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Ec/triazine/cc-pvdz/triazine.fci.out
Mickaël Véril d60a5b1a2c Update outputs
2020-11-16 09:46:09 +01:00

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Date: 16/11/2020 09:14:59
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : triazine
Task server running : tcp://172.28.0.179:41279
* mo_num 99
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096964 s ] [ CPU TIME: 8.205783 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113674 s ] [ CPU TIME: 9.355605 s ] <<<<< ..
* N_int 2
MO map initialized: 12253725
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117401 s ] [ CPU TIME: 9.611810 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119220 s ] [ CPU TIME: 9.737691 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011395 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130589 s ] [ CPU TIME: 10.506767 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134006 s ] [ CPU TIME: 10.734492 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138823 s ] [ CPU TIME: 11.032100 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011509 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143000 s ] [ CPU TIME: 11.282832 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147869 s ] [ CPU TIME: 11.610713 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149040 s ] [ CPU TIME: 11.691898 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013165 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.247867 s ] [ CPU TIME: 16.904893 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.256062 s ] [ CPU TIME: 17.453596 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013344 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.266864 s ] [ CPU TIME: 18.176494 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013355 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270088 s ] [ CPU TIME: 18.393186 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8075751
cpu time : 330.394642000000 s
wall time : 5.26476216316223 s ( x 62.7558533055464 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.112465 GB ] [ VIRT MEM : 5.170902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.929625 s ] [ CPU TIME: 342.543047 s ] <<<<< ..
Buffers : 34.05917 MB / core
21.90476 % in 3.79935812950134 s 122.754993438721 MB
Molecular integrals provided:
Size of MO map 128.668479919434 MB
Number of MO integrals: 6714895
cpu time : 329.745469000000 s
wall time : 5.82404208183289 s ( x 56.6179750020326 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.686115 GB ] [ VIRT MEM : 5.807888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.253023 s ] [ CPU TIME: 672.891824 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.686115 GB ] [ VIRT MEM : 5.807888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.255436 s ] [ CPU TIME: 673.063186 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.686825 GB ] [ VIRT MEM : 5.807888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.275647 s ] [ CPU TIME: 674.495974 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.686825 GB ] [ VIRT MEM : 5.807888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.276413 s ] [ CPU TIME: 674.550790 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.689842 GB ] [ VIRT MEM : 5.810875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.295589 s ] [ CPU TIME: 675.914674 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.689999 GB ] [ VIRT MEM : 5.810875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.343923 s ] [ CPU TIME: 679.286159 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.689999 GB ] [ VIRT MEM : 5.810875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.344689 s ] [ CPU TIME: 679.340302 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.689999 GB ] [ VIRT MEM : 5.813862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.346040 s ] [ CPU TIME: 679.428078 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.700432 GB ] [ VIRT MEM : 5.837322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.348428 s ] [ CPU TIME: 679.588330 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.700432 GB ] [ VIRT MEM : 5.837322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.349208 s ] [ CPU TIME: 679.643336 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.700432 GB ] [ VIRT MEM : 5.837322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.369221 s ] [ CPU TIME: 681.047837 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.700432 GB ] [ VIRT MEM : 5.837322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.370003 s ] [ CPU TIME: 681.103675 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.561012 GB ] [ VIRT MEM : 7.726795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.899367 s ] [ CPU TIME: 713.447907 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.561012 GB ] [ VIRT MEM : 7.726795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.940306 s ] [ CPU TIME: 714.510927 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.563164 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.971999 s ] [ CPU TIME: 716.618585 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.563164 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.973174 s ] [ CPU TIME: 716.700974 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.563164 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.992531 s ] [ CPU TIME: 717.594190 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.563164 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.994822 s ] [ CPU TIME: 717.755266 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.007951 s ] [ CPU TIME: 718.684161 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.008795 s ] [ CPU TIME: 718.743894 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.010201 s ] [ CPU TIME: 718.843252 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011048 s ] [ CPU TIME: 718.903114 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011405 s ] [ CPU TIME: 718.928782 s ] <<<<< ..
* Nuclear repulsion energy 212.1077265542655
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.021402 s ] [ CPU TIME: 719.636243 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.568947 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.031064 s ] [ CPU TIME: 720.319621 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.568947 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.031918 s ] [ CPU TIME: 720.380069 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.568947 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.043136 s ] [ CPU TIME: 721.174365 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.569401 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.078783 s ] [ CPU TIME: 723.698526 s ] <<<<< ..
* Energy of state 1 -278.7173193901126
* 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 : 1.570072 GB ] [ VIRT MEM : 7.796268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.129287 s ] [ CPU TIME: 727.261068 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.570072 GB ] [ VIRT MEM : 7.796268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.130223 s ] [ CPU TIME: 727.327461 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.570290 GB ] [ VIRT MEM : 7.799255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.132514 s ] [ CPU TIME: 727.481447 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.570290 GB ] [ VIRT MEM : 7.799255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.132939 s ] [ CPU TIME: 727.512379 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.570290 GB ] [ VIRT MEM : 7.799255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.133318 s ] [ CPU TIME: 727.539159 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7173193901126
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 93
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.572269 GB ] [ VIRT MEM : 7.809978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.172002 s ] [ CPU TIME: 729.619629 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.572670 GB ] [ VIRT MEM : 7.809978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.802605 s ] [ CPU TIME: 742.713851 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.573219 GB ] [ VIRT MEM : 7.809978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.847734 s ] [ CPU TIME: 745.898180 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.573269 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.908721 s ] [ CPU TIME: 750.217527 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2512060676629290E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.71731939
# PT2 -1.04942403 0.00000000
# rPT2 -0.69921147 0.00000000
#
# E+PT2 -279.76674342 0.00000000
# E+rPT2 -279.41653086 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.717319390113
Variance = 2.90628335344355
PT norm = 0.707720184714410
PT2 = -1.04942402514387
rPT2 = -0.699211471719578
E+PT2 = -279.766743415256 +/- 0.000000000000000E+000
E+rPT2 = -279.416530861832 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.573269 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.910484 s ] [ CPU TIME: 750.342807 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 212.107726554265
Ven = -1075.79720830119
Vee = 306.617453247766
Vecp = 0.000000000000000E+000
T = 278.354709109041
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.574352 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.928937 s ] [ CPU TIME: 751.647068 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.574352 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.932195 s ] [ CPU TIME: 751.871484 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.574352 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.935370 s ] [ CPU TIME: 752.088724 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.574589 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.959412 s ] [ CPU TIME: 753.775718 s ] <<<<< ..
* Energy of state 1 -278.7408262931063
* S^2 of state 1 0.2539632195613960E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.574757 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.011507 s ] [ CPU TIME: 757.464491 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.574757 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.011897 s ] [ CPU TIME: 757.492927 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7408262931063
.. >>>>> [ RES MEM : 1.578781 GB ] [ VIRT MEM : 7.812973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.019180 s ] [ CPU TIME: 758.008315 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.578781 GB ] [ VIRT MEM : 7.812973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.019596 s ] [ CPU TIME: 758.037864 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5348653905093670E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -279.7314974027 0.00 2.8655227401 0.4288508470 0.4286
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582024 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.467635 s ] [ CPU TIME: 773.978608 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.582024 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.468021 s ] [ CPU TIME: 774.006511 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 0.3279234972001142E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.74082629
# PT2 -0.99067111 0.00000000
# rPT2 -0.69333417 0.00000000
#
# E+PT2 -279.73149740 0.00000000
# E+rPT2 -279.43416046 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.539632195613960E-002
E = -278.740826293106
Variance = 2.86552274011692
PT norm = 0.654867045319306
PT2 = -0.990671109617377
rPT2 = -0.693334165470115
E+PT2 = -279.731497402724 +/- 0.000000000000000E+000
E+rPT2 = -279.434160458576 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.73701070043
Vee = 306.529581156718
Vecp = 0.000000000000000E+000
T = 278.358876696345
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6992 -281.51388903
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.582165 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.508611 s ] [ CPU TIME: 776.846045 s ] <<<<< ..
* Energy of state 1 -278.7527034121635
* S^2 of state 1 0.3120540120237173E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582333 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.564846 s ] [ CPU TIME: 780.824609 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.582333 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.565225 s ] [ CPU TIME: 780.852294 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7527034121635
.. >>>>> [ RES MEM : 1.582333 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.569521 s ] [ CPU TIME: 781.159921 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.582333 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.569898 s ] [ CPU TIME: 781.187654 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5402806028723717E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -279.7152771047 0.00 2.8389158513 0.4039586259 0.4231
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582344 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.009893 s ] [ CPU TIME: 797.878799 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.582344 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.010277 s ] [ CPU TIME: 797.906756 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 0.4907644802274182E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.75270341
# PT2 -0.96257369 0.00000000
# rPT2 -0.68561400 0.00000000
#
# E+PT2 -279.71527710 0.00000000
# E+rPT2 -279.43831741 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.120540120237173E-002
E = -278.752703412163
Variance = 2.83891585134361
PT norm = 0.635577395653831
PT2 = -0.962573692574909
rPT2 = -0.685614002322251
E+PT2 = -279.715277104738 +/- 0.000000000000000E+000
E+rPT2 = -279.438317414486 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.70274185614
Vee = 306.476134619248
Vecp = 0.000000000000000E+000
T = 278.366177270459
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6933 -279.80748930
-0.6992 -280.50200739
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.582386 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.051826 s ] [ CPU TIME: 800.811556 s ] <<<<< ..
* Energy of state 1 -278.7660041765079
* S^2 of state 1 0.1422311131610117E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.111995 s ] [ CPU TIME: 805.060948 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.112373 s ] [ CPU TIME: 805.088524 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7660041765079
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.116688 s ] [ CPU TIME: 805.397804 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.117066 s ] [ CPU TIME: 805.425181 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5511110275983810E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -279.7013714587 0.00 2.8144312740 0.3767832211 0.4674
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.601416 s ] [ CPU TIME: 825.668192 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.601815 s ] [ CPU TIME: 825.695520 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 0.6686820228947433E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.76600418
# PT2 -0.93536728 0.00000000
# rPT2 -0.67938603 0.00000000
#
# E+PT2 -279.70137146 0.00000000
# E+rPT2 -279.44539020 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.422311131610117E-002
E = -278.766004176508
Variance = 2.81443127399754
PT norm = 0.613826702843304
PT2 = -0.935367282239420
rPT2 = -0.679386026709522
E+PT2 = -279.701371458747 +/- 0.000000000000000E+000
E+rPT2 = -279.445390203217 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.68512894933
Vee = 306.439546423135
Vecp = 0.000000000000000E+000
T = 278.371851795425
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6856 -280.21693366
-0.6933 -279.98448777
-0.6992 -280.35091842
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.583092 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.645575 s ] [ CPU TIME: 828.668793 s ] <<<<< ..
* Energy of state 1 -278.7776531761335
* S^2 of state 1 0.6632740967081113E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 21
* Number of unique alpha determinants 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.583179 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.698831 s ] [ CPU TIME: 832.389417 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.583179 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.699210 s ] [ CPU TIME: 832.416725 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7776531761335
.. >>>>> [ RES MEM : 1.583179 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.703663 s ] [ CPU TIME: 832.731379 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.583179 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.704038 s ] [ CPU TIME: 832.758322 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5727718770503998E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -279.6900562153 0.00 2.7853014616 0.3583717500 0.5879
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.584007 GB ] [ VIRT MEM : 7.831009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.310934 s ] [ CPU TIME: 863.254205 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.584007 GB ] [ VIRT MEM : 7.831009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.311321 s ] [ CPU TIME: 863.278797 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 0.8242066613531553E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.77765318
# PT2 -0.91240304 0.00000000
# rPT2 -0.67168876 0.00000000
#
# E+PT2 -279.69005622 0.00000000
# E+rPT2 -279.44934194 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 6.632740967081113E-003
E = -278.777653176134
Variance = 2.78530146158572
PT norm = 0.598641587256147
PT2 = -0.912403039139916
rPT2 = -0.671688762038017
E+PT2 = -279.690056215273 +/- 0.000000000000000E+000
E+rPT2 = -279.449341938172 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.64055276138
Vee = 306.385564555510
Vecp = 0.000000000000000E+000
T = 278.369608475472
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6794 -279.79418339
-0.6856 -279.97450866
-0.6933 -279.94315747
-0.6992 -280.19040664
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.585094 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.530917 s ] [ CPU TIME: 878.548562 s ] <<<<< ..
* Energy of state 1 -278.7905670238038
* S^2 of state 1 0.1231991059450915E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 35
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.585266 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.582200 s ] [ CPU TIME: 882.071172 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.585266 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.582597 s ] [ CPU TIME: 882.099273 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7905670238038
.. >>>>> [ RES MEM : 1.585266 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.587142 s ] [ CPU TIME: 882.420773 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.585266 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.587536 s ] [ CPU TIME: 882.448782 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6160935759544373E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
77 -279.6789484333 0.00 2.7557604531 0.3400126595 0.9867
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.587086 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.590366 s ] [ CPU TIME: 942.849473 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.587086 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.590753 s ] [ CPU TIME: 942.876518 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 0.9949250602596883E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.79056702
# PT2 -0.88838141 0.00000000
# rPT2 -0.66296494 0.00000000
#
# E+PT2 -279.67894843 0.00000000
# E+rPT2 -279.45353196 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.231991059450915E-002
E = -278.790567023804
Variance = 2.75576045311153
PT norm = 0.583106044855168
PT2 = -0.888381409508342
rPT2 = -0.662964937815517
E+PT2 = -279.678948433312 +/- 0.000000000000000E+000
E+rPT2 = -279.453531961619 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.58227371303
Vee = 306.327011458669
Vecp = 0.000000000000000E+000
T = 278.356968676289
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6717 -279.77195179
-0.6794 -279.78205215
-0.6856 -279.88233914
-0.6933 -279.89283226
-0.6992 -280.06995274
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.591934 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.644151 s ] [ CPU TIME: 946.537825 s ] <<<<< ..
* Energy of state 1 -278.8095413929820
* S^2 of state 1 0.2125810497986661E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 67
* Number of unique alpha determinants 67
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.591972 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.709567 s ] [ CPU TIME: 951.043785 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.591972 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.709945 s ] [ CPU TIME: 951.070877 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8095413929820
.. >>>>> [ RES MEM : 1.591972 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.714707 s ] [ CPU TIME: 951.407466 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.591972 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.715079 s ] [ CPU TIME: 951.433890 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7027369737625122E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
52 -279.6434038773 0.135E-01 2.7109562385 0.3057132174 1.0024
154 -279.6652831942 0.00 2.7098480223 0.3190435949 1.5239
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.592350 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.253906 s ] [ CPU TIME: 1049.757730 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.592350 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.254285 s ] [ CPU TIME: 1049.782844 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 0.1244592843959022
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.80954139
# PT2 -0.85574180 0.00000000
# rPT2 -0.64875930 0.00000000
#
# E+PT2 -279.66528319 0.00000000
# E+rPT2 -279.45830069 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.125810497986661E-002
E = -278.809541392982
Variance = 2.70984802229311
PT norm = 0.564839441728543
PT2 = -0.855741801214273
rPT2 = -0.648759301437836
E+PT2 = -279.665283194196 +/- 0.000000000000000E+000
E+rPT2 = -279.458300694420 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.61981372933
Vee = 306.320144817624
Vecp = 0.000000000000000E+000
T = 278.382400964460
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6630 -279.67608466
-0.6717 -279.70851311
-0.6794 -279.73110636
-0.6856 -279.79354275
-0.6933 -279.82011063
-0.6992 -279.94376532
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.597179 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.352749 s ] [ CPU TIME: 1056.643627 s ] <<<<< ..
* Energy of state 1 -278.8335923886926
* S^2 of state 1 0.2594926138093996E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 114
* Number of unique alpha determinants 114
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.597336 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.455715 s ] [ CPU TIME: 1063.738663 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.597336 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.456096 s ] [ CPU TIME: 1063.766516 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8335923886926
.. >>>>> [ RES MEM : 1.597336 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.460616 s ] [ CPU TIME: 1064.090456 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.597336 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.460994 s ] [ CPU TIME: 1064.117895 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8760237693786621E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5107523965 0.164 2.6109147622 0.2208783407 1.1248
240 -279.6475543149 0.355E-02 2.6471595299 0.2934287074 2.1249
313 -279.6499460765 0.00 2.6509200901 0.2945786209 2.6639
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.597355 GB ] [ VIRT MEM : 7.843182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.143832 s ] [ CPU TIME: 1243.126131 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.597355 GB ] [ VIRT MEM : 7.843182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.144217 s ] [ CPU TIME: 1243.149746 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 0.1556809680201343
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.83359239
# PT2 -0.81635369 0.00000000
# rPT2 -0.63059414 0.00000000
#
# E+PT2 -279.64994608 0.00000000
# E+rPT2 -279.46418653 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.594926138093996E-002
E = -278.833592388693
Variance = 2.65092009013700
PT norm = 0.542750975023364
PT2 = -0.816353687763467
rPT2 = -0.630594136648871
E+PT2 = -279.649946076456 +/- 0.000000000000000E+000
E+rPT2 = -279.464186525341 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.64479015263
Vee = 306.298710120836
Vecp = 0.000000000000000E+000
T = 278.404761088837
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6488 -279.66851005
-0.6630 -279.67162100
-0.6717 -279.68793056
-0.6794 -279.70369626
-0.6856 -279.74249824
-0.6933 -279.76649775
-0.6992 -279.85042925
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.320664 s ] [ CPU TIME: 1271.162560 s ] <<<<< ..
* Energy of state 1 -278.8656478985083
* S^2 of state 1 0.2907348042292825E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 199
* Number of unique alpha determinants 200
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.380640 s ] [ CPU TIME: 1275.039787 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.381020 s ] [ CPU TIME: 1275.067414 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8656478985083
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.386118 s ] [ CPU TIME: 1275.432970 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.386513 s ] [ CPU TIME: 1275.461223 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1222597360610962E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5050343061 0.144 2.5243078488 0.2003665960 1.5500
273 -279.6281055376 0.431E-02 2.5607664294 0.2641212607 2.5780
430 -279.6272987246 0.368E-02 2.5656245383 0.2632128454 3.5793
591 -279.6299799668 0.302E-02 2.5723373437 0.2642257783 4.6182
628 -279.6315203589 0.00 2.5716960548 0.2650988846 4.8704
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.609959 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.276895 s ] [ CPU TIME: 1611.667908 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.609959 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.277278 s ] [ CPU TIME: 1611.690472 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 0.1967968170474409
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.86564790
# PT2 -0.76587246 0.00000000
# rPT2 -0.60538545 0.00000000
#
# E+PT2 -279.63152036 0.00000000
# E+rPT2 -279.47103335 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.907348042292825E-002
E = -278.865647898508
Variance = 2.57169605479932
PT norm = 0.514877543335493
PT2 = -0.765872460352481
rPT2 = -0.605385452201827
E+PT2 = -279.631520358861 +/- 0.000000000000000E+000
E+rPT2 = -279.471033350710 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.67640940900
Vee = 306.264494305507
Vecp = 0.000000000000000E+000
T = 278.438540650717
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6306 -279.63545956
-0.6488 -279.64807224
-0.6630 -279.65529856
-0.6717 -279.66672741
-0.6794 -279.67848383
-0.6856 -279.70360257
-0.6933 -279.72244493
=========== ===================
* Number of unique alpha determinants 330
* Number of unique beta determinants 330
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.339083 s ] [ CPU TIME: 1615.515777 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.340095 s ] [ CPU TIME: 1615.586359 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.341418 s ] [ CPU TIME: 1615.678065 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.342199 s ] [ CPU TIME: 1615.732315 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.342567 s ] [ CPU TIME: 1615.757890 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) 0.2796988934278488E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -278.8656852012 0.029111 0.210E-01
2 -278.9067193484 0.037581 0.152E-02
3 -278.9071754967 0.036865 0.605E-04
4 -278.9072283007 0.037521 0.225E-05
5 -278.9072311049 0.037493 0.151E-06
6 -278.9072312915 0.037469 0.588E-08
7 -278.9072312991 0.037468 0.207E-09
8 -278.9072312994 0.037467 0.497E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.612125 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.405743 s ] [ CPU TIME: 1620.173331 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.612125 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.406146 s ] [ CPU TIME: 1620.202407 s ] <<<<< ..
* Energy of state 1 -278.9072312993936
* S^2 of state 1 0.3746741404994997E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.612309 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.543859 s ] [ CPU TIME: 1629.083575 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.612309 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.544243 s ] [ CPU TIME: 1629.111247 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9072312993936
.. >>>>> [ RES MEM : 1.612309 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.554372 s ] [ CPU TIME: 1629.825413 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.612309 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.554772 s ] [ CPU TIME: 1629.853731 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1915923357009888E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6141221686 0.578E-03 2.4729419428 0.2328116521 2.5384
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.611870 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.709585 s ] [ CPU TIME: 1846.993216 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.611870 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.709932 s ] [ CPU TIME: 1847.014451 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2487984288825843
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.90723130
# PT2 -0.70685414 0.00027703
# rPT2 -0.57340444 0.00022473
#
# E+PT2 -279.61408544 0.00027703
# E+rPT2 -279.48063574 0.00022473
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.746741404994997E-002
E = -278.907231299394
Variance = 2.47420281412198
PT norm = 0.482423286881722
PT2 = -0.706854136933996
rPT2 = -0.573404443427307
E+PT2 = -279.614085436328 +/- 2.770285250215199E-004
E+rPT2 = -279.480635742821 +/- 2.247272512154587E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.97443049516
Vee = 306.389553531200
Vecp = 0.000000000000000E+000
T = 278.569919110303
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6054 -279.65280212
-0.6306 -279.64576156
-0.6488 -279.64892514
-0.6630 -279.65253477
-0.6717 -279.65930616
-0.6794 -279.66696646
-0.6856 -279.68300812
=========== ===================
* Number of unique alpha determinants 608
* Number of unique beta determinants 608
.. >>>>> [ RES MEM : 1.612228 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.760740 s ] [ CPU TIME: 1850.230642 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) 0.5315784364938736E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -278.9072419352 0.037487 0.236E-01
2 -278.9575433665 0.042124 0.182E-02
3 -278.9581582695 0.040676 0.679E-04
4 -278.9582324822 0.041059 0.417E-05
5 -278.9582376906 0.041004 0.213E-06
6 -278.9582379723 0.041010 0.692E-08
7 -278.9582379819 0.041014 0.259E-09
8 -278.9582379823 0.041014 0.879E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.807288 s ] [ CPU TIME: 1853.534365 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.807699 s ] [ CPU TIME: 1853.563979 s ] <<<<< ..
* Energy of state 1 -278.9582379822534
* S^2 of state 1 0.4101391569648880E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.953577 s ] [ CPU TIME: 1862.129000 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.953967 s ] [ CPU TIME: 1862.157535 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 79
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9582379822534
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.962151 s ] [ CPU TIME: 1862.743244 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.962551 s ] [ CPU TIME: 1862.772070 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 79
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3302271366119384E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5974900359 0.120E-02 2.3469014599 0.1985809539 4.4782
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.634708 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.092681 s ] [ CPU TIME: 2212.294828 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.634708 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.093060 s ] [ CPU TIME: 2212.320276 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 79
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3109903279616061
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.95823798
# PT2 -0.63992273 0.00049406
# rPT2 -0.53376335 0.00041210
#
# E+PT2 -279.59816071 0.00049406
# E+rPT2 -279.49200134 0.00041210
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.101391569648880E-002
E = -278.958237982253
Variance = 2.34736442395258
PT norm = 0.445969127956329
PT2 = -0.639922725807406
rPT2 = -0.533763352896072
E+PT2 = -279.598160708061 +/- 4.940597193322699E-004
E+rPT2 = -279.492001335149 +/- 4.120981513650015E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.99692357632
Vee = 306.325339621864
Vecp = 0.000000000000000E+000
T = 278.605619417942
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5734 -279.64503791
-0.6054 -279.64820934
-0.6306 -279.64612429
-0.6488 -279.64774168
-0.6630 -279.64997955
-0.6717 -279.65428568
-0.6794 -279.65940633
=========== ===================
* Number of unique alpha determinants 1029
* Number of unique beta determinants 1027
.. >>>>> [ RES MEM : 1.635254 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.330718 s ] [ CPU TIME: 2228.943856 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) 0.9954564273357391E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -278.9582875627 0.041058 0.259E-01
2 -279.0208183140 0.046852 0.221E-02
3 -279.0216843023 0.045349 0.729E-04
4 -279.0217787248 0.045881 0.186E-05
5 -279.0217819186 0.045907 0.790E-07
6 -279.0217820368 0.045902 0.344E-08
7 -279.0217820421 0.045903 0.128E-09
8 -279.0217820423 0.045904 0.438E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.641499 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.411071 s ] [ CPU TIME: 2234.713893 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.641499 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.411475 s ] [ CPU TIME: 2234.742847 s ] <<<<< ..
* Energy of state 1 -279.0217820423447
* S^2 of state 1 0.4590355452670192E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.641506 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.606526 s ] [ CPU TIME: 2244.969777 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.641506 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.606920 s ] [ CPU TIME: 2244.998422 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 95
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.0217820423447
.. >>>>> [ RES MEM : 1.641506 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.614477 s ] [ CPU TIME: 2245.539901 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.641506 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.614865 s ] [ CPU TIME: 2245.568294 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 95
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6074907779693604E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5848131876 0.553E-03 2.1942911220 0.1633704323 7.8824
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.688343 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.373859 s ] [ CPU TIME: 2863.328694 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.688343 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.374252 s ] [ CPU TIME: 2863.357477 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 95
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3867094367901756
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.02178204
# PT2 -0.56159500 0.00039277
# rPT2 -0.48285367 0.00033770
#
# E+PT2 -279.58337704 0.00039277
# E+rPT2 -279.50463571 0.00033770
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.590355452670192E-002
E = -279.021782042345
Variance = 2.18690912722074
PT norm = 0.403825360991685
PT2 = -0.561594996755331
rPT2 = -0.482853671801881
E+PT2 = -279.583377039100 +/- 3.927678553689643E-004
E+rPT2 = -279.504635714147 +/- 3.376978111029694E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.03370913557
Vee = 306.252889217795
Vecp = 0.000000000000000E+000
T = 278.651311321168
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5338 -279.62446668
-0.5734 -279.63248471
-0.6054 -279.63756330
-0.6306 -279.63875340
-0.6488 -279.64083409
-0.6630 -279.64300232
-0.6717 -279.64625898
=========== ===================
* Number of unique alpha determinants 1811
* Number of unique beta determinants 1809
.. >>>>> [ RES MEM : 1.688972 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.462706 s ] [ CPU TIME: 2869.644564 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) 0.1905487477779388E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.0218005369 0.045899 0.270E-01
2 -279.0944109383 0.046356 0.187E-02
3 -279.0952783098 0.044481 0.576E-04
4 -279.0953619125 0.044689 0.200E-05
5 -279.0953654256 0.044695 0.133E-06
6 -279.0953656528 0.044691 0.707E-08
7 -279.0953656642 0.044695 0.288E-09
8 -279.0953656646 0.044696 0.122E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.702011 GB ] [ VIRT MEM : 8.081749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.626840 s ] [ CPU TIME: 2881.431438 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.697922 GB ] [ VIRT MEM : 8.074860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.627893 s ] [ CPU TIME: 2881.507541 s ] <<<<< ..
* Energy of state 1 -279.0953656646454
* S^2 of state 1 0.4469598805230494E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.695160 GB ] [ VIRT MEM : 8.074181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.936990 s ] [ CPU TIME: 2896.219121 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.695160 GB ] [ VIRT MEM : 8.074181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.937400 s ] [ CPU TIME: 2896.248958 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -279.0953656646454
.. >>>>> [ RES MEM : 1.693111 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.946713 s ] [ CPU TIME: 2896.917228 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.693111 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.947120 s ] [ CPU TIME: 2896.946623 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10697
* Number of fragmented tasks 457
* Number of threads for PT2 72
* Memory (Gb) 0.1162377774715424
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5717556933 0.209E-02 1.9850699952 0.1284129639 7.4382
8 -279.5733163915 0.644E-03 1.9918110507 0.1288054544 8.9075
10 -279.5735824656 0.502E-03 1.9938828523 0.1288328366 10.2616
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.829910 GB ] [ VIRT MEM : 8.203468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.276387 s ] [ CPU TIME: 3630.497998 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.829910 GB ] [ VIRT MEM : 8.203468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.276813 s ] [ CPU TIME: 3630.528409 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 0.4715648724239125
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.09536566
# PT2 -0.47821680 0.00050240
# rPT2 -0.42363828 0.00044506
#
# E+PT2 -279.57358247 0.00050240
# E+rPT2 -279.51900394 0.00044506
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.469598805230494E-002
E = -279.095365664645
Variance = 1.99388285225458
PT norm = 0.358932913836311
PT2 = -0.478216800983539
rPT2 = -0.423638279702309
E+PT2 = -279.573582465629 +/- 5.024003369558877E-004
E+rPT2 = -279.519003944348 +/- 4.450617670314318E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.05943668986
Vee = 306.148192739193
Vecp = 0.000000000000000E+000
T = 278.708151731759
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4829 -279.62179702
-0.5338 -279.62289716
-0.5734 -279.62722980
-0.6054 -279.63105381
-0.6306 -279.63279095
-0.6488 -279.63476559
-0.6630 -279.63668688
=========== ===================
* Number of unique alpha determinants 3177
* Number of unique beta determinants 3173
.. >>>>> [ RES MEM : 1.831154 GB ] [ VIRT MEM : 8.199562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.425009 s ] [ CPU TIME: 3641.046806 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) 0.3667057305574417E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.0953805019 0.044677 0.266E-01
2 -279.1748772537 0.043784 0.179E-02
3 -279.1758590592 0.042151 0.666E-04
4 -279.1759616755 0.042362 0.181E-05
5 -279.1759651867 0.042359 0.991E-07
6 -279.1759653427 0.042355 0.453E-08
7 -279.1759653505 0.042356 0.188E-09
8 -279.1759653509 0.042357 0.801E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.849804 GB ] [ VIRT MEM : 8.223354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.875955 s ] [ CPU TIME: 3673.432796 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.841682 GB ] [ VIRT MEM : 8.209484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.877605 s ] [ CPU TIME: 3673.551766 s ] <<<<< ..
* Energy of state 1 -279.1759653508645
* S^2 of state 1 0.4235663384570740E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.835228 GB ] [ VIRT MEM : 8.200203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.311519 s ] [ CPU TIME: 3693.304187 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.835228 GB ] [ VIRT MEM : 8.200203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.311955 s ] [ CPU TIME: 3693.336186 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -279.1759653508645
.. >>>>> [ RES MEM : 1.834984 GB ] [ VIRT MEM : 8.197529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.323549 s ] [ CPU TIME: 3694.167844 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.834984 GB ] [ VIRT MEM : 8.197529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.323977 s ] [ CPU TIME: 3694.199235 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21794
* Number of fragmented tasks 657
* Number of threads for PT2 72
* Memory (Gb) 0.2271781027317047
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5702565397 0.836E-03 1.7771148994 0.0975913143 9.9745
7 -279.5695957952 0.597E-03 1.7702906699 0.0975786748 11.7030
8 -279.5689577810 0.699E-03 1.7653732384 0.0974959683 13.1036
10 -279.5690203376 0.579E-03 1.7650822213 0.0975341535 15.2771
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.067242 GB ] [ VIRT MEM : 8.404465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.679366 s ] [ CPU TIME: 4787.154956 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.067242 GB ] [ VIRT MEM : 8.404465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.679812 s ] [ CPU TIME: 4787.186956 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 0.5615352310276460
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.17596535
# PT2 -0.39305499 0.00057892
# rPT2 -0.35812552 0.00052747
#
# E+PT2 -279.56902034 0.00057892
# E+rPT2 -279.53409087 0.00052747
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.235663384570740E-002
E = -279.175965350864
Variance = 1.76508222129256
PT norm = 0.312304584573010
PT2 = -0.393054986756603
rPT2 = -0.358125517540327
E+PT2 = -279.569020337621 +/- 5.789174338522969E-004
E+rPT2 = -279.534090868405 +/- 5.274709966721703E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.06794902102
Vee = 306.024194744112
Vecp = 0.000000000000000E+000
T = 278.760062371780
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4236 -279.61656354
-0.4829 -279.61874834
-0.5338 -279.62021090
-0.5734 -279.62316046
-0.6054 -279.62604814
-0.6306 -279.62773876
-0.6488 -279.62947003
=========== ===================
* Number of unique alpha determinants 5710
* Number of unique beta determinants 5711
.. >>>>> [ RES MEM : 2.069321 GB ] [ VIRT MEM : 8.404465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.907476 s ] [ CPU TIME: 4803.331975 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) 0.7131704688072205E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.1759715722 0.042362 0.243E-01
2 -279.2584671962 0.035067 0.149E-02
3 -279.2594059943 0.033716 0.573E-04
4 -279.2595020551 0.033795 0.170E-05
5 -279.2595052330 0.033786 0.116E-06
6 -279.2595054170 0.033781 0.496E-08
7 -279.2595054261 0.033781 0.192E-09
8 -279.2595054265 0.033782 0.626E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.106113 GB ] [ VIRT MEM : 8.455746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.202367 s ] [ CPU TIME: 4896.315662 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.089836 GB ] [ VIRT MEM : 8.427906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.205021 s ] [ CPU TIME: 4896.506669 s ] <<<<< ..
* Energy of state 1 -279.2595054265065
* S^2 of state 1 0.3378161158343305E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.074352 GB ] [ VIRT MEM : 8.410156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.975207 s ] [ CPU TIME: 4932.090422 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.074352 GB ] [ VIRT MEM : 8.410156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.975689 s ] [ CPU TIME: 4932.125352 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -279.2595054265065
.. >>>>> [ RES MEM : 2.075397 GB ] [ VIRT MEM : 8.410156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.990307 s ] [ CPU TIME: 4933.174757 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.075397 GB ] [ VIRT MEM : 8.410156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.990787 s ] [ CPU TIME: 4933.209427 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 56876
* Number of fragmented tasks 13135
* Number of threads for PT2 72
* Memory (Gb) 0.4490587532520294
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5702696805 0.167E-02 1.5123308833 0.0707008078 12.5773
5 -279.5696921169 0.837E-03 1.5139133100 0.0704321118 16.5618
8 -279.5700101915 0.630E-03 1.5105967822 0.0707172104 18.0828
9 -279.5700834870 0.558E-03 1.5123390388 0.0706732127 20.4228
13 -279.5701219602 0.453E-03 1.5127680634 0.0706611662 21.8016
14 -279.5701354680 0.419E-03 1.5124010061 0.0706805284 23.4280
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.323982 GB ] [ VIRT MEM : 8.607826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.603873 s ] [ CPU TIME: 6615.490168 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.323982 GB ] [ VIRT MEM : 8.607826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.604345 s ] [ CPU TIME: 6615.524650 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 0.6514232185549482
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.25950543
# PT2 -0.31063004 0.00041881
# rPT2 -0.29012393 0.00039116
#
# E+PT2 -279.57013547 0.00041881
# E+rPT2 -279.54962936 0.00039116
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.378161158343305E-002
E = -279.259505426507
Variance = 1.51240100606532
PT norm = 0.265858098229754
PT2 = -0.310630041450007
rPT2 = -0.290123928858449
E+PT2 = -279.570135467957 +/- 4.188057474602062E-004
E+rPT2 = -279.549629355365 +/- 3.911584607672589E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.13435305593
Vee = 305.931739838996
Vecp = 0.000000000000000E+000
T = 278.835381236160
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3581 -279.61592320
-0.4236 -279.61619564
-0.4829 -279.61741679
-0.5338 -279.61854028
-0.5734 -279.62057845
-0.6054 -279.62270502
-0.6306 -279.62412676
=========== ===================
* Number of unique alpha determinants 10707
* Number of unique beta determinants 10710
.. >>>>> [ RES MEM : 2.328793 GB ] [ VIRT MEM : 8.607826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.168739 s ] [ CPU TIME: 6656.014347 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) 0.1404061578214169
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.2595086190 0.033782 0.205E-01
2 -279.3372993259 0.023730 0.108E-02
3 -279.3380907304 0.022835 0.499E-04
4 -279.3381804404 0.022778 0.115E-05
5 -279.3381830292 0.022760 0.692E-07
6 -279.3381831520 0.022752 0.290E-08
7 -279.3381831578 0.022752 0.135E-09
8 -279.3381831581 0.022752 0.580E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.398804 GB ] [ VIRT MEM : 8.710377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.189407 s ] [ CPU TIME: 6944.777114 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.365833 GB ] [ VIRT MEM : 8.654705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.194361 s ] [ CPU TIME: 6945.133266 s ] <<<<< ..
* Energy of state 1 -279.3381831580997
* S^2 of state 1 0.2275160687694243E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.333412 GB ] [ VIRT MEM : 8.617592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.504696 s ] [ CPU TIME: 7001.509493 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.333412 GB ] [ VIRT MEM : 8.617592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.505260 s ] [ CPU TIME: 7001.550839 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -279.3381831580997
.. >>>>> [ RES MEM : 2.343231 GB ] [ VIRT MEM : 8.627380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.533596 s ] [ CPU TIME: 7003.584826 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.343231 GB ] [ VIRT MEM : 8.627380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.534175 s ] [ CPU TIME: 7003.626689 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 131916
* Number of fragmented tasks 21230
* Number of threads for PT2 72
* Memory (Gb) 0.8928200542926789
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5779512281 0.523E-03 1.2818217259 0.0495654108 15.6008
4 -279.5761536135 0.155E-02 1.2697406289 0.0492225107 21.0585
5 -279.5762119740 0.118E-02 1.2707927075 0.0492058460 23.7531
7 -279.5758003015 0.120E-02 1.2657810929 0.0491903560 26.0634
9 -279.5759930385 0.942E-03 1.2647270500 0.0493019883 31.2082
12 -279.5759181996 0.738E-03 1.2635728206 0.0493106789 34.6770
14 -279.5761869370 0.663E-03 1.2630722982 0.0494396167 37.5674
17 -279.5761055488 0.536E-03 1.2604417058 0.0494989254 40.5488
18 -279.5758722897 0.558E-03 1.2599156049 0.0494329268 42.4004
19 -279.5757983754 0.532E-03 1.2596120824 0.0494206819 47.4113
22 -279.5758619980 0.522E-03 1.2612985025 0.0493930837 52.9474
24 -279.5759097137 0.501E-03 1.2616388926 0.0494032312 57.0540
27 -279.5757721739 0.455E-03 1.2603921455 0.0493946960 60.3634
29 -279.5756090473 0.438E-03 1.2587958859 0.0493880087 61.8522
30 -279.5754841473 0.449E-03 1.2577233565 0.0493753815 63.4363
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.044022 GB ] [ VIRT MEM : 9.226078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.931585 s ] [ CPU TIME: 11807.312667 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.044022 GB ] [ VIRT MEM : 9.226078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.932159 s ] [ CPU TIME: 11807.353902 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 0.7330322443536559
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.33818316
# PT2 -0.23727992 0.00043474
# rPT2 -0.22611639 0.00041429
#
# E+PT2 -279.57546307 0.00043474
# E+rPT2 -279.56429955 0.00041429
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.275160687694243E-002
E = -279.338183158100
Variance = 1.25775138538826
PT norm = 0.222195168512113
PT2 = -0.237279915514605
rPT2 = -0.226116392536728
E+PT2 = -279.575463073614 +/- 4.347437330527952E-004
E+rPT2 = -279.564299550636 +/- 4.142899511012253E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.17401328930
Vee = 305.837966618865
Vecp = 0.000000000000000E+000
T = 278.890136958069
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2901 -279.61612425
-0.3581 -279.61603490
-0.4236 -279.61614261
-0.4829 -279.61686240
-0.5338 -279.61765390
-0.5734 -279.61908077
-0.6054 -279.62064135
=========== ===================
* Number of unique beta determinants 21623
* Number of unique alpha determinants 21616
.. >>>>> [ RES MEM : 3.038418 GB ] [ VIRT MEM : 9.216400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.898964 s ] [ CPU TIME: 11948.211687 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) 0.2812874317169189
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.3381851211 0.022751 0.148E-01
2 -279.3995749897 0.010991 0.558E-03
3 -279.4000890863 0.010560 0.403E-04
4 -279.4001544418 0.010489 0.124E-05
5 -279.4001568277 0.010474 0.938E-07
6 -279.4001570047 0.010468 0.447E-08
7 -279.4001570142 0.010467 0.199E-09
8 -279.4001570147 0.010467 0.688E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.177574 GB ] [ VIRT MEM : 9.420513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.061479 s ] [ CPU TIME: 13025.961349 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.111740 GB ] [ VIRT MEM : 9.309666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.070185 s ] [ CPU TIME: 13026.587495 s ] <<<<< ..
* Energy of state 1 -279.4001570146826
* S^2 of state 1 0.1046694360502403E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.043457 GB ] [ VIRT MEM : 9.235931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.229699 s ] [ CPU TIME: 13089.566651 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.043457 GB ] [ VIRT MEM : 9.235931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.230494 s ] [ CPU TIME: 13089.623277 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -279.4001570146826
.. >>>>> [ RES MEM : 3.055691 GB ] [ VIRT MEM : 9.250473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.285836 s ] [ CPU TIME: 13093.598155 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.055691 GB ] [ VIRT MEM : 9.250473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.286649 s ] [ CPU TIME: 13093.656852 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 276140
* Number of fragmented tasks 30760
* Number of threads for PT2 72
* Memory (Gb) 1.780342656373978
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5800367833 0.138E-02 1.0262637341 0.0346102247 34.8489
5 -279.5810243168 0.927E-03 1.0324263574 0.0348218204 38.3113
7 -279.5812179952 0.943E-03 1.0381960822 0.0346918019 48.9150
9 -279.5800380516 0.104E-02 1.0310813769 0.0344605920 51.7429
11 -279.5800874663 0.889E-03 1.0331834421 0.0344048686 52.8379
12 -279.5803896676 0.867E-03 1.0354314175 0.0344593055 57.9829
13 -279.5806859497 0.852E-03 1.0388238637 0.0344818748 60.1503
14 -279.5807939393 0.795E-03 1.0389957584 0.0345102051 70.0106
15 -279.5809649188 0.759E-03 1.0392081801 0.0345626457 72.7999
19 -279.5807077928 0.617E-03 1.0368841943 0.0345076625 77.1445
20 -279.5811088785 0.712E-03 1.0395180420 0.0345755279 84.5009
22 -279.5812965599 0.668E-03 1.0392209110 0.0346481350 87.5469
24 -279.5813743319 0.640E-03 1.0405373153 0.0346315708 91.3490
25 -279.5814928726 0.605E-03 1.0406178556 0.0346758559 100.8702
28 -279.5814496813 0.551E-03 1.0399109050 0.0346913615 108.9119
30 -279.5814966441 0.515E-03 1.0401811882 0.0347140149 117.9460
32 -279.5815971716 0.489E-03 1.0414207210 0.0347082724 120.1714
33 -279.5816217578 0.474E-03 1.0416619265 0.0347136097 122.5733
34 -279.5816314771 0.463E-03 1.0415495408 0.0347192515 125.7248
36 -279.5816996362 0.440E-03 1.0423376297 0.0347190169 127.1410
37 -279.5816443778 0.431E-03 1.0416244263 0.0347183434 130.4295
38 -279.5816201448 0.420E-03 1.0412649018 0.0347210671 132.0729
39 -279.5817264915 0.423E-03 1.0423852876 0.0347308362 135.6130
40 -279.5817394600 0.412E-03 1.0426810782 0.0347278267 137.5489
41 -279.5817571259 0.395E-03 1.0430918380 0.0347117902 140.5219
42 -279.5816692084 0.396E-03 1.0423062233 0.0347037638 144.6609
43 -279.5815945318 0.394E-03 1.0416262623 0.0346952952 148.7731
45 -279.5816364471 0.381E-03 1.0419423910 0.0347013558 152.2230
47 -279.5816766816 0.360E-03 1.0424713073 0.0346980112 154.4070
48 -279.5817416346 0.358E-03 1.0427517714 0.0347140488 156.4099
49 -279.5816475688 0.363E-03 1.0421762052 0.0346967760 163.1220
50 -279.5816085189 0.358E-03 1.0417446477 0.0346942365 170.3300
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.743431 GB ] [ VIRT MEM : 9.719017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.489670 s ] [ CPU TIME: 25305.336971 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.743431 GB ] [ VIRT MEM : 9.719017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.490439 s ] [ CPU TIME: 25305.391894 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 0.7957558093303249
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.40015701
# PT2 -0.18133721 0.00033880
# rPT2 -0.17526183 0.00032745
#
# E+PT2 -279.58149423 0.00033880
# E+rPT2 -279.57541884 0.00032745
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.046694360502403E-002
E = -279.400157014683
Variance = 1.04133048956686
PT norm = 0.186184368277904
PT2 = -0.181337212761538
rPT2 = -0.175261828261190
E+PT2 = -279.581494227444 +/- 3.387997561030632E-004
E+rPT2 = -279.575418842944 +/- 3.274488659266664E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.22310048763
Vee = 305.781952906153
Vecp = 0.000000000000000E+000
T = 278.933264012533
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2261 -279.61373964
-0.2901 -279.61491482
-0.3581 -279.61528823
-0.4236 -279.61554688
-0.4829 -279.61613183
-0.5338 -279.61677542
-0.5734 -279.61786423
=========== ===================
* Number of unique beta determinants 46669
* Number of unique alpha determinants 46842
.. >>>>> [ RES MEM : 3.805313 GB ] [ VIRT MEM : 9.776409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.853500 s ] [ CPU TIME: 25833.785991 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) 0.5730734281241894
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4001572542 0.010467 0.752E-02
2 -279.4327534731 0.002483 0.243E-03
3 -279.4331128509 0.002356 0.255E-04
4 -279.4331559156 0.002393 0.362E-05
5 -279.4331617418 0.002417 0.536E-06
6 -279.4331625412 0.002421 0.276E-07
7 -279.4331625952 0.002421 0.137E-08
8 -279.4331625981 0.002421 0.608E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.062752 GB ] [ VIRT MEM : 10.163502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 426.699311 s ] [ CPU TIME: 29881.113697 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.784489 GB ] [ VIRT MEM : 9.795815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 426.733469 s ] [ CPU TIME: 29883.566226 s ] <<<<< ..
* Energy of state 1 -279.4331625981204
* S^2 of state 1 0.2421055256097876E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.722172 GB ] [ VIRT MEM : 9.730522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.880200 s ] [ CPU TIME: 29975.534645 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.722172 GB ] [ VIRT MEM : 9.730522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.881362 s ] [ CPU TIME: 29975.618433 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -279.4331625981204
.. >>>>> [ RES MEM : 3.761192 GB ] [ VIRT MEM : 9.770569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.995606 s ] [ CPU TIME: 29983.822634 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.761192 GB ] [ VIRT MEM : 9.770569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.996711 s ] [ CPU TIME: 29983.902377 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 525088
* Number of fragmented tasks 37557
* Number of threads for PT2 72
* Memory (Gb) 3.555387860536575
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5863677817 0.268E-02 0.9260259334 0.0276010070 75.5787
5 -279.5881426181 0.194E-02 0.9424687933 0.0277254051 80.5263
6 -279.5892124737 0.193E-02 0.9458550258 0.0280295844 83.3792
7 -279.5888720932 0.165E-02 0.9421378664 0.0280004324 92.6965
8 -279.5879322939 0.138E-02 0.9370094885 0.0278346468 102.3383
10 -279.5881394938 0.109E-02 0.9402668363 0.0278076501 106.7218
11 -279.5876665487 0.110E-02 0.9374709257 0.0277287371 113.3728
12 -279.5873968455 0.104E-02 0.9344740093 0.0277300574 116.9008
13 -279.5874518303 0.953E-03 0.9351991096 0.0277152492 125.5542
15 -279.5876889591 0.836E-03 0.9382564422 0.0277220974 142.2252
18 -279.5873564113 0.741E-03 0.9376613754 0.0276108677 154.6250
20 -279.5872235243 0.670E-03 0.9369321407 0.0275865902 163.9762
22 -279.5870067407 0.627E-03 0.9342738126 0.0275792144 179.2912
23 -279.5870424000 0.600E-03 0.9346156194 0.0275871330 181.3471
24 -279.5872805468 0.596E-03 0.9360728582 0.0276185620 186.1703
25 -279.5873214223 0.573E-03 0.9367289580 0.0276179504 191.3212
28 -279.5872860841 0.524E-03 0.9360136518 0.0276226598 204.8762
29 -279.5873381562 0.509E-03 0.9365911672 0.0276327676 209.6114
30 -279.5873329127 0.491E-03 0.9365228866 0.0276296548 219.9592
32 -279.5873217660 0.476E-03 0.9366034856 0.0276311468 235.6000
34 -279.5872071074 0.499E-03 0.9363769136 0.0276080351 244.4263
35 -279.5870825892 0.501E-03 0.9356579205 0.0275869136 249.7623
36 -279.5872246576 0.507E-03 0.9368204949 0.0276006678 256.2322
39 -279.5871551556 0.472E-03 0.9353554985 0.0276192380 259.9462
41 -279.5871651339 0.487E-03 0.9356366760 0.0276116223 267.2903
42 -279.5871636437 0.476E-03 0.9357940628 0.0276092244 280.3482
44 -279.5871759887 0.484E-03 0.9356581850 0.0276166996 283.1211
45 -279.5870653862 0.486E-03 0.9348492875 0.0275991545 286.4797
47 -279.5870944908 0.453E-03 0.9349872705 0.0276030088 300.4984
49 -279.5870533039 0.436E-03 0.9347186094 0.0275948081 301.7512
50 -279.5870267111 0.428E-03 0.9345680711 0.0275896333 309.3012
51 -279.5870564776 0.420E-03 0.9344500370 0.0276022406 320.5416
53 -279.5870339181 0.405E-03 0.9342592813 0.0275969186 323.3262
54 -279.5870569276 0.398E-03 0.9346156947 0.0275965327 327.1732
55 -279.5870049439 0.394E-03 0.9343534244 0.0275878477 334.7683
56 -279.5870208460 0.387E-03 0.9343126989 0.0275928079 339.1782
58 -279.5870128887 0.382E-03 0.9342032641 0.0275931157 342.4566
60 -279.5870071204 0.370E-03 0.9342789526 0.0275891420 353.5122
63 -279.5871267216 0.372E-03 0.9347853813 0.0276175602 364.9923
65 -279.5870464183 0.376E-03 0.9345419912 0.0275967518 368.4123
69 -279.5870797067 0.358E-03 0.9343066778 0.0276164524 375.0965
71 -279.5869910831 0.354E-03 0.9337616250 0.0276010328 387.7284
73 -279.5868985641 0.351E-03 0.9331914542 0.0275864370 392.9153
75 -279.5868579226 0.345E-03 0.9327125360 0.0275825451 401.1654
76 -279.5868440970 0.329E-03 0.9327111221 0.0275769058 404.2942
78 -279.5869158375 0.324E-03 0.9330570059 0.0275914552 412.1340
79 -279.5869134505 0.320E-03 0.9329293760 0.0275936202 415.4595
81 -279.5868850410 0.315E-03 0.9328926193 0.0275862805 424.2553
82 -279.5868327998 0.315E-03 0.9325224175 0.0275788162 427.0583
84 -279.5868807809 0.310E-03 0.9325927130 0.0275927519 431.9494
86 -279.5869328519 0.305E-03 0.9328858914 0.0276027247 440.0075
87 -279.5869588783 0.302E-03 0.9329666255 0.0276085429 449.9922
90 -279.5868900977 0.279E-03 0.9327032258 0.0275920095 451.4432
92 -279.5868691726 0.273E-03 0.9325832949 0.0275864542 461.4652
95 -279.5868470783 0.267E-03 0.9323868428 0.0275846007 469.8783
96 -279.5868433584 0.264E-03 0.9323217500 0.0275859244 472.9866
98 -279.5869433281 0.271E-03 0.9329521572 0.0276038706 477.0914
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.067833 GB ] [ VIRT MEM : 9.701794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 909.587335 s ] [ CPU TIME: 64217.016837 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.067833 GB ] [ VIRT MEM : 9.701794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 909.588498 s ] [ CPU TIME: 64217.100438 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8271233060682475
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.43316260
# PT2 -0.15374800 0.00027008
# rPT2 -0.14961809 0.00026282
#
# E+PT2 -279.58691060 0.00027008
# E+rPT2 -279.58278069 0.00026282
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.421055256097876E-003
E = -279.433162598120
Variance = 0.932556239306387
PT norm = 0.166141575864084
PT2 = -0.153747999040407
rPT2 = -0.149618087495549
E+PT2 = -279.586910597161 +/- 2.700776291739702E-004
E+rPT2 = -279.582780685616 +/- 2.628229219537464E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.24747822715
Vee = 305.747814786115
Vecp = 0.000000000000000E+000
T = 278.958774288653
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1753 -279.62573327
-0.2261 -279.61794400
-0.2901 -279.61693351
-0.3581 -279.61659077
-0.4236 -279.61649550
-0.4829 -279.61677782
-0.5338 -279.61718510
=========== ===================
* Number of unique beta determinants 91179
* Number of unique alpha determinants 92121
.. >>>>> [ RES MEM : 4.212532 GB ] [ VIRT MEM : 9.840546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 928.011712 s ] [ CPU TIME: 65538.927018 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) 1.141404934227467
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4331626149 0.002421 0.188E-02
2 -279.4411237068 0.001880 0.411E-03
3 -279.4416181851 0.002049 0.747E-04
4 -279.4418373322 0.002276 0.268E-04
5 -279.4418816966 0.002317 0.108E-05
6 -279.4418846568 0.002286 0.172E-06
7 -279.4418850379 0.002272 0.228E-07
8 -279.4418850942 0.002267 0.302E-08
9 -279.4418851013 0.002267 0.249E-09
10 -279.4418851019 0.002268 0.193E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.804607 GB ] [ VIRT MEM : 10.546085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1104.271112 s ] [ CPU TIME: 78020.326325 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.189415 GB ] [ VIRT MEM : 9.812187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1104.378020 s ] [ CPU TIME: 78027.396361 s ] <<<<< ..
* Energy of state 1 -279.4418851018841
* S^2 of state 1 0.2267799619572368E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.185242 GB ] [ VIRT MEM : 9.805328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1112.932856 s ] [ CPU TIME: 78167.917760 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 4.185242 GB ] [ VIRT MEM : 9.805328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1112.934715 s ] [ CPU TIME: 78168.051679 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -279.4418851018841
.. >>>>> [ RES MEM : 4.262424 GB ] [ VIRT MEM : 9.883949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1113.222986 s ] [ CPU TIME: 78188.755395 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 4.262424 GB ] [ VIRT MEM : 9.883949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1113.224834 s ] [ CPU TIME: 78188.888470 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1034956
* Number of fragmented tasks 39944
* Number of threads for PT2 72
* Memory (Gb) 7.105514936596155
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5874479439 0.224E-02 0.8991309052 0.0254548213 117.4467
4 -279.5891914612 0.240E-02 0.9072935905 0.0259164476 135.5865
5 -279.5886516407 0.190E-02 0.9025966785 0.0258305166 159.4176
6 -279.5881893314 0.161E-02 0.8991598530 0.0257538648 161.6835
7 -279.5881828200 0.139E-02 0.8990976323 0.0257909686 175.7885
9 -279.5885504111 0.109E-02 0.9024784157 0.0258195692 203.5836
11 -279.5885755965 0.881E-03 0.9005536031 0.0259021705 211.1986
13 -279.5884915406 0.739E-03 0.9003593834 0.0258727286 225.4625
14 -279.5883441582 0.657E-03 0.9003030456 0.0258205477 251.2955
15 -279.5882148449 0.625E-03 0.8988996062 0.0258131575 257.2053
18 -279.5885694660 0.556E-03 0.9023091349 0.0258398253 271.9146
19 -279.5885429787 0.526E-03 0.9030273258 0.0258179213 277.9585
20 -279.5884194544 0.514E-03 0.9032894268 0.0257675824 306.5710
22 -279.5884884479 0.504E-03 0.9046663155 0.0257456991 317.9265
23 -279.5885420907 0.484E-03 0.9053106409 0.0257463495 323.2955
24 -279.5886154348 0.469E-03 0.9052714593 0.0257794372 330.6923
25 -279.5885161552 0.461E-03 0.9046609775 0.0257620673 351.8715
27 -279.5883815095 0.436E-03 0.9040417030 0.0257325091 358.3290
28 -279.5885789314 0.465E-03 0.9051950793 0.0257638119 363.5525
29 -279.5885740998 0.449E-03 0.9048603192 0.0257720991 384.2235
30 -279.5888246659 0.448E-03 0.9056499177 0.0258378108 389.2365
31 -279.5887451414 0.440E-03 0.9046475655 0.0258337296 390.7672
32 -279.5887232034 0.427E-03 0.9038378855 0.0258458455 422.2706
35 -279.5888479033 0.417E-03 0.9042957886 0.0258771949 444.9936
37 -279.5887415166 0.411E-03 0.9030653474 0.0258770819 460.4528
38 -279.5887057560 0.434E-03 0.9028157951 0.0258686640 472.2644
39 -279.5886321645 0.429E-03 0.9023340476 0.0258577091 474.8655
40 -279.5886693003 0.420E-03 0.9023529418 0.0258709327 484.8716
43 -279.5885417929 0.423E-03 0.9015232562 0.0258519773 502.3268
44 -279.5885695207 0.414E-03 0.9014921616 0.0258624407 522.0274
47 -279.5886942363 0.370E-03 0.9027439128 0.0258694553 539.7301
48 -279.5886490218 0.365E-03 0.9024680011 0.0258634154 547.3246
49 -279.5886186258 0.359E-03 0.9025248216 0.0258514897 559.0426
51 -279.5886239905 0.347E-03 0.9020293620 0.0258654454 574.5576
53 -279.5884808401 0.333E-03 0.9014122816 0.0258350894 579.7216
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