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Ec/tetrazine/cc-pvdz/tetrazine.nofci.out

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Update outpus
2020-11-18 10:01:08 +01:00
Date: 16/11/2020 17:52:27
===============
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 : tetrazine
Task server running : tcp://172.28.1.42:41279
* mo_num 94
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038978 s ] [ CPU TIME: 4.985893 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076278 s ] [ CPU TIME: 7.469004 s ] <<<<< ..
* N_int 2
MO map initialized: 9970345
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120274 s ] [ CPU TIME: 10.475125 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122820 s ] [ CPU TIME: 10.648539 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127421 s ] [ CPU TIME: 10.947622 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130966 s ] [ CPU TIME: 11.181301 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135341 s ] [ CPU TIME: 11.453927 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139471 s ] [ CPU TIME: 11.694269 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143242 s ] [ CPU TIME: 11.945666 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144552 s ] [ CPU TIME: 12.035221 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013115 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228383 s ] [ CPU TIME: 17.150914 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.232043 s ] [ CPU TIME: 17.394997 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.235758 s ] [ CPU TIME: 17.642298 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.238738 s ] [ CPU TIME: 17.840829 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 1.194211 0.000000 0.661330
N 7.000000 -1.194211 0.000000 0.661330
N 7.000000 1.194211 0.000000 -0.661330
N 7.000000 -1.194211 0.000000 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 73.3387241363525 MB
Number of AO integrals : 6519315
cpu time : 342.802316000000 s
wall time : 5.33690190315247 s ( x 64.2324558743546 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.096706 GB ] [ VIRT MEM : 5.145489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.503733 s ] [ CPU TIME: 355.248061 s ] <<<<< ..
Buffers : 29.37022 MB / core
10.00000 % in 3.44375300407410 s 104.459167480469 MB
Molecular integrals provided:
Size of MO map 104.339786529541 MB
Number of MO integrals: 5334370
cpu time : 296.093863000000 s
wall time : 4.52125501632690 s ( x 65.4893081524405 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.685707 GB ] [ VIRT MEM : 5.805973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.019404 s ] [ CPU TIME: 652.080530 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.685707 GB ] [ VIRT MEM : 5.805973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.021627 s ] [ CPU TIME: 652.236431 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.686569 GB ] [ VIRT MEM : 5.805973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.057285 s ] [ CPU TIME: 654.729542 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.686569 GB ] [ VIRT MEM : 5.805973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.058124 s ] [ CPU TIME: 654.789019 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.689590 GB ] [ VIRT MEM : 5.808960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.081162 s ] [ CPU TIME: 656.419431 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.689663 GB ] [ VIRT MEM : 5.808960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.181863 s ] [ CPU TIME: 663.529374 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.689663 GB ] [ VIRT MEM : 5.808960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.182658 s ] [ CPU TIME: 663.586329 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.689663 GB ] [ VIRT MEM : 5.811947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.183905 s ] [ CPU TIME: 663.666366 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.703922 GB ] [ VIRT MEM : 5.835407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.186492 s ] [ CPU TIME: 663.847029 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.703922 GB ] [ VIRT MEM : 5.835407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.187257 s ] [ CPU TIME: 663.901674 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.703922 GB ] [ VIRT MEM : 5.835407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.357230 s ] [ CPU TIME: 675.939742 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.703922 GB ] [ VIRT MEM : 5.835407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.358022 s ] [ CPU TIME: 675.996350 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.398846 GB ] [ VIRT MEM : 7.722805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.742841 s ] [ CPU TIME: 701.804666 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.398846 GB ] [ VIRT MEM : 7.722805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.768930 s ] [ CPU TIME: 702.352328 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.402374 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.783163 s ] [ CPU TIME: 703.265124 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.402374 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.784011 s ] [ CPU TIME: 703.324685 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.403759 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.795678 s ] [ CPU TIME: 703.769629 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.403759 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.803674 s ] [ CPU TIME: 704.335805 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.809148 s ] [ CPU TIME: 704.723402 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.809958 s ] [ CPU TIME: 704.780545 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.811363 s ] [ CPU TIME: 704.880043 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.812220 s ] [ CPU TIME: 704.940671 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.812577 s ] [ CPU TIME: 704.966234 s ] <<<<< ..
* Nuclear repulsion energy 212.8576748109533
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.813444 s ] [ CPU TIME: 705.027220 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.409046 GB ] [ VIRT MEM : 7.792011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.822395 s ] [ CPU TIME: 705.660795 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.409046 GB ] [ VIRT MEM : 7.792011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.823143 s ] [ CPU TIME: 705.713775 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.409046 GB ] [ VIRT MEM : 7.792011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.824146 s ] [ CPU TIME: 705.784825 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.409863 GB ] [ VIRT MEM : 7.792011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.837258 s ] [ CPU TIME: 706.712602 s ] <<<<< ..
* Energy of state 1 -294.6135346177360
* 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 : 1.409973 GB ] [ VIRT MEM : 7.795265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.985628 s ] [ CPU TIME: 717.213931 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.409973 GB ] [ VIRT MEM : 7.795265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.986526 s ] [ CPU TIME: 717.278235 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.410191 GB ] [ VIRT MEM : 7.798252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.987542 s ] [ CPU TIME: 717.350360 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.410191 GB ] [ VIRT MEM : 7.798252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.987922 s ] [ CPU TIME: 717.377173 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.410191 GB ] [ VIRT MEM : 7.798252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.988304 s ] [ CPU TIME: 717.405186 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6135346177360
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 88
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.413109 GB ] [ VIRT MEM : 7.808979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.020428 s ] [ CPU TIME: 719.058344 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.413345 GB ] [ VIRT MEM : 7.808979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.562373 s ] [ CPU TIME: 732.001066 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.413345 GB ] [ VIRT MEM : 7.808979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.569515 s ] [ CPU TIME: 732.487722 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 : 1.413387 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.610658 s ] [ CPU TIME: 735.359524 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2974199529008938E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.61353462
# PT2 -1.20124479 0.00000000
# rPT2 -0.74474657 0.00000000
#
# E+PT2 -295.81477940 0.00000000
# E+rPT2 -295.35828119 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.613534617736
Variance = 3.06810142527462
PT norm = 0.782916215220665
PT2 = -1.20124478563527
rPT2 = -0.744746567823394
E+PT2 = -295.814779403371 +/- 0.000000000000000E+000
E+rPT2 = -295.358281185559 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.413387 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.612751 s ] [ CPU TIME: 735.507535 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 212.857674810953
Ven = -1115.29381965063
Vee = 313.422235937150
Vecp = 0.000000000000000E+000
T = 294.400374284792
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.413422 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.655164 s ] [ CPU TIME: 738.485084 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.413422 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.658218 s ] [ CPU TIME: 738.693878 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.413422 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.661149 s ] [ CPU TIME: 738.892606 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.413658 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.686723 s ] [ CPU TIME: 740.668678 s ] <<<<< ..
* Energy of state 1 -294.6488585502807
* S^2 of state 1 0.1334539249769399E-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 : 1.413830 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.481532 s ] [ CPU TIME: 763.445366 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.413830 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.481925 s ] [ CPU TIME: 763.473178 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6488585502807
.. >>>>> [ RES MEM : 1.417351 GB ] [ VIRT MEM : 7.811970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.489052 s ] [ CPU TIME: 763.978094 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.417351 GB ] [ VIRT MEM : 7.811970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.489450 s ] [ CPU TIME: 764.006645 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) 0.4830987565219403E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -295.7540661632 0.00 3.0024829959 0.4953559107 0.3553
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.420250 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.886072 s ] [ CPU TIME: 780.933229 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.420250 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.886457 s ] [ CPU TIME: 780.960812 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 0.4288409408109844E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.64885855
# PT2 -1.10520761 0.00000000
# rPT2 -0.73909335 0.00000000
#
# E+PT2 -295.75406616 0.00000000
# E+rPT2 -295.38795190 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.334539249769399E-002
E = -294.648858550281
Variance = 3.00248299585024
PT norm = 0.703815253237745
PT2 = -1.10520761287170
rPT2 = -0.739093352271995
E+PT2 = -295.754066163152 +/- 0.000000000000000E+000
E+rPT2 = -295.387951902553 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.40213884297
Vee = 313.417240239243
Vecp = 0.000000000000000E+000
T = 294.478365242492
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7447 -299.26705920
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.420269 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.928037 s ] [ CPU TIME: 783.835855 s ] <<<<< ..
* Energy of state 1 -294.6747163762726
* S^2 of state 1 0.3060608295583658E-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 : 1.420437 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.996417 s ] [ CPU TIME: 788.614003 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.420437 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.996797 s ] [ CPU TIME: 788.641346 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6747163762726
.. >>>>> [ RES MEM : 1.420437 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.001159 s ] [ CPU TIME: 788.949574 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.420437 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.001535 s ] [ CPU TIME: 788.976558 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) 0.4885139688849449E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -295.7116592423 0.00 2.9421551464 0.4280678772 0.4016
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.420475 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.419873 s ] [ CPU TIME: 805.530837 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.420475 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.420264 s ] [ CPU TIME: 805.557474 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 0.7511668481465582E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.67471638
# PT2 -1.03694287 0.00000000
# rPT2 -0.72611595 0.00000000
#
# E+PT2 -295.71165924 0.00000000
# E+rPT2 -295.40083233 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.060608295583658E-002
E = -294.674716376273
Variance = 2.94215514638539
PT norm = 0.654268963979639
PT2 = -1.03694286598121
rPT2 = -0.726115951851491
E+PT2 = -295.711659242254 +/- 0.000000000000000E+000
E+rPT2 = -295.400832328124 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.48384425344
Vee = 313.405375394216
Vecp = 0.000000000000000E+000
T = 294.546077671998
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7391 -296.12152231
-0.7447 -296.89965884
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.420517 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.504840 s ] [ CPU TIME: 811.265810 s ] <<<<< ..
* Energy of state 1 -294.7010624883578
* S^2 of state 1 0.7016069018855907E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 14
* Number of unique alpha determinants 14
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.420612 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.567296 s ] [ CPU TIME: 815.656754 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.420612 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.567684 s ] [ CPU TIME: 815.684716 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7010624883578
.. >>>>> [ RES MEM : 1.420612 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.572230 s ] [ CPU TIME: 816.006276 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.420612 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.572610 s ] [ CPU TIME: 816.033698 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) 0.4993443936109542E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -295.6769440529 0.00 2.8711074048 0.3831459990 0.3964
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.420780 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.985725 s ] [ CPU TIME: 834.752947 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.420780 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.986121 s ] [ CPU TIME: 834.779389 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 0.1078802467530044
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.70106249
# PT2 -0.97588156 0.00000000
# rPT2 -0.70555210 0.00000000
#
# E+PT2 -295.67694405 0.00000000
# E+rPT2 -295.40661459 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 7.016069018855907E-002
E = -294.701062488358
Variance = 2.87110740484513
PT norm = 0.618987882779516
PT2 = -0.975881564573177
rPT2 = -0.705552100254830
E+PT2 = -295.676944052931 +/- 0.000000000000000E+000
E+rPT2 = -295.406614588613 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.54569055673
Vee = 313.385821996890
Vecp = 0.000000000000000E+000
T = 294.601131260533
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7261 -295.60500573
-0.7391 -295.78297531
-0.7447 -296.14446362
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.420929 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.028974 s ] [ CPU TIME: 837.659099 s ] <<<<< ..
* Energy of state 1 -294.7288278899253
* S^2 of state 1 0.4808359174642532E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 17
* Number of unique alpha determinants 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.421005 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.267520 s ] [ CPU TIME: 853.352860 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.421005 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.267905 s ] [ CPU TIME: 853.380539 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7288278899253
.. >>>>> [ RES MEM : 1.421005 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.272300 s ] [ CPU TIME: 853.695940 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.421005 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.272675 s ] [ CPU TIME: 853.723139 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) 0.5210052430629730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
37 -295.6514556786 0.00 2.8001873776 0.3474718626 0.4678
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.421707 GB ] [ VIRT MEM : 7.814381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.758854 s ] [ CPU TIME: 879.461474 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.421707 GB ] [ VIRT MEM : 7.814381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.759248 s ] [ CPU TIME: 879.486024 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 0.1417466982605426
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.72882789
# PT2 -0.92262779 0.00000000
# rPT2 -0.68471024 0.00000000
#
# E+PT2 -295.65145568 0.00000000
# E+rPT2 -295.41353813 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 4.808359174642532E-002
E = -294.728827889925
Variance = 2.80018737763672
PT norm = 0.589467439822598
PT2 = -0.922627788676692
rPT2 = -0.684710244627229
E+PT2 = -295.651455678602 +/- 0.000000000000000E+000
E+rPT2 = -295.413538134553 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.57022154793
Vee = 313.355343169555
Vecp = 0.000000000000000E+000
T = 294.628375677498
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7056 -295.64099498
-0.7261 -295.62351343
-0.7391 -295.71339807
-0.7447 -295.92702974
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.954663 s ] [ CPU TIME: 944.558678 s ] <<<<< ..
* Energy of state 1 -294.7598884673259
* S^2 of state 1 0.2700729959186582E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 30
* Number of unique alpha determinants 31
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.422226 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.003833 s ] [ CPU TIME: 1027.150814 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.422226 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.004257 s ] [ CPU TIME: 1027.181821 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7598884673259
.. >>>>> [ RES MEM : 1.422226 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.009517 s ] [ CPU TIME: 1027.558969 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.422226 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.009941 s ] [ CPU TIME: 1027.589380 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) 0.5643269419670105E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
75 -295.6320961106 0.00 2.7359560392 0.3133644761 0.8649
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.422955 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.893670 s ] [ CPU TIME: 1079.735553 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.422955 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.894066 s ] [ CPU TIME: 1079.763569 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 0.1783432144860765
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.75988847
# PT2 -0.87220764 0.00000000
# rPT2 -0.66410175 0.00000000
#
# E+PT2 -295.63209611 0.00000000
# E+rPT2 -295.42399021 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.700729959186582E-002
E = -294.759888467326
Variance = 2.73595603924715
PT norm = 0.559789671323960
PT2 = -0.872207643233332
rPT2 = -0.664101747147441
E+PT2 = -295.632096110559 +/- 0.000000000000000E+000
E+rPT2 = -295.423990214473 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.58379136975
Vee = 313.320627576170
Vecp = 0.000000000000000E+000
T = 294.645600515299
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6847 -295.76080490
-0.7056 -295.70165905
-0.7261 -295.66792954
-0.7391 -295.71389487
-0.7447 -295.85401062
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.423565 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.806939 s ] [ CPU TIME: 1156.392318 s ] <<<<< ..
* Energy of state 1 -294.7954374685698
* S^2 of state 1 0.3501683655457857E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 51
* Number of unique alpha determinants 54
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.423626 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.004158 s ] [ CPU TIME: 1239.038447 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.423626 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.004540 s ] [ CPU TIME: 1239.066363 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7954374685698
.. >>>>> [ RES MEM : 1.423626 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.009236 s ] [ CPU TIME: 1239.403045 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.423626 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.009612 s ] [ CPU TIME: 1239.430364 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) 0.6509703397750854E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
97 -295.5881493719 0.788E-02 2.5925856199 0.2701813882 1.0284
154 -295.6069464187 0.00 2.6470556435 0.2768237447 1.3135
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.423962 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.341655 s ] [ CPU TIME: 1325.678257 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.423962 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.342047 s ] [ CPU TIME: 1325.704431 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 0.2204128213703467
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.79543747
# PT2 -0.81150895 0.00000000
# rPT2 -0.63556850 0.00000000
#
# E+PT2 -295.60694642 0.00000000
# E+rPT2 -295.43100597 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.501683655457857E-002
E = -294.795437468570
Variance = 2.64705564354259
PT norm = 0.526140423022694
PT2 = -0.811508950089870
rPT2 = -0.635568498341227
E+PT2 = -295.606946418660 +/- 0.000000000000000E+000
E+rPT2 = -295.431005966911 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.60296942330
Vee = 313.278943285888
Vecp = 0.000000000000000E+000
T = 294.670913857892
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6641 -295.58727949
-0.6847 -295.65348052
-0.7056 -295.66038297
-0.7261 -295.65291141
-0.7391 -295.68480058
-0.7447 -295.78042963
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.431984 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.032396 s ] [ CPU TIME: 1399.044949 s ] <<<<< ..
* Energy of state 1 -294.8356451266195
* S^2 of state 1 0.3708321270980037E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 101
* Number of unique alpha determinants 103
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.432148 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.082365 s ] [ CPU TIME: 1481.688673 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.432148 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.082748 s ] [ CPU TIME: 1481.716687 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8356451266195
.. >>>>> [ RES MEM : 1.432148 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.087439 s ] [ CPU TIME: 1482.052993 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.432148 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.087818 s ] [ CPU TIME: 1482.080506 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) 0.8242571353912353E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
74 -295.5625523376 0.124E-01 2.5055632222 0.2338500097 1.0109
281 -295.5788344527 0.606E-02 2.5291729351 0.2413267130 2.1136
311 -295.5852279550 0.00 2.5441877985 0.2436489039 2.2108
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.432194 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.322439 s ] [ CPU TIME: 1634.152653 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.432194 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.322861 s ] [ CPU TIME: 1634.180574 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 0.2673156387244007
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.83564513
# PT2 -0.74958283 0.00000000
# rPT2 -0.60272865 0.00000000
#
# E+PT2 -295.58522795 0.00000000
# E+rPT2 -295.43837378 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.708321270980037E-002
E = -294.835645126619
Variance = 2.54418779847311
PT norm = 0.493608046785676
PT2 = -0.749582828338832
rPT2 = -0.602728652771196
E+PT2 = -295.585227954958 +/- 0.000000000000000E+000
E+rPT2 = -295.438373779391 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.62039248571
Vee = 313.228000165061
Vecp = 0.000000000000000E+000
T = 294.699072383077
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6356 -295.57359950
-0.6641 -295.57958186
-0.6847 -295.61518532
-0.7056 -295.62866681
-0.7261 -295.63121592
-0.7391 -295.65542089
-0.7447 -295.72289148
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.425745 s ] [ CPU TIME: 1711.773745 s ] <<<<< ..
* Energy of state 1 -294.8846550342822
* S^2 of state 1 0.4080281015617045E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 196
* Number of unique alpha determinants 196
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.544837 s ] [ CPU TIME: 1780.334642 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.545241 s ] [ CPU TIME: 1780.363542 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8846550342822
.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.550462 s ] [ CPU TIME: 1780.733012 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.550846 s ] [ CPU TIME: 1780.760670 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) 0.1170830726623535E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4242313998 0.124 2.2283067695 0.1527327874 1.2996
295 -295.5522181782 0.710E-02 2.3797878582 0.2053954889 2.3258
494 -295.5595962682 0.610E-02 2.4051905614 0.2076296790 3.3519
625 -295.5641287588 0.00 2.4129606871 0.2096387245 4.0786
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.441990 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.646076 s ] [ CPU TIME: 2063.450309 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.441990 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.646457 s ] [ CPU TIME: 2063.474458 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 0.3237452782990911
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.88465503
# PT2 -0.67947372 0.00000000
# rPT2 -0.56171625 0.00000000
#
# E+PT2 -295.56412876 0.00000000
# E+rPT2 -295.44637128 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 4.080281015617045E-002
E = -294.884655034282
Variance = 2.41296068710351
PT norm = 0.457863215953235
PT2 = -0.679473724536131
rPT2 = -0.561716246976177
E+PT2 = -295.564128758818 +/- 0.000000000000000E+000
E+rPT2 = -295.446371281258 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.61194343611
Vee = 313.149948033909
Vecp = 0.000000000000000E+000
T = 294.719665556964
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6027 -295.55590708
-0.6356 -295.56309792
-0.6641 -295.56934889
-0.6847 -295.59119199
-0.7056 -295.60372799
-0.7261 -295.60964522
-0.7391 -295.62831862
=========== ===================
* Number of unique alpha determinants 337
* Number of unique beta determinants 337
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.856875 s ] [ CPU TIME: 2123.604286 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.857877 s ] [ CPU TIME: 2123.675223 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.859047 s ] [ CPU TIME: 2123.757620 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.859830 s ] [ CPU TIME: 2123.812867 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.860194 s ] [ CPU TIME: 2123.838452 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) 0.2817668020725250E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -294.8847251100 0.040917 0.237E-01
2 -294.9412239641 0.047080 0.236E-02
3 -294.9422537537 0.045330 0.960E-04
4 -294.9423725382 0.045661 0.299E-05
5 -294.9423777208 0.045562 0.128E-06
6 -294.9423779392 0.045567 0.441E-08
7 -294.9423779465 0.045572 0.146E-09
8 -294.9423779468 0.045572 0.434E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.443714 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.054334 s ] [ CPU TIME: 2137.536755 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.443714 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.054726 s ] [ CPU TIME: 2137.565013 s ] <<<<< ..
* Energy of state 1 -294.9423779468084
* S^2 of state 1 0.4557200034796093E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.443829 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.232596 s ] [ CPU TIME: 2185.664194 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.443829 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.233004 s ] [ CPU TIME: 2185.693319 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 67
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.9423779468084
.. >>>>> [ RES MEM : 1.443829 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.242846 s ] [ CPU TIME: 2186.390253 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.443829 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.243241 s ] [ CPU TIME: 2186.418510 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 67
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1864174604415893E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5449593198 0.424E-03 2.2536275157 0.1753540742 2.2189
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.443108 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.858249 s ] [ CPU TIME: 2365.803177 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.443108 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.858637 s ] [ CPU TIME: 2365.830689 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 67
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3892575482591123
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.94237795
# PT2 -0.60231217 0.00041552
# rPT2 -0.51248790 0.00035355
#
# E+PT2 -295.54469012 0.00041552
# E+rPT2 -295.45486585 0.00035355
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.557200034796093E-002
E = -294.942377946808
Variance = 2.25290354184862
PT norm = 0.418653804549039
PT2 = -0.602312169137929
rPT2 = -0.512487898540457
E+PT2 = -295.544690115946 +/- 4.155171726135522E-004
E+rPT2 = -295.454865845349 +/- 3.535500916492806E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.57795189466
Vee = 313.042692085166
Vecp = 0.000000000000000E+000
T = 294.735207051733
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5617 -295.54329785
-0.6027 -295.54850534
-0.6356 -295.55422032
-0.6641 -295.55970023
-0.6847 -295.57413994
-0.7056 -295.58435812
-0.7261 -295.59075193
=========== ===================
* Number of unique alpha determinants 597
* Number of unique beta determinants 597
.. >>>>> [ RES MEM : 1.443375 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.490038 s ] [ CPU TIME: 2397.700121 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) 0.5283288657665253E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -294.9424287301 0.045654 0.261E-01
2 -295.0106848841 0.047944 0.228E-02
3 -295.0118511099 0.046025 0.109E-03
4 -295.0119994103 0.046290 0.367E-05
5 -295.0120065305 0.046205 0.215E-06
6 -295.0120069388 0.046190 0.104E-07
7 -295.0120069594 0.046190 0.349E-09
8 -295.0120069601 0.046190 0.114E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.446373 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.531500 s ] [ CPU TIME: 2400.636398 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.446373 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.531891 s ] [ CPU TIME: 2400.664519 s ] <<<<< ..
* Energy of state 1 -295.0120069600547
* S^2 of state 1 0.4619039094333118E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.446423 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.660989 s ] [ CPU TIME: 2437.846056 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.446423 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.661346 s ] [ CPU TIME: 2437.873198 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 86
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0120069600547
.. >>>>> [ RES MEM : 1.446449 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.668827 s ] [ CPU TIME: 2438.407794 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.446449 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.669217 s ] [ CPU TIME: 2438.436010 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 86
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3250525593757629E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5308251965 0.586E-03 2.0676707768 0.1407778115 3.6576
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.462296 GB ] [ VIRT MEM : 8.022213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.806191 s ] [ CPU TIME: 2728.363775 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.462296 GB ] [ VIRT MEM : 8.022213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.806585 s ] [ CPU TIME: 2728.392039 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 86
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4656842706306598
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.01200696
# PT2 -0.51867980 0.00071362
# rPT2 -0.45466433 0.00062555
#
# E+PT2 -295.53068676 0.00071362
# E+rPT2 -295.46667129 0.00062555
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.619039094333118E-002
E = -295.012006960055
Variance = 2.06581050326643
PT norm = 0.375229536840124
PT2 = -0.518679797696535
rPT2 = -0.454664330591774
E+PT2 = -295.530686757751 +/- 7.136218097104733E-004
E+rPT2 = -295.466671290646 +/- 6.255465970501008E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.66016496342
Vee = 312.983494629187
Vecp = 0.000000000000000E+000
T = 294.806988563227
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5125 -295.55949702
-0.5617 -295.55282179
-0.6027 -295.55254623
-0.6356 -295.55476539
-0.6641 -295.55786201
-0.6847 -295.56693868
-0.7056 -295.57423834
=========== ===================
* Number of unique alpha determinants 1054
* Number of unique beta determinants 1054
.. >>>>> [ RES MEM : 1.462360 GB ] [ VIRT MEM : 8.022213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.333186 s ] [ CPU TIME: 2753.620029 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) 0.1002841815352440E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.0120110597 0.046190 0.257E-01
2 -295.0869969693 0.047511 0.218E-02
3 -295.0882532415 0.045679 0.102E-03
4 -295.0884113645 0.045995 0.421E-05
5 -295.0884192331 0.045962 0.257E-06
6 -295.0884197098 0.045957 0.107E-07
7 -295.0884197315 0.045958 0.353E-09
8 -295.0884197322 0.045958 0.133E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.467236 GB ] [ VIRT MEM : 8.022213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.402878 s ] [ CPU TIME: 2758.625404 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.465981 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.403495 s ] [ CPU TIME: 2758.670079 s ] <<<<< ..
* Energy of state 1 -295.0884197322420
* S^2 of state 1 0.4595827267529140E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.465981 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.235260 s ] [ CPU TIME: 2798.633862 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.465981 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.235660 s ] [ CPU TIME: 2798.662994 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0884197322420
.. >>>>> [ RES MEM : 1.466949 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.242419 s ] [ CPU TIME: 2799.147675 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.466949 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.242811 s ] [ CPU TIME: 2799.176211 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6023156046867371E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5208208646 0.158E-02 1.8503287142 0.1088642348 6.6243
13 -295.5215596493 0.301E-03 1.8512226897 0.1091051719 7.7262
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.512894 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.429581 s ] [ CPU TIME: 3375.100605 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.512894 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.429991 s ] [ CPU TIME: 3375.130472 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5475816517893591
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.08841973
# PT2 -0.43313992 0.00030149
# rPT2 -0.39053097 0.00027183
#
# E+PT2 -295.52155965 0.00030149
# E+rPT2 -295.47895070 0.00027183
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.595827267529140E-002
E = -295.088419732242
Variance = 1.85122268968557
PT norm = 0.330310720284065
PT2 = -0.433139917057547
rPT2 = -0.390530968584372
E+PT2 = -295.521559649299 +/- 3.014915039586612E-004
E+rPT2 = -295.478950700826 +/- 2.718331061722297E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.63246132206
Vee = 312.858883948359
Vecp = 0.000000000000000E+000
T = 294.827482830504
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4547 -295.55372442
-0.5125 -295.55615464
-0.5617 -295.55381988
-0.6027 -295.55344192
-0.6356 -295.55459499
-0.6641 -295.55652563
-0.6847 -295.56245412
=========== ===================
* Number of unique alpha determinants 1848
* Number of unique beta determinants 1848
.. >>>>> [ RES MEM : 1.513626 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.492636 s ] [ CPU TIME: 3379.577116 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) 0.1916417852044106E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.0884341100 0.045948 0.242E-01
2 -295.1671033796 0.038293 0.158E-02
3 -295.1682565911 0.036570 0.103E-03
4 -295.1684215618 0.036649 0.332E-05
5 -295.1684283432 0.036612 0.237E-06
6 -295.1684287774 0.036599 0.104E-07
7 -295.1684288011 0.036600 0.398E-09
8 -295.1684288020 0.036601 0.144E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.526039 GB ] [ VIRT MEM : 8.065117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.630836 s ] [ CPU TIME: 3389.502336 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.521992 GB ] [ VIRT MEM : 8.058228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.631879 s ] [ CPU TIME: 3389.577651 s ] <<<<< ..
* Energy of state 1 -295.1684288019803
* S^2 of state 1 0.3660102144893088E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.521996 GB ] [ VIRT MEM : 8.058228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.920921 s ] [ CPU TIME: 3402.677964 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.521996 GB ] [ VIRT MEM : 8.058228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.921335 s ] [ CPU TIME: 3402.708451 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -295.1684288019803
.. >>>>> [ RES MEM : 1.517021 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.930746 s ] [ CPU TIME: 3403.383698 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.517021 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.931125 s ] [ CPU TIME: 3403.411108 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10623
* Number of fragmented tasks 383
* Number of threads for PT2 72
* Memory (Gb) 0.1157201111316681
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5203590106 0.172E-02 1.6268825898 0.0817703898 6.4980
9 -295.5191799278 0.510E-03 1.6186016888 0.0815937924 8.1417
12 -295.5192028968 0.415E-03 1.6185022297 0.0816060246 9.2623
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.648212 GB ] [ VIRT MEM : 8.171215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.491926 s ] [ CPU TIME: 4081.026786 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.648212 GB ] [ VIRT MEM : 8.171215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.492338 s ] [ CPU TIME: 4081.056825 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 0.6302044768304227
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.16842880
# PT2 -0.35077409 0.00041526
# rPT2 -0.32430856 0.00038393
#
# E+PT2 -295.51920290 0.00041526
# E+rPT2 -295.49273736 0.00038393
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.660102144893088E-002
E = -295.168428801980
Variance = 1.61850222970150
PT norm = 0.285667682058659
PT2 = -0.350774094809881
rPT2 = -0.324308562305241
E+PT2 = -295.519202896790 +/- 4.152623428037841E-004
E+rPT2 = -295.492737364286 +/- 3.839312405529657E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.66599078010
Vee = 312.763535889005
Vecp = 0.000000000000000E+000
T = 294.876351278163
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3905 -295.56025429
-0.4547 -295.55742225
-0.5125 -295.55751763
-0.5617 -295.55587703
-0.6027 -295.55528399
-0.6356 -295.55575609
-0.6641 -295.55687793
=========== ===================
* Number of unique alpha determinants 3233
* Number of unique beta determinants 3233
.. >>>>> [ RES MEM : 1.648083 GB ] [ VIRT MEM : 8.171215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.604404 s ] [ CPU TIME: 4088.935726 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) 0.3683600574731827E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.1684318653 0.036598 0.208E-01
2 -295.2434999930 0.025889 0.113E-02
3 -295.2446291223 0.024809 0.121E-03
4 -295.2447983369 0.024920 0.413E-05
5 -295.2448066851 0.024906 0.306E-06
6 -295.2448072935 0.024901 0.149E-07
7 -295.2448073283 0.024901 0.741E-09
8 -295.2448073300 0.024901 0.343E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.665310 GB ] [ VIRT MEM : 8.195007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.960764 s ] [ CPU TIME: 4114.529376 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.657188 GB ] [ VIRT MEM : 8.181137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.962427 s ] [ CPU TIME: 4114.649295 s ] <<<<< ..
* Energy of state 1 -295.2448073299857
* S^2 of state 1 0.2490145649451981E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.652378 GB ] [ VIRT MEM : 8.173775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.385798 s ] [ CPU TIME: 4133.451649 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.652378 GB ] [ VIRT MEM : 8.173775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.386250 s ] [ CPU TIME: 4133.484360 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -295.2448073299857
.. >>>>> [ RES MEM : 1.652424 GB ] [ VIRT MEM : 8.173775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.397461 s ] [ CPU TIME: 4134.289028 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.652424 GB ] [ VIRT MEM : 8.173775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.397886 s ] [ CPU TIME: 4134.319926 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21352
* Number of fragmented tasks 436
* Number of threads for PT2 72
* Memory (Gb) 0.2266604363918304
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5216230831 0.124E-02 1.3840561824 0.0592843284 8.4916
8 -295.5216617516 0.716E-03 1.3850912322 0.0592804150 10.0107
10 -295.5215164915 0.529E-03 1.3826795846 0.0593014443 11.1985
12 -295.5216971149 0.500E-03 1.3843498560 0.0593274927 13.4417
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.860241 GB ] [ VIRT MEM : 8.355118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.356849 s ] [ CPU TIME: 5127.725162 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.860241 GB ] [ VIRT MEM : 8.355118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.357290 s ] [ CPU TIME: 5127.756810 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 0.7062720730146386
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.24480733
# PT2 -0.27715054 0.00053370
# rPT2 -0.26161836 0.00050379
#
# E+PT2 -295.52195787 0.00053370
# E+rPT2 -295.50642569 0.00050379
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.490145649451981E-002
E = -295.244807329986
Variance = 1.38617306895869
PT norm = 0.243658849811985
PT2 = -0.277150544055247
rPT2 = -0.261618357629494
E+PT2 = -295.521957874041 +/- 5.337005605079596E-004
E+rPT2 = -295.506425687615 +/- 5.037906910195348E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.66289861640
Vee = 312.656659530033
Vecp = 0.000000000000000E+000
T = 294.903756945428
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3243 -295.56354971
-0.3905 -295.56205992
-0.4547 -295.55994919
-0.5125 -295.55938623
-0.5617 -295.55801577
-0.6027 -295.55732305
-0.6356 -295.55740917
=========== ===================
* Number of unique alpha determinants 5884
* Number of unique beta determinants 5885
.. >>>>> [ RES MEM : 1.861374 GB ] [ VIRT MEM : 8.355118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.538336 s ] [ CPU TIME: 5140.574389 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) 0.7183106988668442E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.2448106394 0.024905 0.158E-01
2 -295.3068101637 0.013517 0.685E-03
3 -295.3078038240 0.012925 0.121E-03
4 -295.3079477827 0.012967 0.402E-05
5 -295.3079567628 0.012962 0.303E-06
6 -295.3079573972 0.012957 0.164E-07
7 -295.3079574375 0.012955 0.875E-09
8 -295.3079574398 0.012956 0.396E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.898239 GB ] [ VIRT MEM : 8.406399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.596376 s ] [ CPU TIME: 5216.563967 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.881947 GB ] [ VIRT MEM : 8.378559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.599120 s ] [ CPU TIME: 5216.761446 s ] <<<<< ..
* Energy of state 1 -295.3079574397551
* S^2 of state 1 0.1295560906561583E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.867348 GB ] [ VIRT MEM : 8.360809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.424990 s ] [ CPU TIME: 5256.317077 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.867348 GB ] [ VIRT MEM : 8.360809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.425478 s ] [ CPU TIME: 5256.352505 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -295.3079574397551
.. >>>>> [ RES MEM : 1.866970 GB ] [ VIRT MEM : 8.360809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.440321 s ] [ CPU TIME: 5257.417935 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.866970 GB ] [ VIRT MEM : 8.360809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.440812 s ] [ CPU TIME: 5257.453577 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 51300
* Number of fragmented tasks 8783
* Number of threads for PT2 72
* Memory (Gb) 0.4485410869121552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5265799236 0.870E-03 1.1813518421 0.0432395869 9.9246
6 -295.5259534828 0.854E-03 1.1747195473 0.0431949859 11.8765
8 -295.5258513413 0.930E-03 1.1743066645 0.0431642204 14.4186
10 -295.5262915909 0.772E-03 1.1769735112 0.0432250110 16.2856
12 -295.5267689107 0.735E-03 1.1803813903 0.0433012587 18.3785
14 -295.5265661966 0.665E-03 1.1794868767 0.0432555856 19.9151
17 -295.5265585652 0.550E-03 1.1792815738 0.0432549388 21.7114
19 -295.5260588891 0.498E-03 1.1772536964 0.0431407595 24.0987
21 -295.5260176208 0.505E-03 1.1774167381 0.0431188643 25.4546
23 -295.5259493913 0.455E-03 1.1772901633 0.0431005820 27.0366
25 -295.5260268460 0.405E-03 1.1781251805 0.0431039008 28.3946
27 -295.5259393863 0.380E-03 1.1772801489 0.0431001232 30.0360
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.168755 GB ] [ VIRT MEM : 8.612610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.613983 s ] [ CPU TIME: 7478.400369 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.168755 GB ] [ VIRT MEM : 8.612610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.614477 s ] [ CPU TIME: 7478.436151 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 0.7681147435433783
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.30795744
# PT2 -0.21797917 0.00036599
# rPT2 -0.20897178 0.00035087
#
# E+PT2 -295.52593661 0.00036599
# E+rPT2 -295.51692922 0.00035087
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.295560906561583E-002
E = -295.307957439755
Variance = 1.17717682718366
PT norm = 0.207613522635184
PT2 = -0.217979169588381
rPT2 = -0.208971780610093
E+PT2 = -295.525936609343 +/- 3.659925827179827E-004
E+rPT2 = -295.516929220365 +/- 3.508689469965779E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.65281041969
Vee = 312.557795171239
Vecp = 0.000000000000000E+000
T = 294.929382997742
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2616 -295.55862124
-0.3243 -295.56101239
-0.3905 -295.56106558
-0.4547 -295.56001895
-0.5125 -295.55963600
-0.5617 -295.55866597
-0.6027 -295.55810473
=========== ===================
* Number of unique alpha determinants 11648
* Number of unique beta determinants 11640
.. >>>>> [ RES MEM : 2.174969 GB ] [ VIRT MEM : 8.612610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.065532 s ] [ CPU TIME: 7510.748503 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) 0.1431771554052830
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3079589216 0.012954 0.957E-02
2 -295.3482388791 0.006078 0.330E-03
3 -295.3490525597 0.005827 0.397E-04
4 -295.3491160883 0.005857 0.423E-05
5 -295.3491234309 0.005865 0.857E-06
6 -295.3491246179 0.005868 0.726E-07
7 -295.3491247802 0.005870 0.641E-08
8 -295.3491247949 0.005871 0.399E-09
9 -295.3491247960 0.005871 0.225E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.265121 GB ] [ VIRT MEM : 8.720020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.613174 s ] [ CPU TIME: 7765.535539 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.228535 GB ] [ VIRT MEM : 8.664349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.618716 s ] [ CPU TIME: 7765.933840 s ] <<<<< ..
* Energy of state 1 -295.3491247959910
* S^2 of state 1 0.5870875879596198E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.197948 GB ] [ VIRT MEM : 8.629150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.868824 s ] [ CPU TIME: 7824.726774 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.197948 GB ] [ VIRT MEM : 8.629150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.869438 s ] [ CPU TIME: 7824.771056 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -295.3491247959910
.. >>>>> [ RES MEM : 2.208221 GB ] [ VIRT MEM : 8.638939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.898502 s ] [ CPU TIME: 7826.858045 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.208221 GB ] [ VIRT MEM : 8.638939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.899090 s ] [ CPU TIME: 7826.900478 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 107892
* Number of fragmented tasks 11279
* Number of threads for PT2 72
* Memory (Gb) 0.8923023879528046
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5289131645 0.994E-03 1.0320886843 0.0333842408 14.7418
4 -295.5302484115 0.172E-02 1.0384502946 0.0336601508 17.4102
5 -295.5301134055 0.134E-02 1.0357002612 0.0336841598 18.4295
6 -295.5304712204 0.982E-03 1.0382758666 0.0337318300 20.0405
7 -295.5306938206 0.920E-03 1.0392942853 0.0337657424 22.1886
8 -295.5303474189 0.869E-03 1.0362528868 0.0337320055 24.6857
9 -295.5305885068 0.852E-03 1.0374912901 0.0337827705 26.4657
10 -295.5307644829 0.755E-03 1.0383407246 0.0338163437 27.7985
12 -295.5310449674 0.622E-03 1.0412637765 0.0338357480 30.5911
13 -295.5308431720 0.607E-03 1.0411642042 0.0337765869 31.6154
14 -295.5307012956 0.579E-03 1.0398630765 0.0337654288 33.4945
17 -295.5310337013 0.526E-03 1.0418749918 0.0338165577 36.5374
18 -295.5310055079 0.497E-03 1.0418557133 0.0338127488 38.2976
19 -295.5312493877 0.441E-03 1.0433946279 0.0338524653 39.7644
20 -295.5310711522 0.455E-03 1.0422833898 0.0338284938 41.4275
22 -295.5310949723 0.365E-03 1.0421288604 0.0338425895 43.3400
23 -295.5312003320 0.365E-03 1.0430066352 0.0338536317 44.4070
25 -295.5311904460 0.345E-03 1.0426004115 0.0338559739 47.7324
27 -295.5312817862 0.354E-03 1.0445262405 0.0338351314 49.5465
28 -295.5313230059 0.344E-03 1.0447792055 0.0338412363 51.8562
30 -295.5311010327 0.366E-03 1.0430111104 0.0338129265 55.8604
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.985580 GB ] [ VIRT MEM : 9.249786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.084667 s ] [ CPU TIME: 11832.890604 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.985580 GB ] [ VIRT MEM : 9.249786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.085255 s ] [ CPU TIME: 11832.932675 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 0.8064403280838160
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.34912480
# PT2 -0.18197624 0.00036647
# rPT2 -0.17602434 0.00035449
#
# E+PT2 -295.53110103 0.00036647
# E+rPT2 -295.52514913 0.00035449
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 5.870875879596198E-003
E = -295.349124795991
Variance = 1.04301111036849
PT norm = 0.183882915148775
PT2 = -0.181976236723867
rPT2 = -0.176024338700075
E+PT2 = -295.531101032715 +/- 3.664717194013072E-004
E+rPT2 = -295.525149134691 +/- 3.544855263590251E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.64130292107
Vee = 312.487206741622
Vecp = 0.000000000000000E+000
T = 294.947296572505
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2090 -295.56906468
-0.2616 -295.56293187
-0.3243 -295.56270918
-0.3905 -295.56223365
-0.4547 -295.56122012
-0.5125 -295.56073360
-0.5617 -295.55986406
=========== ===================
* Number of unique beta determinants 23826
* Number of unique alpha determinants 23840
.. >>>>> [ RES MEM : 2.974590 GB ] [ VIRT MEM : 9.236744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.414338 s ] [ CPU TIME: 11927.802959 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) 0.2878367938101292
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3491250285 0.005871 0.478E-02
2 -295.3694321771 0.003939 0.542E-03
3 -295.3702343804 0.003995 0.925E-04
4 -295.3704237192 0.004110 0.258E-04
5 -295.3704730427 0.004156 0.233E-05
6 -295.3704790799 0.004184 0.201E-06
7 -295.3704796159 0.004187 0.269E-07
8 -295.3704796766 0.004189 0.318E-08
9 -295.3704796841 0.004189 0.297E-09
10 -295.3704796849 0.004189 0.367E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.165081 GB ] [ VIRT MEM : 9.460411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.780367 s ] [ CPU TIME: 12810.294244 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.084702 GB ] [ VIRT MEM : 9.349564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.791504 s ] [ CPU TIME: 12811.094360 s ] <<<<< ..
* Energy of state 1 -295.3704796849160
* S^2 of state 1 0.4189010005325552E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.015533 GB ] [ VIRT MEM : 9.275829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.979069 s ] [ CPU TIME: 12874.951633 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.015533 GB ] [ VIRT MEM : 9.275829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.979845 s ] [ CPU TIME: 12875.007918 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -295.3704796849160
.. >>>>> [ RES MEM : 3.028297 GB ] [ VIRT MEM : 9.290371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.038830 s ] [ CPU TIME: 12879.243502 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.028297 GB ] [ VIRT MEM : 9.290371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.039625 s ] [ CPU TIME: 12879.300795 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 210183
* Number of fragmented tasks 12865
* Number of threads for PT2 72
* Memory (Gb) 1.779824990034103
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5349680191 0.294E-02 0.9774268496 0.0293518277 25.3738
4 -295.5348928607 0.195E-02 0.9773472937 0.0293448565 30.7098
5 -295.5336401506 0.200E-02 0.9665366056 0.0292083857 33.1604
6 -295.5337124546 0.151E-02 0.9669195377 0.0292151788 35.9992
7 -295.5336879863 0.126E-02 0.9642499813 0.0292810685 39.5122
8 -295.5336667175 0.109E-02 0.9643915111 0.0292609204 43.3882
9 -295.5335269156 0.993E-03 0.9630749743 0.0292563369 45.5676
10 -295.5334815695 0.886E-03 0.9621154888 0.0292810869 51.4682
12 -295.5341970649 0.995E-03 0.9664966933 0.0293952951 54.2482
14 -295.5341063916 0.895E-03 0.9663203237 0.0293632882 56.8383
15 -295.5345495104 0.873E-03 0.9690434428 0.0294342326 64.0255
20 -295.5339142587 0.673E-03 0.9660580964 0.0293020929 67.8469
22 -295.5340030918 0.655E-03 0.9667059107 0.0293149211 68.9780
23 -295.5340184175 0.626E-03 0.9666069849 0.0293236270 71.9064
24 -295.5340119727 0.571E-03 0.9664885331 0.0293291565 74.8762
25 -295.5341842864 0.575E-03 0.9677090886 0.0293547303 78.4578
27 -295.5340865312 0.535E-03 0.9678860568 0.0293156704 82.3451
29 -295.5340515106 0.500E-03 0.9673126695 0.0293156480 86.1412
30 -295.5338326033 0.516E-03 0.9663320432 0.0292651455 90.2354
32 -295.5339001956 0.495E-03 0.9665678842 0.0292765456 92.0782
33 -295.5338909750 0.475E-03 0.9666820762 0.0292703725 93.1655
34 -295.5338246271 0.465E-03 0.9663607673 0.0292566241 95.7193
35 -295.5339382808 0.451E-03 0.9671837152 0.0292725977 98.9465
36 -295.5340471503 0.452E-03 0.9681040100 0.0292862937 100.3533
38 -295.5340141005 0.437E-03 0.9681896167 0.0292750796 102.1283
39 -295.5339996560 0.426E-03 0.9682433709 0.0292697372 107.8368
43 -295.5339405919 0.379E-03 0.9672936009 0.0292760064 115.7024
45 -295.5339439224 0.350E-03 0.9675762680 0.0292696795 116.7473
47 -295.5339146906 0.334E-03 0.9673614290 0.0292649636 119.1732
49 -295.5338129329 0.341E-03 0.9665604713 0.0292525785 121.6604
50 -295.5337809222 0.330E-03 0.9660695078 0.0292544062 123.4309
53 -295.5338860459 0.324E-03 0.9668927366 0.0292673866 127.3502
55 -295.5338041610 0.323E-03 0.9664971762 0.0292521101 128.5033
56 -295.5338408664 0.319E-03 0.9670238289 0.0292506567 129.5186
58 -295.5338383514 0.306E-03 0.9671041095 0.0292485028 132.7721
61 -295.5340214771 0.312E-03 0.9681870265 0.0292800820 136.8886
63 -295.5340207621 0.302E-03 0.9683585772 0.0292760881 142.6074
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.591286 GB ] [ VIRT MEM : 9.640957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.211758 s ] [ CPU TIME: 23100.567344 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.591286 GB ] [ VIRT MEM : 9.640957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.212555 s ] [ CPU TIME: 23100.624108 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 0.8259711047738715
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.37047968
# PT2 -0.16368136 0.00029177
# rPT2 -0.15902006 0.00028346
#
# E+PT2 -295.53416105 0.00029177
# E+rPT2 -295.52949975 0.00028346
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.189010005325552E-003
E = -295.370479684916
Variance = 0.968879561185451
PT norm = 0.171209306448117
PT2 = -0.163681360507808
rPT2 = -0.159020064726282
E+PT2 = -295.534161045424 +/- 2.917671651032293E-004
E+rPT2 = -295.529499749642 +/- 2.834582589964846E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.64632000422
Vee = 312.450914439332
Vecp = 0.000000000000000E+000
T = 294.967251069023
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1760 -295.57018570
-0.2090 -295.56944055
-0.2616 -295.56469015
-0.3243 -295.56386269
-0.3905 -295.56317734
-0.4547 -295.56218074
-0.5125 -295.56164484
=========== ===================
* Number of unique beta determinants 47257
* Number of unique alpha determinants 46518
.. >>>>> [ RES MEM : 3.547165 GB ] [ VIRT MEM : 9.593193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.439173 s ] [ CPU TIME: 23331.873346 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) 0.5742994025349617
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3704797325 0.004189 0.244E-02
2 -295.3812013647 0.004530 0.498E-03
3 -295.3818433748 0.004867 0.118E-03
4 -295.3821296815 0.005297 0.413E-04
5 -295.3822296265 0.005537 0.325E-05
6 -295.3822385290 0.005609 0.486E-06
7 -295.3822397157 0.005617 0.777E-07
8 -295.3822398994 0.005614 0.126E-07
9 -295.3822399311 0.005610 0.166E-08
10 -295.3822399354 0.005608 0.231E-09
11 -295.3822399360 0.005607 0.337E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.692356 GB ] [ VIRT MEM : 9.783028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.328651 s ] [ CPU TIME: 25556.615108 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.370068 GB ] [ VIRT MEM : 9.415340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.385210 s ] [ CPU TIME: 25560.674662 s ] <<<<< ..
* Energy of state 1 -295.3822399360112
* S^2 of state 1 0.5607441562818768E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.373211 GB ] [ VIRT MEM : 9.415340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.878119 s ] [ CPU TIME: 25650.867903 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 3.373211 GB ] [ VIRT MEM : 9.415340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.879295 s ] [ CPU TIME: 25650.952740 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -295.3822399360112
.. >>>>> [ RES MEM : 3.412231 GB ] [ VIRT MEM : 9.455387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393.010599 s ] [ CPU TIME: 25660.382530 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 3.412231 GB ] [ VIRT MEM : 9.455387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393.011750 s ] [ CPU TIME: 25660.465507 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 401726
* Number of fragmented tasks 14165
* Number of threads for PT2 72
* Memory (Gb) 3.554870140030980
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5380012322 0.263E-02 0.9430316541 0.0271390127 54.7267
5 -295.5367176548 0.176E-02 0.9360855317 0.0269145809 60.9317
6 -295.5381054644 0.201E-02 0.9425454496 0.0272213628 64.5676
7 -295.5382419739 0.170E-02 0.9425652213 0.0272762135 71.0676
10 -295.5367788155 0.141E-02 0.9350853200 0.0270073306 78.2708
13 -295.5364676951 0.113E-02 0.9330311637 0.0269557779 86.2678
14 -295.5365906440 0.105E-02 0.9340306515 0.0269729241 94.5075
15 -295.5364639989 0.946E-03 0.9327393589 0.0269640192 97.5226
17 -295.5362275404 0.932E-03 0.9308235884 0.0269339769 99.8536
18 -295.5364796828 0.915E-03 0.9327765899 0.0269650032 103.8906
21 -295.5362907879 0.777E-03 0.9323383281 0.0269125179 110.0598
24 -295.5364804811 0.680E-03 0.9333133370 0.0269550497 112.1766
25 -295.5365528951 0.656E-03 0.9336993305 0.0269684591 121.1151
27 -295.5364994429 0.654E-03 0.9328978590 0.0269720833 124.7757
28 -295.5365443922 0.623E-03 0.9329190254 0.0269868861 133.3615
29 -295.5365580633 0.602E-03 0.9329529429 0.0269913859 137.4170
32 -295.5366983335 0.550E-03 0.9335587161 0.0270255416 139.6375
33 -295.5367286193 0.534E-03 0.9336407857 0.0270330589 142.9125
34 -295.5367443385 0.517E-03 0.9334181373 0.0270433508 151.1155
37 -295.5367507970 0.498E-03 0.9342967891 0.0270237097 157.7435
39 -295.5367857677 0.471E-03 0.9346412768 0.0270239050 162.3271
43 -295.5364873008 0.479E-03 0.9324915409 0.0269807793 171.9195
44 -295.5364133882 0.473E-03 0.9319448337 0.0269710907 177.6655
47 -295.5365160218 0.455E-03 0.9324766896 0.0269889025 179.5887
48 -295.5364988054 0.446E-03 0.9324744239 0.0269843292 183.2626
50 -295.5366076916 0.435E-03 0.9331257037 0.0270032006 185.7965
52 -295.5366836238 0.422E-03 0.9338760286 0.0270063219 193.2976
54 -295.5366217000 0.409E-03 0.9331886685 0.0270021649 194.3943
55 -295.5365694826 0.390E-03 0.9329041060 0.0269945337 197.1486
58 -295.5366175672 0.373E-03 0.9332901010 0.0270020908 204.2266
61 -295.5364169394 0.379E-03 0.9319719924 0.0269710788 206.0936
62 -295.5364412612 0.372E-03 0.9322052081 0.0269731239 209.4019
63 -295.5364206842 0.367E-03 0.9321025107 0.0269687609 214.6237
71 -295.5363320962 0.342E-03 0.9318292054 0.0269467869 216.0045
73 -295.5364638522 0.346E-03 0.9327066445 0.0269667388 219.8685
74 -295.5364512906 0.341E-03 0.9326056661 0.0269654220 221.0165
75 -295.5363198225 0.347E-03 0.9315333405 0.0269502834 226.6685
76 -295.5362882619 0.344E-03 0.9315052590 0.0269405253 229.3976
78 -295.5362703541 0.336E-03 0.9314665160 0.0269351716 231.7840
80 -295.5362308888 0.334E-03 0.9314566228 0.0269220973 237.9656
83 -295.5363399032 0.331E-03 0.9320960280 0.0269412334 242.8746
86 -295.5363098574 0.321E-03 0.9316580302 0.0269424135 245.0125
87 -295.5363708990 0.324E-03 0.9320267954 0.0269532589 248.0261
89 -295.5363235254 0.318E-03 0.9316415368 0.0269474943 250.3808
95 -295.5362780649 0.299E-03 0.9315144041 0.0269358239 253.0746
96 -295.5362976675 0.297E-03 0.9314989372 0.0269429516 257.1912
97 -295.5363028056 0.294E-03 0.9314702982 0.0269453018 263.3729
98 -295.5362540212 0.292E-03 0.9311874823 0.0269359028 265.9370
100 -295.5362044842 0.289E-03 0.9309408793 0.0269270760 269.2144
105 -295.5361310263 0.293E-03 0.9301433182 0.0269225772 274.9469
109 -295.5361015204 0.284E-03 0.9298844371 0.0269202575 278.1818
110 -295.5361112467 0.281E-03 0.9301000356 0.0269183716 279.7251
114 -295.5361050212 0.278E-03 0.9302286248 0.0269139126 283.6746
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.910500 GB ] [ VIRT MEM : 9.625687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 677.830441 s ] [ CPU TIME: 46011.753585 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 3.910500 GB ] [ VIRT MEM : 9.625687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 677.831604 s ] [ CPU TIME: 46011.836425 s ] <<<<< ..
* Number of selectors 327678
* 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 0.8364861899315912
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.38223994
# PT2 -0.15386509 0.00027774
# rPT2 -0.14983251 0.00027047
#
# E+PT2 -295.53610502 0.00027774
# E+rPT2 -295.53207244 0.00027047
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 5.607441562818768E-003
E = -295.382239936011
Variance = 0.930228624791178
PT norm = 0.164054602372278
PT2 = -0.153865085213448
rPT2 = -0.149832506241879
E+PT2 = -295.536105021225 +/- 2.777446173551428E-004
E+rPT2 = -295.532072442253 +/- 2.704653369267145E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.66185532513
Vee = 312.430358191077
Vecp = 0.000000000000000E+000
T = 294.991582387093
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1590 -295.57402842
-0.1760 -295.57145788
-0.2090 -295.57010568
-0.2616 -295.56584519
-0.3243 -295.56474575
-0.3905 -295.56394402
-0.4547 -295.56295478
=========== ===================
* Number of unique beta determinants 90869
* Number of unique alpha determinants 90432
.. >>>>> [ RES MEM : 4.131939 GB ] [ VIRT MEM : 9.839108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 685.165092 s ] [ CPU TIME: 46535.722144 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) 1.137706331908703
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3822399393 0.005607 0.134E-02
2 -295.3884185793 0.006260 0.156E-03
3 -295.3886217521 0.006464 0.335E-04
4 -295.3886962503 0.006745 0.938E-05
5 -295.3887238250 0.006978 0.165E-05
6 -295.3887286735 0.007055 0.249E-06
7 -295.3887294657 0.007080 0.582E-07
8 -295.3887296019 0.007084 0.835E-08
9 -295.3887296256 0.007084 0.154E-08
10 -295.3887296293 0.007083 0.215E-09
11 -295.3887296298 0.007083 0.318E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.771759 GB ] [ VIRT MEM : 10.567642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.131110 s ] [ CPU TIME: 51812.450182 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.127296 GB ] [ VIRT MEM : 9.833744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.210642 s ] [ CPU TIME: 51818.027421 s ] <<<<< ..
* Energy of state 1 -295.3887296298085
* S^2 of state 1 0.7082998059407502E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.131359 GB ] [ VIRT MEM : 9.833744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 771.112315 s ] [ CPU TIME: 51975.529085 s ] <<<<< ..
* Number of generators 655353
.. >>>>> [ RES MEM : 4.131359 GB ] [ VIRT MEM : 9.833744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 771.114283 s ] [ CPU TIME: 51975.670732 s ] <<<<< ..
* Number of selectors 655353
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -295.3887296298085
.. >>>>> [ RES MEM : 4.182384 GB ] [ VIRT MEM : 9.885536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 771.423487 s ] [ CPU TIME: 51997.878231 s ] <<<<< ..
* Number of generators 655353
.. >>>>> [ RES MEM : 4.182384 GB ] [ VIRT MEM : 9.885536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 771.425364 s ] [ CPU TIME: 51998.013463 s ] <<<<< ..
* Number of selectors 655353
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 796215
* Number of fragmented tasks 14928
* Number of threads for PT2 72
* Memory (Gb) 7.104997189007699
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5385491191 0.158E-02 0.9224334631 0.0257004961 82.8442
4 -295.5392994515 0.134E-02 0.9256861815 0.0258790024 94.9742
5 -295.5380820590 0.162E-02 0.9147205759 0.0257726675 104.9432
7 -295.5383359069 0.120E-02 0.9156987228 0.0258347264 118.3302
8 -295.5375967222 0.128E-02 0.9115378214 0.0256918212 122.2335
9 -295.5371043959 0.121E-02 0.9084181790 0.0256079598 132.6182
10 -295.5377037599 0.121E-02 0.9114965770 0.0257232392 139.3699
12 -295.5376843628 0.100E-02 0.9091064300 0.0257823645 143.7912
13 -295.5380583599 0.994E-03 0.9116509612 0.0258351476 146.0436
14 -295.5381062215 0.920E-03 0.9125993259 0.0258284141 153.8092
15 -295.5388036679 0.111E-02 0.9173059487 0.0259395897 160.6205
17 -295.5384633001 0.106E-02 0.9154938665 0.0258760448 168.5156
18 -295.5387700632 0.105E-02 0.9182890344 0.0259030612 172.9610
19 -295.5386025847 0.982E-03 0.9168751899 0.0258778850 180.9502
20 -295.5385954812 0.931E-03 0.9171876184 0.0258653019 190.7448
21 -295.5387578290 0.900E-03 0.9187838546 0.0258794732 192.4062
25 -295.5389997485 0.793E-03 0.9202629799 0.0259187988 201.8432
27 -295.5388366056 0.745E-03 0.9191011684 0.0258941237 217.8722
29 -295.5386336007 0.753E-03 0.9174967869 0.0258719592 222.1452
30 -295.5383991933 0.739E-03 0.9158272643 0.0258365474 235.5306
31 -295.5383683705 0.715E-03 0.9156168966 0.0258301042 237.1942
33 -295.5380699978 0.695E-03 0.9135553651 0.0257854554 246.8022
34 -295.5380735594 0.674E-03 0.9136351448 0.0257857738 248.2742
36 -295.5382910657 0.650E-03 0.9152715478 0.0258143362 256.4886
37 -295.5384392930 0.649E-03 0.9156972647 0.0258557347 263.2572
39 -295.5385474499 0.631E-03 0.9163067793 0.0258745203 264.6563
40 -295.5385737544 0.612E-03 0.9160329292 0.0258924101 270.8545
41 -295.5385948533 0.597E-03 0.9163833412 0.0258927149 273.8454
42 -295.5386176475 0.583E-03 0.9163806687 0.0259000197 274.8553
43 -295.5386059736 0.569E-03 0.9163517993 0.0258959499 281.8222
44 -295.5385877243 0.556E-03 0.9160789290 0.0258980342 283.7573
46 -295.5384815182 0.535E-03 0.9158862490 0.0258694328 288.3455
47 -295.5383538317 0.538E-03 0.9150930577 0.0258481897 297.8962
48 -295.5383993274 0.526E-03 0.9152608933 0.0258581992 299.0573
50 -295.5384594352 0.507E-03 0.9153508384 0.0258760238 310.4502
53 -295.5384349882 0.477E-03 0.9151765575 0.0258738045 314.6632
54 -295.5383791924 0.471E-03 0.9148319805 0.0258644225 315.6779
55 -295.5384147920 0.464E-03 0.9149864001 0.0258718513 327.9082
61 -295.5384762784 0.436E-03 0.9157205288 0.0258760875 338.7202
63 -295.5383666591 0.422E-03 0.9147064449 0.0258658714 342.8298
65 -295.5383188915 0.413E-03 0.9143904885 0.0258575656 350.9789
70 -295.5383536953 0.386E-03 0.9146764565 0.0258623129 357.5972
73 -295.5382244018 0.372E-03 0.9135447219 0.0258472286 362.5643
74 -295.5382435745 0.367E-03 0.9135399642 0.0258529335 374.1292
75 -295.5382559401 0.363E-03 0.9134576933 0.0258590025 377.8782
80 -295.5381172942 0.362E-03 0.9125021007 0.0258375293 382.2682
82 -295.5380881562 0.347E-03 0.9122564347 0.0258337357 391.8322
85 -295.5380291465 0.353E-03 0.9117384033 0.0258283326 402.7664
87 -295.5380379010 0.345E-03 0.9118533499 0.0258284475 406.3262
92 -295.5380017394 0.330E-03 0.9113751734 0.0258287336 417.8293
93 -295.5380522690 0.331E-03 0.9115809084 0.0258398026 420.0882
95 -295.5380623103 0.327E-03 0.9117495374 0.0258389486 421.2923
97 -295.5380050249 0.323E-03 0.9114358616 0.0258284280 424.2972
98 -295.5379857976 0.320E-03 0.9112924966 0.0258253379 435.3319
100 -295.5380022411 0.313E-03 0.9111858355 0.0258351944 436.4741
101 -295.5380361180 0.312E-03 0.9114079332 0.0258403242 440.6569
105 -295.5381703378 0.315E-03 0.9123593922 0.0258614186 449.7012
110 -295.5380828596 0.306E-03 0.9118713465 0.0258455834 452.7011
113 -295.5381309343 0.316E-03 0.9121227811 0.0258540245 456.9522
114 -295.5380991730 0.314E-03 0.9118762802 0.0258497486 468.1662
115 -295.5380110822 0.310E-03 0.9110230103 0.0258429630 472.9622
117 -295.5380009735 0.305E-03 0.9109773065 0.0258413255 485.2382
120 -295.5380013635 0.300E-03 0.9108152976 0.0258449457 488.9403
122 -295.5379841705 0.295E-03 0.9107250888 0.0258415697 497.4162
123 -295.5380078712 0.294E-03 0.9108751067 0.0258453174 500.0295
127 -295.5380201221 0.283E-03 0.9108631936 0.0258495376 503.9240
132 -295.5380065090 0.274E-03 0.9105968372 0.0258517522 507.2496
133 -295.5379790926 0.273E-03 0.9104808175 0.0258452296 508.5689
135 -295.5379541786 0.269E-03 0.9103032108 0.0258413283 514.8346
136 -295.5379639307 0.268E-03 0.9103580272 0.0258433746 520.0973
137 -295.5379536166 0.266E-03 0.9103051201 0.0258414287 523.0066
138 -295.5379253158 0.265E-03 0.9101460871 0.0258361569 528.6635
139 -295.5379222215 0.264E-03 0.9100849912 0.0258361975 539.6432
147 -295.5379109506 0.258E-03 0.9102351182 0.0258283497 544.3305
149 -295.5379688255 0.258E-03 0.9105727941 0.0258385364 546.6362
151 -295.5379853472 0.252E-03 0.9106541619 0.0258409987 553.9301
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.468468 GB ] [ VIRT MEM : 9.793919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1327.780228 s ] [ CPU TIME: 91727.436994 s ] <<<<< ..
* Number of generators 655353
.. >>>>> [ RES MEM : 4.468468 GB ] [ VIRT MEM : 9.793919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1327.782108 s ] [ CPU TIME: 91727.570374 s ] <<<<< ..
* Number of selectors 655353
* 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 0.8416088891939733
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.38872963
# PT2 -0.14923497 0.00025130
# rPT2 -0.14547636 0.00024497
#
# E+PT2 -295.53796460 0.00025130
# E+rPT2 -295.53420599 0.00024497
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 7.082998059407502E-003
E = -295.388729629808
Variance = 0.910572869883759
PT norm = 0.160737635100200
PT2 = -0.149234974425564
rPT2 = -0.145476361700921
E+PT2 = -295.537964604234 +/- 2.513026000743839E-004
E+rPT2 = -295.534205991509 +/- 2.449733253583786E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.67555619993
Vee = 312.420727400838
Vecp = 0.000000000000000E+000
T = 295.008424358333
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1498 -295.60545730
-0.1590 -295.58296906
-0.1760 -295.57536226
-0.2090 -295.57198149
-0.2616 -295.56734009
-0.3243 -295.56586938
-0.3905 -295.56489275
=========== ===================
* Number of unique beta determinants 181731
* Number of unique alpha determinants 184358
.. >>>>> [ RES MEM : 4.139526 GB ] [ VIRT MEM : 9.693619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1346.810813 s ] [ CPU TIME: 93067.179814 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) 2.283027973026037
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3887296301 0.007083 0.735E-03
2 -295.3921446988 0.007545 0.564E-04
3 -295.3922354735 0.007659 0.119E-04
4 -295.3922573831 0.007783 0.247E-05
5 -295.3922645598 0.007894 0.563E-06
6 -295.3922659640 0.007943 0.120E-06
7 -295.3922662528 0.007975 0.223E-07
8 -295.3922663194 0.007992 0.636E-08
9 -295.3922663368 0.008001 0.103E-08
10 -295.3922663396 0.008003 0.158E-09
11 -295.3922663400 0.008004 0.228E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.333260 GB ] [ VIRT MEM : 11.046139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1546.176185 s ] [ CPU TIME: 106644.346646 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.044373 GB ] [ VIRT MEM : 9.579819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1546.337524 s ] [ CPU TIME: 106650.911365 s ] <<<<< ..
* Energy of state 1 -295.3922663400498
* S^2 of state 1 0.8003749249338606E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.002197 GB ] [ VIRT MEM : 9.396420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1563.623240 s ] [ CPU TIME: 106914.277492 s ] <<<<< ..
* Number of generators 1310462
.. >>>>> [ RES MEM : 4.002197 GB ] [ VIRT MEM : 9.396420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1563.626634 s ] [ CPU TIME: 106914.518271 s ] <<<<< ..
* Number of selectors 1310462
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -295.3922663400498
.. >>>>> [ RES MEM : 4.151249 GB ] [ VIRT MEM : 9.547771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1564.442121 s ] [ CPU TIME: 106971.992933 s ] <<<<< ..
* Number of generators 1310462
.. >>>>> [ RES MEM : 4.151249 GB ] [ VIRT MEM : 9.547771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1564.445450 s ] [ CPU TIME: 106972.232311 s ] <<<<< ..
* Number of selectors 1310462
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1540405
* Number of fragmented tasks 15335
* Number of threads for PT2 72
* Memory (Gb) 14.20524475999176
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5378378486 0.330E-02 0.8900087980 0.0251666758 174.1235
4 -295.5395886590 0.293E-02 0.9006368388 0.0254468262 202.9224
6 -295.5392949705 0.208E-02 0.9015704769 0.0252983164 235.7045
8 -295.5398218699 0.158E-02 0.9057024087 0.0253691245 248.8893
9 -295.5395777734 0.137E-02 0.9038396050 0.0253335542 265.2565
11 -295.5395252996 0.131E-02 0.9042519257 0.0253208002 271.6416
12 -295.5391252738 0.123E-02 0.9010199488 0.0252795210 301.0349
15 -295.5387515337 0.986E-03 0.8986819434 0.0252217413 327.5478
18 -295.5383050323 0.825E-03 0.8956360097 0.0251486457 346.1795
20 -295.5379933170 0.814E-03 0.8937766981 0.0250901241 370.0945
22 -295.5378328873 0.742E-03 0.8920647025 0.0250898383 389.1196
27 -295.5371732131 0.700E-03 0.8878961666 0.0249855500 422.9571
29 -295.5371941875 0.661E-03 0.8884435905 0.0249792957 452.8105
30 -295.5371870550 0.639E-03 0.8885129511 0.0249774342 470.2800
32 -295.5372414070 0.603E-03 0.8881457007 0.0250059274 475.2366
33 -295.5373071209 0.587E-03 0.8884618893 0.0250207041 477.0465
34 -295.5372680143 0.570E-03 0.8886435115 0.0250039206 495.1656
36 -295.5368511669 0.593E-03 0.8856766708 0.0249407861 508.3265
40 -295.5368412775 0.564E-03 0.8852990595 0.0249478719 511.1906
41 -295.5369443037 0.555E-03 0.8860823668 0.0249620147 533.7355
42 -295.5370202092 0.547E-03 0.8867614212 0.0249689204 535.2745
43 -295.5371845099 0.559E-03 0.8879366023 0.0249911170 545.3437
45 -295.5371920015 0.535E-03 0.8873466390 0.0250078722 549.8095
47 -295.5371202056 0.510E-03 0.8869124268 0.0249945536 558.4065
48 -295.5370192997 0.509E-03 0.8864145067 0.0249760943 585.6895
50 -295.5370334569 0.500E-03 0.8866281598 0.0249728409 596.2175
55 -295.5371274497 0.484E-03 0.8879477460 0.0249696742 624.5489
62 -295.5369921062 0.462E-03 0.8875328975 0.0249383050 627.1620
63 -295.5370503314 0.459E-03 0.8880019259 0.0249446981 636.2482
65 -295.5371243878 0.451E-03 0.8882065202 0.0249634425 641.2545
67 -295.5372271268 0.439E-03 0.8887678566 0.0249815481 653.4412
68 -295.5371764868 0.436E-03 0.8883442767 0.0249756899 660.5433
69 -295.5372410251 0.434E-03 0.8888444756 0.0249830761 662.5213
70 -295.5372463714 0.428E-03 0.8888261341 0.0249851780 669.6006
73 -295.5372320238 0.415E-03 0.8888083801 0.0249808939 682.6596
74 -295.5372586119 0.410E-03 0.8891285958 0.0249814279 696.1115
79 -295.5371649099 0.386E-03 0.8886204970 0.0249631840 720.5635
80 -295.5372408930 0.389E-03 0.8890695878 0.0249755168 744.6589
89 -295.5374463382 0.395E-03 0.8904047093 0.0250067830 752.9025
93 -295.5375219422 0.383E-03 0.8913329223 0.0250091618 772.2335
95 -295.5374697798 0.380E-03 0.8910593097 0.0249991681 791.9896
104 -295.5375885639 0.355E-03 0.8917153701 0.0250219363 798.5465
105 -295.5375743285 0.352E-03 0.8916123104 0.0250196813 827.5835
113 -295.5374299401 0.334E-03 0.8907407323 0.0249951544 842.6616
119 -295.5374653354 0.328E-03 0.8909841518 0.0250002139 851.2495
122 -295.5374926712 0.311E-03 0.8910972750 0.0250063531 860.5075
123 -295.5374867896 0.308E-03 0.8911377280 0.0250042827 895.0515
134 -295.5376573794 0.295E-03 0.8926100948 0.0250226986 909.0135
136 -295.5376900623 0.292E-03 0.8928542055 0.0250269314 911.2056
140 -295.5376547009 0.285E-03 0.8926780334 0.0250199693 920.3551
141 -295.5376838439 0.284E-03 0.8928366153 0.0250252767 925.6065
142 -295.5376495657 0.284E-03 0.8926299575 0.0250195636 935.8694
148 -295.5376731617 0.277E-03 0.8927472537 0.0250237488 953.8048
151 -295.5377364329 0.273E-03 0.8934248968 0.0250260791 965.5854
153 -295.5377494094 0.270E-03 0.8935266618 0.0250278608 967.8129
154 -295.5377339302 0.269E-03 0.8934554264 0.0250245048 975.3332
157 -295.5376794174 0.267E-03 0.8930618835 0.0250161382 991.7338
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.241207 GB ] [ VIRT MEM : 10.741302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2561.058758 s ] [ CPU TIME: 178084.491493 s ] <<<<< ..
* Number of generators 1310462
.. >>>>> [ RES MEM : 5.241207 GB ] [ VIRT MEM : 10.741302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2561.062025 s ] [ CPU TIME: 178084.723165 s ] <<<<< ..
* Number of selectors 1310462
* 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 0.8455290482220053
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.39226634
# PT2 -0.14541308 0.00026653
# rPT2 -0.14186418 0.00026003
#
# E+PT2 -295.53767942 0.00026653
# E+rPT2 -295.53413052 0.00026003
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 8.003749249338606E-003
E = -295.392266340050
Variance = 0.893061883491944
PT norm = 0.158164908095035
PT2 = -0.145413077387668
rPT2 = -0.141864183377378
E+PT2 = -295.537679417438 +/- 2.665315083740212E-004
E+rPT2 = -295.534130523427 +/- 2.600266458773670E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.68138191235
Vee = 312.414521103431
Vecp = 0.000000000000000E+000
T = 295.016919657915
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1455 -295.53116660
-0.1498 -295.57225233
-0.1590 -295.57604425
-0.1760 -295.57366855
-0.2090 -295.57157709
-0.2616 -295.56752227
-0.3243 -295.56611468
=========== ===================
* Number of unique beta determinants 361720
* Number of unique alpha determinants 369026
.. >>>>> [ RES MEM : 5.167023 GB ] [ VIRT MEM : 10.911476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2611.154633 s ] [ CPU TIME: 181590.638215 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) 4.566847156733274
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3922663411 0.008004 0.329E-03
2 -295.3938739523 0.008357 0.128E-04
3 -295.3939042473 0.008384 0.321E-05
4 -295.3939083516 0.008407 0.254E-06
5 -295.3939090706 0.008419 0.502E-07
6 -295.3939091899 0.008423 0.857E-08
7 -295.3939092138 0.008426 0.147E-08
8 -295.3939092179 0.008427 0.240E-09
9 -295.3939092187 0.008428 0.700E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.498993 GB ] [ VIRT MEM : 13.821129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3041.152620 s ] [ CPU TIME: 211337.765522 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.155312 GB ] [ VIRT MEM : 10.889965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3041.392780 s ] [ CPU TIME: 211344.678861 s ] <<<<< ..
* Energy of state 1 -295.3939092186502
* S^2 of state 1 0.8428457550049239E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.044193 GB ] [ VIRT MEM : 10.302940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3073.120380 s ] [ CPU TIME: 211804.128086 s ] <<<<< ..
* Number of generators 2620315
.. >>>>> [ RES MEM : 5.044193 GB ] [ VIRT MEM : 10.302940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3073.126503 s ] [ CPU TIME: 211804.568159 s ] <<<<< ..
* Number of selectors 2620315
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -295.3939092186502
.. >>>>> [ RES MEM : 5.307728 GB ] [ VIRT MEM : 10.568886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3074.720148 s ] [ CPU TIME: 211902.929046 s ] <<<<< ..
* Number of generators 2620315
.. >>>>> [ RES MEM : 5.307728 GB ] [ VIRT MEM : 10.568886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3074.726179 s ] [ CPU TIME: 211903.362495 s ] <<<<< ..
* Number of selectors 2620315
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3008970
* Number of fragmented tasks 15454
* Number of threads for PT2 72
* Memory (Gb) 25.49441284704954
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5409910373 0.107E-02 0.8957888598 0.0255295897 342.4143
4 -295.5409458734 0.722E-03 0.8972242121 0.0254807808 395.0511
6 -295.5415009986 0.977E-03 0.9066588102 0.0253734567 429.7710
8 -295.5405285785 0.103E-02 0.9006000879 0.0252324591 468.1938
9 -295.5402881745 0.933E-03 0.8994674083 0.0251852183 508.0451
10 -295.5396796323 0.984E-03 0.8966784749 0.0250621867 525.3313
11 -295.5392252227 0.100E-02 0.8932550026 0.0250009013 539.0396
12 -295.5394598250 0.946E-03 0.8949431539 0.0250330832 615.6801
15 -295.5395518762 0.785E-03 0.8952433801 0.0250602985 658.6438
18 -295.5393680069 0.667E-03 0.8929203984 0.0250522448 678.8605
19 -295.5390649389 0.701E-03 0.8911928310 0.0249958892 718.0603
20 -295.5390895617 0.665E-03 0.8917708146 0.0249881013 799.5411
24 -295.5388975108 0.570E-03 0.8902782725 0.0249577023 826.2851
27 -295.5391883432 0.645E-03 0.8918614179 0.0250132435 858.9921
28 -295.5395065516 0.699E-03 0.8937813586 0.0250675051 864.7632
29 -295.5394349670 0.678E-03 0.8932767846 0.0250535581 879.2919
30 -295.5392666216 0.666E-03 0.8924276940 0.0250164942 943.2812
32 -295.5393978519 0.632E-03 0.8930171491 0.0250439605 955.3562
33 -295.5395174233 0.608E-03 0.8936309209 0.0250663933 960.9006
34 -295.5393919322 0.603E-03 0.8929507149 0.0250414486 1003.6929
35 -295.5395333146 0.611E-03 0.8943280313 0.0250495797 1013.3861
36 -295.5396323174 0.602E-03 0.8948094191 0.0250695051 1036.5361
38 -295.5393990126 0.594E-03 0.8931165442 0.0250374054 1039.5461
40 -295.5392316586 0.560E-03 0.8924161675 0.0250005396 1055.1885
42 -295.5393333400 0.538E-03 0.8930844371 0.0250172721 1104.8282
43 -295.5393471565 0.526E-03 0.8933034928 0.0250150880 1146.7613
44 -295.5392871578 0.517E-03 0.8928318000 0.0250081422 1186.7382
49 -295.5388982500 0.481E-03 0.8910700030 0.0249205628 1222.3802
52 -295.5388980246 0.470E-03 0.8913557453 0.0249129902 1224.6101
53 -295.5388415344 0.455E-03 0.8910709387 0.0249016620 1245.3411
56 -295.5387927431 0.441E-03 0.8903255116 0.0249057061 1309.6459
62 -295.5387292890 0.434E-03 0.8902376890 0.0248877606 1327.3131
65 -295.5389538493 0.435E-03 0.8913886486 0.0249300949 1331.2003
67 -295.5389755498 0.437E-03 0.8917275650 0.0249295026 1332.9702
68 -295.5389876833 0.431E-03 0.8918990224 0.0249285273 1366.6072
71 -295.5391908959 0.436E-03 0.8930253807 0.0249657271 1456.4461
74 -295.5393462087 0.443E-03 0.8940030757 0.0249914180 1475.9214
84 -295.5392500631 0.390E-03 0.8935738494 0.0249711224 1491.5212
85 -295.5392922093 0.388E-03 0.8937423279 0.0249802957 1502.2702
87 -295.5392589105 0.392E-03 0.8937194421 0.0249706663 1540.6191
93 -295.5392227204 0.373E-03 0.8939075889 0.0249531576 1596.9778
103 -295.5390327580 0.347E-03 0.8926824232 0.0249234120 1623.1961
104 -295.5390000926 0.345E-03 0.8925372253 0.0249161987 1671.2191
105 -295.5389960019 0.342E-03 0.8925704221 0.0249142570 1686.2391
109 -295.5389785567 0.331E-03 0.8925543710 0.0249087244 1694.0513
111 -295.5388770340 0.330E-03 0.8918462644 0.0248942247 1696.5801
113 -295.5388565115 0.327E-03 0.8917407030 0.0248896685 1723.2951
119 -295.5387868861 0.322E-03 0.8912861840 0.0248779796 1736.7404
120 -295.5388485716 0.325E-03 0.8917130126 0.0248871793 1777.8588
122 -295.5388545192 0.319E-03 0.8918592330 0.0248862391 1789.8761
124 -295.5388451804 0.315E-03 0.8917679622 0.0248851778 1794.5351
125 -295.5388614361 0.313E-03 0.8918521876 0.0248880548 1798.9444
131 -295.5387832870 0.303E-03 0.8913356460 0.0248760847 1802.6951
134 -295.5387561512 0.298E-03 0.8911571863 0.0248718821 1808.7131
135 -295.5387284258 0.297E-03 0.8909840640 0.0248670929 1814.7901
136 -295.5387256157 0.295E-03 0.8909481214 0.0248667742 1825.4171
138 -295.5387375348 0.288E-03 0.8910623954 0.0248684727 1862.2154
139 -295.5387105235 0.287E-03 0.8909057829 0.0248636018 1873.7398
143 -295.5387513922 0.285E-03 0.8911577320 0.0248705537 1877.4303
145 -295.5387521395 0.283E-03 0.8909574329 0.0248765140 1888.2777
146 -295.5387804682 0.282E-03 0.8910891097 0.0248817510 1892.6046
147 -295.5387885339 0.280E-03 0.8910831025 0.0248846792 1893.9001
149 -295.5388099722 0.279E-03 0.8913550346 0.0248854278 1902.6385
150 -295.5388034674 0.277E-03 0.8913485287 0.0248832041 1907.2056
151 -295.5387712646 0.277E-03 0.8911509283 0.0248777955 1913.7964
152 -295.5387238126 0.279E-03 0.8908509586 0.0248698825 1935.7595
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.620098 GB ] [ VIRT MEM : 11.556370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5020.780802 s ] [ CPU TIME: 350293.598009 s ] <<<<< ..
* Number of generators 2620315
.. >>>>> [ RES MEM : 6.620098 GB ] [ VIRT MEM : 11.556370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5020.787054 s ] [ CPU TIME: 350294.047345 s ] <<<<< ..
* Number of selectors 2620315
* 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 0.8463234379719893
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.39390922
# PT2 -0.14481459 0.00027920
# rPT2 -0.14130047 0.00027243
#
# E+PT2 -295.53872381 0.00027920
# E+rPT2 -295.53520969 0.00027243
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 8.428457550049239E-003
E = -295.393909218650
Variance = 0.890850958600752
PT norm = 0.157701878642958
PT2 = -0.144814593913327
rPT2 = -0.141300467876163
E+PT2 = -295.538723812563 +/- 2.792029070384762E-004
E+rPT2 = -295.535209686526 +/- 2.724276630609052E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.68312081631
Vee = 312.411311170902
Vecp = 0.000000000000000E+000
T = 295.020225615802
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1419 -295.80571183
-0.1455 -295.55551379
-0.1498 -295.57819704
-0.1590 -295.57815100
-0.1760 -295.57482690
-0.2090 -295.57227468
-0.2616 -295.56816110
=========== ===================
* Number of unique beta determinants 683079
* Number of unique alpha determinants 702983
.. >>>>> [ RES MEM : 6.495815 GB ] [ VIRT MEM : 12.676254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5181.887931 s ] [ CPU TIME: 361504.258859 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) 9.029970467090607
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3939092207 0.008428 0.301E-03
2 -295.3954370389 0.008849 0.104E-04
3 -295.3954646274 0.008893 0.279E-05
4 -295.3954679857 0.008920 0.184E-06
5 -295.3954685088 0.008939 0.367E-07
6 -295.3954686072 0.008953 0.121E-07
7 -295.3954686383 0.008964 0.225E-08
8 -295.3954686457 0.008970 0.431E-09
9 -295.3954686471 0.008973 0.135E-09
10 -295.3954686475 0.008974 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.440678 GB ] [ VIRT MEM : 18.556923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6752.419376 s ] [ CPU TIME: 470772.578102 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.362713 GB ] [ VIRT MEM : 12.539330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6752.951822 s ] [ CPU TIME: 470778.977927 s ] <<<<< ..
* Energy of state 1 -295.3954686474743
* S^2 of state 1 0.8974298315042834E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.407509 GB ] [ VIRT MEM : 12.616074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6819.438883 s ] [ CPU TIME: 471651.014296 s ] <<<<< ..
* Number of generators 5239635
.. >>>>> [ RES MEM : 6.407509 GB ] [ VIRT MEM : 12.616074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6819.450666 s ] [ CPU TIME: 471651.860817 s ] <<<<< ..
* Number of selectors 5239635
* Number of comb teeth 100
* pt2_n_tasks_max 524
* PT2 Energy denominator -295.3954686474743
.. >>>>> [ RES MEM : 7.296799 GB ] [ VIRT MEM : 13.507511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6822.969918 s ] [ CPU TIME: 471832.540789 s ] <<<<< ..
* Number of generators 5239635
.. >>>>> [ RES MEM : 7.296799 GB ] [ VIRT MEM : 13.507511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6822.981068 s ] [ CPU TIME: 471832.551870 s ] <<<<< ..
* Number of selectors 5239635
* Number of comb teeth 100
* pt2_n_tasks_max 524
* Number of tasks 5886337
* Number of fragmented tasks 15568
* Number of threads for PT2 72
* Memory (Gb) 25.77026257831603
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5352616067 0.360E-02 0.8619035061 0.0240077961 593.0473
4 -295.5359990027 0.255E-02 0.8664440970 0.0241104453 731.6290
5 -295.5362707358 0.199E-02 0.8677935694 0.0241567221 805.3172
6 -295.5365494554 0.167E-02 0.8702775196 0.0241832263 921.0588
7 -295.5365149674 0.138E-02 0.8700921078 0.0241768066 981.5121
8 -295.5361154572 0.126E-02 0.8682675465 0.0241055978 1112.0781
9 -295.5362185635 0.108E-02 0.8689405346 0.0241155583 1205.3313
12 -295.5361104847 0.814E-03 0.8684476859 0.0240740822 1286.8202
13 -295.5359462640 0.766E-03 0.8672357157 0.0240609737 1361.3736
14 -295.5362013959 0.754E-03 0.8698055616 0.0240799939 1402.9572
15 -295.5369753936 0.106E-02 0.8736544310 0.0242332758 1474.2773
17 -295.5371990210 0.935E-03 0.8745143691 0.0242831626 1490.7143
18 -295.5372722262 0.884E-03 0.8751971962 0.0242869062 1631.4212
19 -295.5374074608 0.857E-03 0.8764061563 0.0242945993 1711.9500
20 -295.5375151686 0.820E-03 0.8771249704 0.0243124734 1723.4679
21 -295.5376045038 0.785E-03 0.8781868472 0.0243136082 1769.9320
23 -295.5377475236 0.781E-03 0.8784636850 0.0243507857 1845.4972
24 -295.5378610626 0.756E-03 0.8794038226 0.0243631894 1873.4958
26 -295.5377457128 0.697E-03 0.8779536209 0.0243667759 1898.4422
27 -295.5380015902 0.718E-03 0.8793840109 0.0244135165 1996.5912
28 -295.5379585921 0.693E-03 0.8789696460 0.0244113664 2038.3817
29 -295.5379438283 0.669E-03 0.8790884395 0.0244043382 2101.7670
30 -295.5380785778 0.660E-03 0.8800317594 0.0244227487 2204.3155
32 -295.5381636076 0.621E-03 0.8805847675 0.0244399643 2279.8272
34 -295.5381732180 0.608E-03 0.8802108318 0.0244525326 2353.4393
35 -295.5381943571 0.591E-03 0.8802323241 0.0244585261 2392.1792
36 -295.5382301821 0.575E-03 0.8805935223 0.0244606738 2408.4927
37 -295.5383474686 0.576E-03 0.8812554818 0.0244801556 2433.6173
39 -295.5382815076 0.553E-03 0.8806851705 0.0244724848 2445.1092
40 -295.5383286545 0.541E-03 0.8811476737 0.0244753039 2512.9962
41 -295.5384578538 0.519E-03 0.8817268891 0.0245024238 2601.6845
42 -295.5384231709 0.508E-03 0.8815129107 0.0244960330 2632.4112
43 -295.5384978217 0.501E-03 0.8821052140 0.0245061267 2665.8099
45 -295.5384930296 0.481E-03 0.8822080174 0.0245009147 2689.1797
46 -295.5383409566 0.479E-03 0.8814798136 0.0244724920 2697.2723
47 -295.5382242873 0.483E-03 0.8808577009 0.0244516409 2775.9735
50 -295.5382842873 0.455E-03 0.8810097409 0.0244668888 2883.5162
51 -295.5382629810 0.447E-03 0.8808155941 0.0244644304 2908.4933
54 -295.5384090671 0.425E-03 0.8819776323 0.0244799967 2931.9554
55 -295.5383619577 0.420E-03 0.8816344203 0.0244728768 2959.6653
56 -295.5383552654 0.413E-03 0.8817958723 0.0244667305 2994.6682
58 -295.5384104078 0.406E-03 0.8822104977 0.0244751518 3071.5402
62 -295.5383558629 0.385E-03 0.8819864691 0.0244637653 3081.6453
63 -295.5383458084 0.378E-03 0.8816847459 0.0244671414 3177.3592
69 -295.5383876243 0.347E-03 0.8816545817 0.0244828033 3229.3693
71 -295.5384579296 0.343E-03 0.8820271973 0.0244966700 3231.4796
73 -295.5384031193 0.336E-03 0.8815386873 0.0244915291 3296.1829
74 -295.5383352798 0.338E-03 0.8812374753 0.0244781119 3307.3173
75 -295.5382637743 0.341E-03 0.8808145378 0.0244655919 3329.7563
76 -295.5382312019 0.337E-03 0.8806839153 0.0244576884 3346.5047
77 -295.5382781547 0.336E-03 0.8809854391 0.0244649955 3381.0572
78 -295.5382672159 0.332E-03 0.8807948684 0.0244660343 3395.1858
80 -295.5381921091 0.331E-03 0.8803194849 0.0244539556 3473.3252
84 -295.5381357128 0.324E-03 0.8803014722 0.0244369901 3496.7171
85 -295.5381165311 0.320E-03 0.8802352882 0.0244325945 3523.9322
87 -295.5381390733 0.315E-03 0.8803033255 0.0244371422 3528.2082
89 -295.5381116561 0.309E-03 0.8800190115 0.0244362442 3530.6342
90 -295.5381141260 0.313E-03 0.8800428665 0.0244355919 3546.2953
91 -295.5380815931 0.311E-03 0.8798839053 0.0244288858 3622.9045
92 -295.5381211638 0.310E-03 0.8801827510 0.0244340124 3657.6153
93 -295.5381230506 0.307E-03 0.8801866514 0.0244345348 3746.5498
101 -295.5381192632 0.300E-03 0.8800503308 0.0244400312 3749.0032
103 -295.5381647171 0.306E-03 0.8802672809 0.0244490204 3841.8662
109 -295.5381245273 0.298E-03 0.8797967057 0.0244478327 3869.1503
110 -295.5380775581 0.299E-03 0.8794761926 0.0244407929 3874.0762
111 -295.5380377590 0.299E-03 0.8792712638 0.0244326340 3909.5022
113 -295.5381027028 0.302E-03 0.8795874274 0.0244450495 3975.6955
114 -295.5380816609 0.300E-03 0.8794488359 0.0244414995 4056.8712
120 -295.5379315043 0.294E-03 0.8783805240 0.0244186771 4059.5080
121 -295.5379230616 0.297E-03 0.8783989222 0.0244151152 4130.9634
123 -295.5379831762 0.299E-03 0.8787779086 0.0244241859 4144.5941
129 -295.5380680203 0.299E-03 0.8792822540 0.0244391825 4151.0202
131 -295.5380967636 0.299E-03 0.8795052447 0.0244427711 4179.1304
132 -295.5380957832 0.296E-03 0.8794526126 0.0244434180 4212.0342
136 -295.5380597560 0.294E-03 0.8791010639 0.0244406677 4221.9756
137 -295.5380080803 0.296E-03 0.8787378777 0.0244327713 4254.9252
138 -295.5379954576 0.298E-03 0.8785061270 0.0244349805 4292.8975
142 -295.5380555342 0.296E-03 0.8789814770 0.0244421660 4331.4212
143 -295.5380291078 0.295E-03 0.8788516231 0.0244369702 4363.9183
147 -295.5380207923 0.287E-03 0.8786391538 0.0244395257 4366.1222
148 -295.5380159259 0.285E-03 0.8786231307 0.0244381388 4402.8488
149 -295.5380222371 0.283E-03 0.8787222531 0.0244379934 4421.0909
151 -295.5380567160 0.280E-03 0.8790024784 0.0244428496 4423.8899
153 -295.5381259450 0.281E-03 0.8794194212 0.0244540534 4440.1388
154 -295.5381368321 0.279E-03 0.8794750038 0.0244567623 4441.4782
155 -295.5381533428 0.278E-03 0.8796387246 0.0244578324 4467.2216
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.001842 GB ] [ VIRT MEM : 13.821472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11309.209142 s ] [ CPU TIME: 789956.628635 s ] <<<<< ..
* Number of generators 5239635
.. >>>>> [ RES MEM : 9.001842 GB ] [ VIRT MEM : 13.821472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11309.220899 s ] [ CPU TIME: 789956.640299 s ] <<<<< ..
* Number of selectors 5239635
* Number of comb teeth 100
* pt2_n_tasks_max 524
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8484464944417239
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.39546865
# PT2 -0.14268470 0.00027793
# rPT2 -0.13927825 0.00027130
#
# E+PT2 -295.53815334 0.00027793
# E+rPT2 -295.53474690 0.00027130
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 8.974298315042834E-003
E = -295.395468647474
Variance = 0.879638724609962
PT norm = 0.156390000957435
PT2 = -0.142684695342779
rPT2 = -0.139278251217608
E+PT2 = -295.538153342817 +/- 2.779324204731296E-004
E+rPT2 = -295.534746898692 +/- 2.712970819132314E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.68541171395
Vee = 312.408593772036
Vecp = 0.000000000000000E+000
T = 295.023674483488
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1413 -295.50287283
-0.1419 -295.55076950
-0.1455 -295.54972619
-0.1498 -295.57102142
-0.1590 -295.57506968
-0.1760 -295.57370349
-0.2090 -295.57188408
=========== ===================
* Number of unique beta determinants 1190729
* Number of unique alpha determinants 1245187
.. >>>>> [ RES MEM : 10.043301 GB ] [ VIRT MEM : 17.156898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11897.678099 s ] [ CPU TIME: 830730.772849 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) 17.58485023677349
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3954686477 0.008974 0.311E-03
2 -295.3971119328 0.009581 0.975E-05
3 -295.3971368571 0.009600 0.288E-05
4 -295.3971399266 0.009610 0.793E-07
5 -295.3971402155 0.009607 0.248E-07
6 -295.3971402615 0.009603 0.510E-08
7 -295.3971402791 0.009599 0.119E-08
8 -295.3971402832 0.009598 0.236E-09
9 -295.3971402839 0.009596 0.525E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.267918 GB ] [ VIRT MEM : 28.733444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17105.344338 s ] [ CPU TIME: 1191693.568987 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.580517 GB ] [ VIRT MEM : 16.700226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17106.852628 s ] [ CPU TIME: 1191698.195191 s ] <<<<< ..
* Energy of state 1 -295.3971402838936
* S^2 of state 1 0.9596132657839174E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.419765 GB ] [ VIRT MEM : 13.245724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17239.702509 s ] [ CPU TIME: 1193483.353800 s ] <<<<< ..
* Number of generators 10478057
.. >>>>> [ RES MEM : 8.419765 GB ] [ VIRT MEM : 13.245724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17239.725585 s ] [ CPU TIME: 1193485.010870 s ] <<<<< ..
* Number of selectors 10478057
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.3971402838936
.. >>>>> [ RES MEM : 10.256634 GB ] [ VIRT MEM : 15.085903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.583126 s ] [ CPU TIME: 1193920.387826 s ] <<<<< ..
* Number of generators 10478057
.. >>>>> [ RES MEM : 10.256634 GB ] [ VIRT MEM : 15.085903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.605184 s ] [ CPU TIME: 1193920.409770 s ] <<<<< ..
* Number of selectors 10478057
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11451190
* Number of fragmented tasks 15622
* Number of threads for PT2 72
* Memory (Gb) 26.31548354920000
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5379444985 0.293E-02 0.8759290560 0.0239153945 1254.3230
4 -295.5368904511 0.228E-02 0.8640589982 0.0238867488 1543.3963
5 -295.5374670838 0.189E-02 0.8695478573 0.0239142260 1703.9920
6 -295.5382508674 0.173E-02 0.8728600049 0.0240745548 1920.0310
7 -295.5384842619 0.145E-02 0.8722883698 0.0241832166 2184.0359
8 -295.5377414397 0.147E-02 0.8670087339 0.0240851308 2354.4100
9 -295.5377885572 0.127E-02 0.8681739548 0.0240662597 2543.1252
10 -295.5384037920 0.126E-02 0.8719964481 0.0241696330 2671.6740
11 -295.5384290987 0.114E-02 0.8717674470 0.0241841321 2715.5382
12 -295.5382623802 0.103E-02 0.8701609076 0.0241786641 2877.5328
13 -295.5379499865 0.996E-03 0.8686587159 0.0241223755 2984.5697
14 -295.5378217259 0.929E-03 0.8678999635 0.0241041779 3138.7077
15 -295.5382815862 0.983E-03 0.8700271470 0.0242033368 3252.9299
16 -295.5381288025 0.849E-03 0.8697739447 0.0241582825 3297.7350
17 -295.5381297547 0.797E-03 0.8695336298 0.0241643602 3343.0812
18 -295.5382637400 0.763E-03 0.8711352767 0.0241669574 3533.4766
19 -295.5378104676 0.798E-03 0.8678884828 0.0241038607 3664.1470
20 -295.5379596271 0.772E-03 0.8685919495 0.0241327719 3897.0709
22 -295.5380240715 0.739E-03 0.8696227791 0.0241303282 3977.9080
23 -295.5377247833 0.768E-03 0.8672115410 0.0240974826 3994.0560
24 -295.5378997702 0.756E-03 0.8678723691 0.0241384169 4225.9809
25 -295.5377276628 0.745E-03 0.8668897810 0.0241045082 4236.9254
26 -295.5378318391 0.723E-03 0.8673473023 0.0241245996 4245.6263
27 -295.5378266895 0.696E-03 0.8671383944 0.0241318452 4455.8329
28 -295.5379008388 0.677E-03 0.8677433539 0.0241412102 4588.8913
29 -295.5381378937 0.696E-03 0.8692461216 0.0241804320 4744.5232
30 -295.5381739499 0.673E-03 0.8690834351 0.0241949089 4896.5281
32 -295.5379077003 0.652E-03 0.8672581303 0.0241544839 5072.4807
33 -295.5380259595 0.643E-03 0.8678840943 0.0241761061 5180.3306
34 -295.5380857743 0.639E-03 0.8682702929 0.0241882858 5335.3346
35 -295.5380834243 0.621E-03 0.8680335242 0.0241959688 5380.4973
36 -295.5380311654 0.605E-03 0.8678369459 0.0241840180 5474.3490
38 -295.5379614670 0.581E-03 0.8671384191 0.0241767264 5585.8539
40 -295.5382117670 0.579E-03 0.8686985192 0.0242174537 5646.1441
41 -295.5382915847 0.557E-03 0.8690526576 0.0242316354 5729.2896
42 -295.5382505377 0.545E-03 0.8689796487 0.0242189876 5839.1595
43 -295.5381793792 0.537E-03 0.8684851130 0.0242080277 5990.8079
45 -295.5384993078 0.569E-03 0.8703477005 0.0242652784 6083.9790
46 -295.5383631896 0.551E-03 0.8694848382 0.0242443770 6156.0925
47 -295.5383138487 0.541E-03 0.8690804493 0.0242395293 6233.3477
48 -295.5382194779 0.538E-03 0.8681488720 0.0242322871 6243.5799
49 -295.5381292785 0.543E-03 0.8677374288 0.0242107987 6306.4180
50 -295.5380754195 0.534E-03 0.8675389866 0.0241996603 6398.0180
51 -295.5380771320 0.524E-03 0.8676106205 0.0241975966 6457.2169
52 -295.5380292055 0.516E-03 0.8672761196 0.0241906577 6491.9059
53 -295.5380622791 0.507E-03 0.8677440552 0.0241896240 6522.7361
54 -295.5379752949 0.493E-03 0.8672001111 0.0241732174 6594.7902
55 -295.5378758067 0.494E-03 0.8666130552 0.0241552975 6599.2016
56 -295.5379270275 0.488E-03 0.8670008283 0.0241621798 6671.7929
58 -295.5379824442 0.484E-03 0.8672516880 0.0241729984 6754.1878
60 -295.5379249157 0.479E-03 0.8669576145 0.0241613585 6813.1374
62 -295.5378459884 0.467E-03 0.8666205704 0.0241436271 6871.3989
63 -295.5379227395 0.465E-03 0.8670585511 0.0241570255 6995.6010
65 -295.5378760987 0.453E-03 0.8667289912 0.0241507826 6998.0050
67 -295.5378963491 0.459E-03 0.8667408795 0.0241569898 7059.0795
70 -295.5379260943 0.442E-03 0.8674188980 0.0241488208 7072.2831
71 -295.5379218476 0.436E-03 0.8674373289 0.0241463835 7204.0798
72 -295.5379588129 0.432E-03 0.8676285121 0.0241524391 7255.3973
74 -295.5380050585 0.420E-03 0.8679509753 0.0241590049 7328.0969
75 -295.5379335034 0.421E-03 0.8674538648 0.0241480218 7397.4789
77 -295.5379892507 0.413E-03 0.8675917065 0.0241619940 7453.8656
78 -295.5380408999 0.411E-03 0.8678295486 0.0241723656 7493.4325
79 -295.5380265243 0.406E-03 0.8677877568 0.0241683124 7507.9173
80 -295.5381258464 0.413E-03 0.8683311589 0.0241859463 7564.0239
81 -295.5381970262 0.407E-03 0.8686856699 0.0242005493 7612.1509
82 -295.5382452305 0.405E-03 0.8690427680 0.0242081155 7619.9385
83 -295.5382323606 0.400E-03 0.8688974847 0.0242066288 7669.5496
84 -295.5381871840 0.398E-03 0.8686804161 0.0241970169 7747.8596
85 -295.5381239256 0.398E-03 0.8682523529 0.0241865765 7824.9059
89 -295.5382093541 0.389E-03 0.8688081440 0.0242014142 7859.1370
90 -295.5382365115 0.385E-03 0.8689829924 0.0242052143 7903.9059
91 -295.5382918271 0.385E-03 0.8693296390 0.0242145223 7957.5180
92 -295.5382841532 0.381E-03 0.8692190587 0.0242145130 7966.7035
93 -295.5384021564 0.395E-03 0.8700013749 0.0242326502 8084.7212
96 -295.5383588221 0.386E-03 0.8696883213 0.0242255896 8131.8089
97 -295.5384565863 0.384E-03 0.8706291383 0.0242328756 8224.0047
101 -295.5384692014 0.374E-03 0.8709120200 0.0242291996 8231.9424
103 -295.5384718780 0.370E-03 0.8708242105 0.0242319779 8366.3919
105 -295.5384546063 0.364E-03 0.8708751206 0.0242251960 8396.4687
107 -295.5383936675 0.360E-03 0.8704972217 0.0242144663 8412.8799
108 -295.5383714778 0.359E-03 0.8702949584 0.0242126098 8435.2841
109 -295.5383719312 0.356E-03 0.8702538114 0.0242139383 8502.9221
110 -295.5383481800 0.354E-03 0.8701642166 0.0242088353 8503.9761
111 -295.5383026832 0.353E-03 0.8699292145 0.0242006079 8523.7019
112 -295.5383099845 0.350E-03 0.8700199698 0.0242005060 8625.6379
113 -295.5382820672 0.348E-03 0.8698135762 0.0241962996 8671.9040
114 -295.5383186290 0.347E-03 0.8701063910 0.0242011663 8714.4767
118 -295.5383192444 0.339E-03 0.8701492514 0.0242001844 8792.9757
119 -295.5383156943 0.336E-03 0.8701268968 0.0241991230 8822.8366
123 -295.5382817827 0.331E-03 0.8701471643 0.0241879997 8843.3217
124 -295.5383117856 0.330E-03 0.8703096219 0.0241937975 8877.6767
125 -295.5383306862 0.328E-03 0.8703858046 0.0241976140 8933.1109
126 -295.5383170274 0.326E-03 0.8703577170 0.0241943279 9003.8572
127 -295.5383266790 0.322E-03 0.8704893931 0.0241934766 9011.7692
128 -295.5383080606 0.320E-03 0.8703935942 0.0241895909 9031.3135
131 -295.5383301040 0.313E-03 0.8705779664 0.0241910741 9064.3151
132 -295.5383332474 0.311E-03 0.8705751933 0.0241917069 9114.3602
134 -295.5383196501 0.306E-03 0.8703943479 0.0241918725 9132.6592
135 -295.5383307432 0.298E-03 0.8705173456 0.0241925124 9170.4555
137 -295.5383980496 0.298E-03 0.8709294438 0.0242044416 9210.6607
138 -295.5384261833 0.297E-03 0.8710237893 0.0242107286 9237.7073
139 -295.5384309707 0.295E-03 0.8710575326 0.0242113430 9273.5485
142 -295.5384373622 0.290E-03 0.8711811444 0.0242097733 9326.5599
143 -295.5384374830 0.288E-03 0.8712520831 0.0242082310 9367.8841
145 -295.5385161834 0.282E-03 0.8718023378 0.0242200438 9404.8914
146 -295.5385403132 0.281E-03 0.8719019801 0.0242253846 9438.7693
147 -295.5385229096 0.279E-03 0.8718217747 0.0242215850 9442.8484
148 -295.5384875135 0.280E-03 0.8716571231 0.0242143969 9445.5130
149 -295.5384708983 0.278E-03 0.8716206136 0.0242100583 9498.2532
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.565800 GB ] [ VIRT MEM : 17.457626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26788.663438 s ] [ CPU TIME: 1866905.604587 s ] <<<<< ..
* Number of generators 10478057
.. >>>>> [ RES MEM : 12.565800 GB ] [ VIRT MEM : 17.457626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26788.685517 s ] [ CPU TIME: 1866905.626548 s ] <<<<< ..
* Number of selectors 10478057
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8499119375890699
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.39714028
# PT2 -0.14132946 0.00027657
# rPT2 -0.13798888 0.00027004
#
# E+PT2 -295.53846974 0.00027657
# E+rPT2 -295.53512916 0.00027004
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 9.596132657839174E-003
E = -295.397140283894
Variance = 0.871645663295221
PT norm = 0.155592604380683
PT2 = -0.141329457022234
rPT2 = -0.137988876239758
E+PT2 = -295.538469740916 +/- 2.765733795469421E-004
E+rPT2 = -295.535129160133 +/- 2.700360607450051E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.68612795248
Vee = 312.404821559195
Vecp = 0.000000000000000E+000
T = 295.026491298439
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1393 -295.57603877
-0.1413 -295.52910627
-0.1419 -295.55419798
-0.1455 -295.55154122
-0.1498 -295.56834969
-0.1590 -295.57341950
-0.1760 -295.57303278
=========== ===================
* Number of unique beta determinants 2097874
* Number of unique alpha determinants 2169391
.. >>>>> [ RES MEM : 14.012600 GB ] [ VIRT MEM : 22.709389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29063.434115 s ] [ CPU TIME: 2023228.086266 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971487
* Number of threads for diagonalization 72
* Memory(Gb) 34.22129853069782
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3971402844 0.009596 0.449E-03
2 -295.3994932475 0.010420 0.176E-04
3 -295.3995340615 0.010456 0.494E-05
4 -295.3995397210 0.010478 0.136E-06
5 -295.3995402164 0.010477 0.417E-07
6 -295.3995402940 0.010474 0.838E-08
7 -295.3995403233 0.010471 0.224E-08
8 -295.3995403311 0.010469 0.533E-09
9 -295.3995403326 0.010468 0.894E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 33.383038 GB ] [ VIRT MEM : 46.771904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49458.025526 s ] [ CPU TIME: 3428504.279197 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.852028 GB ] [ VIRT MEM : 22.553135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49459.909647 s ] [ CPU TIME: 3428512.041833 s ] <<<<< ..
* Energy of state 1 -295.3995403325968
* S^2 of state 1 0.1046767104988333E-01
* Saved determinants 20971487
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.285873 GB ] [ VIRT MEM : 18.032234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49726.954134 s ] [ CPU TIME: 3431871.048670 s ] <<<<< ..
* Number of generators 20949978
.. >>>>> [ RES MEM : 13.285873 GB ] [ VIRT MEM : 18.032234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49726.999703 s ] [ CPU TIME: 3431874.321913 s ] <<<<< ..
* Number of selectors 20949978
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.3995403325968
.. >>>>> [ RES MEM : 16.880814 GB ] [ VIRT MEM : 21.628269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49743.763540 s ] [ CPU TIME: 3432614.263791 s ] <<<<< ..
* Number of generators 20949978
.. >>>>> [ RES MEM : 16.880814 GB ] [ VIRT MEM : 21.628269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49743.807153 s ] [ CPU TIME: 3432614.307241 s ] <<<<< ..
* Number of selectors 20949978
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 21924734
* Number of fragmented tasks 15710
* Number of threads for PT2 72
* Memory (Gb) 27.38034066580236
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5382006663 0.207E-02 0.8478984414 0.0239867240 2173.3585
4 -295.5402400103 0.263E-02 0.8599893910 0.0243221556 2605.4792
5 -295.5403162842 0.197E-02 0.8660129620 0.0241823870 3008.6929
6 -295.5397277364 0.174E-02 0.8638543131 0.0240368755 3405.8348
7 -295.5391600467 0.159E-02 0.8598202799 0.0239404657 3744.4756
8 -295.5394536220 0.140E-02 0.8621720673 0.0239777407 4106.9551
9 -295.5398831579 0.131E-02 0.8646527276 0.0240542512 4557.3512
10 -295.5394109646 0.120E-02 0.8628485696 0.0239415401 4726.9341
11 -295.5393443248 0.108E-02 0.8623826560 0.0239298462 4800.4043
12 -295.5398305136 0.115E-02 0.8643943262 0.0240368124 5061.8002
13 -295.5399410747 0.106E-02 0.8651350321 0.0240542938 5271.7021
14 -295.5391386249 0.127E-02 0.8590927716 0.0239533738 5519.4476
15 -295.5390012150 0.119E-02 0.8587030710 0.0239189935 5703.1249
16 -295.5385133891 0.122E-02 0.8562698853 0.0238218133 5796.2315
17 -295.5391765914 0.133E-02 0.8590812933 0.0239668593 5879.0012
18 -295.5394579787 0.128E-02 0.8613681209 0.0239993589 6217.1124
19 -295.5397597848 0.127E-02 0.8640421862 0.0240308817 6458.2778
20 -295.5398128520 0.121E-02 0.8641421922 0.0240489390 6844.6002
21 -295.5399137076 0.115E-02 0.8648879415 0.0240581730 6876.0265
22 -295.5398689276 0.110E-02 0.8643187200 0.0240615241 6981.3332
23 -295.5397758202 0.107E-02 0.8642246757 0.0240342997 7138.4649
24 -295.5397233112 0.103E-02 0.8644295605 0.0240133876 7348.7854
25 -295.5397659447 0.984E-03 0.8653935843 0.0240037436 7453.1219
27 -295.5395600089 0.930E-03 0.8629544478 0.0240046499 7754.7427
28 -295.5395677481 0.895E-03 0.8627247651 0.0240122861 8022.3042
29 -295.5394346523 0.874E-03 0.8617681064 0.0239937161 8404.5488
30 -295.5395319793 0.850E-03 0.8624858156 0.0240066632 8553.5102
31 -295.5394957579 0.810E-03 0.8626597454 0.0239919950 8620.1664
32 -295.5395328034 0.785E-03 0.8631563276 0.0239915947 8914.0755
33 -295.5396252525 0.767E-03 0.8634860332 0.0240134381 9174.6701
34 -295.5397516203 0.749E-03 0.8643865909 0.0240324676 9309.3546
35 -295.5397432955 0.727E-03 0.8640287463 0.0240380614 9355.2841
36 -295.5398237377 0.723E-03 0.8646750223 0.0240468131 9521.7093
37 -295.5396991154 0.714E-03 0.8636263264 0.0240315897 9659.6685
39 -295.5393987097 0.709E-03 0.8615387985 0.0239879909 9711.6214
40 -295.5394121264 0.685E-03 0.8618523772 0.0239807531 9791.6196
41 -295.5394450533 0.669E-03 0.8622420805 0.0239806000 9997.3440
42 -295.5393381572 0.662E-03 0.8616936347 0.0239594028 10269.2041
43 -295.5393608820 0.646E-03 0.8617158927 0.0239659371 10471.2226
44 -295.5393835475 0.632E-03 0.8620668892 0.0239646042 10612.0302
45 -295.5392531892 0.623E-03 0.8619388969 0.0239248126 10636.2932
46 -295.5392590547 0.609E-03 0.8620660097 0.0239238900 10791.4457
47 -295.5393575033 0.604E-03 0.8627633320 0.0239385927 10944.8847
48 -295.5394118266 0.598E-03 0.8629313246 0.0239524036 10955.1591
49 -295.5394258731 0.586E-03 0.8632777030 0.0239482071 11098.9403
50 -295.5394309525 0.574E-03 0.8632235027 0.0239519864 11312.6901
51 -295.5394661748 0.564E-03 0.8633392550 0.0239607030 11423.5392
52 -295.5394416130 0.553E-03 0.8631593579 0.0239574090 11576.1449
55 -295.5394422001 0.538E-03 0.8633867803 0.0239525122 11670.8483
56 -295.5394505864 0.528E-03 0.8635830841 0.0239508916 11861.7277
59 -295.5392528797 0.514E-03 0.8625909890 0.0239123251 11938.7171
60 -295.5391470215 0.516E-03 0.8617471691 0.0238994820 11982.6424
61 -295.5391520808 0.507E-03 0.8616936818 0.0239031972 12029.3880
62 -295.5391244040 0.500E-03 0.8615006002 0.0238992755 12166.5340
63 -295.5391813862 0.495E-03 0.8618550890 0.0239092667 12318.3446
64 -295.5392030245 0.488E-03 0.8619123644 0.0239151506 12355.6080
65 -295.5392072433 0.480E-03 0.8620121342 0.0239154237 12401.8745
67 -295.5391287613 0.473E-03 0.8617393352 0.0238962197 12470.9021
68 -295.5391334363 0.466E-03 0.8618617617 0.0238952533 12545.1051
70 -295.5390686975 0.455E-03 0.8613135307 0.0238872902 12690.7454
71 -295.5391138387 0.451E-03 0.8615635252 0.0238959576 12697.8921
72 -295.5391406635 0.446E-03 0.8618811642 0.0238961164 12728.6475
73 -295.5391143026 0.440E-03 0.8616038953 0.0238951337 12873.4426
74 -295.5390132055 0.446E-03 0.8609967350 0.0238771548 13025.3775
75 -295.5389973043 0.436E-03 0.8608018701 0.0238772308 13062.8432
76 -295.5389036412 0.440E-03 0.8601556789 0.0238639694 13064.6612
77 -295.5389170536 0.434E-03 0.8602177732 0.0238664502 13094.9917
78 -295.5389432174 0.430E-03 0.8603883257 0.0238701366 13217.4292
79 -295.5388945761 0.427E-03 0.8599971719 0.0238645751 13242.6433
80 -295.5388629933 0.423E-03 0.8599723351 0.0238548062 13429.5165
82 -295.5388493407 0.406E-03 0.8597782226 0.0238553938 13433.8851
83 -295.5388295820 0.402E-03 0.8595707758 0.0238535894 13491.6542
84 -295.5388308529 0.397E-03 0.8596471965 0.0238522923 13558.6331
85 -295.5388360292 0.392E-03 0.8597925670 0.0238494737 13710.0556
87 -295.5388455592 0.383E-03 0.8599309646 0.0238495052 13876.1186
89 -295.5387951137 0.376E-03 0.8595005412 0.0238433443 13900.5916
90 -295.5387829768 0.372E-03 0.8595045378 0.0238390868 13946.2097
91 -295.5387944124 0.368E-03 0.8595161719 0.0238420869 14028.6432
92 -295.5387946115 0.364E-03 0.8596115104 0.0238397120 14076.6437
93 -295.5387691317 0.361E-03 0.8593172688 0.0238380903 14294.9081
96 -295.5387296167 0.353E-03 0.8591803317 0.0238294687 14344.1832
97 -295.5387910828 0.355E-03 0.8595233195 0.0238408370 14355.1245
98 -295.5388291834 0.345E-03 0.8599860519 0.0238401271 14462.1226
100 -295.5387368917 0.348E-03 0.8595169117 0.0238221845 14532.2139
101 -295.5387338203 0.345E-03 0.8594320189 0.0238235082 14556.3118
103 -295.5387036675 0.339E-03 0.8593027307 0.0238169330 14728.1119
104 -295.5388040903 0.351E-03 0.8598784178 0.0238357013 14734.8466
105 -295.5388142451 0.347E-03 0.8599196137 0.0238377524 14826.3363
107 -295.5387780023 0.344E-03 0.8598894022 0.0238274560 14970.0678
109 -295.5386421542 0.344E-03 0.8591096750 0.0238036267 15036.4184
110 -295.5386730271 0.342E-03 0.8592679050 0.0238095745 15132.5352
112 -295.5386835996 0.340E-03 0.8593421521 0.0238106028 15244.7599
113 -295.5386425723 0.340E-03 0.8591216610 0.0238034066 15251.3721
114 -295.5386640012 0.338E-03 0.8592623211 0.0238067194 15305.0235
115 -295.5387066179 0.337E-03 0.8595851381 0.0238123310 15378.3240
117 -295.5386981320 0.332E-03 0.8597182607 0.0238067284 15407.2121
118 -295.5387137132 0.329E-03 0.8598094985 0.0238093978 15458.9184
120 -295.5386688214 0.326E-03 0.8596641566 0.0237982136 15611.6829
123 -295.5386175314 0.321E-03 0.8592903398 0.0237911237 15670.8632
124 -295.5385787452 0.321E-03 0.8590272255 0.0237851094 15734.7497
125 -295.5386047842 0.319E-03 0.8592527578 0.0237881188 15822.3824
126 -295.5386106882 0.317E-03 0.8593080763 0.0237889964 15865.0796
128 -295.5385623784 0.314E-03 0.8590915395 0.0237790971 15935.9221
129 -295.5385697028 0.311E-03 0.8591597264 0.0237794462 16007.4669
131 -295.5385375427 0.308E-03 0.8590663161 0.0237715911 16051.4500
133 -295.5384494415 0.307E-03 0.8582603594 0.0237635272 16061.5410
134 -295.5384586944 0.305E-03 0.8582586267 0.0237670340 16186.0053
137 -295.5385727368 0.306E-03 0.8589975940 0.0237849824 16267.3102
138 -295.5385170266 0.309E-03 0.8586434837 0.0237757915 16345.4941
141 -295.5384958752 0.301E-03 0.8585002997 0.0237729769 16364.4354
142 -295.5384987505 0.299E-03 0.8585345991 0.0237730452 16437.2892
143 -295.5384988888 0.297E-03 0.8585764313 0.0237723767 16493.4083
144 -295.5385168398 0.295E-03 0.8586792745 0.0237752839 16531.6506
145 -295.5384855544 0.295E-03 0.8585591828 0.0237683939 16536.8113
146 -295.5384640486 0.293E-03 0.8584376591 0.0237643196 16618.3829
147 -295.5384247259 0.294E-03 0.8582053973 0.0237577068 16656.0123
148 -295.5384350597 0.289E-03 0.8583813922 0.0237558510 16704.7665
149 -295.5384746129 0.289E-03 0.8586678715 0.0237615902 16784.6703
151 -295.5384593050 0.286E-03 0.8584863467 0.0237606221 16823.5802
152 -295.5384750484 0.285E-03 0.8586006697 0.0237628463 16851.1582
153 -295.5385020263 0.284E-03 0.8588515979 0.0237656293 16919.8269
154 -295.5385060756 0.282E-03 0.8588469679 0.0237672874 16977.8979
155 -295.5385144643 0.281E-03 0.8588780691 0.0237694070 17043.5109
156 -295.5385346792 0.279E-03 0.8590262763 0.0237718251 17073.9293
157 -295.5385648719 0.273E-03 0.8591622916 0.0237784527 17136.6432
158 -295.5385629473 0.271E-03 0.8591350316 0.0237786386 17196.4749
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.699390 GB ] [ VIRT MEM : 25.525635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67018.164568 s ] [ CPU TIME: 4649068.793505 s ] <<<<< ..
* Number of generators 20949978
.. >>>>> [ RES MEM : 20.699390 GB ] [ VIRT MEM : 25.525635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67018.211010 s ] [ CPU TIME: 4649068.839432 s ] <<<<< ..
* Number of selectors 20949978
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8523140290820848
Summary at N_det = 20971487
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.39954033
# PT2 -0.13904355 0.00027006
# rPT2 -0.13581363 0.00026379
#
# E+PT2 -295.53858388 0.00027006
# E+rPT2 -295.53535396 0.00026379
# ============ =============================
N_det = 20971487
N_states = 1
* State 1
< S^2 > = 1.046767104988333E-002
E = -295.399540332597
Variance = 0.859270043907837
PT norm = 0.154214160606552
PT2 = -0.139043547037666
rPT2 = -0.135813626379382
E+PT2 = -295.538583879634 +/- 2.700618774613625E-004
E+rPT2 = -295.535353958976 +/- 2.637884584094810E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.68831711705
Vee = 312.400083343671
Vecp = 0.000000000000000E+000
T = 295.031018629831
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1380 -295.54938947
-0.1393 -295.55816634
-0.1413 -295.54094116
-0.1419 -295.55331733
-0.1455 -295.55186200
-0.1498 -295.56506618
-0.1590 -295.57121275
=========== ===================
* Number of unique beta determinants 3459733
* Number of unique alpha determinants 3541453
.. >>>>> [ RES MEM : 24.517689 GB ] [ VIRT MEM : 35.622879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76365.254782 s ] [ CPU TIME: 5280086.555437 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41935197
* Number of threads for diagonalization 72
* Memory(Gb) 66.07672498375177
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3995391458 0.010468 0.836E-03
2 -295.4039087650 0.011847 0.499E-04
3 -295.4039975447 0.011903 0.110E-04
4 -295.4040126065 0.011941 0.345E-06
5 -295.4040138960 0.011923 0.112E-06
6 -295.4040141270 0.011913 0.223E-07
7 -295.4040142046 0.011901 0.451E-08
Update outputs
2020-11-19 10:52:40 +01:00
8 -295.4040142199 0.011898 0.944E-09
9 -295.4040142226 0.011895 0.172E-09
10 -295.4040142231 0.011894 0.302E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.140743 GB ] [ VIRT MEM : 83.739594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168818.628610 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.211128 GB ] [ VIRT MEM : 35.310375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168822.695794 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -295.4040142230919
* S^2 of state 1 0.1189382627405114E-01
* Saved determinants 41935197
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.867741 GB ] [ VIRT MEM : 27.682045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169366.168972 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41892398
.. >>>>> [ RES MEM : 22.867741 GB ] [ VIRT MEM : 27.682045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169366.262726 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41892398
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4040142230919
.. >>>>> [ RES MEM : 30.207809 GB ] [ VIRT MEM : 35.024662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169406.391799 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41892398
.. >>>>> [ RES MEM : 30.207809 GB ] [ VIRT MEM : 35.024662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169406.482545 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41892398
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42870849
* Number of fragmented tasks 15872
* Number of threads for PT2 72
* Memory (Gb) 29.50943941421807
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5388563645 0.501E-02 0.8378599708 0.0229753565 3810.8011
4 -295.5384430920 0.339E-02 0.8357420578 0.0228784175 4594.1711
5 -295.5387010976 0.248E-02 0.8375475896 0.0229100909 5338.4679
6 -295.5396568861 0.225E-02 0.8412721396 0.0231206393 6176.1977
7 -295.5393225784 0.193E-02 0.8409024878 0.0230205314 6794.3221
8 -295.5405022766 0.207E-02 0.8478372155 0.0232230896 7431.6792
9 -295.5400452850 0.183E-02 0.8447202854 0.0231616291 8154.1963
10 -295.5398051708 0.168E-02 0.8429264657 0.0231317168 8586.8297
11 -295.5391797152 0.164E-02 0.8385292920 0.0230381186 8622.2383
12 -295.5397592383 0.164E-02 0.8424288276 0.0231232774 9141.3794
13 -295.5396382448 0.151E-02 0.8412020833 0.0231154316 9524.8905
14 -295.5399676459 0.143E-02 0.8436022667 0.0231661385 9970.9002
15 -295.5403782696 0.140E-02 0.8461789843 0.0232364773 10472.8768
16 -295.5402827340 0.133E-02 0.8448367021 0.0232438438 10539.8088
17 -295.5403507640 0.125E-02 0.8450788741 0.0232589585 10614.9673
18 -295.5404091596 0.118E-02 0.8446921933 0.0232872398 11121.1015
19 -295.5405618563 0.109E-02 0.8467700956 0.0232839530 11745.4732
20 -295.5407537420 0.106E-02 0.8474985395 0.0233284268 12332.1871
21 -295.5406282036 0.101E-02 0.8465969223 0.0233120681 12528.5581
22 -295.5406331348 0.976E-03 0.8471524855 0.0232975145 12670.5144
23 -295.5406227576 0.932E-03 0.8469804650 0.0232989663 12973.8679
24 -295.5405499354 0.895E-03 0.8466939272 0.0232809269 13216.9181
25 -295.5408942467 0.916E-03 0.8489374910 0.0233373794 13346.9194
26 -295.5409073934 0.879E-03 0.8493216431 0.0233402661 13445.7828
27 -295.5407855801 0.855E-03 0.8480520228 0.0233298745 14015.4558
28 -295.5408343345 0.825E-03 0.8485875828 0.0233309632 14565.5524
29 -295.5407249666 0.803E-03 0.8480033965 0.0233063955 15047.9824
30 -295.5406292648 0.782E-03 0.8471264652 0.0232981370 15446.5867
31 -295.5406834941 0.747E-03 0.8476532200 0.0233025859 15575.5920
32 -295.5406369235 0.724E-03 0.8470542298 0.0233018948 16101.9521
33 -295.5407036550 0.705E-03 0.8475216657 0.0233100157 16362.6720
34 -295.5406455751 0.683E-03 0.8476882779 0.0232863120 16806.0166
35 -295.5407713169 0.675E-03 0.8485352648 0.0233050198 17042.7925
36 -295.5409881178 0.692E-03 0.8499135064 0.0233402203 17189.0960
37 -295.5409234882 0.688E-03 0.8494792698 0.0233299731 17299.3298
38 -295.5407847686 0.684E-03 0.8484687704 0.0233114046 17607.8624
40 -295.5406631338 0.657E-03 0.8473082597 0.0233016276 17928.6978
41 -295.5405408385 0.653E-03 0.8465265291 0.0232818316 18142.1331
42 -295.5406770168 0.636E-03 0.8473531864 0.0233044923 18524.2203
43 -295.5405826036 0.628E-03 0.8468954091 0.0232834663 18968.4392
44 -295.5408003941 0.651E-03 0.8483931066 0.0233163919 19157.2407
45 -295.5408377319 0.638E-03 0.8486326835 0.0233229209 19545.5386
47 -295.5404753082 0.645E-03 0.8468464477 0.0232510431 19746.9178
48 -295.5404197696 0.634E-03 0.8461083710 0.0232504182 20019.8208
49 -295.5403079825 0.636E-03 0.8452429593 0.0232363595 20064.5968
50 -295.5402936837 0.623E-03 0.8452414718 0.0232313948 20336.7249
51 -295.5401484093 0.628E-03 0.8442418476 0.0232087125 20556.9477
52 -295.5401133091 0.617E-03 0.8441003553 0.0232014517 20684.6036
53 -295.5401658610 0.607E-03 0.8446625357 0.0232041164 20865.0616
54 -295.5401652754 0.590E-03 0.8443055817 0.0232134032 20968.6952
55 -295.5401376475 0.580E-03 0.8443657511 0.0232031831 21171.7639
56 -295.5401872533 0.572E-03 0.8448344871 0.0232071385 21360.7031
58 -295.5402581053 0.554E-03 0.8452875354 0.0232203265 21524.2857
59 -295.5402574323 0.544E-03 0.8451986689 0.0232219965 21771.6371
61 -295.5402767945 0.526E-03 0.8452574787 0.0232257844 21782.0033
62 -295.5403434627 0.521E-03 0.8455915211 0.0232391917 22050.0127
63 -295.5403495809 0.513E-03 0.8457241652 0.0232391104 22126.6575
64 -295.5403416921 0.505E-03 0.8456824999 0.0232361340 22250.5741
65 -295.5404470773 0.508E-03 0.8463854730 0.0232532713 22327.8792
67 -295.5403588106 0.503E-03 0.8460361493 0.0232320132 22461.3224
68 -295.5403384512 0.496E-03 0.8458588019 0.0232291112 22569.7247
69 -295.5404119345 0.494E-03 0.8462569198 0.0232427757 22708.2424
70 -295.5403708032 0.488E-03 0.8460037999 0.0232355852 22875.9762
71 -295.5403991465 0.482E-03 0.8460605421 0.0232447506 22960.2473
72 -295.5403197538 0.482E-03 0.8455560502 0.0232325812 23090.5628
73 -295.5402110672 0.488E-03 0.8446459282 0.0232214626 23252.4914
74 -295.5400885371 0.497E-03 0.8437732720 0.0232034624 23356.0212
75 -295.5400829762 0.490E-03 0.8438207426 0.0232002097 23622.4315
76 -295.5400922682 0.484E-03 0.8441149301 0.0231959632 23708.9171
77 -295.5401273619 0.478E-03 0.8442395268 0.0232036865 23735.2450
78 -295.5401651752 0.474E-03 0.8444394143 0.0232108115 23897.9122
79 -295.5402101923 0.470E-03 0.8448410567 0.0232160628 24017.6693
80 -295.5402016546 0.464E-03 0.8448722373 0.0232128254 24184.2071
81 -295.5401834835 0.459E-03 0.8446810386 0.0232120490 24388.4409
83 -295.5401264260 0.450E-03 0.8442682705 0.0232029782 24521.8248
84 -295.5402128510 0.452E-03 0.8445317054 0.0232250559 24651.4559
85 -295.5402483892 0.448E-03 0.8447588538 0.0232305853 24729.3661
86 -295.5401854819 0.447E-03 0.8443341820 0.0232207793 24880.0295
87 -295.5402864374 0.454E-03 0.8450765288 0.0232350105 24979.4258
88 -295.5403316576 0.451E-03 0.8452576892 0.0232456728 25068.9231
89 -295.5402819111 0.448E-03 0.8448458388 0.0232390609 25277.3839
91 -295.5402742058 0.438E-03 0.8444154645 0.0232479159 25435.8215
92 -295.5402624700 0.433E-03 0.8443573391 0.0232453532 25663.7928
94 -295.5401886891 0.429E-03 0.8439233981 0.0232324316 25910.3332
97 -295.5402842948 0.424E-03 0.8444829156 0.0232471965 26016.9380
98 -295.5402488828 0.421E-03 0.8443085990 0.0232406879 26221.9544
100 -295.5401877689 0.410E-03 0.8439759213 0.0232289541 26388.1632
103 -295.5401514033 0.399E-03 0.8438255730 0.0232217622 26504.2211
104 -295.5401689661 0.395E-03 0.8439501476 0.0232243317 26723.6839
105 -295.5402012722 0.393E-03 0.8441584444 0.0232294716 26861.4376
106 -295.5401708273 0.390E-03 0.8440722261 0.0232220426 26947.8170
107 -295.5401507418 0.387E-03 0.8439800442 0.0232178161 27099.6131
109 -295.5401369948 0.380E-03 0.8438765538 0.0232159842 27199.7720
111 -295.5400886453 0.380E-03 0.8437781853 0.0232037073 27332.4072
112 -295.5401002641 0.377E-03 0.8438777341 0.0232047558 27486.2839
113 -295.5400597965 0.376E-03 0.8436580925 0.0231977858 27514.4591
114 -295.5400598856 0.372E-03 0.8436788654 0.0231971932 27651.4206
115 -295.5400404661 0.370E-03 0.8435588388 0.0231943023 27940.2747
118 -295.5399710966 0.365E-03 0.8432114916 0.0231816342 27983.1140
119 -295.5399543982 0.362E-03 0.8431367926 0.0231780641 28054.6700
120 -295.5399211723 0.361E-03 0.8430850427 0.0231688961 28118.9632
121 -295.5399481985 0.359E-03 0.8433288957 0.0231718312 28240.3821
122 -295.5399811846 0.360E-03 0.8436483934 0.0231756696 28399.2419
123 -295.5399867257 0.357E-03 0.8437064355 0.0231761679 28405.8269
124 -295.5399560409 0.355E-03 0.8434688304 0.0231719403 28574.0341
125 -295.5399181572 0.355E-03 0.8432484795 0.0231654510 28681.7250
126 -295.5399555232 0.354E-03 0.8433964585 0.0231733443 28768.5383
127 -295.5399461383 0.351E-03 0.8433716305 0.0231707094 28826.3724
128 -295.5399658836 0.349E-03 0.8434361115 0.0231754661 28952.2413
129 -295.5399534403 0.346E-03 0.8433953682 0.0231727594 28997.3431
131 -295.5399936258 0.346E-03 0.8438093538 0.0231744317 29104.4797
132 -295.5400062071 0.343E-03 0.8438521897 0.0231775328 29116.2995
133 -295.5399583586 0.344E-03 0.8435234961 0.0231701830 29143.4873
134 -295.5399612007 0.342E-03 0.8434821565 0.0231722823 29232.5360
135 -295.5399763568 0.339E-03 0.8435549471 0.0231751648 29240.9131
136 -295.5400231638 0.340E-03 0.8438378452 0.0231829269 29327.5271
137 -295.5400397470 0.338E-03 0.8439111339 0.0231863267 29490.4849
138 -295.5399955580 0.339E-03 0.8436476966 0.0231786112 29573.9475
139 -295.5399998606 0.337E-03 0.8436064910 0.0231807432 29609.0100
141 -295.5399963535 0.332E-03 0.8435941173 0.0231788576 29699.2394
142 -295.5400305161 0.332E-03 0.8437026473 0.0231868034 29803.3681
143 -295.5400108567 0.330E-03 0.8435781339 0.0231841685 29898.2411
144 -295.5400052411 0.328E-03 0.8435030262 0.0231839601 29969.0450
145 -295.5399850664 0.326E-03 0.8434638428 0.0231785960 30037.0881
146 -295.5399450584 0.326E-03 0.8431562656 0.0231736852 30082.1624
147 -295.5399697136 0.324E-03 0.8433169474 0.0231781260 30230.3974
148 -295.5399698667 0.322E-03 0.8432610314 0.0231793974 30304.8217
149 -295.5399644298 0.320E-03 0.8432120324 0.0231789130 30375.4153
150 -295.5399316573 0.319E-03 0.8430147668 0.0231736282 30387.5983
151 -295.5399440215 0.318E-03 0.8430850698 0.0231757584 30483.3642
152 -295.5399526592 0.316E-03 0.8432040656 0.0231757936 30625.7961
153 -295.5399758425 0.314E-03 0.8434031017 0.0231785935 30737.0155
154 -295.5399846978 0.310E-03 0.8434018158 0.0231812695 30801.1606
155 -295.5399706020 0.308E-03 0.8433103450 0.0231787034 30957.2851
156 -295.5399744067 0.306E-03 0.8432996918 0.0231795913 31000.6933
157 -295.5399892040 0.304E-03 0.8434078633 0.0231816283 31110.3616
158 -295.5400130409 0.303E-03 0.8434961985 0.0231871271 31142.3952
159 -295.5399890536 0.302E-03 0.8433483545 0.0231829534 31243.7541
160 -295.5399717854 0.301E-03 0.8433175989 0.0231783899 31341.7261
161 -295.5399569126 0.299E-03 0.8432253599 0.0231756087 31365.2192
162 -295.5400030126 0.301E-03 0.8435258686 0.0231833270 31400.4646
163 -295.5399836099 0.300E-03 0.8433980067 0.0231803509 31520.4852
165 -295.5400178623 0.292E-03 0.8437080683 0.0231831697 31637.8383
167 -295.5400332018 0.289E-03 0.8437749190 0.0231868438 31699.8198
168 -295.5400390881 0.287E-03 0.8438033983 0.0231884423 31780.6351
169 -295.5400024508 0.288E-03 0.8435587467 0.0231826248 31895.9781
170 -295.5400152094 0.287E-03 0.8436650791 0.0231840201 32035.3040
171 -295.5400232610 0.285E-03 0.8437036776 0.0231855588 32112.0817
172 -295.5400615944 0.286E-03 0.8439078192 0.0231925930 32321.6580
174 -295.5401062560 0.290E-03 0.8440954857 0.0232027114 32334.0063
175 -295.5400966552 0.288E-03 0.8440594439 0.0232004430 32466.1559
176 -295.5400938351 0.286E-03 0.8440382157 0.0231997865 32526.8741
177 -295.5400878120 0.285E-03 0.8440229007 0.0231981330 32580.4852
179 -295.5400922513 0.282E-03 0.8440120007 0.0231992761 32596.0410
180 -295.5400819750 0.280E-03 0.8439053232 0.0231984725 32638.5845
181 -295.5400945410 0.279E-03 0.8439807814 0.0232001693 32745.2459
182 -295.5400827286 0.276E-03 0.8437073546 0.0232023816 32849.8437
184 -295.5401080704 0.273E-03 0.8437966628 0.0232081094 32872.6099
185 -295.5400918328 0.272E-03 0.8436996819 0.0232056666 32934.6021
186 -295.5400717777 0.272E-03 0.8436198653 0.0232013350 32958.6031
187 -295.5400679599 0.270E-03 0.8436791110 0.0231989324 33071.3645
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.228531 GB ] [ VIRT MEM : 35.328064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202635.995998 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41892398
.. >>>>> [ RES MEM : 30.228531 GB ] [ VIRT MEM : 35.328064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202636.083175 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41892398
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8556630446210793
Summary at N_det = 41935197
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.40401422
# PT2 -0.13605374 0.00027010
# rPT2 -0.13296900 0.00026397
#
# E+PT2 -295.54006796 0.00027010
# E+rPT2 -295.53698322 0.00026397
# ============ =============================
N_det = 41935197
N_states = 1
* State 1
< S^2 > = 1.189382627405114E-002
E = -295.404014223092
Variance = 0.843679111018692
PT norm = 0.152311957550764
PT2 = -0.136053736761586
rPT2 = -0.132968997964783
E+PT2 = -295.540067959854 +/- 2.700984967121723E-004
E+rPT2 = -295.536983221057 +/- 2.639745685379245E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.69133949083
Vee = 312.390518744463
Vecp = 0.000000000000000E+000
T = 295.039131712326
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1358 -295.61314127
-0.1380 -295.58728280
-0.1393 -295.58200922
-0.1413 -295.56583885
-0.1419 -295.56916436
-0.1455 -295.56308171
-0.1498 -295.56886075
=========== ===================
* Number of unique beta determinants 5136993
* Number of unique alpha determinants 5227036
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