169407916
.. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.943577 s ] [ CPU TIME: 1701.040724 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.943954 s ] [ CPU TIME: 1701.067889 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 70
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1915950179100036E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6292291605 0.363E-03 2.2779948870 0.2029070950 2.3408
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.698498 GB ] [ VIRT MEM : 8.061092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.940974 s ] [ CPU TIME: 1905.079973 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.698498 GB ] [ VIRT MEM : 8.061092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.941369 s ] [ CPU TIME: 1905.106733 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 70
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3248799383031965
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.97791694
# PT2 -0.65141918 0.00021990
# rPT2 -0.54153739 0.00018280
#
# E+PT2 -279.62933612 0.00021990
# E+rPT2 -279.51945433 0.00018280
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.835897603387387E-002
E = -278.977916940792
Variance = 2.27887871002496
PT norm = 0.450452118681369
PT2 = -0.651419179840050
rPT2 = -0.541537392007699
E+PT2 = -279.629336120632 +/- 2.198960935577890E-004
E+rPT2 = -279.519454332799 +/- 1.828038852758460E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.41353883173
Vee = 306.509436966458
Vecp = 0.000000000000000E+000
T = 278.818458370215
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5861 -279.62377029
-0.6220 -279.63302452
-0.6488 -279.64687493
-0.6718 -279.64841642
-0.6881 -279.64832079
-0.7004 -279.65206012
-0.7110 -279.66187121
=========== ===================
* Number of unique alpha determinants 545
* Number of unique beta determinants 545
.. >>>>> [ RES MEM : 1.698662 GB ] [ VIRT MEM : 8.061092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.043074 s ] [ CPU TIME: 1912.045662 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) 0.5129672586917877E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -278.9779234829 0.038370 0.260E-01
2 -279.0399535692 0.045555 0.196E-02
3 -279.0408716169 0.044238 0.998E-04
4 -279.0409815702 0.044830 0.286E-05
5 -279.0409863765 0.044820 0.132E-06
6 -279.0409866006 0.044804 0.491E-08
7 -279.0409866089 0.044805 0.125E-09
8 -279.0409866091 0.044805 0.257E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.702381 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.088647 s ] [ CPU TIME: 1915.265151 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.702381 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.089044 s ] [ CPU TIME: 1915.293684 s ] <<<<< ..
* Energy of state 1 -279.0409866090781
* S^2 of state 1 0.4480501053300166E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.702526 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.197830 s ] [ CPU TIME: 1921.074128 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.702526 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.198227 s ] [ CPU TIME: 1921.102131 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 88
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.0409866090781
.. >>>>> [ RES MEM : 1.702671 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.205660 s ] [ CPU TIME: 1921.627558 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.702671 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.206040 s ] [ CPU TIME: 1921.654869 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 88
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3302298188209533E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6080245172 0.313E-03 2.1018562309 0.1655407873 3.9920
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.719212 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.966443 s ] [ CPU TIME: 2243.065143 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.719212 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.966832 s ] [ CPU TIME: 2243.089667 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 88
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3993385808615530
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.04098661
# PT2 -0.56751177 0.00048662
# rPT2 -0.48684104 0.00041744
#
# E+PT2 -279.60849838 0.00048662
# E+rPT2 -279.52782765 0.00041744
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.480501053300166E-002
E = -279.040986609078
Variance = 2.10297865313494
PT norm = 0.407065598808335
PT2 = -0.567511772696789
rPT2 = -0.486841042664922
E+PT2 = -279.608498381775 +/- 4.866152315528057E-004
E+rPT2 = -279.527827651743 +/- 4.174437925402717E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.37452349792
Vee = 306.390269853048
Vecp = 0.000000000000000E+000
T = 278.835540481529
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5415 -279.60235685
-0.5861 -279.61096518
-0.6220 -279.61912830
-0.6488 -279.62939326
-0.6718 -279.63318273
-0.6881 -279.63507751
-0.7004 -279.63869894
=========== ===================
* Number of unique alpha determinants 989
* Number of unique beta determinants 989
.. >>>>> [ RES MEM : 1.719521 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.061725 s ] [ CPU TIME: 2249.209634 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) 0.9836398065090179E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.0409990235 0.044836 0.264E-01
2 -279.1098440917 0.047954 0.184E-02
3 -279.1108430203 0.046048 0.869E-04
4 -279.1109552841 0.046341 0.197E-05
5 -279.1109589139 0.046288 0.121E-06
6 -279.1109591174 0.046276 0.646E-08
7 -279.1109591292 0.046276 0.215E-09
8 -279.1109591297 0.046277 0.598E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.726444 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.132606 s ] [ CPU TIME: 2254.272855 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.726444 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.133005 s ] [ CPU TIME: 2254.302099 s ] <<<<< ..
* Energy of state 1 -279.1109591296537
* S^2 of state 1 0.4627710539344606E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.726456 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.311319 s ] [ CPU TIME: 2263.091610 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.726456 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.311713 s ] [ CPU TIME: 2263.120436 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1109591296537
.. >>>>> [ RES MEM : 1.726707 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.318430 s ] [ CPU TIME: 2263.602124 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.726707 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.318818 s ] [ CPU TIME: 2263.630344 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6074922680854798E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5942721143 0.114E-02 1.9168858863 0.1311200738 7.5042
10 -279.5927473373 0.673E-03 1.9091231771 0.1307909309 8.6121
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.775723 GB ] [ VIRT MEM : 8.139423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.437788 s ] [ CPU TIME: 2906.849200 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.775723 GB ] [ VIRT MEM : 8.139423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.438202 s ] [ CPU TIME: 2906.878541 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4803827283063504
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.11095913
# PT2 -0.48143942 0.00072568
# rPT2 -0.42578968 0.00064180
#
# E+PT2 -279.59239855 0.00072568
# E+rPT2 -279.53674881 0.00064180
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.627710539344606E-002
E = -279.110959129654
Variance = 1.90768598241566
PT norm = 0.361521400956763
PT2 = -0.481439420240340
rPT2 = -0.425789678619016
E+PT2 = -279.592398549894 +/- 7.256841304749587E-004
E+rPT2 = -279.536748808273 +/- 6.418020621153179E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.43356573993
Vee = 306.327702825111
Vecp = 0.000000000000000E+000
T = 278.887177230896
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4868 -279.59896751
-0.5415 -279.60040448
-0.5861 -279.60528301
-0.6220 -279.61100648
-0.6488 -279.61830247
-0.6718 -279.62204486
-0.6881 -279.62436342
=========== ===================
* Number of unique alpha determinants 1805
* Number of unique beta determinants 1805
.. >>>>> [ RES MEM : 1.776390 GB ] [ VIRT MEM : 8.139423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.710024 s ] [ CPU TIME: 2926.066820 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) 0.1903714984655380E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.1109822120 0.046270 0.255E-01
2 -279.1854372690 0.041846 0.189E-02
3 -279.1866100076 0.039904 0.891E-04
4 -279.1867443714 0.040112 0.206E-05
5 -279.1867487547 0.040074 0.125E-06
6 -279.1867490009 0.040060 0.738E-08
7 -279.1867490158 0.040061 0.306E-09
8 -279.1867490164 0.040062 0.108E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.788692 GB ] [ VIRT MEM : 8.148602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.854255 s ] [ CPU TIME: 2936.413529 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.784595 GB ] [ VIRT MEM : 8.140106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.855291 s ] [ CPU TIME: 2936.489431 s ] <<<<< ..
* Energy of state 1 -279.1867490164090
* S^2 of state 1 0.4006192342363785E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.786476 GB ] [ VIRT MEM : 8.140106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.167973 s ] [ CPU TIME: 2950.887630 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.786476 GB ] [ VIRT MEM : 8.140106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.168403 s ] [ CPU TIME: 2950.918590 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -279.1867490164090
.. >>>>> [ RES MEM : 1.786163 GB ] [ VIRT MEM : 8.136200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.177084 s ] [ CPU TIME: 2951.541487 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.786163 GB ] [ VIRT MEM : 8.136200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.177505 s ] [ CPU TIME: 2951.571877 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10619
* Number of fragmented tasks 379
* Number of threads for PT2 72
* Memory (Gb) 0.1162377774715424
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5863707011 0.241E-02 1.7069632061 0.1003570008 7.1807
7 -279.5856927179 0.820E-03 1.7046922130 0.1001630338 8.4877
9 -279.5856616654 0.640E-03 1.7037307872 0.1001899515 10.1566
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.907757 GB ] [ VIRT MEM : 8.245281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.952536 s ] [ CPU TIME: 3787.624889 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.907757 GB ] [ VIRT MEM : 8.245281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.952936 s ] [ CPU TIME: 3787.654416 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 0.5643092684326793
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.18674902
# PT2 -0.39872149 0.00053771
# rPT2 -0.36243625 0.00048878
#
# E+PT2 -279.58547051 0.00053771
# E+rPT2 -279.54918527 0.00048878
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.006192342363785E-002
E = -279.186749016409
Variance = 1.70356024245233
PT norm = 0.316409246043078
PT2 = -0.398721490983917
rPT2 = -0.362436253928958
E+PT2 = -279.585470507393 +/- 5.377126051001473E-004
E+rPT2 = -279.549185270338 +/- 4.887786254058219E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.48626600211
Vee = 306.246753068380
Vecp = 0.000000000000000E+000
T = 278.945037363055
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4258 -279.62033256
-0.4868 -279.61095348
-0.5415 -279.60789883
-0.5861 -279.60895839
-0.6220 -279.61177961
-0.6488 -279.61626151
-0.6718 -279.61889077
=========== ===================
* Number of unique alpha determinants 3294
* Number of unique beta determinants 3292
.. >>>>> [ RES MEM : 1.909130 GB ] [ VIRT MEM : 8.245281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.045562 s ] [ CPU TIME: 3794.258113 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) 0.3701620921492577E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.1867577060 0.040084 0.230E-01
2 -279.2604461204 0.030361 0.152E-02
3 -279.2615871093 0.029009 0.100E-03
4 -279.2617414060 0.029084 0.218E-05
5 -279.2617463990 0.029054 0.130E-06
6 -279.2617466630 0.029045 0.865E-08
7 -279.2617466801 0.029046 0.409E-09
8 -279.2617466810 0.029046 0.161E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.926952 GB ] [ VIRT MEM : 8.269073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.419150 s ] [ CPU TIME: 3821.088719 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.918823 GB ] [ VIRT MEM : 8.255203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.420764 s ] [ CPU TIME: 3821.205026 s ] <<<<< ..
* Energy of state 1 -279.2617466810188
* S^2 of state 1 0.2904594075341974E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.914280 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.843249 s ] [ CPU TIME: 3839.686855 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.914280 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.843691 s ] [ CPU TIME: 3839.719094 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -279.2617466810188
.. >>>>> [ RES MEM : 1.916435 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.856179 s ] [ CPU TIME: 3840.614996 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.916435 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.856609 s ] [ CPU TIME: 3840.646461 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21474
* Number of fragmented tasks 497
* Number of threads for PT2 72
* Memory (Gb) 0.2271781027317047
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5836626082 0.135E-02 1.4912687645 0.0742873502 9.7823
7 -279.5834673007 0.984E-03 1.4872953104 0.0743532594 11.0956
9 -279.5837297952 0.897E-03 1.4890858642 0.0743907001 13.2665
12 -279.5842025310 0.739E-03 1.4901520010 0.0745379685 15.2605
14 -279.5839289251 0.714E-03 1.4885803760 0.0744835699 16.5182
15 -279.5836617914 0.672E-03 1.4870895306 0.0744312208 17.6852
18 -279.5834459122 0.573E-03 1.4865366525 0.0743686365 19.2070
19 -279.5835105621 0.546E-03 1.4868523560 0.0743848539 20.2919
20 -279.5834852739 0.496E-03 1.4872157345 0.0743605574 21.3521
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.150005 GB ] [ VIRT MEM : 8.459446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.796882 s ] [ CPU TIME: 5402.684879 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.150005 GB ] [ VIRT MEM : 8.459446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.797328 s ] [ CPU TIME: 5402.716897 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 0.6452240817844120
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.26174668
# PT2 -0.32160284 0.00049082
# rPT2 -0.29935289 0.00045686
#
# E+PT2 -279.58334952 0.00049082
# E+rPT2 -279.56109957 0.00045686
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.904594075341974E-002
E = -279.261746681019
Variance = 1.48669775737192
PT norm = 0.272629501390634
PT2 = -0.321602843298662
rPT2 = -0.299352887612269
E+PT2 = -279.583349524317 +/- 4.908206477165742E-004
E+rPT2 = -279.561099568631 +/- 4.568634303311586E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.47296538427
Vee = 306.127972232326
Vecp = 0.000000000000000E+000
T = 278.975519916665
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3624 -279.61763713
-0.4258 -279.61883197
-0.4868 -279.61435186
-0.5415 -279.61172115
-0.5861 -279.61167427
-0.6220 -279.61311605
-0.6488 -279.61595347
=========== ===================
* Number of unique alpha determinants 5855
* Number of unique beta determinants 5860
.. >>>>> [ RES MEM : 2.153351 GB ] [ VIRT MEM : 8.459446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.996060 s ] [ CPU TIME: 5416.789407 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) 0.7175721600651741E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.2617500547 0.029043 0.189E-01
2 -279.3293275748 0.020762 0.994E-03
3 -279.3303692008 0.020025 0.119E-03
4 -279.3305286381 0.020138 0.266E-05
5 -279.3305349968 0.020127 0.180E-06
6 -279.3305353419 0.020122 0.892E-08
7 -279.3305353625 0.020122 0.422E-09
8 -279.3305353635 0.020123 0.215E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.189800 GB ] [ VIRT MEM : 8.510727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.090641 s ] [ CPU TIME: 5495.389429 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.173508 GB ] [ VIRT MEM : 8.482887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.093373 s ] [ CPU TIME: 5495.586434 s ] <<<<< ..
* Energy of state 1 -279.3305353634667
* S^2 of state 1 0.2012255715918299E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.157845 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.800654 s ] [ CPU TIME: 5525.623142 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.157845 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.801153 s ] [ CPU TIME: 5525.659500 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -279.3305353634667
.. >>>>> [ RES MEM : 2.158501 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.815280 s ] [ CPU TIME: 5526.673383 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.158501 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.815753 s ] [ CPU TIME: 5526.707674 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53206
* Number of fragmented tasks 10332
* Number of threads for PT2 72
* Memory (Gb) 0.4490587532520294
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5872212647 0.118E-02 1.2840390224 0.0546535127 11.2217
6 -279.5859088426 0.115E-02 1.2764354459 0.0544126483 13.1775
7 -279.5867670149 0.132E-02 1.2819826942 0.0545423837 14.9088
8 -279.5863564199 0.128E-02 1.2796194235 0.0544639470 18.9869
12 -279.5859874555 0.104E-02 1.2760396586 0.0544420281 22.5344
14 -279.5868211995 0.102E-02 1.2804857041 0.0546037727 23.9078
17 -279.5866036900 0.991E-03 1.2779145840 0.0546142079 25.7053
18 -279.5865754772 0.934E-03 1.2778771870 0.0546039153 26.9134
19 -279.5864939589 0.887E-03 1.2771774954 0.0545932007 28.2459
20 -279.5861510180 0.865E-03 1.2754618596 0.0545194397 29.6050
22 -279.5860322838 0.790E-03 1.2747150914 0.0544984792 31.0902
24 -279.5861316398 0.756E-03 1.2759700372 0.0544891375 32.6995
26 -279.5861533415 0.671E-03 1.2764743760 0.0544813894 34.2167
27 -279.5861895891 0.647E-03 1.2766916519 0.0544881229 35.5216
28 -279.5862167863 0.624E-03 1.2770793852 0.0544850933 37.1255
30 -279.5862727792 0.584E-03 1.2770554683 0.0545101742 39.7005
32 -279.5862521108 0.525E-03 1.2769524883 0.0545054054 41.4100
34 -279.5860842602 0.450E-03 1.2767181196 0.0544494874 43.8247
36 -279.5861624248 0.430E-03 1.2772751904 0.0544585609 45.2180
38 -279.5862100329 0.412E-03 1.2774879219 0.0544688898 46.8226
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.406380 GB ] [ VIRT MEM : 8.657780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.033175 s ] [ CPU TIME: 8892.866527 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.406380 GB ] [ VIRT MEM : 8.657780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.033691 s ] [ CPU TIME: 8892.903948 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 0.7166386093848195
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.33053536
# PT2 -0.25567467 0.00041187
# rPT2 -0.24246772 0.00039060
#
# E+PT2 -279.58621003 0.00041187
# E+rPT2 -279.57300309 0.00039060
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.012255715918299E-002
E = -279.330535363467
Variance = 1.27748792192917
PT norm = 0.233385710390273
PT2 = -0.255674669408428
rPT2 = -0.242467721786877
E+PT2 = -279.586210032875 +/- 4.118715008947714E-004
E+rPT2 = -279.573003085254 +/- 3.905961616063200E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.45814117316
Vee = 306.024372808568
Vecp = 0.000000000000000E+000
T = 278.995506446861
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2994 -279.62374072
-0.3624 -279.62088511
-0.4258 -279.62043326
-0.4868 -279.61729691
-0.5415 -279.61501096
-0.5861 -279.61447849
-0.6220 -279.61514174
=========== ===================
* Number of unique alpha determinants 10720
* Number of unique beta determinants 10725
.. >>>>> [ RES MEM : 2.411583 GB ] [ VIRT MEM : 8.657780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.514489 s ] [ CPU TIME: 8927.250257 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) 0.1404504701495171
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.3305392910 0.020122 0.140E-01
2 -279.3854308021 0.012055 0.573E-03
3 -279.3863488156 0.011700 0.115E-03
4 -279.3864753657 0.011802 0.327E-05
5 -279.3864832224 0.011807 0.233E-06
6 -279.3864837136 0.011805 0.126E-07
7 -279.3864837451 0.011805 0.599E-09
8 -279.3864837468 0.011805 0.275E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.480923 GB ] [ VIRT MEM : 8.760330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.938976 s ] [ CPU TIME: 9173.187291 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.447948 GB ] [ VIRT MEM : 8.704659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.943909 s ] [ CPU TIME: 9173.542161 s ] <<<<< ..
* Energy of state 1 -279.3864837468049
* S^2 of state 1 0.1180485866464908E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.415768 GB ] [ VIRT MEM : 8.667545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.480221 s ] [ CPU TIME: 9231.965833 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.415768 GB ] [ VIRT MEM : 8.667545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.480806 s ] [ CPU TIME: 9232.009244 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -279.3864837468049
.. >>>>> [ RES MEM : 2.425571 GB ] [ VIRT MEM : 8.677334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.509802 s ] [ CPU TIME: 9234.091077 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.425571 GB ] [ VIRT MEM : 8.677334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.510388 s ] [ CPU TIME: 9234.133278 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 116290
* Number of fragmented tasks 14911
* Number of threads for PT2 72
* Memory (Gb) 0.8928200542926789
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5900758187 0.751E-03 1.0901075971 0.0403720385 14.5944
4 -279.5915999344 0.174E-02 1.1012460836 0.0405815377 18.0373
5 -279.5908802184 0.132E-02 1.0978545941 0.0404272983 19.9741
6 -279.5907929229 0.107E-02 1.0978975048 0.0403886093 22.3679
7 -279.5909096049 0.902E-03 1.1003927926 0.0403631654 24.9433
8 -279.5901594404 0.116E-02 1.0956684215 0.0402362391 27.4888
9 -279.5895439643 0.120E-02 1.0926542482 0.0400992294 29.6811
11 -279.5891300386 0.105E-02 1.0900280957 0.0400155023 30.7852
12 -279.5894918192 0.102E-02 1.0923574071 0.0400797832 33.9853
14 -279.5897711207 0.985E-03 1.0942526258 0.0401217886 38.8535
15 -279.5897870545 0.916E-03 1.0947903597 0.0401035577 43.5457
19 -279.5896384594 0.820E-03 1.0924432872 0.0401176382 45.9990
20 -279.5897481401 0.786E-03 1.0933701698 0.0401347569 51.3039
24 -279.5895370243 0.705E-03 1.0925325592 0.0400793589 53.2398
27 -279.5893917743 0.636E-03 1.0919901500 0.0400422536 57.0393
28 -279.5897768838 0.630E-03 1.0947246563 0.0400913535 58.8492
29 -279.5897012063 0.612E-03 1.0941716529 0.0400793255 61.7886
30 -279.5896891697 0.591E-03 1.0941813875 0.0400749775 63.2754
32 -279.5896749319 0.552E-03 1.0945253560 0.0400578616 66.5494
33 -279.5899228578 0.591E-03 1.0962685594 0.0400938604 67.8455
34 -279.5898878345 0.574E-03 1.0960851008 0.0400884625 69.8194
35 -279.5899551636 0.517E-03 1.0966497565 0.0400961934 70.9451
37 -279.5899870612 0.492E-03 1.0965399918 0.0401139881 73.8234
39 -279.5899821072 0.467E-03 1.0963358306 0.0401205069 75.5693
40 -279.5898743422 0.469E-03 1.0962480358 0.0400856217 77.1960
41 -279.5898741779 0.457E-03 1.0961467777 0.0400879444 79.0503
42 -279.5899372016 0.450E-03 1.0964958699 0.0400995401 80.6712
43 -279.5899805592 0.442E-03 1.0967162304 0.0401063388 82.1094
45 -279.5901364838 0.408E-03 1.0976461467 0.0401334688 84.8513
47 -279.5900583753 0.394E-03 1.0970381363 0.0401245954 87.0571
48 -279.5900221199 0.374E-03 1.0968934088 0.0401133072 88.0977
50 -279.5898910198 0.371E-03 1.0960885499 0.0400893564 90.4505
51 -279.5899792036 0.392E-03 1.0967846330 0.0401004238 92.6029
53 -279.5899325486 0.378E-03 1.0963746576 0.0400951872 94.2540
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.167484 GB ] [ VIRT MEM : 9.315357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.094850 s ] [ CPU TIME: 15983.791521 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.167484 GB ] [ VIRT MEM : 9.315357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.095419 s ] [ CPU TIME: 15983.831636 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 0.7738058944799718
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.38648375
# PT2 -0.20344880 0.00037834
# rPT2 -0.19560594 0.00036375
#
# E+PT2 -279.58993255 0.00037834
# E+rPT2 -279.58208969 0.00036375
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.180485866464908E-002
E = -279.386483746805
Variance = 1.09637465758128
PT norm = 0.200237826718919
PT2 = -0.203448801824554
rPT2 = -0.195605944839187
E+PT2 = -279.589932548629 +/- 3.783396570891838E-004
E+rPT2 = -279.582089691644 +/- 3.637548387180132E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.43118920671
Vee = 305.923742712078
Vecp = 0.000000000000000E+000
T = 279.013236193560
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2425 -279.62001813
-0.2994 -279.62185627
-0.3624 -279.62089296
-0.4258 -279.62060364
-0.4868 -279.61845997
-0.5415 -279.61666973
-0.5861 -279.61607456
=========== ===================
* Number of unique beta determinants 21573
* Number of unique alpha determinants 21589
.. >>>>> [ RES MEM : 3.164177 GB ] [ VIRT MEM : 9.308666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.861493 s ] [ CPU TIME: 16110.127052 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) 0.2811869904398918
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.3864839599 0.011805 0.858E-02
2 -279.4226751931 0.005386 0.319E-03
3 -279.4234806573 0.005175 0.542E-04
4 -279.4235490493 0.005207 0.552E-05
5 -279.4235587796 0.005216 0.932E-06
6 -279.4235602394 0.005218 0.610E-07
7 -279.4235604091 0.005220 0.472E-08
8 -279.4235604217 0.005220 0.296E-09
9 -279.4235604225 0.005220 0.213E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 9.520245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.215811 s ] [ CPU TIME: 17199.906327 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.283386 GB ] [ VIRT MEM : 9.409397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.225931 s ] [ CPU TIME: 17200.633901 s ] <<<<< ..
* Energy of state 1 -279.4235604225310
* S^2 of state 1 0.5220216533483418E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.213596 GB ] [ VIRT MEM : 9.335663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.849044 s ] [ CPU TIME: 17274.831815 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.213596 GB ] [ VIRT MEM : 9.335663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.849855 s ] [ CPU TIME: 17274.890270 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -279.4235604225310
.. >>>>> [ RES MEM : 3.229992 GB ] [ VIRT MEM : 9.353191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.906062 s ] [ CPU TIME: 17278.926602 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.229992 GB ] [ VIRT MEM : 9.353191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.906843 s ] [ CPU TIME: 17278.983033 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 231569
* Number of fragmented tasks 18984
* Number of threads for PT2 72
* Memory (Gb) 1.780342656373978
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5938307786 0.236E-02 0.9792552806 0.0314084449 28.2349
4 -279.5939571466 0.159E-02 0.9751264589 0.0315708285 35.4598
5 -279.5939784990 0.128E-02 0.9731139512 0.0316471420 39.6308
7 -279.5945153071 0.949E-03 0.9764890717 0.0317260036 56.4157
12 -279.5943254434 0.570E-03 0.9737610976 0.0317429794 60.8932
13 -279.5941558474 0.551E-03 0.9736694300 0.0316839789 62.5637
14 -279.5938442384 0.600E-03 0.9718623662 0.0316205993 65.5815
15 -279.5941084748 0.562E-03 0.9736867892 0.0316556557 70.1567
17 -279.5939285798 0.533E-03 0.9725383310 0.0316164567 72.1837
18 -279.5936537297 0.574E-03 0.9708642089 0.0315680116 76.6727
19 -279.5940036664 0.548E-03 0.9730968291 0.0316212718 80.2845
20 -279.5939745634 0.521E-03 0.9727585876 0.0316235598 88.5447
23 -279.5937653612 0.470E-03 0.9708593368 0.0316039516 92.2177
24 -279.5939075684 0.472E-03 0.9714956672 0.0316308002 94.0487
25 -279.5939004880 0.458E-03 0.9711538956 0.0316411614 96.8928
26 -279.5940612621 0.469E-03 0.9725084747 0.0316576593 98.0368
27 -279.5943453286 0.535E-03 0.9744127582 0.0317023161 100.9951
28 -279.5944766088 0.532E-03 0.9746258429 0.0317397422 104.3926
29 -279.5944551806 0.514E-03 0.9746113997 0.0317298216 111.2454
30 -279.5945685172 0.509E-03 0.9745379126 0.0317711028 112.8576
31 -279.5945590620 0.508E-03 0.9745952715 0.0317700178 114.4826
33 -279.5946848191 0.484E-03 0.9747518402 0.0318100064 118.5178
34 -279.5946946989 0.460E-03 0.9744640069 0.0318218228 123.4877
35 -279.5946996491 0.446E-03 0.9745320412 0.0318217989 124.4977
36 -279.5946927236 0.434E-03 0.9746335743 0.0318163007 127.3278
39 -279.5948975704 0.400E-03 0.9762664260 0.0318395379 133.8207
40 -279.5948449455 0.394E-03 0.9760420752 0.0318254811 135.9849
41 -279.5948784211 0.385E-03 0.9763199778 0.0318295125 139.2587
42 -279.5947342130 0.411E-03 0.9751717080 0.0318156797 142.7073
43 -279.5946670620 0.407E-03 0.9749079428 0.0318020589 149.4937
47 -279.5947361459 0.375E-03 0.9750734703 0.0318209077 152.4868
48 -279.5947352466 0.368E-03 0.9746871316 0.0318308703 153.5848
49 -279.5946604505 0.368E-03 0.9742470784 0.0318194667 155.7217
50 -279.5946926034 0.349E-03 0.9744843958 0.0318228779 157.2540
51 -279.5947379173 0.345E-03 0.9748229767 0.0318304175 161.9367
54 -279.5948641906 0.345E-03 0.9755856598 0.0318545979 163.9027
55 -279.5948311114 0.340E-03 0.9752211987 0.0318524176 167.3337
56 -279.5948418058 0.334E-03 0.9752440634 0.0318557762 168.8825
60 -279.5948881647 0.316E-03 0.9752094290 0.0318699006 174.3606
62 -279.5948548070 0.301E-03 0.9748972721 0.0318700553 177.4339
63 -279.5948852997 0.298E-03 0.9749264100 0.0318797375 181.5745
67 -279.5948238344 0.282E-03 0.9750450811 0.0318561874 183.7007
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.073219 GB ] [ VIRT MEM : 9.866802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.317279 s ] [ CPU TIME: 30458.373931 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.073219 GB ] [ VIRT MEM : 9.866802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.318052 s ] [ CPU TIME: 30458.430061 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 0.8097683020286146
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.42356042
# PT2 -0.17119406 0.00028654
# rPT2 -0.16591095 0.00027769
#
# E+PT2 -279.59475448 0.00028654
# E+rPT2 -279.58947138 0.00027769
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.220216533483418E-003
E = -279.423560422531
Variance = 0.974714448735157
PT norm = 0.178446130211401
PT2 = -0.171194059124956
rPT2 = -0.165910953097077
E+PT2 = -279.594754481656 +/- 2.865360932569253E-004
E+rPT2 = -279.589471375628 +/- 2.776934934072109E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.43072034578
Vee = 305.862748656053
Vecp = 0.000000000000000E+000
T = 279.036684712927
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1956 -279.63071410
-0.2425 -279.62444522
-0.2994 -279.62378648
-0.3624 -279.62250385
-0.4258 -279.62190896
-0.4868 -279.62006897
-0.5415 -279.61847562
=========== ===================
* Number of unique beta determinants 44617
* Number of unique alpha determinants 44442
.. >>>>> [ RES MEM : 4.152969 GB ] [ VIRT MEM : 9.943489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.794909 s ] [ CPU TIME: 30851.519130 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) 0.5665004327893257
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4235605437 0.005220 0.410E-02
2 -279.4412235143 0.003081 0.403E-03
3 -279.4419696009 0.003130 0.641E-04
4 -279.4421214498 0.003268 0.214E-04
5 -279.4421579080 0.003321 0.414E-05
6 -279.4421646209 0.003335 0.179E-06
7 -279.4421651593 0.003327 0.204E-07
8 -279.4421652086 0.003326 0.186E-08
9 -279.4421652137 0.003325 0.181E-09
10 -279.4421652142 0.003324 0.146E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.021103 GB ] [ VIRT MEM : 9.873016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.384621 s ] [ CPU TIME: 34578.661789 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.713554 GB ] [ VIRT MEM : 9.505329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.462774 s ] [ CPU TIME: 34584.275332 s ] <<<<< ..
* Energy of state 1 -279.4421652141673
* S^2 of state 1 0.3324448676679820E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.715435 GB ] [ VIRT MEM : 9.504234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.686948 s ] [ CPU TIME: 34698.077052 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.715435 GB ] [ VIRT MEM : 9.504234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.688161 s ] [ CPU TIME: 34698.164381 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -279.4421652141673
.. >>>>> [ RES MEM : 3.754456 GB ] [ VIRT MEM : 9.544281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.810900 s ] [ CPU TIME: 34706.979245 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.754456 GB ] [ VIRT MEM : 9.544281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.812045 s ] [ CPU TIME: 34707.061882 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 439424
* Number of fragmented tasks 21685
* Number of threads for PT2 72
* Memory (Gb) 3.555387860536575
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5979987869 0.198E-02 0.9172408366 0.0279243049 58.9889
4 -279.5968333980 0.184E-02 0.9085595272 0.0277667923 67.4013
5 -279.5966251476 0.124E-02 0.9082852762 0.0277116601 71.1095
6 -279.5977563587 0.156E-02 0.9174575272 0.0278569688 85.7532
7 -279.5985319900 0.154E-02 0.9219416634 0.0279959812 88.7615
8 -279.5982230231 0.140E-02 0.9205706036 0.0279212648 109.0151
9 -279.5981402728 0.123E-02 0.9195487641 0.0279318947 111.8758
11 -279.5981716493 0.109E-02 0.9184917693 0.0279832011 115.1208
14 -279.5980318990 0.988E-03 0.9168847595 0.0279766601 131.0136
17 -279.5977204174 0.835E-03 0.9146045888 0.0279473970 138.9306
19 -279.5974134887 0.833E-03 0.9128703342 0.0278852121 149.6065
20 -279.5975054544 0.795E-03 0.9133908127 0.0279012313 158.9985
22 -279.5972350322 0.747E-03 0.9124150264 0.0278355900 164.2215
26 -279.5968540290 0.659E-03 0.9089534909 0.0277997163 166.3416
27 -279.5971045555 0.682E-03 0.9101795755 0.0278514685 185.9068
28 -279.5973892842 0.717E-03 0.9119449595 0.0278950439 188.3558
30 -279.5978104746 0.751E-03 0.9146107210 0.0279704122 208.2327
33 -279.5978714338 0.700E-03 0.9151487804 0.0279731448 213.4145
34 -279.5981959542 0.692E-03 0.9172393386 0.0280273485 219.1811
35 -279.5982892112 0.678E-03 0.9176774285 0.0280452682 221.7957
36 -279.5981451138 0.675E-03 0.9167357851 0.0280243621 239.1215
41 -279.5981766266 0.607E-03 0.9162678793 0.0280524856 240.1415
42 -279.5980554340 0.601E-03 0.9154622243 0.0280337995 252.7060
44 -279.5981008730 0.582E-03 0.9158192243 0.0280389043 266.0918
48 -279.5981090304 0.514E-03 0.9158441036 0.0280393699 272.3443
49 -279.5980940300 0.504E-03 0.9156168609 0.0280399025 274.6446
50 -279.5981966710 0.513E-03 0.9161508560 0.0280588862 278.3515
52 -279.5981074462 0.497E-03 0.9156754254 0.0280398818 284.1706
53 -279.5980580738 0.486E-03 0.9155517933 0.0280268006 289.8639
54 -279.5980534061 0.477E-03 0.9155680174 0.0280262209 292.0088
58 -279.5980050260 0.456E-03 0.9152397798 0.0280184986 293.8075
59 -279.5979367316 0.454E-03 0.9146630030 0.0280108619 299.0686
60 -279.5979478337 0.434E-03 0.9149617009 0.0280037602 310.9117
62 -279.5979686168 0.424E-03 0.9151059439 0.0280054019 313.0485
63 -279.5979400510 0.418E-03 0.9148885008 0.0280011778 318.8585
67 -279.5978841931 0.397E-03 0.9145116320 0.0279919210 323.0416
70 -279.5979594604 0.374E-03 0.9148508949 0.0280083036 324.8856
71 -279.5979381794 0.370E-03 0.9147346294 0.0280038641 335.6034
74 -279.5980224427 0.360E-03 0.9156394698 0.0280083663 342.9598
75 -279.5980317775 0.355E-03 0.9156008707 0.0280121819 344.4177
77 -279.5980170193 0.353E-03 0.9157426448 0.0280041760 355.7900
80 -279.5979783391 0.341E-03 0.9154347747 0.0279997449 357.3225
82 -279.5980228965 0.342E-03 0.9155221533 0.0280122346 363.5064
85 -279.5980939155 0.329E-03 0.9160878965 0.0280211285 369.6575
86 -279.5980667213 0.326E-03 0.9159550281 0.0280156326 373.6105
87 -279.5981535357 0.334E-03 0.9164760009 0.0280307260 378.5239
89 -279.5981005999 0.328E-03 0.9161355415 0.0280217793 383.3905
91 -279.5980638072 0.328E-03 0.9156958057 0.0280211280 390.0456
93 -279.5981468444 0.318E-03 0.9162958347 0.0280327901 392.3386
94 -279.5981435444 0.315E-03 0.9162758677 0.0280326835 394.5886
96 -279.5981238067 0.311E-03 0.9161005053 0.0280307034 400.6646
97 -279.5981027411 0.309E-03 0.9159021736 0.0280286287 402.0995
98 -279.5981028616 0.305E-03 0.9158464702 0.0280299435 407.4771
103 -279.5981268169 0.298E-03 0.9159473831 0.0280347006 417.0222
105 -279.5981103698 0.291E-03 0.9158373302 0.0280323835 424.4338
112 -279.5980521153 0.281E-03 0.9155587947 0.0280205841 429.9496
113 -279.5980727022 0.279E-03 0.9157468322 0.0280226602 431.2185
114 -279.5980734814 0.277E-03 0.9158266045 0.0280209916 437.6453
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.204010 GB ] [ VIRT MEM : 9.585445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 940.697503 s ] [ CPU TIME: 66095.620257 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.204010 GB ] [ VIRT MEM : 9.585445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 940.698643 s ] [ CPU TIME: 66095.702561 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 0.8269733382524674
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44216521
# PT2 -0.15590827 0.00027657
# rPT2 -0.15165864 0.00026903
#
# E+PT2 -279.59807348 0.00027657
# E+rPT2 -279.59382386 0.00026903
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.324448676679820E-003
E = -279.442165214167
Variance = 0.915826604478772
PT norm = 0.167394717884472
PT2 = -0.155908267245545
rPT2 = -0.151658641723442
E+PT2 = -279.598073481413 +/- 2.765665628101691E-004
E+rPT2 = -279.593823855891 +/- 2.690281279045504E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.42379851545
Vee = 305.820737347912
Vecp = 0.000000000000000E+000
T = 279.053169399106
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1659 -279.64013854
-0.1956 -279.63365609
-0.2425 -279.62736897
-0.2994 -279.62574326
-0.3624 -279.62416946
-0.4258 -279.62333692
-0.4868 -279.62160549
=========== ===================
* Number of unique beta determinants 88063
* Number of unique alpha determinants 87340
.. >>>>> [ RES MEM : 4.337448 GB ] [ VIRT MEM : 9.714420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 955.154062 s ] [ CPU TIME: 67132.578174 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) 1.129416972398758
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4421652334 0.003324 0.160E-02
2 -279.4492515772 0.003308 0.243E-03
3 -279.4496248693 0.003428 0.557E-04
4 -279.4497611996 0.003573 0.219E-04
5 -279.4498086549 0.003637 0.144E-05
6 -279.4498132241 0.003640 0.155E-06
7 -279.4498137454 0.003628 0.285E-07
8 -279.4498138146 0.003622 0.401E-08
9 -279.4498138257 0.003621 0.775E-09
10 -279.4498138275 0.003620 0.102E-09
11 -279.4498138278 0.003620 0.144E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.961842 GB ] [ VIRT MEM : 10.428471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1108.964511 s ] [ CPU TIME: 77971.179345 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.317326 GB ] [ VIRT MEM : 9.694572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1109.042908 s ] [ CPU TIME: 77976.810366 s ] <<<<< ..
* Energy of state 1 -279.4498138277677
* S^2 of state 1 0.3620172347038788E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.315243 GB ] [ VIRT MEM : 9.689678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1117.438971 s ] [ CPU TIME: 78132.557517 s ] <<<<< ..
* Number of generators 655355
.. >>>>> [ RES MEM : 4.315243 GB ] [ VIRT MEM : 9.689678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1117.440937 s ] [ CPU TIME: 78132.699016 s ] <<<<< ..
* Number of selectors 655355
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -279.4498138277677
.. >>>>> [ RES MEM : 4.373173 GB ] [ VIRT MEM : 9.748276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1117.753127 s ] [ CPU TIME: 78155.001431 s ] <<<<< ..
* Number of generators 655355
.. >>>>> [ RES MEM : 4.373173 GB ] [ VIRT MEM : 9.748276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1117.755024 s ] [ CPU TIME: 78155.138123 s ] <<<<< ..
* Number of selectors 655355
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 871374
* Number of fragmented tasks 23237
* Number of threads for PT2 72
* Memory (Gb) 7.105514909513294
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5995889110 0.340E-02 0.8972692241 0.0263885941 110.2623
4 -279.5999538685 0.231E-02 0.8971868020 0.0265005258 119.9108
5 -279.6004515279 0.199E-02 0.9010609941 0.0265691616 139.2183
6 -279.6000438897 0.166E-02 0.8967997878 0.0265425876 160.9493
7 -279.5997840503 0.141E-02 0.8933255232 0.0265622212 171.1603
8 -279.6000871254 0.128E-02 0.8957606654 0.0265930639 178.7893
9 -279.5998680340 0.115E-02 0.8947320970 0.0265411457 192.5668
11 -279.6000701852 0.103E-02 0.8959862978 0.0266064503 197.5936
12 -279.6002832832 0.960E-03 0.8967317626 0.0266563361 202.5533
13 -279.5996889505 0.107E-02 0.8936788810 0.0265373648 212.6500
14 -279.5997627499 0.992E-03 0.8942532247 0.0265446500 236.1153
15 -279.5997393545 0.922E-03 0.8939080922 0.0265439452 241.8953
18 -279.5995788921 0.752E-03 0.8929352148 0.0265125702 254.2753
20 -279.5992835388 0.696E-03 0.8916127471 0.0264408247 278.4963
21 -279.5991767423 0.670E-03 0.8912166048 0.0264156722 289.1563
24 -279.5990468172 0.628E-03 0.8908058392 0.0263827504 301.9913
26 -279.5990144643 0.579E-03 0.8906271342 0.0263727458 308.4683
27 -279.5991742830 0.580E-03 0.8913746990 0.0264058858 318.1933
28 -279.5990414131 0.574E-03 0.8895914028 0.0264111018 321.9563
29 -279.5988101926 0.601E-03 0.8877726937 0.0263805039 331.1387
30 -279.5987777104 0.581E-03 0.8875283312 0.0263765504 365.9153
32 -279.5987488895 0.530E-03 0.8883549236 0.0263377841 396.8303
34 -279.5984580144 0.547E-03 0.8861844837 0.0262991905 409.3783
39 -279.5987763994 0.497E-03 0.8875452053 0.0263713200 411.6973
40 -279.5987662642 0.484E-03 0.8875053049 0.0263682993 420.8256
41 -279.5987941012 0.461E-03 0.8877576668 0.0263698426 439.2624
42 -279.5988465204 0.453E-03 0.8881741650 0.0263754520 447.7185
43 -279.5989658430 0.458E-03 0.8888522452 0.0263984166 461.9952
45 -279.5989544576 0.444E-03 0.8883094276 0.0264080160 463.0137
49 -279.5993096930 0.431E-03 0.8908102898 0.0264569777 472.3093
50 -279.5992635663 0.424E-03 0.8906210700 0.0264467202 477.6783
51 -279.5993151841 0.419E-03 0.8908412470 0.0264562705 505.6103
54 -279.5993839705 0.400E-03 0.8910544504 0.0264714380 513.9864
58 -279.5993125537 0.396E-03 0.8908621050 0.0264574659 534.8966
60 -279.5993247316 0.383E-03 0.8908780775 0.0264608887 538.0663
63 -279.5993828503 0.381E-03 0.8910154408 0.0264769647 561.5076
68 -279.5994375411 0.366E-03 0.8914766195 0.0264829655 573.2192
71 -279.5992854549 0.357E-03 0.8901579175 0.0264674727 586.8844
74 -279.5992828444 0.347E-03 0.8901261755 0.0264683086 596.5103
77 -279.5991625336 0.332E-03 0.8893860653 0.0264479655 621.4233
81 -279.5991941404 0.321E-03 0.8896498235 0.0264529701 634.6543
84 -279.5991726624 0.316E-03 0.8899169094 0.0264370288 649.9609
87 -279.5992390363 0.309E-03 0.8902118903 0.0264498870 661.3593
90 -279.5992453431 0.300E-03 0.8903040658 0.0264490334 675.7053
91 -279.5992397959 0.297E-03 0.8901939371 0.0264494348 683.1848
92 -279.5992139356 0.294E-03 0.8900465145 0.0264457198 686.1642
96 -279.5993580315 0.299E-03 0.8910196459 0.0264677418 690.4155
97 -279.5993407021 0.297E-03 0.8909646301 0.0264633379 692.5955
98 -279.5993084104 0.295E-03 0.8907533731 0.0264583118 709.8456
103 -279.5992598596 0.286E-03 0.8904273311 0.0264512154 713.3102
104 -279.5992529262 0.283E-03 0.8904202889 0.0264496685 751.7662
110 -279.5993095330 0.270E-03 0.8908318312 0.0264586897 755.8023
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.116932 GB ] [ VIRT MEM : 10.155972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1876.140038 s ] [ CPU TIME: 132408.747875 s ] <<<<< ..
* Number of generators 655355
.. >>>>> [ RES MEM : 5.116932 GB ] [ VIRT MEM : 10.155972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1876.141944 s ] [ CPU TIME: 132408.883168 s ] <<<<< ..
* Number of selectors 655355
* 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 0.8341594266829816
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44981383
# PT2 -0.14948165 0.00026576
# rPT2 -0.14562839 0.00025891
#
# E+PT2 -279.59929548 0.00026576
# E+rPT2 -279.59544222 0.00025891
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.620172347038788E-003
E = -279.449813827768
Variance = 0.890618884810152
PT norm = 0.162663741841485
PT2 = -0.149481647270707
rPT2 = -0.145628393817030
E+PT2 = -279.599295475038 +/- 2.657597841296713E-004
E+rPT2 = -279.595442221585 +/- 2.589091785553839E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.41919993419
Vee = 305.798575737092
Vecp = 0.000000000000000E+000
T = 279.063083815065
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1517 -279.63452519
-0.1659 -279.63867096
-0.1956 -279.63427337
-0.2425 -279.62860917
-0.2994 -279.62677219
-0.3624 -279.62514710
-0.4258 -279.62423922
=========== ===================
* Number of unique beta determinants 171815
* Number of unique alpha determinants 168166
.. >>>>> [ RES MEM : 5.153214 GB ] [ VIRT MEM : 10.256706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1910.030407 s ] [ CPU TIME: 134812.426795 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) 2.245974004268646
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4498138367 0.003620 0.784E-03
2 -279.4532819784 0.004132 0.771E-04
3 -279.4534007510 0.004262 0.166E-04
4 -279.4534329532 0.004415 0.423E-05
5 -279.4534426191 0.004515 0.644E-06
6 -279.4534441957 0.004531 0.114E-06
7 -279.4534444418 0.004532 0.185E-07
8 -279.4534444971 0.004529 0.359E-08
9 -279.4534445063 0.004528 0.438E-09
10 -279.4534445076 0.004527 0.890E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.815254 GB ] [ VIRT MEM : 11.149887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2234.260395 s ] [ CPU TIME: 157453.169563 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.584927 GB ] [ VIRT MEM : 9.683567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2234.405647 s ] [ CPU TIME: 157458.812632 s ] <<<<< ..
* Energy of state 1 -279.4534445076283
* S^2 of state 1 0.4526900476408840E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.600086 GB ] [ VIRT MEM : 9.698250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2251.674484 s ] [ CPU TIME: 157727.125640 s ] <<<<< ..
* Number of generators 1310600
.. >>>>> [ RES MEM : 4.600086 GB ] [ VIRT MEM : 9.698250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2251.677771 s ] [ CPU TIME: 157727.361968 s ] <<<<< ..
* Number of selectors 1310600
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -279.4534445076283
.. >>>>> [ RES MEM : 4.770584 GB ] [ VIRT MEM : 9.869179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2252.400282 s ] [ CPU TIME: 157778.674762 s ] <<<<< ..
* Number of generators 1310600
.. >>>>> [ RES MEM : 4.770584 GB ] [ VIRT MEM : 9.869179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2252.403513 s ] [ CPU TIME: 157778.907141 s ] <<<<< ..
* Number of selectors 1310600
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1662378
* Number of fragmented tasks 23949
* Number of threads for PT2 72
* Memory (Gb) 14.20576616376638
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6021078766 0.331E-02 0.8914709971 0.0261507091 226.2312
4 -279.6028950079 0.238E-02 0.8923768448 0.0263873599 243.0181
5 -279.6022330007 0.185E-02 0.8912475435 0.0261823577 283.0451
6 -279.6019859959 0.151E-02 0.8927867058 0.0260836917 298.9152
7 -279.6018639559 0.127E-02 0.8911659245 0.0260825670 326.2992
8 -279.6013474391 0.124E-02 0.8873670050 0.0259981779 380.5052
13 -279.6006776895 0.898E-03 0.8816576259 0.0259138002 432.2762
15 -279.6004828588 0.812E-03 0.8804937493 0.0258778398 452.0461
18 -279.6003105884 0.743E-03 0.8785435993 0.0258677064 467.4802
19 -279.6002654736 0.704E-03 0.8789800029 0.0258390831 511.3874
20 -279.6004882141 0.747E-03 0.8810449347 0.0258520848 539.5388
23 -279.6002691948 0.676E-03 0.8788360534 0.0258371739 570.1981
24 -279.6007249865 0.794E-03 0.8819284138 0.0259057921 573.0149
25 -279.6007577622 0.762E-03 0.8818196232 0.0259167311 605.6852
26 -279.6007319846 0.724E-03 0.8819575676 0.0259018500 616.4979
28 -279.6005306627 0.688E-03 0.8802406307 0.0258854896 644.8761
29 -279.6007562928 0.702E-03 0.8817700739 0.0259216899 653.9521
30 -279.6008441078 0.683E-03 0.8821400149 0.0259418437 707.0002
32 -279.6006458561 0.659E-03 0.8803456144 0.0259306239 712.9321
33 -279.6008049831 0.659E-03 0.8810466639 0.0259667720 719.4390
34 -279.6006626870 0.655E-03 0.8798039725 0.0259528193 735.6047
35 -279.6008144324 0.654E-03 0.8807125459 0.0259781632 760.2370
36 -279.6007021030 0.625E-03 0.8802062003 0.0259532723 787.9238
39 -279.6005062690 0.605E-03 0.8787753775 0.0259289432 820.4501
43 -279.6001035522 0.588E-03 0.8763448522 0.0258588044 882.4391
47 -279.6000677083 0.538E-03 0.8761191805 0.0258512615 906.4802
49 -279.6001006577 0.516E-03 0.8761693685 0.0258601369 929.3556
51 -279.6002505885 0.517E-03 0.8768306016 0.0258907095 965.2272
58 -279.6007155954 0.484E-03 0.8806036491 0.0259435551 1020.3791
63 -279.6005583308 0.463E-03 0.8795130728 0.0259199342 1032.8692
67 -279.6003809281 0.445E-03 0.8781956205 0.0258974056 1062.4961
68 -279.6003420798 0.430E-03 0.8777853866 0.0258958798 1081.5161
73 -279.6002515822 0.421E-03 0.8772272970 0.0258830019 1141.0217
78 -279.6003084010 0.398E-03 0.8776988629 0.0258892111 1186.4522
83 -279.6001863595 0.383E-03 0.8769235988 0.0258680710 1193.3881
84 -279.6001609509 0.371E-03 0.8766231559 0.0258671337 1207.8021
89 -279.6000867530 0.355E-03 0.8763618603 0.0258501289 1231.9018
91 -279.6000421649 0.348E-03 0.8760611970 0.0258426132 1255.6101
93 -279.5999930686 0.338E-03 0.8759786747 0.0258275344 1299.1961
103 -279.5999420563 0.316E-03 0.8758037271 0.0258164717 1315.9840
104 -279.5999320050 0.313E-03 0.8757852609 0.0258137220 1379.0046
109 -279.5999405589 0.302E-03 0.8758937994 0.0258134477 1394.1382
112 -279.5998118053 0.284E-03 0.8750246794 0.0257939623 1398.7291
113 -279.5998023436 0.282E-03 0.8750577605 0.0257898497 1404.2681
117 -279.5997329875 0.275E-03 0.8747203597 0.0257770313 1455.4859
124 -279.5997700310 0.264E-03 0.8748083832 0.0257881845 1461.2657
126 -279.5997880680 0.256E-03 0.8749566090 0.0257914834 1506.3216
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.864639 GB ] [ VIRT MEM : 10.811230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3771.596917 s ] [ CPU TIME: 266262.769776 s ] <<<<< ..
* Number of generators 1310600
.. >>>>> [ RES MEM : 5.864639 GB ] [ VIRT MEM : 10.811230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3771.600184 s ] [ CPU TIME: 266263.004435 s ] <<<<< ..
* Number of selectors 1310600
* 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 0.8376830031535876
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.45344451
# PT2 -0.14631645 0.00025241
# rPT2 -0.14263823 0.00024607
#
# E+PT2 -279.59976096 0.00025241
# E+rPT2 -279.59608273 0.00024607
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.526900476408840E-003
E = -279.453444507628
Variance = 0.874792576680173
PT norm = 0.160583501774630
PT2 = -0.146316447695195
rPT2 = -0.142638227027875
E+PT2 = -279.599760955323 +/- 2.524123310092204E-004
E+rPT2 = -279.596082734656 +/- 2.460669866051622E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.42130751706
Vee = 305.789745088685
Vecp = 0.000000000000000E+000
T = 279.070391366485
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1456 -279.62663677
-0.1517 -279.63221915
-0.1659 -279.63727854
-0.1956 -279.63422725
-0.2425 -279.62913138
-0.2994 -279.62729259
-0.3624 -279.62569712
=========== ===================
* Number of unique beta determinants 330062
* Number of unique alpha determinants 331828
.. >>>>> [ RES MEM : 5.525875 GB ] [ VIRT MEM : 10.929169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3849.652070 s ] [ CPU TIME: 271763.684813 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) 4.456958491355181
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4534445087 0.004527 0.336E-03
2 -279.4550072487 0.004940 0.144E-04
3 -279.4550378309 0.004957 0.335E-05
4 -279.4550423375 0.004986 0.416E-06
5 -279.4550433773 0.005005 0.848E-07
6 -279.4550435819 0.005005 0.165E-07
7 -279.4550436201 0.005007 0.183E-08
8 -279.4550436259 0.005008 0.468E-09
9 -279.4550436271 0.005007 0.840E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.821747 GB ] [ VIRT MEM : 13.807774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4543.694364 s ] [ CPU TIME: 318890.361546 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.478157 GB ] [ VIRT MEM : 10.876610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4543.971163 s ] [ CPU TIME: 318896.363607 s ] <<<<< ..
* Energy of state 1 -279.4550436271385
* S^2 of state 1 0.5007241056466940E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.301041 GB ] [ VIRT MEM : 10.700386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4579.419434 s ] [ CPU TIME: 319396.285196 s ] <<<<< ..
* Number of generators 2620631
.. >>>>> [ RES MEM : 5.301041 GB ] [ VIRT MEM : 10.700386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4579.425524 s ] [ CPU TIME: 319396.710616 s ] <<<<< ..
* Number of selectors 2620631
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -279.4550436271385
.. >>>>> [ RES MEM : 5.604939 GB ] [ VIRT MEM : 11.006378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4581.209138 s ] [ CPU TIME: 319504.500250 s ] <<<<< ..
* Number of generators 2620631
.. >>>>> [ RES MEM : 5.604939 GB ] [ VIRT MEM : 11.006378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4581.215219 s ] [ CPU TIME: 319504.936931 s ] <<<<< ..
* Number of selectors 2620631
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3211962
* Number of fragmented tasks 24141
* Number of threads for PT2 72
* Memory (Gb) 28.40621946517378
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6003013505 0.359E-02 0.8751079953 0.0253707153 366.2466
4 -279.5997461276 0.249E-02 0.8714930756 0.0253025644 412.6437
5 -279.6009411291 0.232E-02 0.8774802202 0.0255498352 475.4812
6 -279.6012267744 0.189E-02 0.8784529249 0.0256195211 549.2512
7 -279.6008377469 0.164E-02 0.8759292755 0.0255630027 562.5789
8 -279.6007605947 0.142E-02 0.8740356461 0.0255995877 630.0926
9 -279.6004828302 0.128E-02 0.8716427319 0.0255646991 661.3026
10 -279.6005216566 0.114E-02 0.8724910487 0.0255577506 689.3077
12 -279.6005489576 0.108E-02 0.8698602965 0.0256454825 745.0518
13 -279.6004098314 0.999E-03 0.8691714387 0.0256210242 782.6228
14 -279.6010878993 0.115E-02 0.8735356514 0.0257280620 849.1956
15 -279.6010643256 0.107E-02 0.8735155388 0.0257168620 872.8138
17 -279.6011663701 0.919E-03 0.8738308563 0.0257360657 902.7137
18 -279.6011216906 0.866E-03 0.8732754231 0.0257341936 916.7406
19 -279.6008064185 0.879E-03 0.8714119086 0.0256833078 962.1759
20 -279.6007920426 0.808E-03 0.8712499100 0.0256735367 1051.5586
22 -279.6003290147 0.800E-03 0.8682116093 0.0255993106 1086.9385
23 -279.6002258231 0.771E-03 0.8678704113 0.0255763331 1093.8773
24 -279.6001522702 0.741E-03 0.8681419871 0.0255415108 1147.9866
26 -279.6000859776 0.742E-03 0.8679417280 0.0255233810 1188.7418
27 -279.6001595908 0.717E-03 0.8685104328 0.0255350415 1251.7577
28 -279.6002816108 0.702E-03 0.8692912883 0.0255546312 1297.7586
29 -279.6004114679 0.690E-03 0.8705486594 0.0255658908 1317.8026
30 -279.6003362207 0.670E-03 0.8698826529 0.0255575743 1333.5932
31 -279.6001302466 0.641E-03 0.8688664666 0.0255199612 1371.3609
32 -279.6001913082 0.624E-03 0.8692958100 0.0255289439 1405.5568
33 -279.6003028890 0.615E-03 0.8697164120 0.0255534667 1411.9818
34 -279.6002632326 0.598E-03 0.8694223335 0.0255483931 1477.3777
35 -279.6002531143 0.580E-03 0.8693043151 0.0255463710 1488.0158
37 -279.6003342488 0.565E-03 0.8693083464 0.0255738088 1502.4858
39 -279.6006378649 0.579E-03 0.8717213902 0.0256103708 1553.7887
40 -279.6005882330 0.566E-03 0.8711269611 0.0256104431 1604.5807
41 -279.6006893637 0.542E-03 0.8719789404 0.0256192426 1667.9988
42 -279.6008444374 0.551E-03 0.8729939086 0.0256439339 1681.1086
43 -279.6007632085 0.544E-03 0.8724663787 0.0256321075 1753.1833
46 -279.6006952117 0.517E-03 0.8724342995 0.0256144941 1774.5681
47 -279.6007642762 0.511E-03 0.8733947386 0.0256128019 1789.0718
48 -279.6007019562 0.504E-03 0.8728530356 0.0256066107 1862.1248
49 -279.6007291435 0.500E-03 0.8733317390 0.0255981488 1868.8006
53 -279.6010040157 0.490E-03 0.8746557763 0.0256531680 1911.6197
54 -279.6009156933 0.489E-03 0.8741629690 0.0256378861 1955.5427
58 -279.6007507946 0.466E-03 0.8735900295 0.0256012492 2014.4464
59 -279.6007611172 0.458E-03 0.8736663291 0.0256021453 2041.5877
61 -279.6008847788 0.452E-03 0.8744809543 0.0256212402 2066.2211
64 -279.6009540811 0.437E-03 0.8750719257 0.0256309637 2105.4093
67 -279.6009429464 0.449E-03 0.8748911169 0.0256336415 2161.7366
71 -279.6009222459 0.424E-03 0.8747569169 0.0256294225 2217.3545
73 -279.6009072362 0.414E-03 0.8746137616 0.0256296282 2230.9484
74 -279.6009557379 0.411E-03 0.8749068141 0.0256384983 2234.3297
75 -279.6009483385 0.406E-03 0.8748507210 0.0256378120 2264.0411
77 -279.6008094146 0.407E-03 0.8741488771 0.0256098199 2278.6367
78 -279.6007726111 0.403E-03 0.8739047552 0.0256034136 2341.2216
79 -279.6006809687 0.409E-03 0.8732278216 0.0255906438 2360.1217
80 -279.6006534139 0.408E-03 0.8728840237 0.0255918901 2391.9367
84 -279.6006979458 0.402E-03 0.8731331430 0.0255994837 2394.8076
86 -279.6007648013 0.396E-03 0.8734859852 0.0256124777 2441.1867
87 -279.6007927276 0.392E-03 0.8737905066 0.0256141185 2452.0089
89 -279.6006948275 0.390E-03 0.8731412409 0.0255970720 2473.7759
91 -279.6006573510 0.383E-03 0.8728547150 0.0255921069 2554.6459
96 -279.6007174485 0.373E-03 0.8735729335 0.0255921284 2592.5187
97 -279.6007352130 0.369E-03 0.8738420926 0.0255909254 2696.2275
104 -279.6005988337 0.351E-03 0.8728347352 0.0255719342 2701.4296
105 -279.6005593595 0.350E-03 0.8725755902 0.0255655416 2717.9548
106 -279.6005830550 0.333E-03 0.8728561518 0.0255651906 2739.2336
111 -279.6006351521 0.320E-03 0.8730124005 0.0255788209 2818.3326
113 -279.6007105249 0.319E-03 0.8735055594 0.0255904656 2833.0796
114 -279.6007648112 0.321E-03 0.8738815335 0.0255978513 2857.0746
120 -279.6006137199 0.299E-03 0.8729363823 0.0255747705 2872.2761
121 -279.6005936815 0.297E-03 0.8727721562 0.0255721209 2880.9969
123 -279.6006022628 0.293E-03 0.8727956285 0.0255748302 2922.0837
124 -279.6006221754 0.291E-03 0.8729428301 0.0255776157 2976.1986
125 -279.6006109916 0.289E-03 0.8728568979 0.0255761996 2987.2132
126 -279.6005935869 0.287E-03 0.8728169600 0.0255716916 3001.3699
128 -279.6005466137 0.274E-03 0.8724152130 0.0255672915 3007.1390
129 -279.6005671285 0.272E-03 0.8725526306 0.0255706318 3104.5761
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.512241 GB ] [ VIRT MEM : 12.098061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7696.130959 s ] [ CPU TIME: 539972.008716 s ] <<<<< ..
* Number of generators 2620631
.. >>>>> [ RES MEM : 7.512241 GB ] [ VIRT MEM : 12.098061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7696.137246 s ] [ CPU TIME: 539972.459599 s ] <<<<< ..
* Number of selectors 2620631
* 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 0.8387315202949612
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.45504363
# PT2 -0.14547315 0.00026172
# rPT2 -0.14184714 0.00025520
#
# E+PT2 -279.60051677 0.00026172
# E+rPT2 -279.59689077 0.00025520
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.007241056466940E-003
E = -279.455043627138
Variance = 0.872244413298286
PT norm = 0.159883642643564
PT2 = -0.145473145611250
rPT2 = -0.141847138530962
E+PT2 = -279.600516772750 +/- 2.617222350425769E-004
E+rPT2 = -279.596890765669 +/- 2.551986483465889E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.42290122605
Vee = 305.786417738354
Vecp = 0.000000000000000E+000
T = 279.073713306295
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1426 -279.74177580
-0.1456 -279.64439064
-0.1517 -279.63729687
-0.1659 -279.63858779
-0.1956 -279.63497093
-0.2425 -279.62985341
-0.2994 -279.62790244
=========== ===================
* Number of unique beta determinants 606685
* Number of unique alpha determinants 619473
.. >>>>> [ RES MEM : 6.978615 GB ] [ VIRT MEM : 12.608425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7897.967771 s ] [ CPU TIME: 554049.279853 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) 8.783268965780735
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4550436285 0.005007 0.356E-03
2 -279.4567444327 0.005537 0.146E-04
3 -279.4567779904 0.005588 0.361E-05
4 -279.4567827191 0.005626 0.380E-06
5 -279.4567837564 0.005654 0.739E-07
6 -279.4567840027 0.005665 0.192E-07
7 -279.4567840503 0.005670 0.270E-08
8 -279.4567840585 0.005670 0.574E-09
9 -279.4567840601 0.005669 0.975E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.613270 GB ] [ VIRT MEM : 18.411228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9682.497990 s ] [ CPU TIME: 678396.234055 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.769505 GB ] [ VIRT MEM : 12.393635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9682.981948 s ] [ CPU TIME: 678403.341748 s ] <<<<< ..
* Energy of state 1 -279.4567840600502
* S^2 of state 1 0.5669408172048336E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.308094 GB ] [ VIRT MEM : 11.575317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9749.852154 s ] [ CPU TIME: 679333.974339 s ] <<<<< ..
* Number of generators 5240390
.. >>>>> [ RES MEM : 6.308094 GB ] [ VIRT MEM : 11.575317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9749.863857 s ] [ CPU TIME: 679334.815175 s ] <<<<< ..
* Number of selectors 5240390
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -279.4567840600502
.. >>>>> [ RES MEM : 7.315590 GB ] [ VIRT MEM : 12.586407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9753.626158 s ] [ CPU TIME: 679528.913527 s ] <<<<< ..
* Number of generators 5240390
.. >>>>> [ RES MEM : 7.315590 GB ] [ VIRT MEM : 12.586407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9753.637343 s ] [ CPU TIME: 679528.924628 s ] <<<<< ..
* Number of selectors 5240390
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6218755
* Number of fragmented tasks 24361
* Number of threads for PT2 72
* Memory (Gb) 29.34305707849562
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5975652967 0.164E-02 0.8481325028 0.0246630702 730.2056
4 -279.5988892358 0.182E-02 0.8555921396 0.0249226320 767.5969
5 -279.5989051555 0.140E-02 0.8564981369 0.0249098441 910.8955
6 -279.5991113134 0.114E-02 0.8568657132 0.0249576238 1042.8925
7 -279.5996168111 0.109E-02 0.8585193593 0.0250786577 1182.9409
8 -279.5996383920 0.948E-03 0.8597834058 0.0250491245 1332.6650
9 -279.5997316156 0.838E-03 0.8599509016 0.0250885101 1403.2975
10 -279.5993909637 0.825E-03 0.8579521432 0.0250427422 1473.7543
11 -279.5996825445 0.797E-03 0.8589279650 0.0251121933 1539.5645
12 -279.5998337600 0.743E-03 0.8608345180 0.0251018108 1594.6245
13 -279.5999257216 0.688E-03 0.8610886997 0.0251227275 1661.1294
14 -279.6001012498 0.661E-03 0.8617891938 0.0251620472 1772.9269
15 -279.6001658111 0.618E-03 0.8627696590 0.0251576647 1902.6045
17 -279.6003111007 0.586E-03 0.8625091300 0.0252144355 1956.6122
18 -279.6002965301 0.552E-03 0.8623720282 0.0252115340 2088.4786
19 -279.6001707329 0.537E-03 0.8621017252 0.0251743160 2119.2341
20 -279.6003207117 0.581E-03 0.8628799031 0.0251964617 2240.0395
21 -279.6003457129 0.553E-03 0.8629025708 0.0252040452 2248.9836
22 -279.6003415064 0.527E-03 0.8630543961 0.0251948068 2315.9865
23 -279.6002740707 0.508E-03 0.8629707639 0.0251755170 2332.0344
24 -279.6004230445 0.508E-03 0.8636468460 0.0252057930 2449.8737
25 -279.6004624396 0.489E-03 0.8639072365 0.0252139524 2494.2964
26 -279.6004979902 0.448E-03 0.8642417639 0.0252150966 2521.2923
27 -279.6004167525 0.438E-03 0.8631816634 0.0252174627 2662.4502
28 -279.6005776080 0.452E-03 0.8641582442 0.0252451307 2764.8054
29 -279.6006779381 0.448E-03 0.8650045613 0.0252539998 2865.5345
30 -279.6007110874 0.434E-03 0.8653217027 0.0252548726 2881.5052
31 -279.6005831398 0.439E-03 0.8646669468 0.0252288448 2936.6939
32 -279.6003415066 0.463E-03 0.8630073505 0.0251930623 3095.5564
34 -279.6003064455 0.438E-03 0.8628054666 0.0251865258 3209.0775
35 -279.6003195731 0.425E-03 0.8627186410 0.0251928922 3269.6730
37 -279.6003560994 0.411E-03 0.8631800542 0.0251878985 3348.5589
38 -279.6004679493 0.415E-03 0.8637038553 0.0252119877 3366.8005
39 -279.6004945442 0.405E-03 0.8641262651 0.0252062028 3407.5856
40 -279.6004667060 0.396E-03 0.8643562630 0.0251907128 3457.1586
41 -279.6003941971 0.393E-03 0.8641722706 0.0251694052 3561.3584
42 -279.6002593778 0.389E-03 0.8631269837 0.0251545187 3658.6298
43 -279.6002698730 0.379E-03 0.8629341447 0.0251626641 3789.3073
47 -279.6005955276 0.377E-03 0.8654389975 0.0252014569 3939.8146
49 -279.6006654119 0.368E-03 0.8654924839 0.0252215400 3982.8786
50 -279.6008049038 0.387E-03 0.8666671571 0.0252352280 4061.4157
51 -279.6007845801 0.380E-03 0.8661981519 0.0252412471 4075.0715
52 -279.6007713920 0.372E-03 0.8660974055 0.0252387088 4125.8944
53 -279.6008606439 0.369E-03 0.8666857898 0.0252517615 4151.8981
54 -279.6008488635 0.362E-03 0.8664414733 0.0252535653 4179.9866
55 -279.6007065814 0.383E-03 0.8654272009 0.0252334015 4187.5716
56 -279.6008501897 0.403E-03 0.8662591020 0.0252591415 4316.7375
58 -279.6010003082 0.403E-03 0.8669022568 0.0252907503 4330.4022
60 -279.6008768788 0.408E-03 0.8662191589 0.0252663366 4345.0333
61 -279.6007931299 0.410E-03 0.8656769088 0.0252519216 4450.4653
62 -279.6008817007 0.413E-03 0.8661236226 0.0252689800 4470.7888
63 -279.6008479037 0.407E-03 0.8659216725 0.0252631113 4527.2305
65 -279.6008293270 0.400E-03 0.8657245488 0.0252624769 4531.2397
67 -279.6008308707 0.388E-03 0.8658874189 0.0252595599 4596.5487
68 -279.6008699386 0.384E-03 0.8660877424 0.0252666525 4637.4198
69 -279.6008367236 0.380E-03 0.8660422350 0.0252570627 4686.7445
70 -279.6007905439 0.377E-03 0.8656780020 0.0252515264 4727.8827
73 -279.6007600462 0.377E-03 0.8657174060 0.0252385555 4756.2885
74 -279.6007773452 0.381E-03 0.8656482358 0.0252471000 4887.1653
76 -279.6007883760 0.371E-03 0.8659579355 0.0252425154 4924.3927
77 -279.6007659721 0.367E-03 0.8658929758 0.0252362026 4961.3292
78 -279.6007224370 0.365E-03 0.8657600074 0.0252255995 4982.2479
80 -279.6008338516 0.369E-03 0.8665942498 0.0252404134 5099.8775
82 -279.6008758040 0.364E-03 0.8668072985 0.0252478053 5107.3204
83 -279.6009397840 0.365E-03 0.8670041779 0.0252643604 5137.5734
85 -279.6010647143 0.372E-03 0.8678887813 0.0252827606 5234.3885
86 -279.6011759814 0.384E-03 0.8685911909 0.0253011692 5264.5715
87 -279.6011799343 0.380E-03 0.8687146163 0.0252995810 5301.6483
90 -279.6013274594 0.373E-03 0.8693795328 0.0253294282 5345.3435
91 -279.6012651630 0.374E-03 0.8690128237 0.0253185785 5415.9186
92 -279.6013351619 0.376E-03 0.8695595810 0.0253270005 5433.2417
95 -279.6013099625 0.367E-03 0.8693989862 0.0253227692 5464.7064
96 -279.6012864205 0.366E-03 0.8692103376 0.0253195364 5513.7449
97 -279.6012582644 0.363E-03 0.8691184192 0.0253122886 5557.2915
98 -279.6011867620 0.366E-03 0.8686260843 0.0253011970 5622.6508
100 -279.6012409225 0.363E-03 0.8688402597 0.0253134843 5670.0239
103 -279.6011464816 0.358E-03 0.8682201583 0.0252989549 5697.0480
104 -279.6011036710 0.357E-03 0.8678998715 0.0252932668 5742.4177
105 -279.6011093648 0.354E-03 0.8678725025 0.0252955179 5870.4713
111 -279.6010846786 0.332E-03 0.8677120044 0.0252925796 5957.5992
114 -279.6011006546 0.325E-03 0.8676764302 0.0252984205 6021.1242
118 -279.6010406944 0.317E-03 0.8671911157 0.0252912875 6068.8309
120 -279.6009720934 0.311E-03 0.8667364084 0.0252809409 6184.2907
121 -279.6010024911 0.309E-03 0.8669920460 0.0252843060 6189.6420
123 -279.6009414061 0.310E-03 0.8665378430 0.0252762163 6264.4319
124 -279.6009311827 0.307E-03 0.8664280815 0.0252753801 6284.7875
126 -279.6009361554 0.303E-03 0.8664231247 0.0252776743 6357.3903
128 -279.6009263609 0.299E-03 0.8663719848 0.0252756447 6423.7607
129 -279.6009065843 0.297E-03 0.8662378541 0.0252728555 6490.3705
131 -279.6009099130 0.290E-03 0.8660677826 0.0252795304 6495.5946
135 -279.6009564011 0.286E-03 0.8662615450 0.0252882077 6527.5358
136 -279.6009567241 0.284E-03 0.8663070355 0.0252870694 6549.6996
137 -279.6009392413 0.282E-03 0.8661825191 0.0252841048 6595.2595
138 -279.6009397235 0.280E-03 0.8662383601 0.0252828448 6672.2577
141 -279.6009444746 0.279E-03 0.8663607967 0.0252810090 6676.6904
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.944809 GB ] [ VIRT MEM : 13.285603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16450.984994 s ] [ CPU TIME: 1150621.973632 s ] <<<<< ..
* Number of generators 5240390
.. >>>>> [ RES MEM : 8.944809 GB ] [ VIRT MEM : 13.285603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16450.996654 s ] [ CPU TIME: 1150621.985204 s ] <<<<< ..
* Number of selectors 5240390
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8402335149067642
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.45678406
# PT2 -0.14416041 0.00027860
# rPT2 -0.14060576 0.00027173
#
# E+PT2 -279.60094447 0.00027860
# E+rPT2 -279.59738982 0.00027173
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.669408172048336E-003
E = -279.456784060050
Variance = 0.866360796745448
PT norm = 0.159000028256235
PT2 = -0.144160414540486
rPT2 = -0.140605759081730
E+PT2 = -279.600944474591 +/- 2.786004542187286E-004
E+rPT2 = -279.597389819132 +/- 2.717308247954422E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.42471995623
Vee = 305.782722771280
Vecp = 0.000000000000000E+000
T = 279.077486570639
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1418 -279.65391548
-0.1426 -279.68488133
-0.1456 -279.65139872
-0.1517 -279.64054439
-0.1659 -279.63962340
-0.1956 -279.63558840
-0.2425 -279.63043400
=========== ===================
* Number of unique beta determinants 1070067
* Number of unique alpha determinants 1102755
.. >>>>> [ RES MEM : 9.291813 GB ] [ VIRT MEM : 15.589355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17120.818162 s ] [ CPU TIME: 1197320.972144 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) 17.16408400237560
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4567840601 0.005669 0.366E-03
2 -279.4585921757 0.006293 0.135E-04
3 -279.4586239709 0.006328 0.360E-05
4 -279.4586281256 0.006351 0.161E-06
5 -279.4586286286 0.006360 0.246E-07
6 -279.4586287097 0.006364 0.677E-08
7 -279.4586287284 0.006367 0.132E-08
8 -279.4586287323 0.006368 0.194E-09
9 -279.4586287330 0.006368 0.384E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.796463 GB ] [ VIRT MEM : 28.408730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23083.075615 s ] [ CPU TIME: 1613450.540218 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.108974 GB ] [ VIRT MEM : 16.375511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23084.109068 s ] [ CPU TIME: 1613457.034779 s ] <<<<< ..
* Energy of state 1 -279.4586287330078
* S^2 of state 1 0.6368262244116719E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.896523 GB ] [ VIRT MEM : 13.244514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23219.187679 s ] [ CPU TIME: 1615192.420991 s ] <<<<< ..
* Number of generators 10479555
.. >>>>> [ RES MEM : 8.896523 GB ] [ VIRT MEM : 13.244514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23219.210656 s ] [ CPU TIME: 1615194.071632 s ] <<<<< ..
* Number of selectors 10479555
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4586287330078
.. >>>>> [ RES MEM : 10.734077 GB ] [ VIRT MEM : 15.081676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23227.100163 s ] [ CPU TIME: 1615563.910589 s ] <<<<< ..
* Number of generators 10479555
.. >>>>> [ RES MEM : 10.734077 GB ] [ VIRT MEM : 15.081676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23227.122088 s ] [ CPU TIME: 1615563.932401 s ] <<<<< ..
* Number of selectors 10479555
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11944937
* Number of fragmented tasks 24522
* Number of threads for PT2 72
* Memory (Gb) 29.88826139587909
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6029981567 0.288E-02 0.8730313988 0.0250925231 1387.8484
4 -279.6029112240 0.193E-02 0.8688683445 0.0251970162 1698.2485
5 -279.6018351733 0.200E-02 0.8634731068 0.0249901234 2052.1273
6 -279.6020139535 0.162E-02 0.8662470102 0.0249856784 2308.7391
7 -279.6013733723 0.152E-02 0.8640491800 0.0248341598 2525.5660
8 -279.6006203763 0.156E-02 0.8572365583 0.0247811613 2973.2013
9 -279.6010791838 0.145E-02 0.8587457045 0.0249019936 3138.5670
10 -279.6011419852 0.129E-02 0.8587140329 0.0249263370 3268.1078
11 -279.6013579603 0.122E-02 0.8602883170 0.0249531949 3370.6316
12 -279.6008768945 0.121E-02 0.8570231256 0.0248720495 3625.8995
13 -279.6007598306 0.112E-02 0.8555138232 0.0248773631 3769.4655
14 -279.6006411273 0.104E-02 0.8547291250 0.0248573912 4017.0865
15 -279.6005859844 0.969E-03 0.8532114730 0.0248771729 4312.8948
17 -279.6004390412 0.830E-03 0.8513890727 0.0248829036 4415.8055
18 -279.6001860594 0.822E-03 0.8496718363 0.0248447151 4614.5238
19 -279.6001776271 0.777E-03 0.8506283483 0.0248164155 4855.3965
20 -279.6000938288 0.779E-03 0.8498227067 0.0248129977 5105.9439
21 -279.6001267377 0.741E-03 0.8497363701 0.0248275698 5125.2564
22 -279.6001879733 0.709E-03 0.8501467854 0.0248358956 5338.1854
23 -279.6002774736 0.683E-03 0.8513564349 0.0248364899 5339.2134
24 -279.5999828555 0.718E-03 0.8493195232 0.0247936375 5585.3072
25 -279.6000610937 0.693E-03 0.8496582423 0.0248090941 5692.0044
26 -279.5998989235 0.703E-03 0.8489013201 0.0247777508 5745.6514
27 -279.5999134919 0.677E-03 0.8488095383 0.0247838834 6006.6585
28 -279.6002718408 0.746E-03 0.8506400232 0.0248531235 6188.1153
29 -279.6003403684 0.722E-03 0.8511826006 0.0248625422 6462.7832
30 -279.6002004135 0.712E-03 0.8498788687 0.0248527829 6795.1116
32 -279.6005539540 0.707E-03 0.8526880415 0.0249073958 7021.9648
33 -279.6006449570 0.692E-03 0.8535100224 0.0249151944 7110.9289
34 -279.6006574089 0.656E-03 0.8533899135 0.0249225437 7318.0178
35 -279.6007850973 0.650E-03 0.8540916191 0.0249453876 7382.0749
36 -279.6007734235 0.631E-03 0.8537926060 0.0249503941 7568.9249
38 -279.6009197028 0.637E-03 0.8550529335 0.0249616987 7743.1296
39 -279.6008673501 0.604E-03 0.8550589999 0.0249408452 7772.1495
40 -279.6008898451 0.590E-03 0.8554896743 0.0249356066 7908.5614
41 -279.6008850848 0.575E-03 0.8553814866 0.0249390673 8065.5718
42 -279.6009274586 0.560E-03 0.8554220215 0.0249524065 8267.7076
43 -279.6010221946 0.555E-03 0.8560743479 0.0249668621 8524.7514
45 -279.6009484941 0.533E-03 0.8558761719 0.0249489631 8609.9375
46 -279.6009616691 0.522E-03 0.8559657160 0.0249526135 8621.8850
47 -279.6010386105 0.516E-03 0.8565015398 0.0249624154 8853.4344
48 -279.6011206984 0.512E-03 0.8570529453 0.0249755904 8931.5202
49 -279.6010599324 0.505E-03 0.8568129758 0.0249623507 9082.1215
50 -279.6012726672 0.506E-03 0.8584090699 0.0249897292 9105.7842
51 -279.6013752448 0.507E-03 0.8591479594 0.0250044938 9211.5850
52 -279.6012578249 0.511E-03 0.8584959181 0.0249828874 9416.0148
55 -279.6014071605 0.496E-03 0.8590472519 0.0250156799 9540.9608
56 -279.6013276585 0.498E-03 0.8585562063 0.0250011848 9594.3475
58 -279.6011930292 0.502E-03 0.8575810302 0.0249838271 9674.1789
59 -279.6011616535 0.495E-03 0.8573399050 0.0249803477 9711.4110
60 -279.6013188496 0.511E-03 0.8583990990 0.0250049038 9723.1949
61 -279.6013225950 0.503E-03 0.8584014703 0.0250060271 9873.1044
62 -279.6013052440 0.488E-03 0.8581886676 0.0250062468 10001.8206
63 -279.6012429473 0.485E-03 0.8578834281 0.0249933204 10128.3915
65 -279.6013580283 0.477E-03 0.8589350691 0.0250036747 10195.7755
68 -279.6013760160 0.449E-03 0.8593025537 0.0249982015 10308.1916
69 -279.6013641615 0.443E-03 0.8591639852 0.0249973000 10461.7426
71 -279.6014249277 0.456E-03 0.8595694818 0.0250081182 10596.0744
74 -279.6014504807 0.445E-03 0.8596926653 0.0250112432 10771.7224
76 -279.6015043219 0.437E-03 0.8600323909 0.0250202251 10834.3138
77 -279.6014390732 0.436E-03 0.8595101989 0.0250115932 10987.4187
78 -279.6014113742 0.431E-03 0.8594150949 0.0250046801 11145.0006
80 -279.6014828496 0.426E-03 0.8599608511 0.0250137545 11181.6495
81 -279.6014704108 0.420E-03 0.8597615552 0.0250147400 11284.1273
82 -279.6014711999 0.415E-03 0.8598151737 0.0250135435 11415.7448
84 -279.6014141476 0.408E-03 0.8594349087 0.0250048109 11503.2208
85 -279.6014096558 0.403E-03 0.8593996101 0.0250037312 11547.5813
86 -279.6014182417 0.398E-03 0.8594725774 0.0250043362 11649.7939
87 -279.6013548099 0.399E-03 0.8591140704 0.0249924341 11789.9226
89 -279.6013865579 0.395E-03 0.8591570913 0.0250009626 11822.7785
90 -279.6013980694 0.391E-03 0.8593194231 0.0250007152 11843.5509
91 -279.6013974762 0.386E-03 0.8593529447 0.0249996954 11946.1844
92 -279.6014008790 0.382E-03 0.8593452446 0.0250000380 12021.2075
94 -279.6014256418 0.369E-03 0.8596074802 0.0250006717 12049.9118
95 -279.6013367922 0.376E-03 0.8590321281 0.0249869179 12224.5519
97 -279.6013316470 0.368E-03 0.8589692314 0.0249870784 12290.1225
98 -279.6013530257 0.365E-03 0.8591175915 0.0249904506 12332.3391
100 -279.6014270111 0.362E-03 0.8595911311 0.0250026531 12396.4584
103 -279.6013532047 0.356E-03 0.8590526887 0.0249929930 12489.2809
104 -279.6013623747 0.353E-03 0.8590868360 0.0249944679 12665.9535
105 -279.6013220935 0.352E-03 0.8587838337 0.0249893807 12743.2894
107 -279.6014291301 0.344E-03 0.8595554513 0.0250045006 12750.6467
108 -279.6013454218 0.350E-03 0.8589637742 0.0249928785 12846.5601
109 -279.6013676388 0.348E-03 0.8591365946 0.0249956123 12852.5761
111 -279.6013654979 0.343E-03 0.8591040036 0.0249960358 12998.8191
113 -279.6014072074 0.339E-03 0.8593355929 0.0250037511 13024.2637
114 -279.6014001813 0.336E-03 0.8592807285 0.0250032621 13114.3597
116 -279.6013252093 0.322E-03 0.8588643740 0.0249890470 13156.0365
117 -279.6013511327 0.320E-03 0.8590451065 0.0249928447 13296.8795
119 -279.6013469633 0.315E-03 0.8590374244 0.0249913065 13322.2796
120 -279.6012970949 0.317E-03 0.8586427591 0.0249855882 13431.5669
122 -279.6013486087 0.313E-03 0.8589141384 0.0249953530 13523.0191
123 -279.6013905905 0.314E-03 0.8590829544 0.0250046872 13606.8104
124 -279.6013697455 0.312E-03 0.8590699244 0.0249984563 13706.0465
125 -279.6014085646 0.312E-03 0.8593218914 0.0250042924 13803.8600
126 -279.6013234256 0.321E-03 0.8587964130 0.0249899268 13871.6809
128 -279.6013504533 0.317E-03 0.8590562983 0.0249910924 13994.2095
129 -279.6013376512 0.315E-03 0.8589775589 0.0249891325 14035.6105
131 -279.6013180531 0.312E-03 0.8588558978 0.0249857456 14174.8368
134 -279.6012785768 0.306E-03 0.8587337947 0.0249762033 14185.7984
135 -279.6012676846 0.304E-03 0.8586394619 0.0249750479 14264.9083
137 -279.6012397990 0.301E-03 0.8585853483 0.0249673103 14421.9575
138 -279.6012173028 0.296E-03 0.8585265600 0.0249613365 14486.4355
141 -279.6012458654 0.291E-03 0.8586222299 0.0249682584 14585.8545
143 -279.6012463281 0.287E-03 0.8585029762 0.0249717510 14742.8925
144 -279.6012408608 0.285E-03 0.8585506405 0.0249691486 14768.0700
145 -279.6012431898 0.283E-03 0.8585290946 0.0249705513 14770.6345
146 -279.6012207529 0.282E-03 0.8584099934 0.0249660245 14811.6397
147 -279.6012445585 0.281E-03 0.8586148745 0.0249690424 14875.9681
148 -279.6012219792 0.280E-03 0.8584999317 0.0249645290 14919.9494
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.129742 GB ] [ VIRT MEM : 17.400211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38186.156406 s ] [ CPU TIME: 2671404.171082 s ] <<<<< ..
* Number of generators 10479555
.. >>>>> [ RES MEM : 13.129742 GB ] [ VIRT MEM : 17.400211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38186.179677 s ] [ CPU TIME: 2671404.193772 s ] <<<<< ..
* Number of selectors 10479555
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8419860153720338
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.45862873
# PT2 -0.14259325 0.00028047
# rPT2 -0.13912018 0.00027364
#
# E+PT2 -279.60122198 0.00028047
# E+rPT2 -279.59774891 0.00027364
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.368262244116719E-003
E = -279.458628733008
Variance = 0.858499931660689
PT norm = 0.158001674118412
PT2 = -0.142593246240699
rPT2 = -0.139120176555232
E+PT2 = -279.601221979249 +/- 2.804716564014685E-004
E+rPT2 = -279.597748909563 +/- 2.736403538456897E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.42652988434
Vee = 305.778843446783
Vecp = 0.000000000000000E+000
T = 279.081331150284
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1406 -279.63137661
-0.1418 -279.64123196
-0.1426 -279.66004178
-0.1456 -279.65013952
-0.1517 -279.64163402
-0.1659 -279.64007344
-0.1956 -279.63596018
=========== ===================
* Number of unique beta determinants 1875027
* Number of unique alpha determinants 1874450
.. >>>>> [ RES MEM : 14.629036 GB ] [ VIRT MEM : 22.138973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40655.253737 s ] [ CPU TIME: 2841079.683796 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) 33.35174535214901
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4586287332 0.006368 0.491E-03
2 -279.4610767288 0.007289 0.213E-04
3 -279.4611218814 0.007331 0.546E-05
4 -279.4611282918 0.007358 0.164E-06
5 -279.4611288627 0.007362 0.284E-07
6 -279.4611289275 0.007360 0.643E-08
7 -279.4611289446 0.007359 0.127E-08
8 -279.4611289488 0.007359 0.244E-09
9 -279.4611289496 0.007358 0.522E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.007729 GB ] [ VIRT MEM : 46.203442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62723.262045 s ] [ CPU TIME: 4360527.350054 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.476620 GB ] [ VIRT MEM : 21.982231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62725.264135 s ] [ CPU TIME: 4360534.586726 s ] <<<<< ..
* Energy of state 1 -279.4611289496097
* S^2 of state 1 0.7358497930399420E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.905502 GB ] [ VIRT MEM : 18.159470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62988.792861 s ] [ CPU TIME: 4363836.640605 s ] <<<<< ..
* Number of generators 20956716
.. >>>>> [ RES MEM : 13.905502 GB ] [ VIRT MEM : 18.159470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62988.838393 s ] [ CPU TIME: 4363839.911093 s ] <<<<< ..
* Number of selectors 20956716
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4611289496097
.. >>>>> [ RES MEM : 17.501133 GB ] [ VIRT MEM : 21.754967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63004.556967 s ] [ CPU TIME: 4364514.823958 s ] <<<<< ..
* Number of generators 20956716
.. >>>>> [ RES MEM : 17.501133 GB ] [ VIRT MEM : 21.754967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63004.600507 s ] [ CPU TIME: 4364514.867335 s ] <<<<< ..
* Number of selectors 20956716
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22422653
* Number of fragmented tasks 24692
* Number of threads for PT2 72
* Memory (Gb) 30.95326288536191
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6018449465 0.118E-02 0.8498187818 0.0245160387 2435.0496
4 -279.6028738995 0.138E-02 0.8554008175 0.0247425736 2964.0078
5 -279.6031224836 0.127E-02 0.8588441201 0.0247330579 3473.8202
6 -279.6024825100 0.123E-02 0.8542105549 0.0246459322 3983.6479
7 -279.6020784834 0.111E-02 0.8504344411 0.0246180855 4484.6384
8 -279.6017955555 0.992E-03 0.8493766060 0.0245478418 4971.9319
9 -279.6015697742 0.901E-03 0.8474690298 0.0245328634 5509.4159
10 -279.6014766400 0.809E-03 0.8471666517 0.0245142171 5688.4502
11 -279.6011569275 0.780E-03 0.8442083814 0.0244902138 5985.5395
12 -279.6013244630 0.731E-03 0.8469705394 0.0244725175 6350.6801
13 -279.6014124971 0.677E-03 0.8476417275 0.0244836979 6616.6479
14 -279.6018262894 0.755E-03 0.8504282998 0.0245431137 6974.2575
15 -279.6015394667 0.760E-03 0.8479200414 0.0245122508 7344.3056
17 -279.6014018221 0.763E-03 0.8476887033 0.0244790591 7603.6063
18 -279.6013888832 0.719E-03 0.8478743860 0.0244681977 8102.5849
19 -279.6016421452 0.726E-03 0.8492273004 0.0245197374 8386.3720
20 -279.6016175129 0.686E-03 0.8487520108 0.0245269754 9042.0820
22 -279.6011522739 0.714E-03 0.8459205837 0.0244448743 9299.2985
23 -279.6010441276 0.691E-03 0.8452250956 0.0244317157 9479.5848
24 -279.6009071343 0.676E-03 0.8441723244 0.0244140036 9659.0463
25 -279.6008982655 0.648E-03 0.8439333411 0.0244184918 9959.3071
26 -279.6009328631 0.638E-03 0.8441848121 0.0244223259 9979.3396
27 -279.6010385186 0.623E-03 0.8445018985 0.0244464737 10428.2842
28 -279.6011212762 0.606E-03 0.8453918935 0.0244508897 10946.5640
29 -279.6011765879 0.587E-03 0.8457927527 0.0244568389 11176.2795
30 -279.6011518054 0.567E-03 0.8453386868 0.0244627984 11639.5491
32 -279.6014831468 0.551E-03 0.8475280987 0.0245098128 12171.9699
33 -279.6016060616 0.548E-03 0.8487344365 0.0245198850 12375.3002
34 -279.6013505678 0.615E-03 0.8467837322 0.0244903533 12765.1239
35 -279.6014911774 0.613E-03 0.8478107199 0.0245081752 12923.8110
36 -279.6014789742 0.596E-03 0.8477791018 0.0245038555 13140.0892
38 -279.6015114366 0.565E-03 0.8481840243 0.0245020747 13359.6081
39 -279.6015050692 0.548E-03 0.8482939400 0.0244946757 13427.9540
40 -279.6014206942 0.541E-03 0.8478175362 0.0244780528 13595.1323
41 -279.6016095464 0.560E-03 0.8488879405 0.0245129541 13959.7080
42 -279.6016974731 0.564E-03 0.8493379054 0.0245319412 14276.7510
43 -279.6016310164 0.554E-03 0.8485825216 0.0245297011 14724.5181
45 -279.6016604990 0.540E-03 0.8491047010 0.0245266258 14930.0319
47 -279.6016615380 0.519E-03 0.8490893405 0.0245331419 15331.0682
48 -279.6017272019 0.512E-03 0.8493190647 0.0245487267 15359.8115
49 -279.6018162713 0.510E-03 0.8499403719 0.0245614788 15580.9340
50 -279.6018923347 0.493E-03 0.8503840893 0.0245722829 15892.3159
51 -279.6019314144 0.485E-03 0.8505335511 0.0245804210 15995.6149
52 -279.6020948958 0.503E-03 0.8517477332 0.0246019731 16234.4412
54 -279.6021889287 0.492E-03 0.8521969664 0.0246198017 16322.9851
55 -279.6021506438 0.484E-03 0.8517560549 0.0246181527 16481.7340
56 -279.6021755791 0.479E-03 0.8521012818 0.0246160364 16717.7840
58 -279.6020616716 0.469E-03 0.8512068151 0.0246010205 16797.4191
59 -279.6020463283 0.461E-03 0.8510532155 0.0246001024 16890.2681
60 -279.6020366090 0.453E-03 0.8509242415 0.0246005347 16997.1810
61 -279.6020115412 0.447E-03 0.8507389407 0.0245976292 17167.0990
63 -279.6020186300 0.433E-03 0.8507656985 0.0245978124 17452.8209
64 -279.6019912548 0.427E-03 0.8504055082 0.0245985469 17496.3150
65 -279.6020353270 0.423E-03 0.8507142973 0.0246060620 17566.6949
67 -279.6019563538 0.419E-03 0.8502892965 0.0245904531 17746.7787
69 -279.6018662979 0.418E-03 0.8497639502 0.0245748440 17928.6739
70 -279.6018839008 0.413E-03 0.8499220820 0.0245757024 18003.4591
71 -279.6018483137 0.408E-03 0.8495955677 0.0245731154 18376.2239
74 -279.6016501596 0.414E-03 0.8483059191 0.0245392310 18572.1260
76 -279.6016361061 0.405E-03 0.8482876952 0.0245344952 18717.0990
77 -279.6016320140 0.400E-03 0.8484829515 0.0245285966 18924.2210
78 -279.6016206289 0.395E-03 0.8484240055 0.0245270684 18971.6130
79 -279.6016164839 0.390E-03 0.8484142937 0.0245263382 19145.6346
80 -279.6016164339 0.385E-03 0.8484862449 0.0245245797 19282.0710
81 -279.6015892047 0.381E-03 0.8483131684 0.0245200501 19307.3964
82 -279.6015589643 0.378E-03 0.8481427400 0.0245142871 19637.7780
83 -279.6015586530 0.373E-03 0.8479865270 0.0245175387 19650.8371
84 -279.6015396456 0.369E-03 0.8478823284 0.0245136640 19788.6800
86 -279.6016039172 0.362E-03 0.8483574040 0.0245207981 20094.6887
88 -279.6016516320 0.355E-03 0.8486804792 0.0245280370 20189.9569
90 -279.6017067628 0.350E-03 0.8491062646 0.0245346633 20301.5963
91 -279.6017452447 0.348E-03 0.8493899241 0.0245400358 20637.2040
92 -279.6017348978 0.345E-03 0.8494147983 0.0245362727 20680.1089
93 -279.6017030544 0.341E-03 0.8494038704 0.0245260768 20686.1489
94 -279.6017544560 0.341E-03 0.8496808774 0.0245357124 20831.7640
95 -279.6017570623 0.338E-03 0.8496990626 0.0245358220 20845.9561
96 -279.6016934596 0.340E-03 0.8492121254 0.0245272201 21038.1231
97 -279.6017106251 0.337E-03 0.8493667506 0.0245291616 21188.5881
100 -279.6017323915 0.331E-03 0.8496034191 0.0245293158 21438.3079
101 -279.6017499310 0.328E-03 0.8497424269 0.0245318097 21460.0760
103 -279.6017004025 0.323E-03 0.8493754834 0.0245254469 21590.9772
104 -279.6017354700 0.322E-03 0.8496156757 0.0245308663 21719.1345
105 -279.6017316768 0.319E-03 0.8496307095 0.0245289226 21984.0050
107 -279.6016439755 0.325E-03 0.8488834105 0.0245208320 22032.9411
109 -279.6017450345 0.328E-03 0.8494193267 0.0245396035 22117.5720
110 -279.6017561941 0.325E-03 0.8495776804 0.0245395470 22207.1910
111 -279.6017091385 0.326E-03 0.8492318666 0.0245329684 22246.5139
112 -279.6016849625 0.324E-03 0.8490237077 0.0245303845 22442.8291
113 -279.6016777796 0.321E-03 0.8490220546 0.0245279845 22498.1920
114 -279.6017439344 0.325E-03 0.8493532058 0.0245411348 22582.1879
115 -279.6017432391 0.322E-03 0.8494154243 0.0245396408 22613.8163
116 -279.6017559366 0.319E-03 0.8494097433 0.0245437344 22738.8883
117 -279.6017661777 0.317E-03 0.8494475330 0.0245456417 22826.4323
118 -279.6017192762 0.319E-03 0.8491378860 0.0245383995 22928.7462
119 -279.6017079817 0.317E-03 0.8490799592 0.0245359497 22946.4297
120 -279.6017188293 0.314E-03 0.8491075713 0.0245383523 23123.9330
121 -279.6017150356 0.312E-03 0.8490650044 0.0245380980 23159.8969
122 -279.6017371578 0.310E-03 0.8491509133 0.0245438737 23365.9770
123 -279.6016988253 0.310E-03 0.8488899185 0.0245377648 23466.5734
124 -279.6016856535 0.307E-03 0.8488754934 0.0245338754 23614.2630
125 -279.6017140010 0.306E-03 0.8491658392 0.0245359702 23696.0550
126 -279.6016766200 0.306E-03 0.8490349378 0.0245271891 23858.4270
127 -279.6016891276 0.304E-03 0.8492130615 0.0245266835 23903.6611
128 -279.6016563435 0.303E-03 0.8489985483 0.0245213575 24118.6210
129 -279.6016449401 0.303E-03 0.8491586873 0.0245127413 24208.2114
131 -279.6016210152 0.300E-03 0.8490691248 0.0245077914 24301.4580
132 -279.6016098406 0.298E-03 0.8490122485 0.0245055323 24408.7810
134 -279.6015636328 0.297E-03 0.8486700399 0.0244993166 24521.6290
135 -279.6015751722 0.295E-03 0.8487122008 0.0245018786 24703.8777
137 -279.6015440874 0.293E-03 0.8485105454 0.0244965073 24820.6969
138 -279.6015574998 0.291E-03 0.8486014423 0.0244983292 24852.6530
139 -279.6015365370 0.288E-03 0.8484640495 0.0244956869 25007.1130
140 -279.6015326437 0.286E-03 0.8484003585 0.0244957517 25038.3280
141 -279.6015006748 0.286E-03 0.8481553584 0.0244915163 25167.6030
142 -279.6015228098 0.285E-03 0.8482886098 0.0244950577 25178.2950
143 -279.6015191526 0.283E-03 0.8482514946 0.0244953973 25390.8341
144 -279.6014856968 0.283E-03 0.8480131709 0.0244907088 25568.4090
147 -279.6014106899 0.280E-03 0.8475580129 0.0244781366 25587.0029
148 -279.6014269483 0.279E-03 0.8476391204 0.0244812667 25743.3901
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.737125 GB ] [ VIRT MEM : 23.090210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88826.689755 s ] [ CPU TIME: 6208050.989767 s ] <<<<< ..
* Number of generators 20956716
.. >>>>> [ RES MEM : 18.737125 GB ] [ VIRT MEM : 23.090210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88826.735969 s ] [ CPU TIME: 6208051.035291 s ] <<<<< ..
* Number of selectors 20956716
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8445136186922538
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46112895
# PT2 -0.14029800 0.00027902
# rPT2 -0.13694540 0.00027235
#
# E+PT2 -279.60142695 0.00027902
# E+rPT2 -279.59807435 0.00027235
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 7.358497930399420E-003
E = -279.461128949610
Variance = 0.847639120423439
PT norm = 0.156464905760713
PT2 = -0.140297998653354
rPT2 = -0.136945401745139
E+PT2 = -279.601426948263 +/- 2.790197959343559E-004
E+rPT2 = -279.598074351355 +/- 2.723522674296089E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.42865662577
Vee = 305.773571542992
Vecp = 0.000000000000000E+000
T = 279.086229578903
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1391 -279.61856740
-0.1406 -279.62332938
-0.1418 -279.63026932
-0.1426 -279.64222269
-0.1456 -279.64311433
-0.1517 -279.64012179
-0.1659 -279.63966204
=========== ===================
* Number of unique beta determinants 3069341
* Number of unique alpha determinants 3069759
.. >>>>> [ RES MEM : 25.073914 GB ] [ VIRT MEM : 34.664513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98687.691759 s ] [ CPU TIME: 6878501.949500 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) 64.69366911053658
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4611289504 0.007358 0.868E-03
2 -279.4654248306 0.008829 0.563E-04
3 -279.4655189681 0.008897 0.115E-04
4 -279.4655348014 0.008952 0.379E-06
5 -279.4655361967 0.008955 0.860E-07
6 -279.4655363897 0.008955 0.183E-07
7 -279.4655364423 0.008955 0.306E-08
8 -279.4655364521 0.008956 0.426E-09
9 -279.4655364534 0.008957 0.728E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 63.808632 GB ] [ VIRT MEM : 82.751930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186572.143897 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.746132 GB ] [ VIRT MEM : 34.311970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186575.831842 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -279.4655364533515
* S^2 of state 1 0.8956684648933150E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.430683 GB ] [ VIRT MEM : 27.820000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187113.080427 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911738
.. >>>>> [ RES MEM : 23.430683 GB ] [ VIRT MEM : 27.820000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187113.171131 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911738
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4655364533515
.. >>>>> [ RES MEM : 30.931313 GB ] [ VIRT MEM : 35.324245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187146.881403 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911738
.. >>>>> [ RES MEM : 30.931313 GB ] [ VIRT MEM : 35.324245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187146.968545 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911738
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43372901
* Number of fragmented tasks 24942
* Number of threads for PT2 72
* Memory (Gb) 33.08328482232988
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6026442936 0.275E-02 0.8331037420 0.0238024037 4115.1391
4 -279.6020450444 0.196E-02 0.8293166294 0.0237144047 5119.6217
5 -279.6017811765 0.134E-02 0.8274214683 0.0236752538 6047.4825
6 -279.6017988805 0.108E-02 0.8274051132 0.0236760763 6999.2776
7 -279.6018191653 0.903E-03 0.8280713883 0.0236638451 7928.9955
8 -279.6020231041 0.768E-03 0.8287205081 0.0237031244 8852.2122
9 -279.6019505886 0.678E-03 0.8268603184 0.0237252467 9779.2779
10 -279.6023797234 0.748E-03 0.8287554549 0.0238179501 9995.6238
11 -279.6016454802 0.101E-02 0.8240563900 0.0236920018 10345.3368
12 -279.6015280639 0.919E-03 0.8231378642 0.0236722746 11112.5597
13 -279.6020574313 0.100E-02 0.8274628502 0.0237357382 11631.0104
14 -279.6020979290 0.927E-03 0.8272531380 0.0237533745 12403.6003
15 -279.6018217071 0.906E-03 0.8259481089 0.0236940211 13160.1852
16 -279.6018774534 0.856E-03 0.8258519467 0.0237141834 13316.2715
17 -279.6016183925 0.845E-03 0.8244683874 0.0236663020 13534.4710
18 -279.6016404437 0.796E-03 0.8248784680 0.0236713260 14187.7794
19 -279.6016309328 0.753E-03 0.8254904327 0.0236495947 14959.0894
20 -279.6015597390 0.701E-03 0.8259188709 0.0236130712 15793.5056
21 -279.6014235185 0.681E-03 0.8248943463 0.0236009372 16194.4527
22 -279.6014083680 0.649E-03 0.8245786309 0.0236056190 16566.2191
23 -279.6016222737 0.656E-03 0.8263507282 0.0236311336 16894.2423
24 -279.6014255801 0.659E-03 0.8249470364 0.0236043338 17504.3801
25 -279.6017193763 0.698E-03 0.8266507567 0.0236544295 17775.3324
26 -279.6017577067 0.661E-03 0.8272556749 0.0236523093 17944.7746
27 -279.6015721709 0.663E-03 0.8258943068 0.0236281956 18713.5167
28 -279.6015885073 0.639E-03 0.8259078608 0.0236332466 19686.5362
29 -279.6018366537 0.665E-03 0.8276442026 0.0236655145 20241.1481
30 -279.6021054995 0.698E-03 0.8292670821 0.0237116026 20986.2476
31 -279.6020875530 0.666E-03 0.8293257702 0.0237021762 21183.1326
32 -279.6022194304 0.658E-03 0.8301416279 0.0237273998 22224.5006
34 -279.6021223820 0.635E-03 0.8295170690 0.0237095231 22919.2620
35 -279.6023119683 0.646E-03 0.8305729945 0.0237442274 23276.2354
36 -279.6021784510 0.642E-03 0.8298124023 0.0237217126 23573.9613
37 -279.6022333632 0.626E-03 0.8301619082 0.0237307798 23835.1566
38 -279.6023169488 0.615E-03 0.8305498649 0.0237477743 24111.7519
39 -279.6024298825 0.624E-03 0.8311410986 0.0237702499 24305.5099
40 -279.6025752668 0.625E-03 0.8320048393 0.0237957176 24558.9553
41 -279.6026500209 0.614E-03 0.8326644980 0.0238043633 25138.1443
42 -279.6025970512 0.599E-03 0.8326521517 0.0237892325 25868.8263
43 -279.6024250505 0.610E-03 0.8314376720 0.0237653558 26519.7237
44 -279.6024155715 0.596E-03 0.8313707085 0.0237637393 26607.7307
45 -279.6023962002 0.583E-03 0.8311010311 0.0237652478 26871.2727
46 -279.6024291951 0.574E-03 0.8313644631 0.0237723030 27121.1396
47 -279.6023938671 0.563E-03 0.8309926480 0.0237717897 27823.6343
49 -279.6025369194 0.551E-03 0.8319996992 0.0237924308 28135.2334
50 -279.6025042057 0.545E-03 0.8318195592 0.0237851472 28548.8913
51 -279.6025874162 0.540E-03 0.8325535407 0.0237938795 28937.3144
52 -279.6024828053 0.540E-03 0.8319262754 0.0237754265 29262.1146
53 -279.6023696168 0.530E-03 0.8312216971 0.0237583003 29353.5210
54 -279.6024893518 0.534E-03 0.8319672137 0.0237776925 29680.0898
55 -279.6024905522 0.524E-03 0.8320388583 0.0237757331 29926.4203
56 -279.6023997015 0.523E-03 0.8314060392 0.0237632348 30188.5093
58 -279.6024175621 0.510E-03 0.8312226810 0.0237746898 30508.8595
59 -279.6024763544 0.505E-03 0.8317325995 0.0237815675 30694.0053
60 -279.6024623661 0.496E-03 0.8316921900 0.0237782730 30800.1883
61 -279.6023649056 0.497E-03 0.8311827204 0.0237592994 31307.3307
63 -279.6024374386 0.484E-03 0.8313710774 0.0237777795 31547.8140
64 -279.6023316852 0.488E-03 0.8305540414 0.0237638964 31823.3936
65 -279.6022848384 0.483E-03 0.8302994988 0.0237559893 31828.8634
67 -279.6023234051 0.483E-03 0.8306377758 0.0237586751 32220.9663
68 -279.6023807700 0.479E-03 0.8310639889 0.0237665937 32337.7217
69 -279.6023818877 0.472E-03 0.8309848321 0.0237687958 32629.9159
70 -279.6023522022 0.467E-03 0.8306957452 0.0237659772 32782.0106
71 -279.6022566977 0.470E-03 0.8301125192 0.0237500390 33069.2237
72 -279.6022597360 0.463E-03 0.8299523052 0.0237550225 33250.5653
74 -279.6022460582 0.453E-03 0.8298207669 0.0237538263 33695.6213
75 -279.6021951251 0.450E-03 0.8295643028 0.0237436601 33883.9704
76 -279.6022090288 0.444E-03 0.8297357298 0.0237448545 33980.1883
77 -279.6022146552 0.438E-03 0.8297257520 0.0237461591 34361.3519
78 -279.6022460298 0.434E-03 0.8299571697 0.0237505284 34635.8182
79 -279.6022153404 0.429E-03 0.8297544717 0.0237458015 34860.8763
80 -279.6022503304 0.425E-03 0.8300786456 0.0237488095 35025.2125
81 -279.6022225220 0.419E-03 0.8300297868 0.0237409734 35418.2434
82 -279.6022478752 0.415E-03 0.8302113789 0.0237447759 35463.7536
83 -279.6022098206 0.411E-03 0.8297883627 0.0237424312 35697.5454
84 -279.6021817736 0.408E-03 0.8295281479 0.0237396781 35766.0377
85 -279.6021404852 0.405E-03 0.8291218050 0.0237366011 35947.5553
86 -279.6021770211 0.402E-03 0.8293246628 0.0237433286 36238.7713
87 -279.6020828411 0.408E-03 0.8286149305 0.0237306220 36540.6993
88 -279.6020582996 0.404E-03 0.8284710924 0.0237269556 36742.6333
89 -279.6020932393 0.401E-03 0.8285367827 0.0237368103 36751.1823
90 -279.6020677907 0.389E-03 0.8282656352 0.0237370294 37020.3166
91 -279.6020553089 0.385E-03 0.8283326861 0.0237319848 37206.3336
92 -279.6019930379 0.385E-03 0.8279335367 0.0237214306 37376.0463
93 -279.6019630145 0.382E-03 0.8277888777 0.0237147208 37556.9758
94 -279.6020184168 0.382E-03 0.8281519819 0.0237235035 37799.2520
95 -279.6020058503 0.379E-03 0.8281331338 0.0237202496 37936.1734
96 -279.6019949960 0.375E-03 0.8280736256 0.0237177930 37992.6886
97 -279.6019785840 0.371E-03 0.8279611599 0.0237163727 38206.4333
98 -279.6020025531 0.368E-03 0.8279898069 0.0237234062 38535.4023
101 -279.6019262960 0.360E-03 0.8274941989 0.0237117518 38723.9332
103 -279.6020022077 0.355E-03 0.8280510153 0.0237224070 38968.0173
104 -279.6020861750 0.362E-03 0.8285456582 0.0237378673 39322.2356
105 -279.6020603442 0.359E-03 0.8283321338 0.0237344429 39563.2774
106 -279.6020415555 0.356E-03 0.8282160733 0.0237320263 39772.9087
108 -279.6019840970 0.352E-03 0.8278775558 0.0237218768 39947.6074
110 -279.6019517339 0.350E-03 0.8277921636 0.0237136937 40018.3620
111 -279.6019512561 0.346E-03 0.8279181496 0.0237104703 40289.2445
112 -279.6020370426 0.354E-03 0.8284173655 0.0237253236 40566.8421
113 -279.6019911643 0.354E-03 0.8281500299 0.0237171329 40596.6883
114 -279.6020377013 0.354E-03 0.8284464320 0.0237241266 40835.8684
115 -279.6020223535 0.351E-03 0.8283777140 0.0237203475 41036.8903
116 -279.6020584040 0.350E-03 0.8287152204 0.0237234289 41211.3125
117 -279.6020826186 0.347E-03 0.8287936026 0.0237298408 41307.7773
118 -279.6020587969 0.345E-03 0.8287373189 0.0237237190 41320.2411
119 -279.6020169130 0.345E-03 0.8284207786 0.0237181951 41519.9880
120 -279.6020330564 0.342E-03 0.8286093353 0.0237188314 41724.6173
121 -279.6020837677 0.343E-03 0.8289467370 0.0237265662 41966.7540
123 -279.6020599914 0.339E-03 0.8287206283 0.0237253706 42327.6564
124 -279.6020510727 0.336E-03 0.8287368549 0.0237226544 42562.8466
125 -279.6020290467 0.334E-03 0.8286049263 0.0237193535 42852.3168
126 -279.6020491748 0.332E-03 0.8287540813 0.0237223318 43372.6639
128 -279.6020303429 0.324E-03 0.8285037039 0.0237225011 43551.9614
129 -279.6020411517 0.322E-03 0.8285396834 0.0237247992 43658.4984
131 -279.6020102109 0.318E-03 0.8283815589 0.0237191355 43757.6884
132 -279.6020143656 0.316E-03 0.8283835370 0.0237201634 43939.0703
133 -279.6019603610 0.318E-03 0.8280458388 0.0237108264 44011.5207
134 -279.6019251838 0.318E-03 0.8278158590 0.0237055593 44098.2553
135 -279.6018904799 0.317E-03 0.8276651324 0.0236982080 44311.0337
136 -279.6018898865 0.315E-03 0.8276273481 0.0236992460 44351.3604
137 -279.6019018456 0.313E-03 0.8276912789 0.0237016897 44538.4142
138 -279.6019032721 0.310E-03 0.8277923598 0.0237002655 44764.6867
139 -279.6019015583 0.305E-03 0.8277932983 0.0236992014 45024.4994
140 -279.6018877119 0.303E-03 0.8276778095 0.0236973476 45111.0488
141 -279.6018776945 0.301E-03 0.8276092490 0.0236957651 45145.8865
142 -279.6019071346 0.301E-03 0.8277297184 0.0237019911 45265.6686
143 -279.6018834009 0.299E-03 0.8275669703 0.0236989911 45558.7263
144 -279.6018578323 0.298E-03 0.8274457044 0.0236937931 45787.8864
145 -279.6018557699 0.296E-03 0.8274223859 0.0236942290 45922.8985
147 -279.6018345497 0.293E-03 0.8272331948 0.0236923108 46129.5523
148 -279.6018447187 0.290E-03 0.8270990990 0.0236991174 46350.9014
149 -279.6018321935 0.289E-03 0.8270081795 0.0236968570 46454.5593
150 -279.6018279143 0.287E-03 0.8269990367 0.0236960321 46723.5132
151 -279.6018266272 0.285E-03 0.8270220734 0.0236946390 46726.1202
152 -279.6018775524 0.288E-03 0.8274023983 0.0237013506 46999.7297
153 -279.6018874823 0.286E-03 0.8274973899 0.0237021640 47225.8134
154 -279.6018977517 0.284E-03 0.8275541950 0.0237046167 47367.5566
155 -279.6018745121 0.283E-03 0.8273446101 0.0237021704 47640.6648
156 -279.6018678851 0.282E-03 0.8272908199 0.0237013317 47913.8256
158 -279.6018642451 0.278E-03 0.8273186223 0.0236993533 48137.1574
159 -279.6018615363 0.274E-03 0.8273299758 0.0236982690 48149.4333
160 -279.6018484270 0.273E-03 0.8271670136 0.0236977540 48357.7818
161 -279.6018740648 0.273E-03 0.8273452509 0.0237014761 48477.2627
162 -279.6018784156 0.271E-03 0.8273901516 0.0237014974 48600.8904
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.598595 GB ] [ VIRT MEM : 35.326340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235912.971060 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911738
.. >>>>> [ RES MEM : 30.598595 GB ] [ VIRT MEM : 35.326340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235913.137631 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911738
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8488938971802823
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46553645
# PT2 -0.13634196 0.00027086
# rPT2 -0.13318527 0.00026459
#
# E+PT2 -279.60187842 0.00027086
# E+rPT2 -279.59872173 0.00026459
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 8.956684648933150E-003
E = -279.465536453352
Variance = 0.827390151613531
PT norm = 0.153952906348699
PT2 = -0.136341962250028
rPT2 = -0.133185271878450
E+PT2 = -279.601878415602 +/- 2.708641181058569E-004
E+rPT2 = -279.598721725230 +/- 2.645928708719157E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.43262508979
Vee = 305.764456209512
Vecp = 0.000000000000000E+000
T = 279.094905872662
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1369 -279.62165196
-0.1391 -279.62066643
-0.1406 -279.62204544
-0.1418 -279.62537404
-0.1426 -279.63186639
-0.1456 -279.63513519
-0.1517 -279.63648762
=========== ===================
* Number of unique beta determinants 4645927
* Number of unique alpha determinants 4697916
.. >>>>> [ RES MEM : 45.618713 GB ] [ VIRT MEM : 57.851578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276851.786813 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886078
* Number of threads for diagonalization 72
* Memory(Gb) 125.1284949369729
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
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