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Date: 05/11/2020 08:41:20
===============
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 : pyridazine
Task server running : tcp://172.28.1.76:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020646 s ] [ CPU TIME: 1.376401 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054200 s ] [ CPU TIME: 3.486628 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057800 s ] [ CPU TIME: 3.718259 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059782 s ] [ CPU TIME: 3.846588 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067538 s ] [ CPU TIME: 4.335849 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071359 s ] [ CPU TIME: 4.584629 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076858 s ] [ CPU TIME: 4.918649 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081079 s ] [ CPU TIME: 5.169048 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085617 s ] [ CPU TIME: 5.475833 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087024 s ] [ CPU TIME: 5.573155 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013199 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237842 s ] [ CPU TIME: 14.493720 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.241823 s ] [ CPU TIME: 14.764744 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013363 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.245041 s ] [ CPU TIME: 14.983949 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013374 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.248037 s ] [ CPU TIME: 15.188451 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 113.518476486206 MB
Number of AO integrals : 9772013
cpu time : 373.269964000000 s
wall time : 5.99383521080017 s ( x 62.2756467057039 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.128853 GB ] [ VIRT MEM : 5.193398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.108589 s ] [ CPU TIME: 379.321434 s ] <<<<< ..
Buffers : 39.22267 MB / core
21.81818 % in 4.22656416893005 s 149.441486358643 MB
Molecular integrals provided:
Size of MO map 151.326156616211 MB
Number of MO integrals: 7809105
cpu time : 357.390188000000 s
wall time : 6.11705899238586 s ( x 58.4251661533520 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.722187 GB ] [ VIRT MEM : 5.848057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.205970 s ] [ CPU TIME: 736.779380 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.722187 GB ] [ VIRT MEM : 5.848057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.219322 s ] [ CPU TIME: 737.711674 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.722912 GB ] [ VIRT MEM : 5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.309127 s ] [ CPU TIME: 744.042945 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.722912 GB ] [ VIRT MEM : 5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.309897 s ] [ CPU TIME: 744.097299 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.725929 GB ] [ VIRT MEM : 5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.329190 s ] [ CPU TIME: 745.468021 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.726089 GB ] [ VIRT MEM : 5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.355487 s ] [ CPU TIME: 747.306802 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.726089 GB ] [ VIRT MEM : 5.851967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.356253 s ] [ CPU TIME: 747.361941 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.726299 GB ] [ VIRT MEM : 5.854954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.357396 s ] [ CPU TIME: 747.436507 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.739910 GB ] [ VIRT MEM : 5.878414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.360082 s ] [ CPU TIME: 747.625421 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.739910 GB ] [ VIRT MEM : 5.878414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.360863 s ] [ CPU TIME: 747.681148 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.739910 GB ] [ VIRT MEM : 5.878414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.378802 s ] [ CPU TIME: 748.952257 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.739910 GB ] [ VIRT MEM : 5.878414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.379548 s ] [ CPU TIME: 749.005540 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.743809 GB ] [ VIRT MEM : 7.771000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.455239 s ] [ CPU TIME: 807.049707 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.743809 GB ] [ VIRT MEM : 7.771000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.485571 s ] [ CPU TIME: 807.954714 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.745773 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.517451 s ] [ CPU TIME: 809.990530 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.745773 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.518680 s ] [ CPU TIME: 810.073267 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.746243 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.546995 s ] [ CPU TIME: 811.549260 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.746243 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.549846 s ] [ CPU TIME: 811.743338 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.746433 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.570325 s ] [ CPU TIME: 813.136286 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.746433 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.571080 s ] [ CPU TIME: 813.188664 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.746433 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.583809 s ] [ CPU TIME: 814.061833 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.746433 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.584653 s ] [ CPU TIME: 814.120374 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.746433 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.585000 s ] [ CPU TIME: 814.145030 s ] <<<<< ..
* Nuclear repulsion energy 208.2702930850542
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.746433 GB ] [ VIRT MEM : 7.837219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.609056 s ] [ CPU TIME: 815.800841 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.752045 GB ] [ VIRT MEM : 7.840206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.618554 s ] [ CPU TIME: 816.460887 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.752045 GB ] [ VIRT MEM : 7.840206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.619378 s ] [ CPU TIME: 816.518102 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.752045 GB ] [ VIRT MEM : 7.840206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.631396 s ] [ CPU TIME: 817.346257 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.753174 GB ] [ VIRT MEM : 7.840206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.676304 s ] [ CPU TIME: 820.513807 s ] <<<<< ..
* Energy of state 1 -262.6698734462216
* 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 : 1.754917 GB ] [ VIRT MEM : 7.844955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.720686 s ] [ CPU TIME: 823.640513 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.754917 GB ] [ VIRT MEM : 7.844955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.721539 s ] [ CPU TIME: 823.701617 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.755524 GB ] [ VIRT MEM : 7.847942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.722543 s ] [ CPU TIME: 823.773153 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.755524 GB ] [ VIRT MEM : 7.847942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.722911 s ] [ CPU TIME: 823.800006 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.755524 GB ] [ VIRT MEM : 7.847942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.723277 s ] [ CPU TIME: 823.826301 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6698734462216
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 98
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 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.757938 GB ] [ VIRT MEM : 7.858665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.783197 s ] [ CPU TIME: 827.357361 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.758186 GB ] [ VIRT MEM : 7.858665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.490112 s ] [ CPU TIME: 839.766818 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.758186 GB ] [ VIRT MEM : 7.858665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.496819 s ] [ CPU TIME: 840.223019 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 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.758240 GB ] [ VIRT MEM : 7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.536374 s ] [ CPU TIME: 842.985322 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3779445045240429E-11
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.66987345
# PT2 -1.03777522 0.00000000
# rPT2 -0.67680673 0.00000000
#
# E+PT2 -263.70764867 0.00000000
# E+rPT2 -263.34668018 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.669873446222
Variance = 2.73373416882654
PT norm = 0.730301698785915
PT2 = -1.03777522061765
rPT2 = -0.676806731704699
E+PT2 = -263.707648666839 +/- 0.000000000000000E+000
E+rPT2 = -263.346680177926 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.758240 GB ] [ VIRT MEM : 7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.538390 s ] [ CPU TIME: 843.128580 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 = 208.270293085054
Ven = -1029.81387963818
Vee = 296.488940388511
Vecp = 0.000000000000000E+000
T = 262.384772718394
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.758274 GB ] [ VIRT MEM : 7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.577544 s ] [ CPU TIME: 845.853620 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.758274 GB ] [ VIRT MEM : 7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.580759 s ] [ CPU TIME: 846.069583 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.758274 GB ] [ VIRT MEM : 7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.583964 s ] [ CPU TIME: 846.283704 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.758511 GB ] [ VIRT MEM : 7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.607820 s ] [ CPU TIME: 847.922868 s ] <<<<< ..
* Energy of state 1 -262.6955491797099
* S^2 of state 1 0.1372387852024996E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.758682 GB ] [ VIRT MEM : 7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.656389 s ] [ CPU TIME: 851.315789 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.758682 GB ] [ VIRT MEM : 7.858673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.656764 s ] [ CPU TIME: 851.342574 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6955491797099
.. >>>>> [ RES MEM : 1.762707 GB ] [ VIRT MEM : 7.861660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.663884 s ] [ CPU TIME: 851.846294 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.762707 GB ] [ VIRT MEM : 7.861660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.664253 s ] [ CPU TIME: 851.872715 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) 0.5893142335116864E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -263.6667661983 0.00 2.6915133091 0.4414357131 0.4519
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.765129 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.135323 s ] [ CPU TIME: 867.266430 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.765129 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.135702 s ] [ CPU TIME: 867.292990 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 0.3670792539624640E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.69554918
# PT2 -0.97121702 0.00000000
# rPT2 -0.67378448 0.00000000
#
# E+PT2 -263.66676620 0.00000000
# E+rPT2 -263.36933366 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.372387852024996E-002
E = -262.695549179710
Variance = 2.69151330913259
PT norm = 0.664406286195261
PT2 = -0.971217018571928
rPT2 = -0.673784484261937
E+PT2 = -263.666766198282 +/- 0.000000000000000E+000
E+rPT2 = -263.369333663972 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1029.77766858781
Vee = 296.411335658732
Vecp = 0.000000000000000E+000
T = 262.400490664313
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6768 -268.41973662
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.765274 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.177758 s ] [ CPU TIME: 870.152997 s ] <<<<< ..
* Energy of state 1 -262.7101302915592
* S^2 of state 1 0.1407338402722057E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.765442 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.228567 s ] [ CPU TIME: 873.740637 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.765442 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.228939 s ] [ CPU TIME: 873.767789 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7101302915592
.. >>>>> [ RES MEM : 1.765442 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.233227 s ] [ CPU TIME: 874.074986 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.765442 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.233612 s ] [ CPU TIME: 874.102610 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) 0.5947294458746910E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -263.6471170638 0.00 2.6654788728 0.4012787823 0.4516
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.765495 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.702297 s ] [ CPU TIME: 891.142190 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.765495 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.702681 s ] [ CPU TIME: 891.170116 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 0.5678597355643918E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.71013029
# PT2 -0.93698677 0.00000000
# rPT2 -0.66866550 0.00000000
#
# E+PT2 -263.64711706 0.00000000
# E+rPT2 -263.37879579 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.407338402722057E-002
E = -262.710130291559
Variance = 2.66547887279346
PT norm = 0.633465691486742
PT2 = -0.936986772271819
rPT2 = -0.668665496197735
E+PT2 = -263.647117063831 +/- 0.000000000000000E+000
E+rPT2 = -263.378795787757 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1029.75354918392
Vee = 296.361964626740
Vecp = 0.000000000000000E+000
T = 262.411161180568
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6738 -264.61478142
-0.6768 -265.87109151
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.765537 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.742777 s ] [ CPU TIME: 893.958524 s ] <<<<< ..
* Energy of state 1 -262.7240349204534
* S^2 of state 1 0.1978946474879804E-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 : 1.765633 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.794645 s ] [ CPU TIME: 897.568672 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.765633 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.795017 s ] [ CPU TIME: 897.595472 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7240349204534
.. >>>>> [ RES MEM : 1.765633 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.799330 s ] [ CPU TIME: 897.899848 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.765633 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.799704 s ] [ CPU TIME: 897.926922 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) 0.6055598706007003E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -263.6309213111 0.00 2.6364831165 0.3746699045 0.7596
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.766106 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.577316 s ] [ CPU TIME: 921.126031 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.766106 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.577698 s ] [ CPU TIME: 921.152403 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 0.7586983889098377E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.72403492
# PT2 -0.90688639 0.00000000
# rPT2 -0.65971212 0.00000000
#
# E+PT2 -263.63092131 0.00000000
# E+rPT2 -263.38374704 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.978946474879804E-002
E = -262.724034920453
Variance = 2.63648311650409
PT norm = 0.612102854495304
PT2 = -0.906886390667298
rPT2 = -0.659712115403801
E+PT2 = -263.630921311121 +/- 0.000000000000000E+000
E+rPT2 = -263.383747035857 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1029.72137593275
Vee = 296.307439665916
Vecp = 0.000000000000000E+000
T = 262.419608261322
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6687 -263.74856994
-0.6738 -264.02538257
-0.6768 -264.62450330
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.767059 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.619505 s ] [ CPU TIME: 923.929610 s ] <<<<< ..
* Energy of state 1 -262.7348741641853
* S^2 of state 1 0.1059691038603202E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.767128 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.670081 s ] [ CPU TIME: 927.443622 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.767128 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.670475 s ] [ CPU TIME: 927.472067 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7348741641853
.. >>>>> [ RES MEM : 1.767128 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.674785 s ] [ CPU TIME: 927.781072 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.767128 GB ] [ VIRT MEM : 7.863930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.675157 s ] [ CPU TIME: 927.808202 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) 0.6272207200527191E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -263.6197909348 0.00 2.6121731569 0.3570706928 0.6758
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.767509 GB ] [ VIRT MEM : 7.864071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.372352 s ] [ CPU TIME: 961.835956 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.767509 GB ] [ VIRT MEM : 7.864071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.372738 s ] [ CPU TIME: 961.862114 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 0.9064648143643396E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.73487416
# PT2 -0.88491677 0.00000000
# rPT2 -0.65207861 0.00000000
#
# E+PT2 -263.61979093 0.00000000
# E+rPT2 -263.38695277 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.059691038603202E-002
E = -262.734874164185
Variance = 2.61217315687280
PT norm = 0.597553924580749
PT2 = -0.884916770651337
rPT2 = -0.652078609727654
E+PT2 = -263.619790934837 +/- 0.000000000000000E+000
E+rPT2 = -263.386952773913 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1029.77083923873
Vee = 296.319399967959
Vecp = 0.000000000000000E+000
T = 262.446272021532
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6597 -263.66079723
-0.6687 -263.70896532
-0.6738 -263.88102830
-0.6768 -264.26558064
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.768559 GB ] [ VIRT MEM : 7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.420680 s ] [ CPU TIME: 965.028671 s ] <<<<< ..
* Energy of state 1 -262.7449372337272
* S^2 of state 1 0.1316971721685213E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 36
* Number of unique alpha determinants 37
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.768738 GB ] [ VIRT MEM : 7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.472493 s ] [ CPU TIME: 968.562290 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.768738 GB ] [ VIRT MEM : 7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.472865 s ] [ CPU TIME: 968.589190 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7449372337272
.. >>>>> [ RES MEM : 1.768738 GB ] [ VIRT MEM : 7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.477328 s ] [ CPU TIME: 968.904175 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.768738 GB ] [ VIRT MEM : 7.875954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.477704 s ] [ CPU TIME: 968.931422 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) 0.6705424189567566E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
73 -263.6008656192 0.854E-02 2.5946059416 0.3354959463 1.0010
78 -263.6114467965 0.00 2.5901226225 0.3431591623 1.0585
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.769733 GB ] [ VIRT MEM : 7.876015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.552314 s ] [ CPU TIME: 1033.622506 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.769733 GB ] [ VIRT MEM : 7.876015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.552697 s ] [ CPU TIME: 1033.649012 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 0.1042274994859494
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.74493723
# PT2 -0.86650956 0.00000000
# rPT2 -0.64512798 0.00000000
#
# E+PT2 -263.61144680 0.00000000
# E+rPT2 -263.39006522 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.316971721685213E-002
E = -262.744937233727
Variance = 2.59012262246825
PT norm = 0.585797885184394
PT2 = -0.866509562731719
rPT2 = -0.645127984130062
E+PT2 = -263.611446796459 +/- 0.000000000000000E+000
E+rPT2 = -263.390065217857 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1029.77572155388
Vee = 296.307370319221
Vecp = 0.000000000000000E+000
T = 262.453120915880
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6521 -263.67894924
-0.6597 -263.66937449
-0.6687 -263.69644193
-0.6738 -263.81708618
-0.6768 -264.09706607
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.773201 GB ] [ VIRT MEM : 7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.606989 s ] [ CPU TIME: 1037.295088 s ] <<<<< ..
* Energy of state 1 -262.7597084983743
* S^2 of state 1 0.1875390124940669E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 66
* Number of unique alpha determinants 67
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.773262 GB ] [ VIRT MEM : 7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.673762 s ] [ CPU TIME: 1041.861380 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.773262 GB ] [ VIRT MEM : 7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.674133 s ] [ CPU TIME: 1041.888184 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7597084983743
.. >>>>> [ RES MEM : 1.773262 GB ] [ VIRT MEM : 7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.678546 s ] [ CPU TIME: 1042.199936 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.773262 GB ] [ VIRT MEM : 7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.678914 s ] [ CPU TIME: 1042.226291 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) 0.7571858167648315E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -263.5689782035 0.408E-01 2.5931068830 0.3062510777 1.0021
154 -263.5989562337 0.00 2.5541520935 0.3247374901 1.5932
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.773453 GB ] [ VIRT MEM : 7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.288949 s ] [ CPU TIME: 1146.149360 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.773453 GB ] [ VIRT MEM : 7.876083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.289335 s ] [ CPU TIME: 1146.174178 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 0.1241921903761033
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.75970850
# PT2 -0.83924774 0.00000000
# rPT2 -0.63352003 0.00000000
#
# E+PT2 -263.59895623 0.00000000
# E+rPT2 -263.39322853 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.875390124940669E-002
E = -262.759708498374
Variance = 2.55415209348495
PT norm = 0.569857429582571
PT2 = -0.839247735321087
rPT2 = -0.633520030665942
E+PT2 = -263.598956233695 +/- 0.000000000000000E+000
E+rPT2 = -263.393228529040 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1029.81855876591
Vee = 296.306870854205
Vecp = 0.000000000000000E+000
T = 262.481686328278
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6451 -263.56587059
-0.6521 -263.60338305
-0.6597 -263.62398034
-0.6687 -263.65452785
-0.6738 -263.74033623
-0.6768 -263.93820258
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.778355 GB ] [ VIRT MEM : 7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.567337 s ] [ CPU TIME: 1165.746868 s ] <<<<< ..
* Energy of state 1 -262.7804329984203
* S^2 of state 1 0.2480996442158209E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 126
* Number of unique alpha determinants 125
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.778538 GB ] [ VIRT MEM : 7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.625566 s ] [ CPU TIME: 1169.694603 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.778538 GB ] [ VIRT MEM : 7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.625948 s ] [ CPU TIME: 1169.722232 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7804329984203
.. >>>>> [ RES MEM : 1.778538 GB ] [ VIRT MEM : 7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.630723 s ] [ CPU TIME: 1170.060027 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.778538 GB ] [ VIRT MEM : 7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.631096 s ] [ CPU TIME: 1170.086985 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) 0.9304726123809814E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4511697651 0.162 2.5134208675 0.2269967505 1.0851
209 -263.5822241564 0.331E-02 2.5011156587 0.3006034685 2.0880
313 -263.5851262934 0.00 2.5072827960 0.3018157274 2.7690
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.778633 GB ] [ VIRT MEM : 7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.418616 s ] [ CPU TIME: 1356.955395 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.778633 GB ] [ VIRT MEM : 7.880154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.418985 s ] [ CPU TIME: 1356.978439 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 0.1517234957322331
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.78043300
# PT2 -0.80469330 0.00000000
# rPT2 -0.61813149 0.00000000
#
# E+PT2 -263.58512629 0.00000000
# E+rPT2 -263.39856449 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.480996442158209E-002
E = -262.780432998420
Variance = 2.50728279597060
PT norm = 0.549377581816467
PT2 = -0.804693295025404
rPT2 = -0.618131489800784
E+PT2 = -263.585126293446 +/- 0.000000000000000E+000
E+rPT2 = -263.398564488221 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1029.81801200205
Vee = 296.273983018632
Vecp = 0.000000000000000E+000
T = 262.493302899944
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6335 -263.61290088
-0.6451 -263.59407331
-0.6521 -263.60430306
-0.6597 -263.61458672
-0.6687 -263.63421417
-0.6738 -263.69078363
-0.6768 -263.82526106
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.790436 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.693577 s ] [ CPU TIME: 1376.230380 s ] <<<<< ..
* Energy of state 1 -262.8092766424563
* S^2 of state 1 0.2800418089357063E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 220
* Number of unique alpha determinants 220
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.790436 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.756688 s ] [ CPU TIME: 1380.257027 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.790436 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.757056 s ] [ CPU TIME: 1380.283351 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8092766424563
.. >>>>> [ RES MEM : 1.790436 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.762158 s ] [ CPU TIME: 1380.644090 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.790436 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.762511 s ] [ CPU TIME: 1380.669351 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) 0.1277046203613281E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4116148720 0.184 2.4086064724 0.1981891055 1.4502
232 -263.5636010582 0.392E-02 2.4263830125 0.2722688682 2.4595
391 -263.5660475971 0.314E-02 2.4384696866 0.2726190257 3.4778
538 -263.5679618549 0.253E-02 2.4424872294 0.2733458821 4.5087
628 -263.5700483259 0.00 2.4416413492 0.2746815850 5.0742
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.789051 GB ] [ VIRT MEM : 8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.857827 s ] [ CPU TIME: 1733.229783 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.789051 GB ] [ VIRT MEM : 8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.858201 s ] [ CPU TIME: 1733.254124 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 0.1893458228326700
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.80927664
# PT2 -0.76077168 0.00000000
# rPT2 -0.59683272 0.00000000
#
# E+PT2 -263.57004833 0.00000000
# E+rPT2 -263.40610937 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.800418089357063E-002
E = -262.809276642456
Variance = 2.44164134917833
PT norm = 0.524100739349665
PT2 = -0.760771683414984
rPT2 = -0.596832724639090
E+PT2 = -263.570048325871 +/- 0.000000000000000E+000
E+rPT2 = -263.406109367095 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1029.81819647477
Vee = 296.230436189709
Vecp = 0.000000000000000E+000
T = 262.508190557547
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6181 -263.61753151
-0.6335 -263.61575349
-0.6451 -263.60625466
-0.6521 -263.60920672
-0.6597 -263.61393489
-0.6687 -263.62527441
-0.6738 -263.66079637
=========== ===================
* Number of unique alpha determinants 363
* Number of unique beta determinants 363
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.789154 GB ] [ VIRT MEM : 8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.912246 s ] [ CPU TIME: 1736.911423 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.789154 GB ] [ VIRT MEM : 8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.913228 s ] [ CPU TIME: 1736.980884 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.789154 GB ] [ VIRT MEM : 8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.914528 s ] [ CPU TIME: 1737.072280 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.789154 GB ] [ VIRT MEM : 8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.915277 s ] [ CPU TIME: 1737.125689 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.789154 GB ] [ VIRT MEM : 8.013130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.915637 s ] [ CPU TIME: 1737.151336 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) 0.2894476056098938E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.8092773359 0.028017 0.193E-01
2 -262.8458555235 0.036889 0.169E-02
3 -262.8462753822 0.036054 0.525E-04
4 -262.8463287276 0.036566 0.154E-05
5 -262.8463308713 0.036531 0.795E-07
6 -262.8463309490 0.036514 0.222E-08
7 -262.8463309520 0.036514 0.520E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.790119 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.992069 s ] [ CPU TIME: 1742.625968 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.790119 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.992477 s ] [ CPU TIME: 1742.655400 s ] <<<<< ..
* Energy of state 1 -262.8463309519582
* S^2 of state 1 0.3651405264546579E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.790302 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.071749 s ] [ CPU TIME: 1747.481066 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.790302 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.072127 s ] [ CPU TIME: 1747.508721 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 57
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8463309519582
.. >>>>> [ RES MEM : 1.790302 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.082466 s ] [ CPU TIME: 1748.248061 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.790302 GB ] [ VIRT MEM : 8.017040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.082841 s ] [ CPU TIME: 1748.275402 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 57
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1970360279083252E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5536908181 0.543E-03 2.3560426951 0.2444144868 2.4949
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.794140 GB ] [ VIRT MEM : 8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.186042 s ] [ CPU TIME: 1958.849207 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.794140 GB ] [ VIRT MEM : 8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.186434 s ] [ CPU TIME: 1958.873755 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 57
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2368487206558465
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.84633095
# PT2 -0.70756262 0.00018691
# rPT2 -0.56856449 0.00015020
#
# E+PT2 -263.55389357 0.00018691
# E+rPT2 -263.41489544 0.00015020
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.651405264546579E-002
E = -262.846330951958
Variance = 2.35675939058362
PT norm = 0.494441156785433
PT2 = -0.707562616437873
rPT2 = -0.568564486571138
E+PT2 = -263.553893568396 +/- 1.869149067132837E-004
E+rPT2 = -263.414895438529 +/- 1.501961458944060E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1029.98420129250
Vee = 296.277842216291
Vecp = 0.000000000000000E+000
T = 262.589735039201
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5968 -263.59161138
-0.6181 -263.60180827
-0.6335 -263.60525965
-0.6451 -263.60250347
-0.6521 -263.60464591
-0.6597 -263.60788262
-0.6687 -263.61525561
=========== ===================
* Number of unique alpha determinants 624
* Number of unique beta determinants 623
.. >>>>> [ RES MEM : 1.794277 GB ] [ VIRT MEM : 8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.240575 s ] [ CPU TIME: 1962.349900 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) 0.5363050848245621E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.8463959879 0.036552 0.223E-01
2 -262.8920665233 0.041471 0.204E-02
3 -262.8926644551 0.040166 0.629E-04
4 -262.8927364250 0.040651 0.267E-05
5 -262.8927404810 0.040574 0.834E-07
6 -262.8927406073 0.040569 0.211E-08
7 -262.8927406102 0.040569 0.553E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.797855 GB ] [ VIRT MEM : 8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.281265 s ] [ CPU TIME: 1965.212901 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.797855 GB ] [ VIRT MEM : 8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.281666 s ] [ CPU TIME: 1965.241488 s ] <<<<< ..
* Energy of state 1 -262.8927406101769
* S^2 of state 1 0.4056918160896448E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.797882 GB ] [ VIRT MEM : 8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.389561 s ] [ CPU TIME: 1970.941228 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.797882 GB ] [ VIRT MEM : 8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.389941 s ] [ CPU TIME: 1970.968512 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 73
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8927406101769
.. >>>>> [ RES MEM : 1.798065 GB ] [ VIRT MEM : 8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.399078 s ] [ CPU TIME: 1971.613211 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.798065 GB ] [ VIRT MEM : 8.029602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.399468 s ] [ CPU TIME: 1971.640931 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 73
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3356702327728271E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5379621315 0.510E-03 2.2505333281 0.2112790668 4.4203
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.822685 GB ] [ VIRT MEM : 8.056973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.456403 s ] [ CPU TIME: 2315.133519 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.822685 GB ] [ VIRT MEM : 8.056973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.456781 s ] [ CPU TIME: 2315.158690 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 73
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2949384871011029
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.89274061
# PT2 -0.64540384 0.00021527
# rPT2 -0.53277231 0.00017770
#
# E+PT2 -263.53814445 0.00021527
# E+rPT2 -263.42551292 0.00017770
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.056918160896448E-002
E = -262.892740610177
Variance = 2.24992149884971
PT norm = 0.459789624985011
PT2 = -0.645403841887461
rPT2 = -0.532772312423875
E+PT2 = -263.538144452064 +/- 2.152701921677970E-004
E+rPT2 = -263.425512922601 +/- 1.777026888184649E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.04945123411
Vee = 296.238247440430
Vecp = 0.000000000000000E+000
T = 262.648170098447
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5686 -263.58355589
-0.5968 -263.58680727
-0.6181 -263.59304159
-0.6335 -263.59663372
-0.6451 -263.59642372
-0.6521 -263.59834290
-0.6597 -263.60086676
=========== ===================
* Number of unique alpha determinants 1078
* Number of unique beta determinants 1078
.. >>>>> [ RES MEM : 1.822723 GB ] [ VIRT MEM : 8.056973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.524704 s ] [ CPU TIME: 2319.650713 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) 0.1009931787848473E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.8927610433 0.040625 0.248E-01
2 -262.9491641555 0.045550 0.197E-02
3 -262.9498473122 0.044205 0.576E-04
4 -262.9499236671 0.044625 0.223E-05
5 -262.9499267245 0.044624 0.114E-06
6 -262.9499268743 0.044612 0.506E-08
7 -262.9499268816 0.044611 0.235E-09
8 -262.9499268819 0.044611 0.703E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.829666 GB ] [ VIRT MEM : 8.056973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.608995 s ] [ CPU TIME: 2325.547594 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.828308 GB ] [ VIRT MEM : 8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.609607 s ] [ CPU TIME: 2325.591364 s ] <<<<< ..
* Energy of state 1 -262.9499268819485
* S^2 of state 1 0.4461051314103327E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.828968 GB ] [ VIRT MEM : 8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.780466 s ] [ CPU TIME: 2334.026063 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.828968 GB ] [ VIRT MEM : 8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.780865 s ] [ CPU TIME: 2334.054667 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 90
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9499268819485
.. >>>>> [ RES MEM : 1.830486 GB ] [ VIRT MEM : 8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.789427 s ] [ CPU TIME: 2334.659722 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.830486 GB ] [ VIRT MEM : 8.053066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.789806 s ] [ CPU TIME: 2334.686776 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 90
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6129341721534729E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5241467356 0.642E-03 2.1109368575 0.1767776823 8.2896
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.882843 GB ] [ VIRT MEM : 8.096222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.767188 s ] [ CPU TIME: 2967.869364 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.882843 GB ] [ VIRT MEM : 8.096222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.767599 s ] [ CPU TIME: 2967.898801 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 90
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3647393520124050
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.94992688
# PT2 -0.57400649 0.00035332
# rPT2 -0.48776455 0.00030023
#
# E+PT2 -263.52393337 0.00035332
# E+rPT2 -263.43769144 0.00030023
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.461051314103327E-002
E = -262.949926881948
Variance = 2.10846616567596
PT norm = 0.420488513965968
PT2 = -0.574006491764395
rPT2 = -0.487764553155795
E+PT2 = -263.523933373713 +/- 3.533172708133808E-004
E+rPT2 = -263.437691435104 +/- 3.002329123330719E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.05499493813
Vee = 296.153649075332
Vecp = 0.000000000000000E+000
T = 262.681125895800
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5328 -263.56967416
-0.5686 -263.57521925
-0.5968 -263.57916607
-0.6181 -263.58406364
-0.6335 -263.58747809
-0.6451 -263.58844978
-0.6521 -263.59031632
=========== ===================
* Number of unique alpha determinants 1843
* Number of unique beta determinants 1843
.. >>>>> [ RES MEM : 1.883289 GB ] [ VIRT MEM : 8.096222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.836606 s ] [ CPU TIME: 2972.734739 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) 0.1914940774440765E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9499664724 0.044671 0.271E-01
2 -263.0175622557 0.047478 0.191E-02
3 -263.0183736800 0.045834 0.578E-04
4 -263.0184550723 0.046139 0.162E-05
5 -263.0184577880 0.046155 0.947E-07
6 -263.0184579214 0.046154 0.458E-08
7 -263.0184579283 0.046155 0.213E-09
8 -263.0184579286 0.046155 0.617E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.895844 GB ] [ VIRT MEM : 8.111610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.007717 s ] [ CPU TIME: 2984.952349 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.891708 GB ] [ VIRT MEM : 8.104721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.008723 s ] [ CPU TIME: 2985.025115 s ] <<<<< ..
* Energy of state 1 -263.0184579286122
* S^2 of state 1 0.4615453496552952E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.894852 GB ] [ VIRT MEM : 8.104721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.306501 s ] [ CPU TIME: 2998.685614 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.894852 GB ] [ VIRT MEM : 8.104721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.306902 s ] [ CPU TIME: 2998.714675 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.0184579286122
.. >>>>> [ RES MEM : 1.890331 GB ] [ VIRT MEM : 8.100132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.317483 s ] [ CPU TIME: 2999.463145 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.890331 GB ] [ VIRT MEM : 8.100132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.317879 s ] [ CPU TIME: 2999.491575 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10738
* Number of fragmented tasks 498
* Number of threads for PT2 72
* Memory (Gb) 0.1167822659015656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5139669316 0.394E-03 1.9431683803 0.1418759007 7.8700
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.025906 GB ] [ VIRT MEM : 8.225525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.575184 s ] [ CPU TIME: 3656.400687 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.025906 GB ] [ VIRT MEM : 8.225525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.575589 s ] [ CPU TIME: 3656.429803 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 0.4456182770211167
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.01845793
# PT2 -0.49513083 0.00036492
# rPT2 -0.43366459 0.00031962
#
# E+PT2 -263.51358876 0.00036492
# E+rPT2 -263.45212252 0.00031962
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.615453496552952E-002
E = -263.018457928612
Variance = 1.94167230055749
PT norm = 0.376479511948064
PT2 = -0.495130827487959
rPT2 = -0.433664586750483
E+PT2 = -263.513588756100 +/- 3.649179629908225E-004
E+rPT2 = -263.452122515363 +/- 3.196165312936236E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.08021890425
Vee = 296.066918081785
Vecp = 0.000000000000000E+000
T = 262.724549808803
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4878 -263.56780186
-0.5328 -263.56856112
-0.5686 -263.57155543
-0.5968 -263.57443894
-0.6181 -263.57797643
-0.6335 -263.58073829
-0.6451 -263.58196942
=========== ===================
* Number of unique alpha determinants 3148
* Number of unique beta determinants 3148
.. >>>>> [ RES MEM : 2.026779 GB ] [ VIRT MEM : 8.225525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.676827 s ] [ CPU TIME: 3663.553577 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) 0.3658490255475044E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0184851568 0.046173 0.270E-01
2 -263.0949290120 0.046320 0.189E-02
3 -263.0958583823 0.044679 0.570E-04
4 -263.0959478591 0.044942 0.195E-05
5 -263.0959510315 0.044946 0.120E-06
6 -263.0959512051 0.044939 0.503E-08
7 -263.0959512137 0.044940 0.216E-09
8 -263.0959512141 0.044940 0.786E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.043907 GB ] [ VIRT MEM : 8.249317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.140976 s ] [ CPU TIME: 3696.646628 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.035786 GB ] [ VIRT MEM : 8.235447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.142573 s ] [ CPU TIME: 3696.761790 s ] <<<<< ..
* Energy of state 1 -263.0959512140945
* S^2 of state 1 0.4494017243603207E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.041088 GB ] [ VIRT MEM : 8.235447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.563576 s ] [ CPU TIME: 3715.170285 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.041088 GB ] [ VIRT MEM : 8.235447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.563999 s ] [ CPU TIME: 3715.201091 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.0959512140945
.. >>>>> [ RES MEM : 2.031761 GB ] [ VIRT MEM : 8.226166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.575980 s ] [ CPU TIME: 3716.060793 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.031761 GB ] [ VIRT MEM : 8.226166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.576400 s ] [ CPU TIME: 3716.091168 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21966
* Number of fragmented tasks 743
* Number of threads for PT2 72
* Memory (Gb) 0.2277225911617279
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5091758369 0.999E-03 1.7406292966 0.1093792730 10.5245
8 -263.5077727066 0.763E-03 1.7310318921 0.1091747459 13.1969
9 -263.5080694089 0.737E-03 1.7316136343 0.1092915586 14.8611
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.267410 GB ] [ VIRT MEM : 8.437012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.732882 s ] [ CPU TIME: 4866.069502 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.267410 GB ] [ VIRT MEM : 8.437012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.733316 s ] [ CPU TIME: 4866.100268 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 0.5341204354002693
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.09595121
# PT2 -0.41226584 0.00058022
# rPT2 -0.37164076 0.00052304
#
# E+PT2 -263.50821705 0.00058022
# E+rPT2 -263.46759197 0.00052304
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.494017243603207E-002
E = -263.095951214094
Variance = 1.73265717540732
PT norm = 0.330624812120226
PT2 = -0.412265840492063
rPT2 = -0.371640760823351
E+PT2 = -263.508217054587 +/- 5.802177061484246E-004
E+rPT2 = -263.467591974918 +/- 5.230424851566897E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.03139348663
Vee = 295.928290415901
Vecp = 0.000000000000000E+000
T = 262.736858771584
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4337 -263.56028348
-0.4878 -263.56336772
-0.5328 -263.56503664
-0.5686 -263.56740987
-0.5968 -263.56974371
-0.6181 -263.57245403
-0.6335 -263.57469586
=========== ===================
* Number of unique alpha determinants 5528
* Number of unique beta determinants 5527
.. >>>>> [ RES MEM : 2.270538 GB ] [ VIRT MEM : 8.437012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.925157 s ] [ CPU TIME: 4879.689053 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) 0.7077643647789955E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0959527220 0.044942 0.259E-01
2 -263.1771631259 0.040553 0.157E-02
3 -263.1780722735 0.039091 0.499E-04
4 -263.1781586408 0.039213 0.117E-05
5 -263.1781609259 0.039205 0.619E-07
6 -263.1781610293 0.039198 0.260E-08
7 -263.1781610340 0.039198 0.102E-09
8 -263.1781610342 0.039198 0.450E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.306774 GB ] [ VIRT MEM : 8.488293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.102972 s ] [ CPU TIME: 4964.226191 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.290497 GB ] [ VIRT MEM : 8.460453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.105551 s ] [ CPU TIME: 4964.411934 s ] <<<<< ..
* Energy of state 1 -263.1781610341677
* S^2 of state 1 0.3919842182695658E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.274948 GB ] [ VIRT MEM : 8.442703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.782290 s ] [ CPU TIME: 4992.951792 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.274948 GB ] [ VIRT MEM : 8.442703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.782788 s ] [ CPU TIME: 4992.987828 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.1781610341677
.. >>>>> [ RES MEM : 2.275379 GB ] [ VIRT MEM : 8.442703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.797388 s ] [ CPU TIME: 4994.035758 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.275379 GB ] [ VIRT MEM : 8.442703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.797877 s ] [ CPU TIME: 4994.071300 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 58193
* Number of fragmented tasks 14017
* Number of threads for PT2 72
* Memory (Gb) 0.4496032416820526
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5090309468 0.129E-02 1.5060022776 0.0805021947 12.9315
6 -263.5097516545 0.745E-03 1.5157923885 0.0804834679 14.9718
7 -263.5106296863 0.111E-02 1.5218472506 0.0806052490 18.3806
10 -263.5114097794 0.959E-03 1.5244043331 0.0808258170 19.5080
12 -263.5116704562 0.863E-03 1.5247874134 0.0809108976 20.9331
13 -263.5112424268 0.905E-03 1.5223139723 0.0808329545 24.6027
18 -263.5108828021 0.712E-03 1.5201597497 0.0807545536 26.9665
19 -263.5110010078 0.684E-03 1.5205283096 0.0807844673 31.5377
24 -263.5107933060 0.563E-03 1.5190247298 0.0807555189 33.5313
26 -263.5105759049 0.540E-03 1.5172732638 0.0807379331 35.2176
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.552708 GB ] [ VIRT MEM : 8.664261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.374507 s ] [ CPU TIME: 7673.706050 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.552708 GB ] [ VIRT MEM : 8.664261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.374993 s ] [ CPU TIME: 7673.741563 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 0.6230014923353778
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.17816103
# PT2 -0.33241487 0.00054031
# rPT2 -0.30758139 0.00049994
#
# E+PT2 -263.51057590 0.00054031
# E+rPT2 -263.48574242 0.00049994
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.919842182695658E-002
E = -263.178161034168
Variance = 1.51727326383450
PT norm = 0.284144211794619
PT2 = -0.332414870720156
rPT2 = -0.307581385403736
E+PT2 = -263.510575904888 +/- 5.403063886732660E-004
E+rPT2 = -263.485742419571 +/- 4.999420970866200E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.09170503958
Vee = 295.839290058140
Vecp = 0.000000000000000E+000
T = 262.803960862217
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3716 -263.57289186
-0.4337 -263.56743604
-0.4878 -263.56682920
-0.5328 -263.56698927
-0.5686 -263.56807139
-0.5968 -263.56942918
-0.6181 -263.57118680
=========== ===================
* Number of unique alpha determinants 10259
* Number of unique beta determinants 10257
.. >>>>> [ RES MEM : 2.555923 GB ] [ VIRT MEM : 8.664261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.912233 s ] [ CPU TIME: 7712.268581 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) 0.1390738338232040
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1781638174 0.039204 0.229E-01
2 -263.2579424979 0.028816 0.122E-02
3 -263.2587740443 0.027702 0.486E-04
4 -263.2588608660 0.027663 0.160E-05
5 -263.2588638869 0.027635 0.132E-06
6 -263.2588641125 0.027625 0.696E-08
7 -263.2588641255 0.027626 0.281E-09
8 -263.2588641260 0.027627 0.952E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.624676 GB ] [ VIRT MEM : 8.766811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.814172 s ] [ CPU TIME: 7992.492831 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.591717 GB ] [ VIRT MEM : 8.711140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.819039 s ] [ CPU TIME: 7992.842957 s ] <<<<< ..
* Energy of state 1 -263.2588641260304
* S^2 of state 1 0.2762715533114309E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.561165 GB ] [ VIRT MEM : 8.674026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.015997 s ] [ CPU TIME: 8039.397543 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.561165 GB ] [ VIRT MEM : 8.674026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.016560 s ] [ CPU TIME: 8039.438153 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.2588641260304
.. >>>>> [ RES MEM : 2.569477 GB ] [ VIRT MEM : 8.683815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.043111 s ] [ CPU TIME: 8041.344741 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.569477 GB ] [ VIRT MEM : 8.683815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.043689 s ] [ CPU TIME: 8041.386553 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 137762
* Number of fragmented tasks 23466
* Number of threads for PT2 72
* Memory (Gb) 0.8933645427227020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5156563160 0.273E-02 1.2844146399 0.0566475786 14.1439
4 -263.5143092487 0.243E-02 1.2743883610 0.0565016350 16.0001
5 -263.5148654690 0.193E-02 1.2807995959 0.0564763380 20.1724
6 -263.5145760113 0.158E-02 1.2765980844 0.0565021429 25.3780
9 -263.5147704964 0.111E-02 1.2760322770 0.0565819094 26.9298
10 -263.5150911963 0.104E-02 1.2767009799 0.0566807561 28.7575
12 -263.5152448391 0.863E-03 1.2771688666 0.0567189065 35.0889
13 -263.5151877311 0.795E-03 1.2757005836 0.0567501205 40.8918
18 -263.5148914785 0.700E-03 1.2744690567 0.0566720562 42.2279
19 -263.5149425993 0.663E-03 1.2741623547 0.0567043904 44.5231
20 -263.5148790638 0.632E-03 1.2730792270 0.0567187178 46.6706
21 -263.5145906372 0.668E-03 1.2713982181 0.0566582427 49.5429
24 -263.5143924973 0.602E-03 1.2706177433 0.0566061157 52.1868
25 -263.5142194929 0.603E-03 1.2699019357 0.0565648514 54.6498
27 -263.5142538699 0.558E-03 1.2701084400 0.0565702726 60.8148
29 -263.5143800064 0.504E-03 1.2710953871 0.0565933892 66.6500
33 -263.5146615952 0.477E-03 1.2725781318 0.0566591234 67.9802
34 -263.5146042997 0.466E-03 1.2721729392 0.0566521712 71.8321
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.271126 GB ] [ VIRT MEM : 9.282093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.167229 s ] [ CPU TIME: 13323.730404 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.271126 GB ] [ VIRT MEM : 9.282093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.167813 s ] [ CPU TIME: 13323.772033 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 0.7088132982597020
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.25886413
# PT2 -0.25565860 0.00045149
# rPT2 -0.24196252 0.00042730
#
# E+PT2 -263.51452273 0.00045149
# E+rPT2 -263.50082665 0.00042730
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.762715533114309E-002
E = -263.258864126030
Variance = 1.27228372944487
PT norm = 0.237916234010350
PT2 = -0.255658601319151
rPT2 = -0.241962522191868
E+PT2 = -263.514522727350 +/- 4.514877938882761E-004
E+rPT2 = -263.500826648222 +/- 4.273008018677068E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.15313493469
Vee = 295.753269754278
Vecp = 0.000000000000000E+000
T = 262.870707969324
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3076 -263.55644812
-0.3716 -263.56338293
-0.4337 -263.56360123
-0.4878 -263.56415358
-0.5328 -263.56472083
-0.5686 -263.56570647
-0.5968 -263.56683464
=========== ===================
* Number of unique beta determinants 20359
* Number of unique alpha determinants 20352
.. >>>>> [ RES MEM : 3.261917 GB ] [ VIRT MEM : 9.267006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.199228 s ] [ CPU TIME: 13469.400991 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) 0.2775533795356750
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2588644764 0.027627 0.172E-01
2 -263.3257908179 0.014829 0.698E-03
3 -263.3263720310 0.014273 0.414E-04
4 -263.3264425766 0.014207 0.124E-05
5 -263.3264449093 0.014184 0.922E-07
6 -263.3264450807 0.014176 0.459E-08
7 -263.3264450902 0.014175 0.190E-09
8 -263.3264450907 0.014176 0.602E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.399071 GB ] [ VIRT MEM : 9.471119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.187653 s ] [ CPU TIME: 14540.938367 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.333252 GB ] [ VIRT MEM : 9.360271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.209562 s ] [ CPU TIME: 14542.512454 s ] <<<<< ..
* Energy of state 1 -263.3264450906520
* S^2 of state 1 0.1417566821504887E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.262169 GB ] [ VIRT MEM : 9.286537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.393093 s ] [ CPU TIME: 14604.844252 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.262169 GB ] [ VIRT MEM : 9.286537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.393910 s ] [ CPU TIME: 14604.903251 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3264450906520
.. >>>>> [ RES MEM : 3.276367 GB ] [ VIRT MEM : 9.301079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.446676 s ] [ CPU TIME: 14608.692325 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.276367 GB ] [ VIRT MEM : 9.301079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.447456 s ] [ CPU TIME: 14608.748618 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 294133
* Number of fragmented tasks 35384
* Number of threads for PT2 72
* Memory (Gb) 1.780887144804001
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5208432294 0.328E-03 1.0537684754 0.0392392748 28.6871
4 -263.5220099384 0.135E-02 1.0624102386 0.0393929653 31.2763
5 -263.5212588153 0.130E-02 1.0582322284 0.0392383238 35.6371
6 -263.5213010321 0.105E-02 1.0578465252 0.0392977343 37.7958
7 -263.5219801311 0.113E-02 1.0624159432 0.0394450861 40.0647
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.084930 GB ] [ VIRT MEM : 9.936569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.172926 s ] [ CPU TIME: 17894.950429 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.084930 GB ] [ VIRT MEM : 9.936569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.173699 s ] [ CPU TIME: 17895.005395 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 0.7772962640354952
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.32644509
# PT2 -0.19553504 0.00112746
# rPT2 -0.18811483 0.00108467
#
# E+PT2 -263.52198013 0.00112746
# E+rPT2 -263.51455993 0.00108467
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.417566821504887E-002
E = -263.326445090652
Variance = 1.06241594319131
PT norm = 0.198607870063269
PT2 = -0.195535040437405
rPT2 = -0.188114834599159
E+PT2 = -263.521980131089 +/- 1.127459191098864E-003
E+rPT2 = -263.514559925251 +/- 1.084674126828737E-003
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.21356225415
Vee = 295.691735216511
Vecp = 0.000000000000000E+000
T = 262.925088861931
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2420 -263.56253660
-0.3076 -263.55958827
-0.3716 -263.56240282
-0.4337 -263.56277934
-0.4878 -263.56328625
-0.5328 -263.56378623
-0.5686 -263.56456010
=========== ===================
* Number of unique beta determinants 44490
* Number of unique alpha determinants 44565
.. >>>>> [ RES MEM : 3.768902 GB ] [ VIRT MEM : 9.607338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 266.789351 s ] [ CPU TIME: 18441.461962 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) 0.5663468167185783
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3264451997 0.014175 0.981E-02
2 -263.3677997774 0.004151 0.250E-03
3 -263.3681232421 0.003964 0.334E-04
4 -263.3681614981 0.003950 0.179E-05
5 -263.3681647020 0.003956 0.224E-06
6 -263.3681650912 0.003956 0.120E-07
7 -263.3681651159 0.003956 0.552E-09
8 -263.3681651172 0.003957 0.272E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.046593 GB ] [ VIRT MEM : 10.012970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.401291 s ] [ CPU TIME: 22609.423247 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.768314 GB ] [ VIRT MEM : 9.645283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.439430 s ] [ CPU TIME: 22612.163372 s ] <<<<< ..
* Energy of state 1 -263.3681651172334
* S^2 of state 1 0.3956515901879416E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.771049 GB ] [ VIRT MEM : 9.645283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 329.660912 s ] [ CPU TIME: 22704.523487 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.771049 GB ] [ VIRT MEM : 9.645283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 329.662063 s ] [ CPU TIME: 22704.605345 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.3681651172334
.. >>>>> [ RES MEM : 3.810070 GB ] [ VIRT MEM : 9.685329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 329.779087 s ] [ CPU TIME: 22712.892287 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.810070 GB ] [ VIRT MEM : 9.685329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 329.780213 s ] [ CPU TIME: 22712.972472 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 568048
* Number of fragmented tasks 45406
* Number of threads for PT2 72
* Memory (Gb) 3.555932348966599
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5262315251 0.108E-02 0.9177789622 0.0295710371 66.1995
4 -263.5271541591 0.124E-02 0.9185719500 0.0299567455 71.9332
5 -263.5262733707 0.132E-02 0.9151628325 0.0297485040 76.2739
6 -263.5269088360 0.126E-02 0.9191021899 0.0298769894 83.3645
7 -263.5277144238 0.135E-02 0.9207331745 0.0301339295 86.1633
8 -263.5279841277 0.122E-02 0.9240210141 0.0301402013 105.0800
10 -263.5281348222 0.100E-02 0.9252086232 0.0301642860 107.6761
12 -263.5278815852 0.974E-03 0.9225452401 0.0301393160 120.8581
14 -263.5277388044 0.838E-03 0.9215484947 0.0301085033 138.9802
17 -263.5274534074 0.747E-03 0.9205365720 0.0300334407 144.5181
18 -263.5274616543 0.690E-03 0.9209757819 0.0300086619 175.1151
22 -263.5269671417 0.618E-03 0.9175154385 0.0299395235 176.2213
23 -263.5266342940 0.680E-03 0.9153495883 0.0298875197 177.9649
24 -263.5267707268 0.665E-03 0.9162031947 0.0299144075 185.6109
25 -263.5266460091 0.650E-03 0.9157465311 0.0298819409 187.2971
26 -263.5267363599 0.631E-03 0.9162042936 0.0298948265 188.3264
27 -263.5267389685 0.607E-03 0.9155757909 0.0299131374 197.2441
28 -263.5268554454 0.596E-03 0.9166892861 0.0299262632 216.9171
29 -263.5268478861 0.575E-03 0.9168766570 0.0299130913 222.2818
30 -263.5272065598 0.609E-03 0.9193890230 0.0299592862 223.8111
32 -263.5274664094 0.647E-03 0.9210020062 0.0300049208 238.2117
33 -263.5275142388 0.628E-03 0.9214983422 0.0300078891 239.6691
34 -263.5273893677 0.622E-03 0.9209788756 0.0299777852 243.7832
36 -263.5273207067 0.591E-03 0.9194814350 0.0300008697 261.0304
40 -263.5272515464 0.520E-03 0.9202568213 0.0299518706 270.0641
41 -263.5271977872 0.510E-03 0.9198495138 0.0299475618 276.2652
42 -263.5272700931 0.503E-03 0.9205833837 0.0299569962 282.3611
43 -263.5273724613 0.502E-03 0.9213139032 0.0299772761 295.4121
44 -263.5273231590 0.493E-03 0.9210181643 0.0299656210 298.0201
46 -263.5273198934 0.475E-03 0.9207262283 0.0299737959 299.5901
47 -263.5272735352 0.467E-03 0.9202685529 0.0299689568 307.0865
48 -263.5273603944 0.469E-03 0.9206440436 0.0299929764 308.8251
49 -263.5273765921 0.459E-03 0.9207576442 0.0299949937 320.3349
50 -263.5273300314 0.452E-03 0.9205314813 0.0299838892 325.4651
51 -263.5275046378 0.477E-03 0.9216140469 0.0300149145 332.2871
53 -263.5273355996 0.498E-03 0.9207086719 0.0299821851 338.3922
55 -263.5273737758 0.481E-03 0.9209659984 0.0299881341 349.9096
56 -263.5273876829 0.472E-03 0.9210750358 0.0299896793 353.4394
59 -263.5274130922 0.453E-03 0.9211517671 0.0299997675 361.7781
60 -263.5275056777 0.455E-03 0.9218811438 0.0300143350 364.8793
61 -263.5276711746 0.453E-03 0.9225719487 0.0300599860 368.5261
63 -263.5276688569 0.439E-03 0.9225099553 0.0300628023 384.7161
68 -263.5277804407 0.413E-03 0.9231996437 0.0300818873 393.8890
69 -263.5278532020 0.413E-03 0.9236379345 0.0300956412 400.8032
71 -263.5278559659 0.392E-03 0.9239552791 0.0300931470 409.8311
75 -263.5278188261 0.372E-03 0.9238070962 0.0300822951 413.7986
76 -263.5277436451 0.375E-03 0.9233072453 0.0300718516 423.3371
77 -263.5277244793 0.370E-03 0.9233715070 0.0300652321 426.4162
78 -263.5276642042 0.371E-03 0.9230152851 0.0300549589 430.3083
79 -263.5276303777 0.367E-03 0.9227908446 0.0300507740 435.2462
80 -263.5276094684 0.363E-03 0.9224331002 0.0300530065 436.6534
81 -263.5275887185 0.359E-03 0.9223227928 0.0300494473 441.8691
82 -263.5275778331 0.355E-03 0.9223777433 0.0300431238 451.2685
84 -263.5275076576 0.351E-03 0.9216645497 0.0300380831 454.5041
86 -263.5275303715 0.337E-03 0.9218835459 0.0300399498 469.9989
89 -263.5275345527 0.325E-03 0.9219505732 0.0300385706 476.3959
90 -263.5275439526 0.322E-03 0.9218840820 0.0300439607 478.4838
91 -263.5275341280 0.318E-03 0.9216941660 0.0300445394 482.5036
92 -263.5275631341 0.316E-03 0.9218407975 0.0300491582 484.4036
93 -263.5275347738 0.314E-03 0.9216540312 0.0300441319 486.4465
94 -263.5275357490 0.311E-03 0.9216967027 0.0300429151 494.7386
95 -263.5275434362 0.307E-03 0.9216771462 0.0300458260 500.6404
97 -263.5276192331 0.306E-03 0.9223807106 0.0300537576 510.9033
101 -263.5276158851 0.295E-03 0.9224230818 0.0300498380 517.3580
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.095650 GB ] [ VIRT MEM : 9.619366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 848.742613 s ] [ CPU TIME: 59832.512778 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.095650 GB ] [ VIRT MEM : 9.619366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 848.743745 s ] [ CPU TIME: 59832.594504 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 0.8184633445404477
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.36816512
# PT2 -0.15953885 0.00028417
# rPT2 -0.15488236 0.00027588
#
# E+PT2 -263.52770397 0.00028417
# E+rPT2 -263.52304748 0.00027588
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.956515901879416E-003
E = -263.368165117233
Variance = 0.922906802206850
PT norm = 0.173391797476211
PT2 = -0.159538854223943
rPT2 = -0.154882360140866
E+PT2 = -263.527703971457 +/- 2.841699791385770E-004
E+rPT2 = -263.523047477374 +/- 2.758758502075183E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.26515780608
Vee = 295.661860939309
Vecp = 0.000000000000000E+000
T = 262.964838664479
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1881 -263.56260433
-0.2420 -263.56256482
-0.3076 -263.56063905
-0.3716 -263.56226608
-0.4337 -263.56256063
-0.4878 -263.56296171
-0.5328 -263.56336878
=========== ===================
* Number of unique beta determinants 94961
* Number of unique alpha determinants 95482
.. >>>>> [ RES MEM : 4.269814 GB ] [ VIRT MEM : 9.787163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 873.108649 s ] [ CPU TIME: 61574.603422 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) 1.151333849877119
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3681651894 0.003956 0.313E-02
2 -263.3812824515 0.001792 0.484E-03
3 -263.3818435332 0.001869 0.680E-04
4 -263.3820587106 0.002103 0.285E-04
5 -263.3820992309 0.002134 0.870E-06
6 -263.3821014492 0.002113 0.993E-07
7 -263.3821016736 0.002103 0.968E-08
8 -263.3821016967 0.002102 0.145E-08
9 -263.3821016993 0.002102 0.122E-09
10 -263.3821016996 0.002102 0.748E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.858959 GB ] [ VIRT MEM : 10.488186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1109.382932 s ] [ CPU TIME: 78294.910257 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.243744 GB ] [ VIRT MEM : 9.754288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1109.459526 s ] [ CPU TIME: 78299.330589 s ] <<<<< ..
* Energy of state 1 -263.3821016996118
* S^2 of state 1 0.2102154397191582E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.243683 GB ] [ VIRT MEM : 9.750458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1120.298272 s ] [ CPU TIME: 78461.966667 s ] <<<<< ..
* Number of generators 655357
.. >>>>> [ RES MEM : 4.243683 GB ] [ VIRT MEM : 9.750458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1120.300131 s ] [ CPU TIME: 78462.098752 s ] <<<<< ..
* Number of selectors 655357
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.3821016996118
.. >>>>> [ RES MEM : 4.321575 GB ] [ VIRT MEM : 9.829079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1120.594612 s ] [ CPU TIME: 78483.129086 s ] <<<<< ..
* Number of generators 655357
.. >>>>> [ RES MEM : 4.321575 GB ] [ VIRT MEM : 9.829079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1120.596457 s ] [ CPU TIME: 78483.261985 s ] <<<<< ..
* Number of selectors 655357
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1131998
* Number of fragmented tasks 49805
* Number of threads for PT2 72
* Memory (Gb) 7.106059452109039
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5330353645 0.134E-02 0.9038094143 0.0273080208 121.5309
4 -263.5311594034 0.224E-02 0.8839111631 0.0272515812 123.1069
5 -263.5303970721 0.191E-02 0.8790856535 0.0271277274 175.9548
7 -263.5304660625 0.182E-02 0.8771965662 0.0271821556 191.3608
9 -263.5301433422 0.151E-02 0.8737131179 0.0271452073 196.9489
10 -263.5301028131 0.135E-02 0.8739632728 0.0271226507 209.0681
11 -263.5302684976 0.123E-02 0.8762538959 0.0271213846 219.3487
12 -263.5305873272 0.117E-02 0.8790159535 0.0271497586 253.1100
13 -263.5303968943 0.109E-02 0.8782630730 0.0271029519 278.5087
16 -263.5300691558 0.897E-03 0.8751566039 0.0270783737 284.9137
17 -263.5302190795 0.855E-03 0.8760468204 0.0271018127 303.6198
18 -263.5300046796 0.835E-03 0.8755857844 0.0270489640 317.8207
20 -263.5300037473 0.821E-03 0.8776388838 0.0269848934 323.8738
22 -263.5295237549 0.827E-03 0.8742747953 0.0269224240 350.5803
23 -263.5298024531 0.839E-03 0.8765675810 0.0269547979 371.4237
25 -263.5294766025 0.827E-03 0.8745849035 0.0269011717 418.2337
28 -263.5295232087 0.747E-03 0.8738930370 0.0269524046 429.1357
29 -263.5295147385 0.720E-03 0.8735793516 0.0269558590 430.7937
30 -263.5298421123 0.770E-03 0.8755518591 0.0270122651 441.8167
32 -263.5298452892 0.709E-03 0.8750189582 0.0270321474 457.2321
33 -263.5302829198 0.817E-03 0.8780813527 0.0271036486 476.7188
34 -263.5303223600 0.793E-03 0.8781028123 0.0271118828 500.0827
37 -263.5303047802 0.730E-03 0.8777723093 0.0271146725 509.7137
38 -263.5304972877 0.737E-03 0.8789266992 0.0271452135 526.9907
40 -263.5306258381 0.705E-03 0.8804201280 0.0271501330 554.4136
41 -263.5305933160 0.688E-03 0.8801584985 0.0271472592 563.8902
43 -263.5307549582 0.619E-03 0.8811831817 0.0271879162 589.3981
47 -263.5306873943 0.583E-03 0.8806975178 0.0271808323 606.4998
48 -263.5307579322 0.575E-03 0.8809083799 0.0271963798 612.9983
49 -263.5307580504 0.563E-03 0.8807939988 0.0271995578 626.8306
50 -263.5306570921 0.560E-03 0.8798713035 0.0271935762 650.1857
52 -263.5307273710 0.561E-03 0.8798581980 0.0272243755 659.4617
54 -263.5307678238 0.546E-03 0.8806055195 0.0272187154 675.0582
55 -263.5307732898 0.536E-03 0.8809546784 0.0272113876 685.4827
58 -263.5308168167 0.509E-03 0.8816557641 0.0272066503 692.2697
59 -263.5307340517 0.507E-03 0.8809706883 0.0271951137 711.2057
61 -263.5307269221 0.508E-03 0.8808986752 0.0271989726 724.9047
62 -263.5308897650 0.507E-03 0.8817315302 0.0272344546 729.7497
64 -263.5309529050 0.495E-03 0.8820652452 0.0272452937 734.7317
67 -263.5309632026 0.480E-03 0.8821552925 0.0272476957 758.5414
69 -263.5309307875 0.467E-03 0.8817622876 0.0272464510 799.4960
74 -263.5307999647 0.443E-03 0.8810194598 0.0272230310 805.8447
75 -263.5307690142 0.438E-03 0.8806886929 0.0272222604 826.6079
76 -263.5307152085 0.436E-03 0.8800902917 0.0272192236 829.3939
78 -263.5307191293 0.425E-03 0.8797491631 0.0272304324 850.6567
79 -263.5307140779 0.419E-03 0.8796966582 0.0272299074 853.8167
80 -263.5306567211 0.410E-03 0.8793956528 0.0272158462 856.0610
82 -263.5306784336 0.400E-03 0.8796470359 0.0272138684 864.4367
83 -263.5307643491 0.404E-03 0.8801749788 0.0272299512 891.4737
85 -263.5307373107 0.399E-03 0.8799384583 0.0272272961 904.2557
86 -263.5307684255 0.396E-03 0.8800863689 0.0272340938 917.5657
88 -263.5308529361 0.392E-03 0.8807729228 0.0272444197 920.9208
90 -263.5308399111 0.384E-03 0.8806596257 0.0272423783 941.3337
91 -263.5308472982 0.380E-03 0.8806586566 0.0272450860 946.7588
93 -263.5308838387 0.374E-03 0.8809673352 0.0272521577 960.7248
96 -263.5308696952 0.377E-03 0.8811237399 0.0272393107 983.4929
97 -263.5308081788 0.378E-03 0.8806911244 0.0272294158 994.0367
100 -263.5307324514 0.370E-03 0.8801686062 0.0272179865 995.7718
103 -263.5305950145 0.370E-03 0.8792237026 0.0271974530 1004.6497
104 -263.5305540283 0.368E-03 0.8789425150 0.0271907422 1018.0057
105 -263.5305440549 0.365E-03 0.8787176359 0.0271941009 1038.2137
107 -263.5305143026 0.359E-03 0.8785783788 0.0271879979 1054.4687
111 -263.5305998320 0.350E-03 0.8792755671 0.0271990295 1067.4567
112 -263.5305740555 0.348E-03 0.8791277325 0.0271954097 1079.3322
114 -263.5306217045 0.344E-03 0.8792401363 0.0272076820 1099.0777
116 -263.5306174600 0.340E-03 0.8793860936 0.0272037756 1103.9822
117 -263.5306108955 0.337E-03 0.8793184067 0.0272029194 1107.7727
118 -263.5305955258 0.335E-03 0.8791751943 0.0272020810 1116.2180
120 -263.5305885828 0.329E-03 0.8792668729 0.0271980816 1122.9973
123 -263.5305978854 0.321E-03 0.8795006064 0.0271946525 1151.1097
125 -263.5305782400 0.303E-03 0.8794038375 0.0271921506 1164.5837
126 -263.5305635228 0.301E-03 0.8792532304 0.0271909241 1193.6147
129 -263.5304821787 0.302E-03 0.8788394254 0.0271764413 1204.0327
131 -263.5305123539 0.301E-03 0.8791910145 0.0271781347 1209.4060
133 -263.5304915623 0.297E-03 0.8791047673 0.0271742591 1224.6177
134 -263.5304791146 0.295E-03 0.8790410917 0.0271729177 1227.4493
135 -263.5304944707 0.293E-03 0.8791387450 0.0271750359 1231.3008
137 -263.5305016132 0.290E-03 0.8791137826 0.0271774281 1234.2187
138 -263.5305153534 0.288E-03 0.8791493506 0.0271812930 1259.5488
142 -263.5306612559 0.282E-03 0.8804832073 0.0271939866 1265.6730
144 -263.5306837253 0.279E-03 0.8806149942 0.0271973761 1288.3662
145 -263.5306424802 0.280E-03 0.8803344941 0.0271909338 1289.6205
146 -263.5306254088 0.279E-03 0.8802112886 0.0271878864 1292.5174
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.963715 GB ] [ VIRT MEM : 9.983307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2416.455740 s ] [ CPU TIME: 171234.728775 s ] <<<<< ..
* Number of generators 655357
.. >>>>> [ RES MEM : 4.963715 GB ] [ VIRT MEM : 9.983307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2416.457557 s ] [ CPU TIME: 171234.859631 s ] <<<<< ..
* Number of selectors 655357
* 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 0.8312452918597840
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38210170
# PT2 -0.14852371 0.00027873
# rPT2 -0.14459254 0.00027135
#
# E+PT2 -263.53062541 0.00027873
# E+rPT2 -263.52669424 0.00027135
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.102154397191582E-003
E = -263.382101699612
Variance = 0.880211288554664
PT norm = 0.164887496059148
PT2 = -0.148523709150714
rPT2 = -0.144592543509752
E+PT2 = -263.530625408762 +/- 2.787260481065604E-004
E+rPT2 = -263.526694243122 +/- 2.713486517984329E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.28246740825
Vee = 295.648237514083
Vecp = 0.000000000000000E+000
T = 262.981835109505
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1549 -263.57793861
-0.1881 -263.56581400
-0.2420 -263.56404509
-0.3076 -263.56194587
-0.3716 -263.56293738
-0.4337 -263.56305359
-0.4878 -263.56331257
=========== ===================
* Number of unique beta determinants 178334
* Number of unique alpha determinants 179692
.. >>>>> [ RES MEM : 5.222534 GB ] [ VIRT MEM : 10.392925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2467.033342 s ] [ CPU TIME: 174833.423525 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) 2.269243884831667
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3821017033 0.002102 0.940E-03
2 -263.3858970093 0.002568 0.194E-03
3 -263.3861070035 0.002757 0.331E-04
4 -263.3861864255 0.003024 0.105E-04
5 -263.3862039410 0.003113 0.607E-06
6 -263.3862056234 0.003102 0.143E-06
7 -263.3862058915 0.003091 0.117E-07
8 -263.3862059286 0.003087 0.255E-08
9 -263.3862059339 0.003086 0.305E-09
10 -263.3862059346 0.003086 0.330E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.859791 GB ] [ VIRT MEM : 11.246693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2951.723737 s ] [ CPU TIME: 208935.818829 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.629505 GB ] [ VIRT MEM : 9.780373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2951.867117 s ] [ CPU TIME: 208941.343613 s ] <<<<< ..
* Energy of state 1 -263.3862059346170
* S^2 of state 1 0.3085918277413386E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.532009 GB ] [ VIRT MEM : 9.598770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2969.170610 s ] [ CPU TIME: 209223.765134 s ] <<<<< ..
* Number of generators 1310701
.. >>>>> [ RES MEM : 4.532009 GB ] [ VIRT MEM : 9.598770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2969.173998 s ] [ CPU TIME: 209224.005480 s ] <<<<< ..
* Number of selectors 1310701
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.3862059346170
.. >>>>> [ RES MEM : 4.648407 GB ] [ VIRT MEM : 9.715961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2969.937037 s ] [ CPU TIME: 209277.018899 s ] <<<<< ..
* Number of generators 1310701
.. >>>>> [ RES MEM : 4.648407 GB ] [ VIRT MEM : 9.715961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2969.940313 s ] [ CPU TIME: 209277.250771 s ] <<<<< ..
* Number of selectors 1310701
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 2097189
* Number of fragmented tasks 51569
* Number of threads for PT2 72
* Memory (Gb) 14.20631338756531
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5276534882 0.354E-03 0.8444982393 0.0256468077 208.0776
4 -263.5284060758 0.858E-03 0.8492462651 0.0257789568 227.4358
5 -263.5293947242 0.124E-02 0.8547636033 0.0259574310 295.7128
6 -263.5295236972 0.101E-02 0.8571042676 0.0259036949 311.9818
7 -263.5297194329 0.870E-03 0.8587470780 0.0259127769 336.9549
8 -263.5297611401 0.750E-03 0.8599975953 0.0259145308 348.8428
9 -263.5294537477 0.731E-03 0.8565117544 0.0259142608 411.4068
12 -263.5292228885 0.577E-03 0.8531604339 0.0259308974 425.6676
13 -263.5288052424 0.680E-03 0.8497415557 0.0258795095 485.3758
14 -263.5296184327 0.104E-02 0.8558399291 0.0259819913 520.2688
15 -263.5298201808 0.989E-03 0.8566938939 0.0260283541 525.2938
17 -263.5300653105 0.965E-03 0.8574851422 0.0261036680 551.0058
18 -263.5300566207 0.909E-03 0.8570451285 0.0261146104 574.3878
19 -263.5303498960 0.984E-03 0.8594126229 0.0261492447 597.4876
20 -263.5305497255 0.955E-03 0.8606709229 0.0261828509 647.2538
23 -263.5309518552 0.871E-03 0.8625092360 0.0262696069 656.5228
24 -263.5307000082 0.871E-03 0.8608327546 0.0262290827 722.6349
26 -263.5307938138 0.809E-03 0.8614128323 0.0262437727 751.4958
28 -263.5309498962 0.758E-03 0.8618673307 0.0262864283 778.7348
29 -263.5310468579 0.737E-03 0.8620684901 0.0263120019 818.9558
30 -263.5309860297 0.715E-03 0.8610862601 0.0263145611 858.0518
32 -263.5309163797 0.679E-03 0.8618748481 0.0262728112 881.4238
33 -263.5310633199 0.674E-03 0.8628170683 0.0263032065 910.3128
34 -263.5311804451 0.664E-03 0.8636203451 0.0263163149 914.3589
35 -263.5311720369 0.645E-03 0.8635579823 0.0263120465 915.6928
36 -263.5311442159 0.627E-03 0.8638893180 0.0262947120 949.7918
37 -263.5311491359 0.610E-03 0.8638827725 0.0263014360 951.3859
38 -263.5311410394 0.594E-03 0.8636241880 0.0263078169 977.7503
39 -263.5313233444 0.607E-03 0.8648990961 0.0263322509 1008.1030
41 -263.5313490662 0.577E-03 0.8646737074 0.0263506471 1030.5159
42 -263.5312471575 0.572E-03 0.8638364766 0.0263399207 1045.6463
43 -263.5313029969 0.557E-03 0.8644518701 0.0263389674 1098.1930
45 -263.5315209113 0.564E-03 0.8658549254 0.0263804580 1110.9489
47 -263.5315536114 0.540E-03 0.8664770929 0.0263748344 1123.5869
48 -263.5314853231 0.533E-03 0.8659262626 0.0263651337 1175.6652
50 -263.5315397797 0.520E-03 0.8663265403 0.0263735031 1233.5170
51 -263.5315853257 0.511E-03 0.8667525704 0.0263790747 1253.3619
55 -263.5316713677 0.492E-03 0.8670571150 0.0264061693 1286.1823
58 -263.5314903563 0.485E-03 0.8660299505 0.0263745692 1320.6649
61 -263.5315657435 0.464E-03 0.8665780610 0.0263862823 1334.9707
62 -263.5316009885 0.458E-03 0.8666122621 0.0263968082 1341.2381
63 -263.5315891136 0.451E-03 0.8665926315 0.0263924220 1364.1429
64 -263.5315489562 0.446E-03 0.8664374576 0.0263822805 1384.7130
67 -263.5317440913 0.427E-03 0.8673696752 0.0264261570 1405.4829
68 -263.5316995568 0.423E-03 0.8668449964 0.0264262889 1418.5180
69 -263.5316866962 0.417E-03 0.8668094937 0.0264223199 1466.5629
71 -263.5317316759 0.407E-03 0.8670490847 0.0264313650 1472.5749
74 -263.5318262185 0.400E-03 0.8677116286 0.0264446273 1508.0889
75 -263.5319264275 0.407E-03 0.8682003329 0.0264656221 1514.6899
76 -263.5318547233 0.408E-03 0.8677723858 0.0264529002 1529.2049
77 -263.5318084490 0.405E-03 0.8674374359 0.0264470890 1544.2469
78 -263.5318183953 0.400E-03 0.8674626082 0.0264484938 1568.9239
79 -263.5317935736 0.396E-03 0.8672333984 0.0264454094 1575.4971
80 -263.5318028577 0.391E-03 0.8672532957 0.0264473280 1588.1809
81 -263.5317798740 0.387E-03 0.8671370343 0.0264432749 1602.2312
82 -263.5317497881 0.383E-03 0.8669107066 0.0264390982 1614.3789
83 -263.5317248021 0.379E-03 0.8667628507 0.0264358833 1620.3499
84 -263.5318442885 0.377E-03 0.8672587192 0.0264654012 1655.3069
85 -263.5319322775 0.382E-03 0.8678044778 0.0264794742 1657.7317
86 -263.5319417618 0.378E-03 0.8677327633 0.0264843377 1681.8929
87 -263.5319144260 0.375E-03 0.8674478422 0.0264835458 1695.7596
89 -263.5318818276 0.367E-03 0.8674165699 0.0264750624 1697.4949
90 -263.5318225959 0.368E-03 0.8669364706 0.0264684725 1729.2499
91 -263.5317993600 0.364E-03 0.8667347730 0.0264653826 1740.9019
92 -263.5317991510 0.360E-03 0.8666239447 0.0264686883 1764.7299
93 -263.5317951392 0.357E-03 0.8664454166 0.0264713098 1775.9490
96 -263.5318005220 0.350E-03 0.8664562658 0.0264776690 1808.0350
97 -263.5318261023 0.347E-03 0.8666376706 0.0264805139 1810.2439
98 -263.5318458699 0.333E-03 0.8667765411 0.0264845300 1847.0479
104 -263.5318756529 0.324E-03 0.8668483798 0.0264934852 1866.3851
105 -263.5318192341 0.326E-03 0.8663708256 0.0264869530 1926.5299
106 -263.5318332310 0.323E-03 0.8664403085 0.0264906914 1936.7279
112 -263.5316689509 0.314E-03 0.8653551691 0.0264646007 1985.0719
114 -263.5314901895 0.314E-03 0.8643635879 0.0264314265 2006.6570
115 -263.5315272277 0.314E-03 0.8645258772 0.0264391735 2026.1359
118 -263.5315001656 0.308E-03 0.8643584194 0.0264341855 2052.7539
120 -263.5315710051 0.308E-03 0.8649540462 0.0264438624 2107.9119
123 -263.5316384990 0.304E-03 0.8654867516 0.0264534946 2126.3238
124 -263.5315985945 0.304E-03 0.8651949330 0.0264493732 2144.1235
126 -263.5315811772 0.304E-03 0.8650919837 0.0264463289 2159.2129
127 -263.5315581813 0.302E-03 0.8649057288 0.0264437035 2165.7059
131 -263.5315317264 0.287E-03 0.8649827644 0.0264323174 2202.9519
132 -263.5315541871 0.285E-03 0.8651239810 0.0264361982 2209.5677
134 -263.5315216507 0.282E-03 0.8648650826 0.0264316878 2234.4450
135 -263.5314847784 0.282E-03 0.8646048107 0.0264259277 2265.6889
137 -263.5314924459 0.279E-03 0.8648047132 0.0264235912 2270.5222
138 -263.5314679717 0.278E-03 0.8647382676 0.0264182423 2284.1391
139 -263.5314523087 0.276E-03 0.8645625069 0.0264175921 2301.1811
141 -263.5315194411 0.276E-03 0.8650398529 0.0264266069 2316.6102
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.426109 GB ] [ VIRT MEM : 10.401180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5292.797777 s ] [ CPU TIME: 375337.291923 s ] <<<<< ..
* Number of generators 1310701
.. >>>>> [ RES MEM : 5.426109 GB ] [ VIRT MEM : 10.401180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5292.801036 s ] [ CPU TIME: 375337.523052 s ] <<<<< ..
* Number of selectors 1310701
* 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 0.8349485341335999
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38620593
# PT2 -0.14534583 0.00026986
# rPT2 -0.14160361 0.00026291
#
# E+PT2 -263.53155177 0.00026986
# E+rPT2 -263.52780955 0.00026291
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.085918277413386E-003
E = -263.386205934617
Variance = 0.865307344627124
PT norm = 0.162565213282835
PT2 = -0.145345832932271
rPT2 = -0.141603610790814
E+PT2 = -263.531551767549 +/- 2.698624730070040E-004
E+rPT2 = -263.527809545408 +/- 2.629143183797862E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.28604221062
Vee = 295.640103277463
Vecp = 0.000000000000000E+000
T = 262.989439913486
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1446 -263.58064808
-0.1549 -263.57841740
-0.1881 -263.56717744
-0.2420 -263.56489289
-0.3076 -263.56274024
-0.3716 -263.56343360
-0.4337 -263.56345389
=========== ===================
* Number of unique beta determinants 349766
* Number of unique alpha determinants 352562
.. >>>>> [ RES MEM : 5.724834 GB ] [ VIRT MEM : 11.083748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5403.440082 s ] [ CPU TIME: 383134.916049 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) 4.518209945410490
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3862059360 0.003086 0.326E-03
2 -263.3876203464 0.003474 0.175E-04
3 -263.3876405508 0.003479 0.277E-05
4 -263.3876453561 0.003514 0.527E-06
5 -263.3876464084 0.003538 0.564E-07
6 -263.3876465429 0.003536 0.149E-07
7 -263.3876465730 0.003533 0.251E-08
8 -263.3876465788 0.003532 0.259E-09
9 -263.3876465794 0.003532 0.341E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.845554 GB ] [ VIRT MEM : 13.792522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6366.323018 s ] [ CPU TIME: 450508.600347 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.502014 GB ] [ VIRT MEM : 10.861359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6366.598068 s ] [ CPU TIME: 450515.231505 s ] <<<<< ..
* Energy of state 1 -263.3876465794347
* S^2 of state 1 0.3532299225364917E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.192146 GB ] [ VIRT MEM : 10.312485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6402.818621 s ] [ CPU TIME: 450986.904400 s ] <<<<< ..
* Number of generators 2621409
.. >>>>> [ RES MEM : 5.192146 GB ] [ VIRT MEM : 10.312485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6402.824939 s ] [ CPU TIME: 450987.358369 s ] <<<<< ..
* Number of selectors 2621409
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.3876465794347
.. >>>>> [ RES MEM : 5.493958 GB ] [ VIRT MEM : 10.618477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6404.503178 s ] [ CPU TIME: 451088.123205 s ] <<<<< ..
* Number of generators 2621409
.. >>>>> [ RES MEM : 5.493958 GB ] [ VIRT MEM : 10.618477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6404.509384 s ] [ CPU TIME: 451088.569228 s ] <<<<< ..
* Number of selectors 2621409
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3952323
* Number of fragmented tasks 51974
* Number of threads for PT2 72
* Memory (Gb) 28.40678502406925
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5339409857 0.128E-02 0.8790869169 0.0264316409 371.2106
4 -263.5332666641 0.113E-02 0.8739829521 0.0263436954 432.7123
5 -263.5324099627 0.124E-02 0.8678294547 0.0262409579 470.9190
6 -263.5325624421 0.101E-02 0.8700566471 0.0261971510 581.2289
7 -263.5325413318 0.850E-03 0.8712615746 0.0261471111 610.9939
8 -263.5321772458 0.794E-03 0.8678131837 0.0261196067 658.6749
9 -263.5322319842 0.699E-03 0.8681058059 0.0261092194 722.2121
11 -263.5324552270 0.684E-03 0.8680103293 0.0261694909 781.0267
12 -263.5322828213 0.648E-03 0.8673876004 0.0261266119 804.9655
13 -263.5320539030 0.639E-03 0.8653535846 0.0261127048 891.1189
14 -263.5323060026 0.644E-03 0.8674401681 0.0261427979 941.7959
15 -263.5325735132 0.658E-03 0.8700282882 0.0261604814 991.4580
17 -263.5323967324 0.593E-03 0.8682450479 0.0261498303 1039.3753
18 -263.5321979482 0.594E-03 0.8665099809 0.0261320209 1064.9502
19 -263.5324690438 0.612E-03 0.8684997214 0.0261735516 1156.1662
20 -263.5321101893 0.685E-03 0.8659852279 0.0261201768 1245.9969
22 -263.5318042189 0.656E-03 0.8638714607 0.0260730422 1325.4250
24 -263.5321402412 0.665E-03 0.8672377631 0.0260949610 1365.2333
25 -263.5322002672 0.640E-03 0.8672335811 0.0261135211 1389.9868
26 -263.5321046001 0.623E-03 0.8669301725 0.0260894131 1426.0698
27 -263.5322834366 0.625E-03 0.8675387344 0.0261358781 1449.2018
28 -263.5323115741 0.603E-03 0.8672424830 0.0261467070 1531.0969
29 -263.5322434906 0.586E-03 0.8664826476 0.0261396921 1561.6078
30 -263.5325229155 0.604E-03 0.8681717752 0.0261826811 1671.1559
31 -263.5325112413 0.584E-03 0.8682015918 0.0261760719 1680.2131
32 -263.5325560206 0.567E-03 0.8686653596 0.0261789706 1742.3129
33 -263.5325306675 0.550E-03 0.8690460253 0.0261592676 1772.0293
34 -263.5325721561 0.535E-03 0.8692295161 0.0261639899 1813.0109
35 -263.5325466641 0.520E-03 0.8688924478 0.0261641971 1826.8749
36 -263.5325361541 0.506E-03 0.8684116878 0.0261736147 1909.8941
37 -263.5323972209 0.511E-03 0.8671495140 0.0261575561 1918.6428
38 -263.5325013159 0.508E-03 0.8675844011 0.0261805486 1933.6513
39 -263.5325488792 0.497E-03 0.8683184840 0.0261771322 1975.8628
40 -263.5325016482 0.487E-03 0.8678640469 0.0261689620 1984.3898
41 -263.5324255745 0.481E-03 0.8673952377 0.0261548715 2098.0022
42 -263.5324190976 0.448E-03 0.8670484135 0.0261679859 2107.1319
43 -263.5323509842 0.443E-03 0.8664618771 0.0261611280 2152.7150
44 -263.5323642059 0.433E-03 0.8668850014 0.0261556039 2192.5229
45 -263.5322441331 0.440E-03 0.8658152962 0.0261435324 2246.5780
47 -263.5321357934 0.434E-03 0.8650900437 0.0261211765 2292.0489
48 -263.5322979619 0.455E-03 0.8661853796 0.0261487263 2336.8580
49 -263.5322307973 0.451E-03 0.8655770492 0.0261427631 2339.6109
50 -263.5323796190 0.466E-03 0.8666019273 0.0261650122 2410.9799
52 -263.5324012093 0.432E-03 0.8661086213 0.0261904503 2482.8010
54 -263.5323691875 0.417E-03 0.8662239189 0.0261786524 2535.0800
55 -263.5323476730 0.410E-03 0.8662173316 0.0261703367 2537.0678
56 -263.5323773825 0.404E-03 0.8667056796 0.0261701173 2539.5849
58 -263.5324877112 0.399E-03 0.8676702274 0.0261817559 2590.1148
59 -263.5324573492 0.393E-03 0.8676671350 0.0261724850 2629.2250
60 -263.5324733833 0.387E-03 0.8679355299 0.0261701128 2642.2450
62 -263.5324347223 0.378E-03 0.8678227666 0.0261616808 2721.7860
65 -263.5323863915 0.377E-03 0.8676224563 0.0261511845 2755.0138
68 -263.5322351014 0.373E-03 0.8663754350 0.0261292147 2872.4152
71 -263.5319894116 0.393E-03 0.8648756521 0.0260880441 3008.8259
76 -263.5320851101 0.379E-03 0.8656047446 0.0261012592 3030.1919
77 -263.5321467294 0.379E-03 0.8661959967 0.0261059683 3041.7690
78 -263.5321526792 0.374E-03 0.8662653234 0.0261075761 3151.3909
81 -263.5321597876 0.362E-03 0.8665883356 0.0261029013 3183.3852
82 -263.5320874123 0.365E-03 0.8661373328 0.0260893080 3208.4510
83 -263.5321402228 0.351E-03 0.8659116487 0.0261181962 3256.5110
84 -263.5321858717 0.350E-03 0.8661165011 0.0261280128 3270.9000
86 -263.5321717634 0.342E-03 0.8657834549 0.0261322167 3313.3028
87 -263.5322327965 0.344E-03 0.8661142605 0.0261443113 3374.5819
89 -263.5321130667 0.347E-03 0.8652014773 0.0261285524 3395.4929
91 -263.5321045807 0.344E-03 0.8649097250 0.0261322996 3475.6085
93 -263.5320816182 0.337E-03 0.8649134544 0.0261244814 3546.3940
96 -263.5321372223 0.315E-03 0.8650002240 0.0261412906 3572.9254
97 -263.5321814351 0.314E-03 0.8651398523 0.0261533721 3591.9743
98 -263.5322257637 0.314E-03 0.8654726258 0.0261601684 3634.9480
100 -263.5322737413 0.310E-03 0.8658180936 0.0261660225 3664.6069
103 -263.5322410395 0.304E-03 0.8656614707 0.0261600235 3719.3259
104 -263.5322669991 0.302E-03 0.8658534453 0.0261622273 3740.8071
105 -263.5323421613 0.309E-03 0.8664316336 0.0261714146 3809.9017
109 -263.5322428691 0.309E-03 0.8656717710 0.0261586715 3813.4775
110 -263.5322504102 0.306E-03 0.8658041823 0.0261574035 3828.6010
111 -263.5321865632 0.300E-03 0.8656710167 0.0261385925 3885.3780
112 -263.5321550220 0.299E-03 0.8655909129 0.0261307022 3911.5870
113 -263.5321452995 0.297E-03 0.8655647436 0.0261276571 3930.4523
114 -263.5321623407 0.295E-03 0.8656397777 0.0261321750 4000.8029
117 -263.5320939913 0.293E-03 0.8650012228 0.0261246399 4015.4029
119 -263.5320776711 0.292E-03 0.8649107698 0.0261208742 4037.5379
120 -263.5320431598 0.291E-03 0.8646526508 0.0261159631 4101.8540
122 -263.5319954846 0.289E-03 0.8643419415 0.0261076151 4137.7502
123 -263.5319940450 0.287E-03 0.8643204545 0.0261068527 4157.9796
124 -263.5320032931 0.284E-03 0.8643729671 0.0261081497 4197.4595
125 -263.5320417175 0.285E-03 0.8645607620 0.0261157361 4243.2304
127 -263.5321019973 0.284E-03 0.8650793123 0.0261219857 4313.3228
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.046101 GB ] [ VIRT MEM : 11.797382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10729.702329 s ] [ CPU TIME: 759406.888732 s ] <<<<< ..
* Number of generators 2621409
.. >>>>> [ RES MEM : 7.046101 GB ] [ VIRT MEM : 11.797382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10729.708399 s ] [ CPU TIME: 759407.320518 s ] <<<<< ..
* Number of selectors 2621409
* 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 0.8360283874298394
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38764658
# PT2 -0.14445542 0.00028447
# rPT2 -0.14077802 0.00027723
#
# E+PT2 -263.53210200 0.00028447
# E+rPT2 -263.52842460 0.00027723
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.532299225364917E-003
E = -263.387646579435
Variance = 0.865079312292001
PT norm = 0.161622974019272
PT2 = -0.144455417829439
rPT2 = -0.140778016491435
E+PT2 = -263.532101997264 +/- 2.844743316786744E-004
E+rPT2 = -263.528424595926 +/- 2.772324690773129E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.28718107525
Vee = 295.637155729060
Vecp = 0.000000000000000E+000
T = 262.992085681702
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1416 -263.63330128
-0.1446 -263.58913966
-0.1549 -263.58033842
-0.1881 -263.56830737
-0.2420 -263.56560459
-0.3076 -263.56337456
-0.3716 -263.56387918
=========== ===================
* Number of unique beta determinants 638674
* Number of unique alpha determinants 670323
.. >>>>> [ RES MEM : 6.842831 GB ] [ VIRT MEM : 12.537216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11007.391755 s ] [ CPU TIME: 778833.776479 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) 8.933487758040428
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3876465806 0.003532 0.363E-03
2 -263.3892656910 0.003987 0.186E-04
3 -263.3892874201 0.004030 0.328E-05
4 -263.3892945856 0.004104 0.943E-06
5 -263.3892970052 0.004152 0.914E-07
6 -263.3892972417 0.004155 0.188E-07
7 -263.3892972854 0.004152 0.276E-08
8 -263.3892972922 0.004150 0.362E-09
9 -263.3892972930 0.004149 0.690E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.605396 GB ] [ VIRT MEM : 18.478584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13445.726151 s ] [ CPU TIME: 948871.481649 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.761616 GB ] [ VIRT MEM : 12.460991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13446.292935 s ] [ CPU TIME: 948876.942016 s ] <<<<< ..
* Energy of state 1 -263.3892972929782
* S^2 of state 1 0.4148884836511726E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.275173 GB ] [ VIRT MEM : 11.586540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13512.797363 s ] [ CPU TIME: 949738.665894 s ] <<<<< ..
* Number of generators 5242759
.. >>>>> [ RES MEM : 6.275173 GB ] [ VIRT MEM : 11.586540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13512.809549 s ] [ CPU TIME: 949739.542314 s ] <<<<< ..
* Number of selectors 5242759
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.3892972929782
.. >>>>> [ RES MEM : 7.253662 GB ] [ VIRT MEM : 12.568821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13516.541100 s ] [ CPU TIME: 949926.258512 s ] <<<<< ..
* Number of generators 5242759
.. >>>>> [ RES MEM : 7.253662 GB ] [ VIRT MEM : 12.568821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13516.552755 s ] [ CPU TIME: 949926.270078 s ] <<<<< ..
* Number of selectors 5242759
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 7467370
* Number of fragmented tasks 52544
* Number of threads for PT2 72
* Memory (Gb) 33.15245617154986
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5309494378 0.175E-02 0.8603047305 0.0253561127 721.9275
4 -263.5304732861 0.129E-02 0.8523857632 0.0253911587 851.3443
5 -263.5307668374 0.104E-02 0.8534129623 0.0254795027 1020.3296
6 -263.5311749708 0.942E-03 0.8574398472 0.0254518471 1107.5351
7 -263.5311207376 0.791E-03 0.8538433922 0.0255139044 1294.5851
8 -263.5317285923 0.969E-03 0.8591737144 0.0255902776 1393.1056
9 -263.5317610274 0.852E-03 0.8570510222 0.0256617707 1532.0505
10 -263.5319193467 0.776E-03 0.8571046772 0.0257133683 1616.7496
11 -263.5320640661 0.716E-03 0.8574286994 0.0257410405 1650.2665
12 -263.5318137577 0.700E-03 0.8552464706 0.0257052619 1827.1584
13 -263.5320310724 0.680E-03 0.8589869394 0.0256815432 1925.7534
14 -263.5321855546 0.648E-03 0.8589599530 0.0257387414 2062.6576
15 -263.5318199782 0.708E-03 0.8573926155 0.0256492892 2162.9481
16 -263.5318175376 0.662E-03 0.8564063752 0.0256797919 2175.0615
17 -263.5317533622 0.624E-03 0.8550837871 0.0257033557 2253.6423
18 -263.5317190902 0.550E-03 0.8554537221 0.0256872975 2468.8078
19 -263.5312611370 0.697E-03 0.8514666741 0.0256425326 2536.3664
20 -263.5311604272 0.669E-03 0.8506237349 0.0256318877 2608.8455
21 -263.5310923488 0.639E-03 0.8504938613 0.0256071375 2638.7687
22 -263.5307903331 0.682E-03 0.8480959432 0.0255691847 2875.2964
24 -263.5307696506 0.624E-03 0.8487882587 0.0255484298 2995.8545
25 -263.5307106556 0.602E-03 0.8479451626 0.0255470309 3088.9245
26 -263.5307398146 0.578E-03 0.8478744986 0.0255584272 3168.1031
27 -263.5308184259 0.562E-03 0.8486203067 0.0255653019 3273.0040
28 -263.5310096210 0.575E-03 0.8501472837 0.0255882846 3453.6948
29 -263.5310782931 0.536E-03 0.8498984646 0.0256184144 3519.6769
30 -263.5312264072 0.539E-03 0.8512002852 0.0256353456 3649.5334
31 -263.5312579900 0.522E-03 0.8517936548 0.0256348986 3690.1175
32 -263.5314104466 0.528E-03 0.8530117593 0.0256549666 3801.0234
33 -263.5315508411 0.531E-03 0.8539095927 0.0256775581 3927.1165
34 -263.5315175200 0.516E-03 0.8537510894 0.0256710259 4057.2336
35 -263.5316900949 0.531E-03 0.8542964110 0.0257128934 4156.0169
36 -263.5315982103 0.524E-03 0.8533964945 0.0257043719 4258.2104
37 -263.5315004031 0.519E-03 0.8523920708 0.0256952207 4312.4945
39 -263.5316905915 0.512E-03 0.8534130013 0.0257314677 4427.3012
40 -263.5316690008 0.496E-03 0.8534236447 0.0257216609 4500.3745
41 -263.5316906041 0.484E-03 0.8541671851 0.0257097856 4590.5175
42 -263.5316722552 0.473E-03 0.8543264867 0.0257002596 4700.4017
43 -263.5317158928 0.464E-03 0.8546101114 0.0257052978 4867.1785
45 -263.5317837182 0.446E-03 0.8551692931 0.0257118088 4944.9185
46 -263.5317645732 0.436E-03 0.8552575794 0.0257051456 4948.6228
47 -263.5317011301 0.431E-03 0.8546675954 0.0257014726 5119.5087
48 -263.5317861808 0.431E-03 0.8548643736 0.0257221442 5207.5328
49 -263.5318027108 0.422E-03 0.8549067923 0.0257328030 5251.8619
50 -263.5320031932 0.403E-03 0.8560524673 0.0257665752 5377.6304
51 -263.5320420147 0.397E-03 0.8564221105 0.0257718725 5438.3645
52 -263.5321216197 0.397E-03 0.8570643360 0.0257820127 5532.7415
53 -263.5321094782 0.390E-03 0.8568952366 0.0257803239 5595.1375
54 -263.5321531169 0.385E-03 0.8571425689 0.0257871502 5641.3928
55 -263.5321308061 0.379E-03 0.8568778976 0.0257860792 5711.4576
56 -263.5321059881 0.373E-03 0.8566664645 0.0257821582 5758.3099
58 -263.5320728393 0.369E-03 0.8568465480 0.0257682002 5847.1866
59 -263.5320592164 0.363E-03 0.8569031775 0.0257614226 5859.5159
60 -263.5321141501 0.361E-03 0.8572955174 0.0257716720 5949.1814
61 -263.5320132476 0.369E-03 0.8567283625 0.0257515820 5995.5326
62 -263.5320515620 0.365E-03 0.8568235945 0.0257623919 6025.5066
63 -263.5320889737 0.354E-03 0.8568138601 0.0257750995 6179.2712
67 -263.5320433796 0.355E-03 0.8562904530 0.0257729016 6252.5845
68 -263.5320354885 0.350E-03 0.8560981546 0.0257761554 6280.3155
69 -263.5320032208 0.347E-03 0.8555896631 0.0257777168 6417.4305
71 -263.5319377261 0.344E-03 0.8550672220 0.0257716192 6520.2445
72 -263.5319459050 0.339E-03 0.8553171992 0.0257685232 6557.6846
73 -263.5319506546 0.334E-03 0.8555701731 0.0257622494 6568.8945
74 -263.5319681428 0.330E-03 0.8555643596 0.0257685509 6743.2905
76 -263.5319895240 0.326E-03 0.8555184838 0.0257774622 6758.7255
77 -263.5319398333 0.325E-03 0.8550692202 0.0257715996 6885.2572
78 -263.5320628494 0.324E-03 0.8555647577 0.0257985217 7002.8797
80 -263.5320101539 0.320E-03 0.8551878933 0.0257921342 7084.8835
81 -263.5319856800 0.317E-03 0.8552276275 0.0257825085 7170.0485
82 -263.5319396736 0.317E-03 0.8550522844 0.0257744829 7187.5078
83 -263.5318981055 0.316E-03 0.8547885201 0.0257670792 7226.0885
84 -263.5319897741 0.325E-03 0.8555512760 0.0257767132 7361.0125
86 -263.5320166254 0.318E-03 0.8559758504 0.0257739029 7475.5596
87 -263.5320606425 0.318E-03 0.8560533143 0.0257854503 7540.7305
88 -263.5320910870 0.315E-03 0.8563931630 0.0257855875 7560.0915
89 -263.5321157056 0.313E-03 0.8566593019 0.0257858810 7639.0516
91 -263.5321696807 0.313E-03 0.8567914454 0.0258008297 7756.8149
92 -263.5320988314 0.303E-03 0.8564803990 0.0257818562 7827.2645
93 -263.5320286670 0.308E-03 0.8561018911 0.0257681758 7860.3970
95 -263.5319828359 0.303E-03 0.8556761677 0.0257638022 7896.3855
96 -263.5319944824 0.300E-03 0.8555357036 0.0257705862 7932.8444
97 -263.5319614981 0.299E-03 0.8552774798 0.0257668492 8128.9885
98 -263.5319803239 0.296E-03 0.8552582371 0.0257729716 8169.8732
101 -263.5319808111 0.292E-03 0.8551904801 0.0257744623 8179.9315
103 -263.5319324579 0.288E-03 0.8548854144 0.0257665200 8300.5178
104 -263.5319300048 0.285E-03 0.8547931158 0.0257679144 8404.8735
105 -263.5319743132 0.286E-03 0.8550561003 0.0257769199 8497.5575
106 -263.5319435869 0.285E-03 0.8547710711 0.0257737118 8525.6335
107 -263.5319653694 0.283E-03 0.8548882376 0.0257791172 8549.8957
109 -263.5319692015 0.273E-03 0.8548610812 0.0257818997 8582.2754
110 -263.5319294931 0.274E-03 0.8545858883 0.0257760189 8593.8729
111 -263.5319460375 0.272E-03 0.8546210705 0.0257808742 8682.6052
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.188770 GB ] [ VIRT MEM : 13.813789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22222.913470 s ] [ CPU TIME: 1570985.846968 s ] <<<<< ..
* Number of generators 5242759
.. >>>>> [ RES MEM : 9.188770 GB ] [ VIRT MEM : 13.813789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22222.925021 s ] [ CPU TIME: 1570985.858431 s ] <<<<< ..
* Number of selectors 5242759
* 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 0.8380132748460173
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38929729
# PT2 -0.14264874 0.00027183
# rPT2 -0.13906356 0.00026500
#
# E+PT2 -263.53194604 0.00027183
# E+rPT2 -263.52836086 0.00026500
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.148884836511726E-003
E = -263.389297292978
Variance = 0.854621070481736
PT norm = 0.160564236837445
PT2 = -0.142648744554394
rPT2 = -0.139063564304055
E+PT2 = -263.531946037533 +/- 2.718294206658072E-004
E+rPT2 = -263.528360857282 +/- 2.649975521241215E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.28950404136
Vee = 295.634060476211
Vecp = 0.000000000000000E+000
T = 262.995853187112
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1408 -263.52319085
-0.1416 -263.55328646
-0.1446 -263.57404765
-0.1549 -263.57790700
-0.1881 -263.56826817
-0.2420 -263.56571080
-0.3076 -263.56356443
=========== ===================
* Number of unique beta determinants 1152883
* Number of unique alpha determinants 1183799
.. >>>>> [ RES MEM : 9.105297 GB ] [ VIRT MEM : 15.746979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23056.464000 s ] [ CPU TIME: 1628944.264598 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) 17.40350055694580
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3892972931 0.004149 0.308E-03
2 -263.3907390730 0.004646 0.100E-04
3 -263.3907517816 0.004654 0.186E-05
4 -263.3907550752 0.004675 0.404E-06
5 -263.3907564499 0.004686 0.114E-06
6 -263.3907566762 0.004679 0.116E-07
7 -263.3907567030 0.004675 0.159E-08
8 -263.3907567066 0.004675 0.166E-09
9 -263.3907567070 0.004675 0.161E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.600178 GB ] [ VIRT MEM : 28.592239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30441.464440 s ] [ CPU TIME: 2143267.167126 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.912796 GB ] [ VIRT MEM : 16.559021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30442.448206 s ] [ CPU TIME: 2143273.933618 s ] <<<<< ..
* Energy of state 1 -263.3907567069685
* S^2 of state 1 0.4674660877864677E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.912800 GB ] [ VIRT MEM : 14.550938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30581.189654 s ] [ CPU TIME: 2144971.795300 s ] <<<<< ..
* Number of generators 10485472
.. >>>>> [ RES MEM : 8.912800 GB ] [ VIRT MEM : 14.550938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30581.213514 s ] [ CPU TIME: 2144973.509143 s ] <<<<< ..
* Number of selectors 10485472
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.3907567069685
.. >>>>> [ RES MEM : 9.968639 GB ] [ VIRT MEM : 15.608883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30589.059114 s ] [ CPU TIME: 2145379.363579 s ] <<<<< ..
* Number of generators 10485472
.. >>>>> [ RES MEM : 9.968639 GB ] [ VIRT MEM : 15.608883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30589.082273 s ] [ CPU TIME: 2145379.386624 s ] <<<<< ..
* Number of selectors 10485472
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 13831477
* Number of fragmented tasks 52911
* Number of threads for PT2 72
* Memory (Gb) 32.91650665342808
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5302299739 0.482E-02 0.8464747776 0.0248474520 1498.7465
4 -263.5302796226 0.323E-02 0.8415174384 0.0250080397 1729.0844
5 -263.5304009931 0.245E-02 0.8355879728 0.0252573131 2091.3585
6 -263.5300049042 0.201E-02 0.8337801228 0.0251527544 2430.2352
7 -263.5308768971 0.192E-02 0.8410430720 0.0252301454 2705.1356
8 -263.5312459198 0.168E-02 0.8474967755 0.0252144601 2945.2360
9 -263.5309283813 0.151E-02 0.8446291678 0.0251850379 3241.1638
10 -263.5308998125 0.135E-02 0.8433635165 0.0252063896 3413.7408
11 -263.5306001935 0.126E-02 0.8407492344 0.0251764297 3649.7652
12 -263.5310485821 0.123E-02 0.8442646884 0.0252219605 4009.4345
13 -263.5314107072 0.119E-02 0.8475158374 0.0252724877 4179.7760
14 -263.5316221933 0.112E-02 0.8478747349 0.0253417665 4462.5338
15 -263.5318931549 0.108E-02 0.8496044842 0.0253877335 4766.5259
16 -263.5320650598 0.102E-02 0.8508298309 0.0254130900 4815.1529
17 -263.5320963566 0.959E-03 0.8504727295 0.0254353771 4988.9108
18 -263.5319198700 0.100E-02 0.8490405032 0.0254167378 5261.4669
19 -263.5321144077 0.968E-03 0.8510504980 0.0254236500 5591.5030
20 -263.5320444602 0.921E-03 0.8510109324 0.0254084295 5797.0189
21 -263.5317637593 0.920E-03 0.8491226741 0.0253684351 5879.8269
22 -263.5318844033 0.885E-03 0.8500367551 0.0253890213 6176.0428
23 -263.5318229512 0.848E-03 0.8494064679 0.0253872830 6351.4269
24 -263.5320197153 0.835E-03 0.8511085954 0.0254025447 6608.9929
25 -263.5318766757 0.814E-03 0.8504159028 0.0253748666 6767.9828
26 -263.5316404322 0.817E-03 0.8489995800 0.0253322682 6907.1480
27 -263.5318140502 0.805E-03 0.8499337360 0.0253624946 7197.9523
28 -263.5320025856 0.799E-03 0.8507886221 0.0253969543 7379.2438
29 -263.5319964319 0.770E-03 0.8503783512 0.0254025749 7708.7542
30 -263.5320036954 0.781E-03 0.8513233025 0.0253746966 8042.8114
31 -263.5318951867 0.763E-03 0.8509368880 0.0253492181 8176.8751
32 -263.5318643479 0.739E-03 0.8508817138 0.0253397409 8479.1892
33 -263.5319521325 0.722E-03 0.8514092672 0.0253554211 8638.1373
34 -263.5319109120 0.701E-03 0.8512790199 0.0253448500 8828.5261
35 -263.5320219447 0.690E-03 0.8515076916 0.0253794484 9029.6660
36 -263.5320651537 0.672E-03 0.8516921092 0.0253907887 9293.2169
37 -263.5321990505 0.667E-03 0.8534188962 0.0253910503 9363.2350
38 -263.5323896537 0.677E-03 0.8546519929 0.0254199078 9635.7674
39 -263.5324013710 0.659E-03 0.8548300562 0.0254193059 9739.7725
40 -263.5324589092 0.645E-03 0.8550471596 0.0254306301 9896.3744
41 -263.5322975280 0.632E-03 0.8541176875 0.0254010702 10153.1595
42 -263.5320895891 0.651E-03 0.8522455172 0.0253801509 10373.3255
43 -263.5319972987 0.643E-03 0.8516542134 0.0253634820 10644.5564
44 -263.5319369969 0.631E-03 0.8510903903 0.0253551153 10699.7654
45 -263.5319073752 0.617E-03 0.8505313728 0.0253589231 11012.6797
47 -263.5316004255 0.629E-03 0.8484930160 0.0253101477 11226.0515
48 -263.5316285142 0.616E-03 0.8482075859 0.0253251810 11404.4358
49 -263.5319244121 0.621E-03 0.8494644712 0.0253942159 11546.1828
50 -263.5318808628 0.610E-03 0.8493913705 0.0253806310 11781.8953
51 -263.5317076652 0.623E-03 0.8481155805 0.0253553183 11934.4140
52 -263.5316925084 0.611E-03 0.8483511803 0.0253464624 12170.9158
54 -263.5317344417 0.589E-03 0.8487347881 0.0253482827 12409.6319
55 -263.5316628822 0.583E-03 0.8481914529 0.0253385024 12591.7173
56 -263.5317096505 0.574E-03 0.8484943358 0.0253434873 12739.2740
58 -263.5318652580 0.586E-03 0.8497514723 0.0253597083 12920.0579
60 -263.5318611517 0.567E-03 0.8496376447 0.0253636212 13109.0050
61 -263.5318817509 0.558E-03 0.8497712869 0.0253688572 13117.2993
62 -263.5319494023 0.553E-03 0.8500602672 0.0253830204 13318.8308
63 -263.5321426672 0.552E-03 0.8509380401 0.0254304754 13523.3222
64 -263.5321688805 0.544E-03 0.8510133439 0.0254361743 13563.5007
67 -263.5321181579 0.525E-03 0.8505415765 0.0254292590 13732.3466
68 -263.5321078951 0.517E-03 0.8503909749 0.0254301474 13857.6423
69 -263.5321794911 0.514E-03 0.8505878943 0.0254468929 14068.2808
70 -263.5322084770 0.508E-03 0.8509358910 0.0254467366 14177.0898
71 -263.5321362387 0.506E-03 0.8503375008 0.0254396381 14365.8199
72 -263.5322091119 0.485E-03 0.8503117227 0.0254679926 14458.6853
73 -263.5321759307 0.480E-03 0.8503605858 0.0254561508 14515.9978
74 -263.5321676773 0.473E-03 0.8502437960 0.0254567043 14773.2098
75 -263.5321579842 0.467E-03 0.8503691582 0.0254504028 14782.7307
76 -263.5322198754 0.465E-03 0.8506926179 0.0254626185 14901.5184
77 -263.5321963573 0.460E-03 0.8504060159 0.0254621487 15159.6396
78 -263.5323198355 0.470E-03 0.8510804693 0.0254848293 15386.6152
80 -263.5323543172 0.463E-03 0.8513565418 0.0254896705 15550.8444
81 -263.5323327520 0.457E-03 0.8512727188 0.0254854757 15681.2519
82 -263.5322872603 0.454E-03 0.8509100764 0.0254795221 15812.3896
83 -263.5323528203 0.453E-03 0.8516521842 0.0254826590 15849.1448
84 -263.5323215253 0.449E-03 0.8514247135 0.0254766418 15994.6613
85 -263.5322940810 0.445E-03 0.8512146574 0.0254725606 16136.9560
86 -263.5323695843 0.446E-03 0.8518516580 0.0254826868 16423.8631
87 -263.5325039792 0.437E-03 0.8524730953 0.0255139605 16524.6515
88 -263.5324672418 0.433E-03 0.8521940639 0.0255095964 16548.6980
89 -263.5325487273 0.436E-03 0.8526581920 0.0255240138 16604.9693
90 -263.5325666810 0.432E-03 0.8528188366 0.0255265933 16797.7210
91 -263.5325552802 0.427E-03 0.8526991412 0.0255246930 16967.0280
92 -263.5324805464 0.429E-03 0.8520837498 0.0255160947 17091.7254
93 -263.5325010128 0.425E-03 0.8522534900 0.0255181200 17218.9959
94 -263.5324716456 0.421E-03 0.8520128012 0.0255143808 17235.9378
95 -263.5324968323 0.418E-03 0.8522039788 0.0255176185 17295.5829
96 -263.5324455640 0.416E-03 0.8517432463 0.0255120609 17401.8800
97 -263.5324258363 0.413E-03 0.8515184316 0.0255122454 17646.9191
98 -263.5323920565 0.410E-03 0.8512171860 0.0255081681 17726.4249
100 -263.5323907459 0.402E-03 0.8514446334 0.0255018241 17811.1412
103 -263.5323744005 0.391E-03 0.8512405692 0.0255055568 18095.5158
104 -263.5323538659 0.388E-03 0.8512457052 0.0254986370 18335.5417
105 -263.5324479752 0.384E-03 0.8516596680 0.0255193029 18487.1956
106 -263.5324107474 0.382E-03 0.8513985848 0.0255133132 18492.5952
107 -263.5324192505 0.378E-03 0.8512876888 0.0255192214 18582.0522
109 -263.5325248475 0.379E-03 0.8519663848 0.0255365413 18734.6539
111 -263.5324751643 0.376E-03 0.8515700429 0.0255305203 18975.6338
113 -263.5324330942 0.371E-03 0.8512920843 0.0255243196 19147.4454
114 -263.5324436108 0.367E-03 0.8513556700 0.0255263606 19224.3813
115 -263.5324412632 0.364E-03 0.8512770194 0.0255278391 19406.6378
118 -263.5324033154 0.356E-03 0.8510729737 0.0255198080 19477.5909
119 -263.5324044698 0.353E-03 0.8510637490 0.0255196509 19519.4259
120 -263.5323876589 0.350E-03 0.8508189044 0.0255201901 19753.1305
121 -263.5324977874 0.338E-03 0.8514830823 0.0255406742 19810.8382
122 -263.5324874082 0.336E-03 0.8513739598 0.0255409054 19902.3398
123 -263.5325191396 0.334E-03 0.8515355259 0.0255461679 20112.1400
124 -263.5325034191 0.332E-03 0.8513704750 0.0255452445 20377.8239
125 -263.5325063320 0.329E-03 0.8513488760 0.0255467508 20498.2849
126 -263.5325026327 0.327E-03 0.8512758372 0.0255471640 20618.4539
127 -263.5324708880 0.326E-03 0.8510125786 0.0255441085 20673.3091
128 -263.5324249331 0.326E-03 0.8505466581 0.0255405481 20898.4558
129 -263.5324005745 0.325E-03 0.8502519656 0.0255404544 20955.3099
131 -263.5323523442 0.322E-03 0.8499033922 0.0255328448 21041.2929
132 -263.5323865226 0.321E-03 0.8502155315 0.0255369329 21218.4179
134 -263.5323527893 0.317E-03 0.8500054467 0.0255324232 21274.8781
135 -263.5323524071 0.315E-03 0.8499504308 0.0255335132 21329.6748
136 -263.5323318924 0.313E-03 0.8498154862 0.0255293806 21471.1298
137 -263.5322908337 0.314E-03 0.8494627008 0.0255247518 21677.2064
138 -263.5321837765 0.311E-03 0.8489569637 0.0254998643 21848.5398
141 -263.5322379199 0.316E-03 0.8494022602 0.0255063347 21976.2848
142 -263.5322335224 0.313E-03 0.8493554106 0.0255065270 22144.8322
143 -263.5322118140 0.312E-03 0.8491449282 0.0255055624 22267.3338
144 -263.5322105224 0.310E-03 0.8491438885 0.0255047270 22406.4417
145 -263.5321900414 0.308E-03 0.8489353923 0.0255022406 22416.8265
146 -263.5321656801 0.307E-03 0.8487554572 0.0254992251 22534.0618
147 -263.5321933620 0.306E-03 0.8490825733 0.0255003968 22784.0629
149 -263.5322018720 0.304E-03 0.8492554782 0.0254988907 22840.5004
150 -263.5321954435 0.302E-03 0.8493054472 0.0254956308 22951.8429
151 -263.5322047943 0.300E-03 0.8493632927 0.0254972025 23044.0973
152 -263.5322306301 0.290E-03 0.8494325864 0.0255038545 23141.6897
153 -263.5322564606 0.289E-03 0.8495917934 0.0255078525 23282.6498
154 -263.5322493928 0.287E-03 0.8496409459 0.0255054671 23500.5675
155 -263.5322700166 0.286E-03 0.8497556266 0.0255098069 23681.5414
156 -263.5322601687 0.285E-03 0.8497912784 0.0255058697 23750.4022
157 -263.5323134773 0.288E-03 0.8501055846 0.0255150032 23936.5971
158 -263.5323095749 0.286E-03 0.8500502316 0.0255151775 23942.2221
159 -263.5323542991 0.288E-03 0.8503480290 0.0255228402 24070.4071
160 -263.5323003831 0.291E-03 0.8499063178 0.0255162568 24172.1548
161 -263.5323227060 0.290E-03 0.8499105649 0.0255233528 24197.8329
162 -263.5323251046 0.288E-03 0.8499381719 0.0255231313 24251.9389
163 -263.5323900046 0.294E-03 0.8504363747 0.0255316567 24484.1432
165 -263.5323783374 0.290E-03 0.8504077027 0.0255291198 24622.5388
168 -263.5323894768 0.286E-03 0.8505533059 0.0255302411 24728.3824
169 -263.5323872856 0.284E-03 0.8505071029 0.0255310061 24892.4318
170 -263.5323851433 0.283E-03 0.8504660578 0.0255305617 25026.4908
171 -263.5323801576 0.281E-03 0.8503784084 0.0255310381 25125.4555
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.383564 GB ] [ VIRT MEM : 17.295609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55755.741229 s ] [ CPU TIME: 3934444.295573 s ] <<<<< ..
* Number of generators 10485472
.. >>>>> [ RES MEM : 12.383564 GB ] [ VIRT MEM : 17.295609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55755.763636 s ] [ CPU TIME: 3934444.317495 s ] <<<<< ..
* Number of selectors 10485472
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39075671
# PT2 -0.14162345 0.00028090
# rPT2 -0.13809767 0.00027391
#
# E+PT2 -263.53238016 0.00028090
# E+rPT2 -263.52885438 0.00027391
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.674660877864677E-003
E = -263.390756706969
Variance = 0.850378408365922
PT norm = 0.159784348769624
PT2 = -0.141623450659060
rPT2 = -0.138097673688966
E+PT2 = -263.532380157628 +/- 2.809011168647108E-004
E+rPT2 = -263.528854380657 +/- 2.739079622416131E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.29225973942
Vee = 295.631747455478
Vecp = 0.000000000000000E+000
T = 262.999462491915
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1391 -263.59941561
-0.1408 -263.54769095
-0.1416 -263.56090269
-0.1446 -263.57278127
-0.1549 -263.57723895
-0.1881 -263.56846822
-0.2420 -263.56590229
=========== ===================
Wall time: 15:29:48
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