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Ec/output/tetrazine.nofci.out

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Added outputs in output
2021-06-21 14:01:29 +02:00
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform tetrazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 25/05/2021 23:02:10
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : tetrazine
Task server running : tcp://10.131.5.81:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012852 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000430 s ] [ CPU TIME: 0.023369 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016296 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040594 s ] [ CPU TIME: 0.610343 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270305 s ] [ CPU TIME: 29.783735 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.272402 s ] [ CPU TIME: 30.049750 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.274138 s ] [ CPU TIME: 30.270812 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.344627 s ] [ CPU TIME: 39.218432 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.345334 s ] [ CPU TIME: 39.308223 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.346010 s ] [ CPU TIME: 39.394524 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.349900 s ] [ CPU TIME: 39.850024 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.353397 s ] [ CPU TIME: 40.276591 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.357549 s ] [ CPU TIME: 40.750255 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.358625 s ] [ CPU TIME: 40.887633 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017094 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.361682 s ] [ CPU TIME: 41.270998 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019569 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.474566 s ] [ CPU TIME: 51.604907 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.477006 s ] [ CPU TIME: 51.918958 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.480011 s ] [ CPU TIME: 52.301407 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.482583 s ] [ CPU TIME: 52.628603 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.485059 s ] [ CPU TIME: 52.943580 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 0.000000 1.194211 0.661330
N 7.000000 0.000000 -1.194211 0.661330
N 7.000000 0.000000 1.194211 -0.661330
N 7.000000 0.000000 -1.194211 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0776 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 73.1072196960449 MB
Number of AO integrals : 6529765
cpu time : 286.706979000000 s
wall time : 2.50459599494934 s ( x 114.472345870616 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.121761 GB ] [ VIRT MEM : 8.897217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.780098 s ] [ CPU TIME: 317.019077 s ] <<<<< ..
Read mo_coef
Buffers : 29.37022 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.744591 GB ] [ VIRT MEM : 11.083763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.960086 s ] [ CPU TIME: 333.366387 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.744591 GB ] [ VIRT MEM : 11.083763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.960794 s ] [ CPU TIME: 333.460659 s ] <<<<< ..
2.000000 % in 2.51248502731323 s 97.3198852539062 MB
Molecular integrals provided:
Size of MO map 97.4117431640625 MB
Number of MO integrals: 5191632
cpu time : 292.683802000000 s
wall time : 3.15844798088074 s ( x 92.6669692746957 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.949074 s ] [ CPU TIME: 611.164799 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.953927 s ] [ CPU TIME: 611.777684 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.969201 s ] [ CPU TIME: 613.722029 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.969907 s ] [ CPU TIME: 613.809116 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.547543 GB ] [ VIRT MEM : 9.439171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.977207 s ] [ CPU TIME: 614.742183 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.548523 GB ] [ VIRT MEM : 9.443081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.988308 s ] [ CPU TIME: 616.153070 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.548523 GB ] [ VIRT MEM : 9.443081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.989013 s ] [ CPU TIME: 616.242993 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.274540 GB ] [ VIRT MEM : 11.564854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.144125 s ] [ CPU TIME: 636.088094 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.274540 GB ] [ VIRT MEM : 11.564854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.144819 s ] [ CPU TIME: 636.180846 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.274540 GB ] [ VIRT MEM : 11.564854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.146877 s ] [ CPU TIME: 636.440597 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.170039 s ] [ CPU TIME: 639.391506 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.219335 s ] [ CPU TIME: 645.682326 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.220073 s ] [ CPU TIME: 645.777312 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.255300 s ] [ CPU TIME: 650.285621 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.280022 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.275285 s ] [ CPU TIME: 652.823999 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.280022 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.275531 s ] [ CPU TIME: 652.857709 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.280022 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.280037 s ] [ CPU TIME: 653.427662 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.285469 GB ] [ VIRT MEM : 11.627949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.302178 s ] [ CPU TIME: 656.243234 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.628082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.471193 s ] [ CPU TIME: 677.699290 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.472008 s ] [ CPU TIME: 677.804376 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.476288 s ] [ CPU TIME: 678.348177 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.477105 s ] [ CPU TIME: 678.452216 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.477761 s ] [ CPU TIME: 678.537262 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.478427 s ] [ CPU TIME: 678.620478 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.482326 s ] [ CPU TIME: 679.115699 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.536155 s ] [ CPU TIME: 685.951535 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.544178 s ] [ CPU TIME: 686.971594 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.556015 s ] [ CPU TIME: 688.475708 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.327747 GB ] [ VIRT MEM : 11.689720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.570880 s ] [ CPU TIME: 690.241772 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.327747 GB ] [ VIRT MEM : 11.689720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.571336 s ] [ CPU TIME: 690.304103 s ] <<<<< ..
* Energy of state 1 -294.6119832057059
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.764719 s ] [ CPU TIME: 714.867388 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.765464 s ] [ CPU TIME: 714.962672 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.772439 s ] [ CPU TIME: 715.848815 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.776035 s ] [ CPU TIME: 716.305765 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.328201 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.776663 s ] [ CPU TIME: 716.386792 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.328423 GB ] [ VIRT MEM : 11.690010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.784142 s ] [ CPU TIME: 717.336139 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6119832057059
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 88
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.332767 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.810886 s ] [ CPU TIME: 719.003065 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.980517 s ] [ CPU TIME: 740.718858 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.000047 s ] [ CPU TIME: 742.749007 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.000963 s ] [ CPU TIME: 742.749601 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.001487 s ] [ CPU TIME: 742.749830 s ] <<<<< ..
Overlap of perturbed states:
0.628621299606824
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.5045087331235640E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.61198321
# PT2 -1.21985887 0.00000000
# rPT2 -0.74901321 0.00000000
#
# E+PT2 -295.83184208 0.00000000
# E+rPT2 -295.36099642 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.611983205706
Variance = 3.07680304334232 +/- 0.000000000000000E+000
PT norm = 0.792856418027138 +/- 0.000000000000000E+000
PT2 = -1.21985887423926 +/- 0.000000000000000E+000
rPT2 = -0.749013214142385 +/- 0.000000000000000E+000
E+PT2 = -295.831842079945 +/- 0.000000000000000E+000
E+rPT2 = -295.360996419848 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.333115 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.286456 s ] [ CPU TIME: 743.037277 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 = 212.857674383018
Ven = -1115.39747626138
Vee = 313.479535109837
Vecp = 0.000000000000000E+000
T = 294.448283562814
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.341946 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.389871 s ] [ CPU TIME: 756.038214 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.341949 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.414930 s ] [ CPU TIME: 759.219240 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.341949 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.445311 s ] [ CPU TIME: 763.071401 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.341949 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.510375 s ] [ CPU TIME: 771.309818 s ] <<<<< ..
* Saved determinants 5
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.342480 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.866713 s ] [ CPU TIME: 816.422818 s ] <<<<< ..
* Energy of state 1 -294.6475323448585
* S^2 of state 1 0.1313702691282186E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.342659 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.113665 s ] [ CPU TIME: 846.839777 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 1.342659 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.114127 s ] [ CPU TIME: 846.898241 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6475323448585
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.510486529617071
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4103173236846448E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.64753234
# PT2 -1.12222983 0.00000000
# rPT2 -0.74295918 0.00000000
#
# E+PT2 -295.76976217 0.00000000
# E+rPT2 -295.39049152 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.313702691282186E-002
E = -294.647532344859
Variance = 3.01018931375218 +/- 0.000000000000000E+000
PT norm = 0.714483400518914 +/- 0.000000000000000E+000
PT2 = -1.12222982780342 +/- 0.000000000000000E+000
rPT2 = -0.742959176264832 +/- 0.000000000000000E+000
E+PT2 = -295.769762172662 +/- 0.000000000000000E+000
E+rPT2 = -295.390491521123 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.51389840855
Vee = 313.478782787804
Vecp = 0.000000000000000E+000
T = 294.529908892872
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7490 -299.01016761
=========== ===================
* Saved determinants 10
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.350491 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.894797 s ] [ CPU TIME: 928.712657 s ] <<<<< ..
* Energy of state 1 -294.6739099386144
* S^2 of state 1 0.3173523354771322E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.350502 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.410575 s ] [ CPU TIME: 990.055305 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 1.350502 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.411019 s ] [ CPU TIME: 990.113116 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6739099386144
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.440421778870338
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7382553005613902E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.67390994
# PT2 -1.05111822 0.00000000
# rPT2 -0.72972947 0.00000000
#
# E+PT2 -295.72502816 0.00000000
# E+rPT2 -295.40363941 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.173523354771322E-002
E = -294.673909938614
Variance = 2.94778408089222 +/- 0.000000000000000E+000
PT norm = 0.663642809702883 +/- 0.000000000000000E+000
PT2 = -1.05111822432179 +/- 0.000000000000000E+000
rPT2 = -0.729729472117632 +/- 0.000000000000000E+000
E+PT2 = -295.725028162936 +/- 0.000000000000000E+000
E+rPT2 = -295.403639410732 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.60141661952
Vee = 313.468886398382
Vecp = 0.000000000000000E+000
T = 294.600945899508
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7430 -296.12885612
-0.7490 -296.87600653
=========== ===================
* Saved determinants 20
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.352104 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.343852 s ] [ CPU TIME: 1094.693134 s ] <<<<< ..
* Energy of state 1 -294.7007710834121
* S^2 of state 1 0.7315059664105697E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.352123 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.598844 s ] [ CPU TIME: 1127.069710 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 13
* Number of unique alpha determinants 13
.. >>>>> [ RES MEM : 1.352123 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.599306 s ] [ CPU TIME: 1127.131812 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7007710834121
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.392182243830609
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1070668976670952
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.70077108
# PT2 -0.98723787 0.00000000
# rPT2 -0.70912977 0.00000000
#
# E+PT2 -295.68800895 0.00000000
# E+rPT2 -295.40990085 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 7.315059664105697E-002
E = -294.700771083412
Variance = 2.87545933257405 +/- 0.000000000000000E+000
PT norm = 0.626244555928919 +/- 0.000000000000000E+000
PT2 = -0.987237871552816 +/- 0.000000000000000E+000
rPT2 = -0.709129767979526 +/- 0.000000000000000E+000
E+PT2 = -295.688008954965 +/- 0.000000000000000E+000
E+rPT2 = -295.409900851392 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.65959687464
Vee = 313.447152463850
Vecp = 0.000000000000000E+000
T = 294.653998944362
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7297 -295.62544637
-0.7430 -295.80152819
-0.7490 -296.15682925
=========== ===================
* Saved determinants 40
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.354309 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.259904 s ] [ CPU TIME: 1194.777625 s ] <<<<< ..
* Energy of state 1 -294.7284023993330
* S^2 of state 1 0.4865797023031603E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.354546 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.519859 s ] [ CPU TIME: 1227.773696 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
.. >>>>> [ RES MEM : 1.354546 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.520301 s ] [ CPU TIME: 1227.831958 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7284023993330
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.359479744153758
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1404551972159044
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.72840240
# PT2 -0.93728268 0.00000000
# rPT2 -0.68944218 0.00000000
#
# E+PT2 -295.66568508 0.00000000
# E+rPT2 -295.41784458 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 4.865797023031603E-002
E = -294.728402399333
Variance = 2.80750142148989 +/- 0.000000000000000E+000
PT norm = 0.599566296712681 +/- 0.000000000000000E+000
PT2 = -0.937282681215362 +/- 0.000000000000000E+000
rPT2 = -0.689442182015589 +/- 0.000000000000000E+000
E+PT2 = -295.665685080548 +/- 0.000000000000000E+000
E+rPT2 = -295.417844581349 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.67432124292
Vee = 313.409674660392
Vecp = 0.000000000000000E+000
T = 294.678569800177
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7091 -295.69602711
-0.7297 -295.66033946
-0.7430 -295.74732732
-0.7490 -295.96134316
=========== ===================
* Saved determinants 80
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.358402 GB ] [ VIRT MEM : 11.900936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.326986 s ] [ CPU TIME: 1313.316013 s ] <<<<< ..
* Energy of state 1 -294.7617803731240
* S^2 of state 1 0.3214938575434315E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.358612 GB ] [ VIRT MEM : 11.900936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.615303 s ] [ CPU TIME: 1349.877149 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 30
* Number of unique alpha determinants 30
.. >>>>> [ RES MEM : 1.358612 GB ] [ VIRT MEM : 11.900936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.615744 s ] [ CPU TIME: 1349.935722 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7617803731240
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.320104301196047
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1798750825023249
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.76178037
# PT2 -0.87898414 0.00000000
# rPT2 -0.66584446 0.00000000
#
# E+PT2 -295.64076451 0.00000000
# E+rPT2 -295.42762484 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 3.214938575434315E-002
E = -294.761780373124
Variance = 2.73215785698040 +/- 0.000000000000000E+000
PT norm = 0.565777607542086 +/- 0.000000000000000E+000
PT2 = -0.878984141335074 +/- 0.000000000000000E+000
rPT2 = -0.665844464364439 +/- 0.000000000000000E+000
E+PT2 = -295.640764514459 +/- 0.000000000000000E+000
E+rPT2 = -295.427624837488 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.69358792277
Vee = 313.374347439290
Vecp = 0.000000000000000E+000
T = 294.699785727336
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6894 -295.70358921
-0.7091 -295.70034061
-0.7297 -295.67927323
-0.7430 -295.72680238
-0.7490 -295.86433270
=========== ===================
* Saved determinants 160
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.363342 GB ] [ VIRT MEM : 12.078823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.648542 s ] [ CPU TIME: 1468.263426 s ] <<<<< ..
* Energy of state 1 -294.7968732392682
* S^2 of state 1 0.3221735035376708E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.363369 GB ] [ VIRT MEM : 12.078823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.933510 s ] [ CPU TIME: 1504.336678 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 54
* Number of unique alpha determinants 54
.. >>>>> [ RES MEM : 1.363369 GB ] [ VIRT MEM : 12.078823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.934029 s ] [ CPU TIME: 1504.404439 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7968732392682
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.283380908257122
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2209135437292232
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.79687324
# PT2 -0.81980332 0.00000000
# rPT2 -0.63878410 0.00000000
#
# E+PT2 -295.61667655 0.00000000
# E+rPT2 -295.43565734 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.221735035376708E-002
E = -294.796873239268
Variance = 2.64870259344978 +/- 0.000000000000000E+000
PT norm = 0.532335334405976 +/- 0.000000000000000E+000
PT2 = -0.819803315161497 +/- 0.000000000000000E+000
rPT2 = -0.638784097446813 +/- 0.000000000000000E+000
E+PT2 = -295.616676554430 +/- 0.000000000000000E+000
E+rPT2 = -295.435657336715 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.70782986786
Vee = 313.333225087263
Vecp = 0.000000000000000E+000
T = 294.720057158316
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6658 -295.62527165
-0.6894 -295.65988023
-0.7091 -295.67230637
-0.7297 -295.66783173
-0.7430 -295.70030998
-0.7490 -295.79472796
=========== ===================
* Saved determinants 320
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.372208 GB ] [ VIRT MEM : 12.292351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.123280 s ] [ CPU TIME: 1648.474538 s ] <<<<< ..
* Energy of state 1 -294.8388192504368
* S^2 of state 1 0.3655655116766836E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.372391 GB ] [ VIRT MEM : 12.292351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.241498 s ] [ CPU TIME: 1663.299673 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 101
* Number of unique alpha determinants 101
.. >>>>> [ RES MEM : 1.372391 GB ] [ VIRT MEM : 12.292351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.242137 s ] [ CPU TIME: 1663.383570 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8388192504368
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.247663524068078
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2696095711808499
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.83881925
# PT2 -0.75399842 0.00000000
# rPT2 -0.60432834 0.00000000
#
# E+PT2 -295.59281768 0.00000000
# E+rPT2 -295.44314759 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.655655116766836E-002
E = -294.838819250437
Variance = 2.54069888319940 +/- 0.000000000000000E+000
PT norm = 0.497658039288102 +/- 0.000000000000000E+000
PT2 = -0.753998424646106 +/- 0.000000000000000E+000
rPT2 = -0.604328338611400 +/- 0.000000000000000E+000
E+PT2 = -295.592817675083 +/- 0.000000000000000E+000
E+rPT2 = -295.443147589048 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.72077704532
Vee = 313.277466779673
Vecp = 0.000000000000000E+000
T = 294.746816632196
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6388 -295.57452103
-0.6658 -295.59504945
-0.6894 -295.62173613
-0.7091 -295.63798255
-0.7297 -295.64280491
-0.7430 -295.66774018
-0.7490 -295.73429715
=========== ===================
* Saved determinants 640
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.392704 GB ] [ VIRT MEM : 12.825745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.027163 s ] [ CPU TIME: 1880.818630 s ] <<<<< ..
* Energy of state 1 -294.8875065376438
* S^2 of state 1 0.4121930980295490E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.392796 GB ] [ VIRT MEM : 12.825745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.342837 s ] [ CPU TIME: 1920.645986 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 191
* Number of unique alpha determinants 191
.. >>>>> [ RES MEM : 1.392796 GB ] [ VIRT MEM : 12.825745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.343678 s ] [ CPU TIME: 1920.758557 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8875065376438
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.212185900879717
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3253143387546720
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.88750654
# PT2 -0.68321686 0.00000000
# rPT2 -0.56362383 0.00000000
#
# E+PT2 -295.57072339 0.00000000
# E+rPT2 -295.45113036 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 4.121930980295490E-002
E = -294.887506537644
Variance = 2.41335289411036 +/- 0.000000000000000E+000
PT norm = 0.460636408547693 +/- 0.000000000000000E+000
PT2 = -0.683216855140290 +/- 0.000000000000000E+000
rPT2 = -0.563623825887152 +/- 0.000000000000000E+000
E+PT2 = -295.570723392784 +/- 0.000000000000000E+000
E+rPT2 = -295.451130363531 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.70661740157
Vee = 313.197664433350
Vecp = 0.000000000000000E+000
T = 294.763772047559
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6043 -295.56166557
-0.6388 -295.56711839
-0.6658 -295.57960005
-0.6894 -295.59804247
-0.7091 -295.61218029
-0.7297 -295.61961137
-0.7430 -295.63901387
=========== ===================
* Number of unique alpha determinants 338
* Number of unique beta determinants 339
* Saved determinants 1280
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.641150 s ] [ CPU TIME: 2209.825158 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.641893 s ] [ CPU TIME: 2209.921676 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.642592 s ] [ CPU TIME: 2210.013612 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.643258 s ] [ CPU TIME: 2210.098377 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.644313 s ] [ CPU TIME: 2210.232264 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.644568 s ] [ CPU TIME: 2210.265444 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.3715857863426208E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -294.8875065376 0.041219 0.236E-01
1 -294.9445220909 0.043523 0.290E-03
2 -294.9450130395 0.043943 0.921E-05
3 -294.9450275551 0.043755 0.356E-06
4 -294.9450281539 0.043709 0.109E-07
5 -294.9450281735 0.043705 0.417E-09
6 -294.9450281743 0.043705 0.174E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.400681 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.688713 s ] [ CPU TIME: 2215.882326 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.400681 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.688989 s ] [ CPU TIME: 2215.918127 s ] <<<<< ..
* Energy of state 1 -294.9450281742752
* S^2 of state 1 0.4370525818585506E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.400738 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.924523 s ] [ CPU TIME: 2245.379547 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.400738 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.929679 s ] [ CPU TIME: 2246.038129 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.9450281742752
.. >>>>> [ RES MEM : 1.400768 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.931519 s ] [ CPU TIME: 2246.274002 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 68
.. >>>>> [ RES MEM : 1.400768 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.935986 s ] [ CPU TIME: 2246.843114 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3304867297410965E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.551647 0.107E-02 2.255066 0.565E-02 0.177956 0.206E-03 1.2359
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.178040290112350
-------
.. >>>>> [ RES MEM : 1.424652 GB ] [ VIRT MEM : 12.858078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.478839 s ] [ CPU TIME: 2441.238134 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.424652 GB ] [ VIRT MEM : 12.858078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.484449 s ] [ CPU TIME: 2441.965773 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3899077028611337
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.94502817
# PT2 -0.60696822 0.00044829
# rPT2 -0.51523553 0.00038054
#
# E+PT2 -295.55199639 0.00044829
# E+rPT2 -295.46026371 0.00038054
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.370525818585506E-002
E = -294.945028174275
Variance = 2.25645254492018 +/- 2.264817176183288E-003
PT norm = 0.421948207855360 +/- 1.112881715423026E-004
PT2 = -0.606968217329983 +/- 4.482915525411697E-004
rPT2 = -0.515235533474068 +/- 3.805400853466700E-004
E+PT2 = -295.551996391605 +/- 4.482915525411697E-004
E+rPT2 = -295.460263707749 +/- 3.805400853466700E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.67115395801
Vee = 313.088114967220
Vecp = 0.000000000000000E+000
T = 294.780336433495
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5636 -295.55751499
-0.6043 -295.55924396
-0.6388 -295.56272158
-0.6658 -295.57063528
-0.6894 -295.58317926
-0.7091 -295.59416398
-0.7297 -295.60137519
=========== ===================
* Number of unique alpha determinants 612
* Number of unique beta determinants 611
* Saved determinants 2560
.. >>>>> [ RES MEM : 1.425339 GB ] [ VIRT MEM : 12.858078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.026778 s ] [ CPU TIME: 2510.200259 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.6941724568605423E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -294.9450281743 0.043705 0.263E-01
1 -295.0137280807 0.045033 0.967E-03
2 -295.0146267372 0.044692 0.162E-04
3 -295.0146559330 0.044520 0.436E-06
4 -295.0146567513 0.044500 0.118E-07
5 -295.0146567746 0.044497 0.405E-09
6 -295.0146567755 0.044496 0.200E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.427010 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.091194 s ] [ CPU TIME: 2518.401146 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.427010 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.091458 s ] [ CPU TIME: 2518.437918 s ] <<<<< ..
* Energy of state 1 -295.0146567755355
* S^2 of state 1 0.4449581196672132E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.427017 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.340682 s ] [ CPU TIME: 2549.273542 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 87
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.427017 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.344093 s ] [ CPU TIME: 2549.709691 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0146567755355
.. >>>>> [ RES MEM : 1.427162 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.346234 s ] [ CPU TIME: 2549.983953 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 87
.. >>>>> [ RES MEM : 1.427162 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.348721 s ] [ CPU TIME: 2550.301626 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.5760287195444107E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.536866 0.516E-03 2.068901 0.207E-02 0.142831 0.186E-03 2.0554
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.142861068350672
-------
.. >>>>> [ RES MEM : 1.476994 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.703759 s ] [ CPU TIME: 2847.753216 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 87
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.476994 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.706282 s ] [ CPU TIME: 2848.077879 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4661157441130102
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.01465678
# PT2 -0.52218661 0.00014104
# rPT2 -0.45691172 0.00012341
#
# E+PT2 -295.53684339 0.00014104
# E+rPT2 -295.47156849 0.00012341
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.449581196672132E-002
E = -295.014656775536
Variance = 2.06779534982343 +/- 1.284102007942093E-003
PT norm = 0.377969665913380 +/- 6.192285276327283E-005
PT2 = -0.522186612509628 +/- 1.410411504774193E-004
rPT2 = -0.456911716542436 +/- 1.234105827762283E-004
E+PT2 = -295.536843388045 +/- 1.410411504774193E-004
E+rPT2 = -295.471568492078 +/- 1.234105827762283E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.63651439853
Vee = 312.966039854208
Vecp = 0.000000000000000E+000
T = 294.798143385773
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5152 -295.56013074
-0.5636 -295.55907401
-0.6043 -295.55945307
-0.6388 -295.56129550
-0.6658 -295.56615755
-0.6894 -295.57446468
-0.7091 -295.58245702
=========== ===================
* Number of unique alpha determinants 1069
* Number of unique beta determinants 1070
* Saved determinants 5120
.. >>>>> [ RES MEM : 1.480209 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.018147 s ] [ CPU TIME: 2885.845768 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1293155178427696E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.0146567755 0.044496 0.258E-01
1 -295.0903265178 0.045801 0.352E-03
2 -295.0910275819 0.045545 0.141E-04
3 -295.0910537220 0.045461 0.579E-06
4 -295.0910548738 0.045422 0.162E-07
5 -295.0910549102 0.045421 0.515E-09
6 -295.0910549115 0.045421 0.244E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.485458 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.050698 s ] [ CPU TIME: 2890.013643 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.485458 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.051013 s ] [ CPU TIME: 2890.054435 s ] <<<<< ..
* Energy of state 1 -295.0910549114548
* S^2 of state 1 0.4542140195402679E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.485516 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.261517 s ] [ CPU TIME: 2915.195250 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.485516 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.264210 s ] [ CPU TIME: 2915.539366 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0910549114548
.. >>>>> [ RES MEM : 1.485676 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.266755 s ] [ CPU TIME: 2915.864966 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.485676 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.267949 s ] [ CPU TIME: 2916.017079 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1067105248570442
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.526913 0.714E-03 1.851247 0.374E-02 0.110671 0.236E-03 3.7467
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.110848355118298
-------
.. >>>>> [ RES MEM : 1.584652 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.366792 s ] [ CPU TIME: 3437.608068 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.584652 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.368287 s ] [ CPU TIME: 3437.804769 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5474271346256692
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.09105491
# PT2 -0.43651141 0.00016643
# rPT2 -0.39295319 0.00014982
#
# E+PT2 -295.52756632 0.00016643
# E+rPT2 -295.48400810 0.00014982
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.542140195402679E-002
E = -295.091054911455
Variance = 1.85331673879893 +/- 9.498990727241210E-004
PT norm = 0.332938966055789 +/- 7.300361631452674E-005
PT2 = -0.436511407622823 +/- 1.664257155104023E-004
rPT2 = -0.392953192586163 +/- 1.498185731144906E-004
E+PT2 = -295.527566319078 +/- 1.664257155104023E-004
E+rPT2 = -295.484008104041 +/- 1.498185731144906E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.60768586440
Vee = 312.843142998463
Vecp = 0.000000000000000E+000
T = 294.815813571466
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4569 -295.56043553
-0.5152 -295.56030605
-0.5636 -295.55972435
-0.6043 -295.55978755
-0.6388 -295.56081357
-0.6658 -295.56387846
-0.6894 -295.56943251
=========== ===================
* Number of unique alpha determinants 1877
* Number of unique beta determinants 1877
* Saved determinants 10240
.. >>>>> [ RES MEM : 1.585373 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.884990 s ] [ CPU TIME: 3500.225914 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2433907240629196E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.0910549115 0.045421 0.241E-01
1 -295.1689093612 0.038043 0.901E-03
2 -295.1699816169 0.036841 0.263E-04
3 -295.1700328058 0.036661 0.114E-05
4 -295.1700351082 0.036623 0.452E-07
5 -295.1700352028 0.036626 0.129E-08
6 -295.1700352056 0.036627 0.403E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.593098 GB ] [ VIRT MEM : 13.021740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.968543 s ] [ CPU TIME: 3510.902571 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.590698 GB ] [ VIRT MEM : 13.016846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.969252 s ] [ CPU TIME: 3510.996368 s ] <<<<< ..
* Energy of state 1 -295.1700352055816
* S^2 of state 1 0.3662681179620721E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.590923 GB ] [ VIRT MEM : 13.016846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.136307 s ] [ CPU TIME: 3528.909654 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.590923 GB ] [ VIRT MEM : 13.016846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.140361 s ] [ CPU TIME: 3529.429674 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -295.1700352055816
.. >>>>> [ RES MEM : 1.587410 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.144406 s ] [ CPU TIME: 3529.948278 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.583755 GB ] [ VIRT MEM : 13.008041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.146126 s ] [ CPU TIME: 3530.166974 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10626
* Number of fragmented tasks 386
* Number of threads for PT2 128
* Memory (Gb) 0.2049913734197616
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.524275 0.143E-02 1.619939 0.852E-02 0.083165 0.279E-03 3.6462
20 -295.524747 0.315E-03 1.623590 0.170E-02 0.083233 0.706E-04 4.8821
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.318557257929758E-002
-------
.. >>>>> [ RES MEM : 1.822842 GB ] [ VIRT MEM : 13.250736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.532120 s ] [ CPU TIME: 4213.386416 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.822842 GB ] [ VIRT MEM : 13.250736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.533662 s ] [ CPU TIME: 4213.588881 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6286834886736324
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.17003521
# PT2 -0.35461229 0.00025339
# rPT2 -0.32737908 0.00023393
#
# E+PT2 -295.52464750 0.00025339
# E+rPT2 -295.49741428 0.00023393
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.662681179620721E-002
E = -295.170035205582
Variance = 1.62401329178232 +/- 1.492666985913611E-003
PT norm = 0.288419091911922 +/- 1.031036916058124E-004
PT2 = -0.354612293551558 +/- 2.533943049945921E-004
rPT2 = -0.327379077536225 +/- 2.339343427472043E-004
E+PT2 = -295.524647499133 +/- 2.533943049945921E-004
E+rPT2 = -295.497414283118 +/- 2.339343427472043E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.59309624692
Vee = 312.719872885400
Vecp = 0.000000000000000E+000
T = 294.845513772921
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3930 -295.56434470
-0.4569 -295.56263734
-0.5152 -295.56187258
-0.5636 -295.56117971
-0.6043 -295.56096066
-0.6388 -295.56144273
-0.6658 -295.56336739
=========== ===================
* Number of unique alpha determinants 3234
* Number of unique beta determinants 3235
* Saved determinants 20480
.. >>>>> [ RES MEM : 1.823807 GB ] [ VIRT MEM : 13.242916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.948249 s ] [ CPU TIME: 4334.328059 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.4581038653850555E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.1700352056 0.036627 0.209E-01
1 -295.2446116373 0.024677 0.327E-03
2 -295.2454661148 0.024216 0.147E-04
3 -295.2454983023 0.024149 0.731E-06
4 -295.2454999884 0.024135 0.277E-07
5 -295.2455000583 0.024135 0.115E-08
6 -295.2455000611 0.024135 0.497E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.839592 GB ] [ VIRT MEM : 13.269302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.086310 s ] [ CPU TIME: 4351.990493 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.832367 GB ] [ VIRT MEM : 13.253662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.087757 s ] [ CPU TIME: 4352.180054 s ] <<<<< ..
* Energy of state 1 -295.2455000610753
* S^2 of state 1 0.2413530051037186E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.832638 GB ] [ VIRT MEM : 13.253662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.563967 s ] [ CPU TIME: 4407.812452 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.832638 GB ] [ VIRT MEM : 13.253662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.570222 s ] [ CPU TIME: 4408.614957 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -295.2455000610753
.. >>>>> [ RES MEM : 1.825680 GB ] [ VIRT MEM : 13.246651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.576413 s ] [ CPU TIME: 4409.407746 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.821953 GB ] [ VIRT MEM : 13.242916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.578207 s ] [ CPU TIME: 4409.637514 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21364
* Number of fragmented tasks 442
* Number of threads for PT2 128
* Memory (Gb) 0.4014867529273033
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.525467 0.662E-03 1.385663 0.708E-02 0.060566 0.217E-03 4.7323
19 -295.525997 0.510E-03 1.390715 0.291E-02 0.060588 0.102E-03 5.9447
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.052684226888095E-002
-------
.. >>>>> [ RES MEM : 2.176189 GB ] [ VIRT MEM : 13.584732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.090318 s ] [ CPU TIME: 5239.051510 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.176189 GB ] [ VIRT MEM : 13.584732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.092393 s ] [ CPU TIME: 5239.320206 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7043906021776843
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.24550006
# PT2 -0.28028467 0.00047252
# rPT2 -0.26428814 0.00044555
#
# E+PT2 -295.52578473 0.00047252
# E+rPT2 -295.50978820 0.00044555
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.413530051037186E-002
E = -295.245500061075
Variance = 1.39011649682241 +/- 2.614743923554138E-003
PT norm = 0.246022036144897 +/- 2.015284097300648E-004
PT2 = -0.280284669069173 +/- 4.725201483015458E-004
rPT2 = -0.264288142362842 +/- 4.455522759712906E-004
E+PT2 = -295.525784730144 +/- 4.725201483015458E-004
E+rPT2 = -295.509788203438 +/- 4.455522759712906E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.60138992469
Vee = 312.612383215690
Vecp = 0.000000000000000E+000
T = 294.885832264911
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3274 -295.56162260
-0.3930 -295.56284045
-0.4569 -295.56242590
-0.5152 -295.56202884
-0.5636 -295.56156772
-0.6043 -295.56136985
-0.6388 -295.56164499
=========== ===================
* Number of unique alpha determinants 5906
* Number of unique beta determinants 5908
* Saved determinants 40960
.. >>>>> [ RES MEM : 2.176044 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.708084 s ] [ CPU TIME: 5309.201671 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.8852731063961983E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.2455000611 0.024135 0.156E-01
1 -295.3065652904 0.013618 0.316E-03
2 -295.3074080475 0.013235 0.157E-04
3 -295.3074433273 0.013199 0.915E-06
4 -295.3074455102 0.013194 0.427E-07
5 -295.3074456251 0.013193 0.203E-08
6 -295.3074456307 0.013192 0.923E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.206684 GB ] [ VIRT MEM : 13.639336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.070026 s ] [ CPU TIME: 5355.511667 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.192078 GB ] [ VIRT MEM : 13.607101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.072534 s ] [ CPU TIME: 5355.835475 s ] <<<<< ..
* Energy of state 1 -295.3074456307170
* S^2 of state 1 0.1319248721483558E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.170052 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.285220 s ] [ CPU TIME: 5438.292318 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.170052 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.294580 s ] [ CPU TIME: 5439.491697 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -295.3074456307170
.. >>>>> [ RES MEM : 2.173603 GB ] [ VIRT MEM : 13.589348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.302558 s ] [ CPU TIME: 5440.511824 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.169903 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.304525 s ] [ CPU TIME: 5440.766211 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 51240
* Number of fragmented tasks 8714
* Number of threads for PT2 128
* Memory (Gb) 0.7944775119423866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.529392 0.133E-02 1.180393 0.910E-02 0.044521 0.254E-03 5.8154
14 -295.528995 0.620E-03 1.185964 0.404E-02 0.044237 0.139E-03 6.9141
18 -295.528865 0.538E-03 1.184671 0.368E-02 0.044237 0.114E-03 8.0265
21 -295.528764 0.508E-03 1.183894 0.338E-02 0.044230 0.990E-04 9.0574
25 -295.528569 0.511E-03 1.183338 0.336E-02 0.044176 0.964E-04 10.1103
28 -295.529062 0.569E-03 1.185933 0.349E-02 0.044273 0.110E-03 11.1417
31 -295.529248 0.514E-03 1.186537 0.323E-02 0.044323 0.982E-04 12.2760
35 -295.529566 0.477E-03 1.188139 0.302E-02 0.044389 0.938E-04 13.4891
40 -295.529610 0.379E-03 1.186905 0.255E-02 0.044439 0.741E-04 14.6170
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.443270465683397E-002
-------
.. >>>>> [ RES MEM : 2.889919 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.405038 s ] [ CPU TIME: 7362.203861 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.889919 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.406345 s ] [ CPU TIME: 7362.374340 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7648114814453569
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.30744563
# PT2 -0.22215780 0.00036938
# rPT2 -0.21270667 0.00035366
#
# E+PT2 -295.52960343 0.00036938
# E+rPT2 -295.52015230 0.00035366
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.319248721483558E-002
E = -295.307445630717
Variance = 1.18703531477771 +/- 2.493371965867394E-003
PT norm = 0.210790665487905 +/- 1.721313094063056E-004
PT2 = -0.222157797481301 +/- 3.693779228601128E-004
rPT2 = -0.212706665054399 +/- 3.536636886351410E-004
E+PT2 = -295.529603428198 +/- 3.693779228601128E-004
E+rPT2 = -295.520152295771 +/- 3.536636886351410E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.63133228216
Vee = 312.541835829302
Vecp = 0.000000000000000E+000
T = 294.924376439124
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2643 -295.56289073
-0.3274 -295.56226257
-0.3930 -295.56273487
-0.4569 -295.56250405
-0.5152 -295.56222662
-0.5636 -295.56188142
-0.6043 -295.56170532
=========== ===================
* Number of unique alpha determinants 11522
* Number of unique beta determinants 11524
* Saved determinants 81920
.. >>>>> [ RES MEM : 2.890358 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.803871 s ] [ CPU TIME: 7490.054762 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1753783710300922
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3074456307 0.013192 0.980E-02
1 -295.3479079373 0.006457 0.249E-03
2 -295.3486314910 0.006227 0.158E-04
3 -295.3486694967 0.006242 0.839E-06
4 -295.3486718513 0.006240 0.481E-07
5 -295.3486719863 0.006240 0.337E-08
6 -295.3486719957 0.006241 0.255E-09
7 -295.3486719964 0.006241 0.194E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.973351 GB ] [ VIRT MEM : 14.398773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.898543 s ] [ CPU TIME: 7629.782047 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.940536 GB ] [ VIRT MEM : 14.334312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.903395 s ] [ CPU TIME: 7630.407052 s ] <<<<< ..
* Energy of state 1 -295.3486719964450
* S^2 of state 1 0.6240559686577615E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.900951 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.860077 s ] [ CPU TIME: 7696.124238 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.900951 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.876756 s ] [ CPU TIME: 7698.260876 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -295.3486719964450
.. >>>>> [ RES MEM : 2.915916 GB ] [ VIRT MEM : 14.304863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.894117 s ] [ CPU TIME: 7700.482664 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.915916 GB ] [ VIRT MEM : 14.304863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.895590 s ] [ CPU TIME: 7700.673699 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 107600
* Number of fragmented tasks 11169
* Number of threads for PT2 128
* Memory (Gb) 1.580459029972553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.535187 0.531E-03 1.047666 0.670E-02 0.035289 0.351E-03 6.4573
4 -295.533974 0.133E-02 1.042624 0.788E-02 0.034979 0.363E-03 8.0093
5 -295.534108 0.103E-02 1.044009 0.620E-02 0.034986 0.273E-03 9.5255
6 -295.533649 0.864E-03 1.043729 0.499E-02 0.034856 0.219E-03 11.1184
7 -295.533428 0.733E-03 1.042959 0.437E-02 0.034798 0.187E-03 12.5389
8 -295.533505 0.636E-03 1.042283 0.383E-02 0.034859 0.173E-03 13.9472
9 -295.533449 0.573E-03 1.043983 0.403E-02 0.034798 0.160E-03 15.2644
11 -295.533182 0.640E-03 1.044155 0.363E-02 0.034705 0.166E-03 16.3910
13 -295.533292 0.554E-03 1.044308 0.330E-02 0.034734 0.143E-03 18.3593
14 -295.533646 0.626E-03 1.048042 0.488E-02 0.034757 0.135E-03 19.4330
16 -295.533387 0.601E-03 1.046599 0.496E-02 0.034711 0.123E-03 20.4657
18 -295.533470 0.539E-03 1.047628 0.450E-02 0.034708 0.109E-03 22.1875
19 -295.533305 0.519E-03 1.046595 0.424E-02 0.034682 0.107E-03 23.3728
20 -295.533366 0.496E-03 1.046556 0.402E-02 0.034706 0.104E-03 24.5677
22 -295.533319 0.450E-03 1.045357 0.395E-02 0.034725 0.909E-04 25.6308
24 -295.533483 0.427E-03 1.045963 0.365E-02 0.034758 0.864E-04 26.8708
26 -295.533325 0.412E-03 1.044449 0.355E-02 0.034749 0.764E-04 28.3174
27 -295.533255 0.402E-03 1.043717 0.349E-02 0.034745 0.736E-04 29.4488
28 -295.533377 0.406E-03 1.044745 0.352E-02 0.034754 0.715E-04 30.8885
30 -295.533562 0.401E-03 1.045852 0.341E-02 0.034784 0.703E-04 32.3966
32 -295.533376 0.409E-03 1.045111 0.326E-02 0.034743 0.725E-04 34.0724
34 -295.533474 0.380E-03 1.045724 0.303E-02 0.034757 0.676E-04 35.8057
36 -295.533504 0.363E-03 1.046277 0.296E-02 0.034751 0.645E-04 37.1942
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.474379463500088E-002
-------
.. >>>>> [ RES MEM : 3.982944 GB ] [ VIRT MEM : 15.369812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.150299 s ] [ CPU TIME: 12581.931354 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.982944 GB ] [ VIRT MEM : 15.369812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.152745 s ] [ CPU TIME: 12582.246603 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8040431312315582
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.34867200
# PT2 -0.18483144 0.00035198
# rPT2 -0.17862531 0.00034016
#
# E+PT2 -295.53350343 0.00035198
# E+rPT2 -295.52729731 0.00034016
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 6.240559686577615E-003
E = -295.348671996445
Variance = 1.04652392603221 +/- 2.883741353986009E-003
PT norm = 0.186396873994713 +/- 1.651494701142157E-004
PT2 = -0.184831435100161 +/- 3.519791128696981E-004
rPT2 = -0.178625313878165 +/- 3.401606414019196E-004
E+PT2 = -295.533503431545 +/- 3.519791128696981E-004
E+rPT2 = -295.527297310323 +/- 3.401606414019196E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.65379254034
Vee = 312.489429847059
Vecp = 0.000000000000000E+000
T = 294.958016313821
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2127 -295.56474537
-0.2643 -295.56368658
-0.3274 -295.56294781
-0.3930 -295.56306559
-0.4569 -295.56282567
-0.5152 -295.56256649
-0.5636 -295.56226384
=========== ===================
* Number of unique alpha determinants 22274
* Number of unique beta determinants 22273
* Saved determinants 163840
.. >>>>> [ RES MEM : 3.960560 GB ] [ VIRT MEM : 15.358002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.911867 s ] [ CPU TIME: 12741.496547 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3465505056083202
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3486719964 0.006241 0.551E-02
1 -295.3717588022 0.004369 0.224E-03
2 -295.3723334010 0.004380 0.182E-04
3 -295.3723821875 0.004458 0.155E-05
4 -295.3723866120 0.004464 0.142E-06
5 -295.3723869887 0.004465 0.106E-07
6 -295.3723870182 0.004467 0.712E-09
7 -295.3723870203 0.004467 0.528E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.974960 GB ] [ VIRT MEM : 15.439663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.925055 s ] [ CPU TIME: 13255.375627 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.830997 GB ] [ VIRT MEM : 15.224808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.941181 s ] [ CPU TIME: 13257.456588 s ] <<<<< ..
* Energy of state 1 -295.3723870202869
* S^2 of state 1 0.4466882195917887E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.826370 GB ] [ VIRT MEM : 15.224808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.149662 s ] [ CPU TIME: 13353.228126 s ] <<<<< ..
* Number of generators 163839
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.831657 GB ] [ VIRT MEM : 15.224808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.204254 s ] [ CPU TIME: 13360.214911 s ] <<<<< ..
* Number of selectors 163839
* pt2_n_tasks_max 17
* PT2 Energy denominator -295.3723870202869
.. >>>>> [ RES MEM : 3.853970 GB ] [ VIRT MEM : 15.246300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.250984 s ] [ CPU TIME: 13366.193431 s ] <<<<< ..
* Number of generators 163839
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.853973 GB ] [ VIRT MEM : 15.246300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.264228 s ] [ CPU TIME: 13367.891250 s ] <<<<< ..
* Number of selectors 163839
* pt2_n_tasks_max 17
* Number of tasks 209479
* Number of fragmented tasks 12778
* Number of threads for PT2 128
* Memory (Gb) 3.152422031499445
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.533619 0.757E-03 0.953149 0.328E-02 0.028865 0.242E-03 15.4379
4 -295.533717 0.551E-03 0.952835 0.175E-02 0.028908 0.187E-03 19.2364
5 -295.534737 0.109E-02 0.958641 0.625E-02 0.029108 0.231E-03 23.1543
6 -295.535141 0.909E-03 0.962245 0.599E-02 0.029161 0.184E-03 26.5546
7 -295.535026 0.780E-03 0.960093 0.546E-02 0.029183 0.159E-03 29.5611
8 -295.535125 0.679E-03 0.961206 0.484E-02 0.029179 0.137E-03 33.1028
9 -295.535352 0.633E-03 0.962315 0.440E-02 0.029226 0.126E-03 36.1687
10 -295.535781 0.696E-03 0.964846 0.457E-02 0.029292 0.133E-03 37.2905
11 -295.535533 0.678E-03 0.962257 0.490E-02 0.029282 0.120E-03 38.9818
12 -295.535619 0.577E-03 0.962538 0.408E-02 0.029303 0.112E-03 41.2228
13 -295.535582 0.531E-03 0.962102 0.377E-02 0.029306 0.102E-03 43.2071
14 -295.535604 0.491E-03 0.961908 0.349E-02 0.029321 0.959E-04 45.5095
15 -295.535815 0.520E-03 0.963019 0.343E-02 0.029370 0.102E-03 47.5977
17 -295.535866 0.510E-03 0.963285 0.322E-02 0.029380 0.101E-03 49.1799
18 -295.535999 0.499E-03 0.963971 0.312E-02 0.029403 0.977E-04 51.2935
19 -295.536036 0.453E-03 0.964065 0.289E-02 0.029407 0.889E-04 54.2576
20 -295.536110 0.436E-03 0.964634 0.280E-02 0.029410 0.844E-04 56.9105
22 -295.536004 0.415E-03 0.963740 0.261E-02 0.029394 0.827E-04 59.0322
23 -295.535918 0.406E-03 0.963179 0.256E-02 0.029379 0.805E-04 60.6663
24 -295.536017 0.401E-03 0.963944 0.257E-02 0.029391 0.780E-04 62.1612
25 -295.535971 0.382E-03 0.963119 0.248E-02 0.029398 0.746E-04 63.6228
27 -295.535865 0.433E-03 0.962555 0.277E-02 0.029377 0.821E-04 67.4200
28 -295.536010 0.442E-03 0.963628 0.288E-02 0.029398 0.819E-04 70.1858
29 -295.536062 0.429E-03 0.963862 0.279E-02 0.029412 0.802E-04 72.6710
30 -295.536155 0.431E-03 0.964024 0.271E-02 0.029442 0.833E-04 75.3479
31 -295.536027 0.436E-03 0.963333 0.271E-02 0.029418 0.840E-04 76.8014
32 -295.535923 0.435E-03 0.962771 0.268E-02 0.029397 0.839E-04 78.7287
33 -295.535942 0.426E-03 0.963464 0.275E-02 0.029383 0.798E-04 79.8979
34 -295.535992 0.416E-03 0.963808 0.269E-02 0.029392 0.779E-04 82.1844
35 -295.536008 0.401E-03 0.963781 0.259E-02 0.029397 0.749E-04 83.7405
36 -295.535917 0.400E-03 0.962956 0.265E-02 0.029389 0.733E-04 84.8916
37 -295.535856 0.392E-03 0.962351 0.262E-02 0.029387 0.715E-04 85.9060
39 -295.535985 0.395E-03 0.963198 0.257E-02 0.029408 0.741E-04 87.6713
40 -295.535978 0.385E-03 0.963090 0.251E-02 0.029409 0.723E-04 89.1541
41 -295.536059 0.384E-03 0.963585 0.249E-02 0.029423 0.717E-04 91.3724
42 -295.536140 0.364E-03 0.964474 0.242E-02 0.029425 0.661E-04 93.2992
43 -295.536189 0.358E-03 0.964673 0.237E-02 0.029437 0.657E-04 95.6002
45 -295.536090 0.355E-03 0.964127 0.237E-02 0.029420 0.643E-04 97.7929
47 -295.535992 0.362E-03 0.963262 0.239E-02 0.029410 0.666E-04 100.3511
48 -295.535976 0.355E-03 0.963177 0.234E-02 0.029408 0.652E-04 101.5108
49 -295.536044 0.354E-03 0.963536 0.232E-02 0.029421 0.652E-04 102.6113
50 -295.536134 0.344E-03 0.964308 0.227E-02 0.029429 0.633E-04 104.3281
51 -295.536059 0.346E-03 0.963869 0.227E-02 0.029416 0.632E-04 105.3748
52 -295.536169 0.357E-03 0.964514 0.232E-02 0.029436 0.650E-04 106.4876
54 -295.536191 0.353E-03 0.964806 0.230E-02 0.029436 0.640E-04 108.7054
56 -295.536141 0.357E-03 0.964573 0.230E-02 0.029424 0.652E-04 109.8939
58 -295.536167 0.349E-03 0.964782 0.225E-02 0.029428 0.636E-04 111.5242
60 -295.536169 0.339E-03 0.964905 0.218E-02 0.029426 0.620E-04 112.5619
61 -295.536197 0.334E-03 0.964983 0.214E-02 0.029432 0.613E-04 113.6617
63 -295.536251 0.322E-03 0.965543 0.213E-02 0.029435 0.578E-04 115.8381
65 -295.536235 0.316E-03 0.965446 0.207E-02 0.029432 0.573E-04 116.8748
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.943448705262869E-002
-------
.. >>>>> [ RES MEM : 5.476059 GB ] [ VIRT MEM : 16.859264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.130099 s ] [ CPU TIME: 28392.941064 s ] <<<<< ..
* Number of generators 163839
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.476059 GB ] [ VIRT MEM : 16.859264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.144869 s ] [ CPU TIME: 28394.827591 s ] <<<<< ..
* Number of selectors 163839
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8261962857247498
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.37238702
# PT2 -0.16385741 0.00031103
# rPT2 -0.15917226 0.00030214
#
# E+PT2 -295.53624443 0.00031103
# E+rPT2 -295.53155928 0.00030214
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.466882195917887E-003
E = -295.372387020287
Variance = 0.965487335963727 +/- 2.040493952777285E-003
PT norm = 0.171564818808020 +/- 1.645206937688456E-004
PT2 = -0.163857411658109 +/- 3.110349842398169E-004
rPT2 = -0.159172257893991 +/- 3.021416011914857E-004
E+PT2 = -295.536244431945 +/- 3.110349842398169E-004
E+rPT2 = -295.531559278181 +/- 3.021416011914857E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.68362250536
Vee = 312.463731432749
Vecp = 0.000000000000000E+000
T = 294.989829669307
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1786 -295.56643231
-0.2127 -295.56536508
-0.2643 -295.56429329
-0.3274 -295.56350803
-0.3930 -295.56344870
-0.4569 -295.56318237
-0.5152 -295.56292102
=========== ===================
* Number of unique alpha determinants 39331
* Number of unique beta determinants 39331
* Saved determinants 327680
.. >>>>> [ RES MEM : 4.029110 GB ] [ VIRT MEM : 15.413055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 267.882454 s ] [ CPU TIME: 28691.447503 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6655737608671188
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3723870203 0.004467 0.360E-02
1 -295.3878657118 0.004684 0.333E-03
2 -295.3884023103 0.004857 0.328E-04
3 -295.3884958586 0.005075 0.465E-05
4 -295.3885083758 0.005151 0.616E-06
5 -295.3885099619 0.005177 0.723E-07
6 -295.3885101568 0.005189 0.896E-08
7 -295.3885101803 0.005193 0.104E-08
8 -295.3885101831 0.005194 0.126E-09
9 -295.3885101834 0.005194 0.134E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.359211 GB ] [ VIRT MEM : 15.842754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.190566 s ] [ CPU TIME: 30139.236412 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.041916 GB ] [ VIRT MEM : 15.413055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.218595 s ] [ CPU TIME: 30142.823671 s ] <<<<< ..
* Energy of state 1 -295.3885101834226
* S^2 of state 1 0.5194327567195710E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.025890 GB ] [ VIRT MEM : 15.403267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.380124 s ] [ CPU TIME: 30227.667149 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.031929 GB ] [ VIRT MEM : 15.403267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.497216 s ] [ CPU TIME: 30242.653822 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -295.3885101834226
.. >>>>> [ RES MEM : 4.062115 GB ] [ VIRT MEM : 15.434742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.611224 s ] [ CPU TIME: 30257.245376 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.062115 GB ] [ VIRT MEM : 15.434742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.616519 s ] [ CPU TIME: 30257.921341 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 399380
* Number of fragmented tasks 13970
* Number of threads for PT2 128
* Memory (Gb) 6.296348138153553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.536509 0.713E-03 0.906572 0.893E-02 0.025497 0.442E-04 38.1081
4 -295.538633 0.237E-02 0.913415 0.930E-02 0.026056 0.616E-03 46.9024
5 -295.539643 0.207E-02 0.917924 0.877E-02 0.026251 0.496E-03 54.9189
6 -295.538542 0.204E-02 0.910606 0.106E-01 0.026069 0.441E-03 63.1478
7 -295.538722 0.171E-02 0.912039 0.905E-02 0.026084 0.366E-03 70.8166
8 -295.538614 0.148E-02 0.912788 0.783E-02 0.026032 0.320E-03 78.5672
9 -295.538500 0.132E-02 0.910129 0.730E-02 0.026060 0.290E-03 85.5847
10 -295.538687 0.119E-02 0.911850 0.670E-02 0.026071 0.261E-03 87.8871
11 -295.538633 0.108E-02 0.911466 0.606E-02 0.026063 0.235E-03 90.5459
12 -295.538827 0.102E-02 0.913292 0.597E-02 0.026076 0.217E-03 97.1289
13 -295.538672 0.946E-03 0.911408 0.581E-02 0.026073 0.200E-03 100.2338
14 -295.538368 0.928E-03 0.909301 0.578E-02 0.026026 0.191E-03 105.0041
15 -295.538222 0.875E-03 0.908917 0.539E-02 0.025992 0.181E-03 109.6982
17 -295.538228 0.777E-03 0.908043 0.485E-02 0.026016 0.160E-03 112.3955
18 -295.538432 0.761E-03 0.909190 0.472E-02 0.026053 0.155E-03 117.2416
19 -295.538455 0.727E-03 0.909938 0.453E-02 0.026044 0.149E-03 123.6574
20 -295.538465 0.689E-03 0.909853 0.429E-02 0.026050 0.142E-03 129.6631
21 -295.538397 0.659E-03 0.909705 0.408E-02 0.026034 0.136E-03 131.2801
22 -295.538289 0.623E-03 0.909483 0.384E-02 0.026005 0.128E-03 134.1943
23 -295.538058 0.640E-03 0.907633 0.412E-02 0.025973 0.126E-03 136.8124
24 -295.538003 0.603E-03 0.907564 0.388E-02 0.025957 0.120E-03 140.9816
25 -295.537795 0.616E-03 0.906163 0.398E-02 0.025926 0.120E-03 143.4993
26 -295.537825 0.592E-03 0.906371 0.383E-02 0.025928 0.115E-03 145.0463
27 -295.537978 0.590E-03 0.907093 0.375E-02 0.025956 0.114E-03 151.3326
28 -295.538034 0.571E-03 0.907389 0.363E-02 0.025965 0.110E-03 156.5354
29 -295.538175 0.536E-03 0.908048 0.343E-02 0.025994 0.104E-03 162.0662
30 -295.538295 0.531E-03 0.908896 0.342E-02 0.026011 0.102E-03 167.0968
31 -295.538524 0.563E-03 0.910001 0.349E-02 0.026055 0.108E-03 169.1383
32 -295.538589 0.549E-03 0.910767 0.346E-02 0.026055 0.105E-03 173.4563
33 -295.538613 0.535E-03 0.910832 0.340E-02 0.026061 0.100E-03 175.8770
34 -295.538637 0.520E-03 0.911345 0.334E-02 0.026057 0.974E-04 181.0019
35 -295.538655 0.508E-03 0.911593 0.329E-02 0.026058 0.953E-04 183.4129
36 -295.538790 0.511E-03 0.912571 0.334E-02 0.026079 0.951E-04 185.9965
37 -295.538754 0.496E-03 0.912479 0.318E-02 0.026066 0.943E-04 187.5977
38 -295.538912 0.508E-03 0.913726 0.334E-02 0.026084 0.937E-04 188.9752
39 -295.538956 0.497E-03 0.913870 0.326E-02 0.026095 0.919E-04 191.3156
40 -295.539014 0.488E-03 0.914169 0.319E-02 0.026105 0.901E-04 194.3150
41 -295.539064 0.474E-03 0.914378 0.307E-02 0.026113 0.868E-04 198.4245
42 -295.539210 0.485E-03 0.915026 0.307E-02 0.026144 0.903E-04 202.9154
43 -295.539179 0.475E-03 0.914877 0.300E-02 0.026139 0.883E-04 206.3740
44 -295.539052 0.481E-03 0.914276 0.299E-02 0.026113 0.902E-04 207.8827
45 -295.539049 0.472E-03 0.914303 0.293E-02 0.026109 0.884E-04 210.4058
46 -295.539079 0.462E-03 0.914404 0.287E-02 0.026116 0.868E-04 211.5729
47 -295.539012 0.457E-03 0.913935 0.285E-02 0.026107 0.854E-04 215.8511
48 -295.539097 0.455E-03 0.914576 0.280E-02 0.026118 0.852E-04 218.0270
49 -295.538981 0.461E-03 0.913924 0.282E-02 0.026097 0.859E-04 220.2442
50 -295.539068 0.460E-03 0.914258 0.278E-02 0.026116 0.863E-04 223.4773
51 -295.539016 0.453E-03 0.914174 0.273E-02 0.026103 0.857E-04 224.8663
52 -295.538994 0.445E-03 0.914073 0.268E-02 0.026101 0.840E-04 226.9200
53 -295.538986 0.439E-03 0.914062 0.264E-02 0.026101 0.825E-04 228.0736
54 -295.538852 0.451E-03 0.912964 0.281E-02 0.026086 0.823E-04 230.0391
55 -295.538774 0.450E-03 0.912593 0.279E-02 0.026069 0.824E-04 232.1554
56 -295.538742 0.443E-03 0.912490 0.274E-02 0.026062 0.813E-04 233.5679
58 -295.538866 0.440E-03 0.913381 0.270E-02 0.026079 0.815E-04 236.5241
60 -295.538996 0.440E-03 0.913958 0.268E-02 0.026105 0.815E-04 238.2310
61 -295.539026 0.434E-03 0.913938 0.263E-02 0.026115 0.808E-04 239.6351
62 -295.538994 0.428E-03 0.913724 0.260E-02 0.026110 0.797E-04 241.2483
63 -295.538936 0.425E-03 0.913343 0.258E-02 0.026100 0.790E-04 243.6587
65 -295.538979 0.420E-03 0.913770 0.255E-02 0.026103 0.786E-04 245.6206
67 -295.539072 0.413E-03 0.914226 0.250E-02 0.026121 0.773E-04 247.5880
68 -295.538991 0.415E-03 0.913789 0.250E-02 0.026105 0.778E-04 249.1803
69 -295.538946 0.411E-03 0.913497 0.248E-02 0.026097 0.771E-04 251.4204
71 -295.539108 0.417E-03 0.914481 0.252E-02 0.026123 0.774E-04 254.2932
73 -295.539195 0.410E-03 0.914864 0.246E-02 0.026141 0.763E-04 256.1120
74 -295.539176 0.414E-03 0.914715 0.253E-02 0.026140 0.757E-04 258.6979
75 -295.539264 0.418E-03 0.915143 0.253E-02 0.026157 0.766E-04 260.2532
76 -295.539186 0.420E-03 0.914731 0.253E-02 0.026142 0.770E-04 261.4438
77 -295.539173 0.415E-03 0.914633 0.250E-02 0.026140 0.760E-04 263.7675
78 -295.539158 0.409E-03 0.914544 0.247E-02 0.026137 0.751E-04 265.7714
80 -295.539177 0.393E-03 0.914735 0.236E-02 0.026137 0.727E-04 268.7676
81 -295.539178 0.388E-03 0.914710 0.233E-02 0.026139 0.718E-04 269.9931
82 -295.539141 0.385E-03 0.914580 0.230E-02 0.026131 0.714E-04 271.6688
84 -295.539237 0.383E-03 0.915429 0.233E-02 0.026140 0.703E-04 274.2725
85 -295.539299 0.384E-03 0.915677 0.232E-02 0.026153 0.707E-04 275.5046
86 -295.539294 0.379E-03 0.915678 0.229E-02 0.026151 0.699E-04 277.7932
87 -295.539361 0.370E-03 0.916211 0.223E-02 0.026158 0.686E-04 280.2842
89 -295.539431 0.369E-03 0.916531 0.223E-02 0.026174 0.683E-04 282.0743
91 -295.539504 0.371E-03 0.917069 0.226E-02 0.026184 0.680E-04 285.1349
92 -295.539505 0.367E-03 0.917131 0.224E-02 0.026183 0.673E-04 286.6681
93 -295.539481 0.364E-03 0.917011 0.222E-02 0.026179 0.667E-04 288.4436
95 -295.539466 0.357E-03 0.916832 0.216E-02 0.026177 0.660E-04 290.0273
96 -295.539451 0.353E-03 0.916645 0.215E-02 0.026178 0.653E-04 291.3736
97 -295.539462 0.350E-03 0.916834 0.213E-02 0.026177 0.647E-04 293.4122
98 -295.539454 0.346E-03 0.916794 0.211E-02 0.026175 0.640E-04 294.5686
101 -295.539607 0.346E-03 0.917586 0.207E-02 0.026202 0.647E-04 295.9586
103 -295.539648 0.342E-03 0.917769 0.207E-02 0.026212 0.638E-04 298.2868
104 -295.539646 0.339E-03 0.917776 0.205E-02 0.026211 0.632E-04 299.6520
105 -295.539627 0.336E-03 0.917650 0.203E-02 0.026208 0.627E-04 301.6064
108 -295.539714 0.334E-03 0.918198 0.201E-02 0.026222 0.623E-04 303.0430
110 -295.539745 0.329E-03 0.918494 0.200E-02 0.026225 0.612E-04 304.8782
111 -295.539748 0.326E-03 0.918622 0.198E-02 0.026222 0.607E-04 306.3535
113 -295.539688 0.324E-03 0.918234 0.197E-02 0.026212 0.601E-04 308.6240
114 -295.539684 0.313E-03 0.918280 0.189E-02 0.026210 0.587E-04 310.3042
116 -295.539663 0.312E-03 0.918207 0.188E-02 0.026205 0.584E-04 311.6865
118 -295.539710 0.309E-03 0.918476 0.186E-02 0.026213 0.578E-04 312.8508
120 -295.539760 0.306E-03 0.918858 0.185E-02 0.026219 0.571E-04 315.1622
122 -295.539670 0.308E-03 0.918302 0.189E-02 0.026204 0.566E-04 316.6716
123 -295.539644 0.306E-03 0.918142 0.188E-02 0.026200 0.563E-04 318.8169
124 -295.539656 0.304E-03 0.918143 0.186E-02 0.026204 0.559E-04 321.0532
125 -295.539638 0.302E-03 0.918033 0.185E-02 0.026201 0.556E-04 322.0640
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.620060958802844E-002
-------
.. >>>>> [ RES MEM : 4.031387 GB ] [ VIRT MEM : 15.379940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 607.040128 s ] [ CPU TIME: 71750.498095 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.031387 GB ] [ VIRT MEM : 15.379940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 607.047258 s ] [ CPU TIME: 71751.409105 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8399309155381861
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.38851018
# PT2 -0.15112795 0.00030224
# rPT2 -0.14726940 0.00029453
#
# E+PT2 -295.53963813 0.00030224
# E+rPT2 -295.53577959 0.00029453
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 5.194327567195710E-003
E = -295.388510183423
Variance = 0.918033268293689 +/- 1.853049780968590E-003
PT norm = 0.161866023575142 +/- 1.717177218664039E-004
PT2 = -0.151127950188739 +/- 3.022433870382129E-004
rPT2 = -0.147269402080564 +/- 2.945266103082413E-004
E+PT2 = -295.539638133611 +/- 3.022433870382129E-004
E+rPT2 = -295.535779585503 +/- 2.945266103082413E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.70401502575
Vee = 312.435361199505
Vecp = 0.000000000000000E+000
T = 295.022469259807
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1592 -295.58799581
-0.1786 -295.57447245
-0.2127 -295.56915602
-0.2643 -295.56654812
-0.3274 -295.56512407
-0.3930 -295.56467406
-0.4569 -295.56422548
=========== ===================
* Number of unique alpha determinants 65563
* Number of unique beta determinants 65561
* Saved determinants 655360
.. >>>>> [ RES MEM : 4.046505 GB ] [ VIRT MEM : 15.403042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 614.078181 s ] [ CPU TIME: 72275.669042 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.262248173356056
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3885101834 0.005194 0.294E-02
1 -295.4018720794 0.005619 0.277E-03
2 -295.4022706719 0.005813 0.270E-04
3 -295.4023555621 0.006099 0.502E-05
4 -295.4023698536 0.006214 0.870E-06
5 -295.4023721334 0.006257 0.139E-06
6 -295.4023725266 0.006282 0.242E-07
7 -295.4023725949 0.006295 0.408E-08
8 -295.4023726064 0.006299 0.562E-09
9 -295.4023726080 0.006301 0.692E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.759220 GB ] [ VIRT MEM : 16.337975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.868458 s ] [ CPU TIME: 75577.133927 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.124420 GB ] [ VIRT MEM : 15.478588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.935170 s ] [ CPU TIME: 75585.671742 s ] <<<<< ..
* Energy of state 1 -295.4023726079558
* S^2 of state 1 0.6300667161442835E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.112751 GB ] [ VIRT MEM : 15.478588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.195797 s ] [ CPU TIME: 75726.147265 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.009125 GB ] [ VIRT MEM : 15.350475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.449331 s ] [ CPU TIME: 75758.596706 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* PT2 Energy denominator -295.4023726079558
.. >>>>> [ RES MEM : 4.081490 GB ] [ VIRT MEM : 15.433090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.624932 s ] [ CPU TIME: 75781.067806 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.081490 GB ] [ VIRT MEM : 15.433090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.634153 s ] [ CPU TIME: 75782.247929 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* Number of tasks 793299
* Number of fragmented tasks 15041
* Number of threads for PT2 128
* Memory (Gb) 12.58426653094590
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.541862 0.191E-02 0.870822 0.130E-01 0.023461 0.330E-03 93.2552
4 -295.541596 0.132E-02 0.868951 0.907E-02 0.023418 0.227E-03 113.4778
5 -295.541270 0.107E-02 0.865641 0.749E-02 0.023385 0.184E-03 131.7804
6 -295.542309 0.139E-02 0.870199 0.776E-02 0.023613 0.278E-03 152.0813
7 -295.542640 0.121E-02 0.871250 0.660E-02 0.023680 0.241E-03 165.9731
8 -295.541965 0.125E-02 0.868867 0.619E-02 0.023521 0.265E-03 184.2447
9 -295.542060 0.112E-02 0.868765 0.550E-02 0.023548 0.235E-03 202.0313
10 -295.541416 0.119E-02 0.865602 0.587E-02 0.023416 0.250E-03 206.3497
11 -295.541370 0.108E-02 0.865773 0.530E-02 0.023393 0.227E-03 211.8093
12 -295.540904 0.113E-02 0.862684 0.601E-02 0.023319 0.225E-03 223.9573
13 -295.541337 0.113E-02 0.865430 0.619E-02 0.023389 0.219E-03 231.7429
14 -295.542096 0.130E-02 0.870099 0.744E-02 0.023522 0.243E-03 245.2115
15 -295.541750 0.126E-02 0.868299 0.716E-02 0.023457 0.235E-03 257.5250
16 -295.541662 0.117E-02 0.867388 0.679E-02 0.023448 0.218E-03 258.7817
17 -295.542056 0.117E-02 0.869755 0.681E-02 0.023515 0.215E-03 263.1400
18 -295.541833 0.113E-02 0.868291 0.658E-02 0.023481 0.206E-03 273.1139
19 -295.542129 0.112E-02 0.870232 0.658E-02 0.023528 0.202E-03 287.4450
20 -295.542403 0.109E-02 0.872088 0.652E-02 0.023569 0.196E-03 302.2378
21 -295.542585 0.106E-02 0.873219 0.630E-02 0.023599 0.189E-03 304.9741
22 -295.542407 0.102E-02 0.872198 0.605E-02 0.023571 0.182E-03 312.0820
23 -295.542109 0.102E-02 0.870891 0.593E-02 0.023506 0.186E-03 316.7772
24 -295.542128 0.974E-03 0.870901 0.567E-02 0.023511 0.178E-03 325.3605
25 -295.541968 0.936E-03 0.869611 0.553E-02 0.023491 0.169E-03 328.9874
26 -295.541823 0.911E-03 0.868985 0.535E-02 0.023460 0.165E-03 332.4237
27 -295.541987 0.892E-03 0.869816 0.521E-02 0.023489 0.162E-03 346.2776
28 -295.541768 0.887E-03 0.868500 0.520E-02 0.023454 0.160E-03 359.4283
29 -295.541838 0.859E-03 0.868717 0.502E-02 0.023474 0.155E-03 371.1611
30 -295.541883 0.831E-03 0.869446 0.490E-02 0.023471 0.150E-03 383.5687
31 -295.541908 0.793E-03 0.869724 0.468E-02 0.023474 0.144E-03 387.4573
32 -295.541961 0.770E-03 0.870023 0.454E-02 0.023484 0.139E-03 398.9936
33 -295.542236 0.796E-03 0.871546 0.466E-02 0.023536 0.145E-03 403.8030
34 -295.542082 0.797E-03 0.870583 0.466E-02 0.023512 0.145E-03 416.1551
35 -295.542076 0.774E-03 0.870308 0.453E-02 0.023518 0.141E-03 420.5523
36 -295.541984 0.750E-03 0.870046 0.443E-02 0.023495 0.136E-03 426.5064
37 -295.541804 0.751E-03 0.868726 0.451E-02 0.023468 0.134E-03 430.2882
38 -295.541874 0.735E-03 0.869464 0.445E-02 0.023472 0.131E-03 434.7078
39 -295.541836 0.726E-03 0.869033 0.443E-02 0.023468 0.129E-03 440.4833
40 -295.541745 0.713E-03 0.868490 0.435E-02 0.023453 0.126E-03 445.2574
41 -295.541871 0.707E-03 0.869168 0.430E-02 0.023477 0.126E-03 455.4756
42 -295.541737 0.703E-03 0.867978 0.436E-02 0.023464 0.123E-03 465.6716
43 -295.541736 0.685E-03 0.868160 0.427E-02 0.023459 0.120E-03 476.2156
44 -295.541630 0.678E-03 0.867412 0.424E-02 0.023444 0.118E-03 480.7735
45 -295.541591 0.664E-03 0.867390 0.414E-02 0.023433 0.116E-03 486.5560
46 -295.541759 0.671E-03 0.868615 0.423E-02 0.023456 0.116E-03 488.8557
47 -295.541724 0.660E-03 0.868482 0.419E-02 0.023450 0.113E-03 498.7677
48 -295.541573 0.664E-03 0.867548 0.421E-02 0.023424 0.114E-03 503.0341
49 -295.541450 0.662E-03 0.866677 0.422E-02 0.023406 0.113E-03 507.4110
50 -295.541524 0.639E-03 0.867121 0.408E-02 0.023421 0.109E-03 514.8526
51 -295.541495 0.627E-03 0.866980 0.400E-02 0.023415 0.107E-03 519.6935
52 -295.541360 0.629E-03 0.866187 0.400E-02 0.023391 0.107E-03 523.6589
53 -295.541410 0.619E-03 0.866828 0.398E-02 0.023393 0.105E-03 527.0128
54 -295.541295 0.618E-03 0.865980 0.400E-02 0.023377 0.104E-03 532.4996
55 -295.541309 0.607E-03 0.865986 0.392E-02 0.023383 0.103E-03 537.0368
56 -295.541194 0.595E-03 0.865165 0.382E-02 0.023368 0.101E-03 539.0150
58 -295.541099 0.579E-03 0.864770 0.370E-02 0.023344 0.993E-04 546.1852
59 -295.541155 0.572E-03 0.865167 0.366E-02 0.023352 0.979E-04 547.3878
60 -295.541044 0.573E-03 0.864422 0.367E-02 0.023336 0.976E-04 552.1851
61 -295.541032 0.563E-03 0.864277 0.362E-02 0.023335 0.960E-04 556.6951
62 -295.541103 0.559E-03 0.864781 0.359E-02 0.023346 0.950E-04 561.3850
63 -295.541037 0.558E-03 0.864259 0.359E-02 0.023337 0.943E-04 567.0647
64 -295.541021 0.549E-03 0.864050 0.354E-02 0.023338 0.928E-04 568.3675
65 -295.541060 0.542E-03 0.864214 0.349E-02 0.023345 0.917E-04 570.3314
67 -295.541027 0.527E-03 0.864012 0.340E-02 0.023340 0.891E-04 574.2832
68 -295.540982 0.521E-03 0.863664 0.337E-02 0.023333 0.881E-04 577.8066
69 -295.541198 0.558E-03 0.864823 0.352E-02 0.023373 0.956E-04 582.5989
70 -295.541268 0.549E-03 0.865357 0.347E-02 0.023383 0.940E-04 583.8641
71 -295.541314 0.543E-03 0.865755 0.344E-02 0.023387 0.927E-04 588.7325
72 -295.541310 0.535E-03 0.865821 0.339E-02 0.023383 0.915E-04 590.0534
73 -295.541267 0.529E-03 0.865558 0.336E-02 0.023375 0.906E-04 592.8776
74 -295.541238 0.523E-03 0.865314 0.332E-02 0.023372 0.894E-04 599.9446
75 -295.541214 0.517E-03 0.865319 0.327E-02 0.023364 0.886E-04 602.2915
76 -295.541196 0.510E-03 0.865206 0.323E-02 0.023362 0.874E-04 605.4670
77 -295.541295 0.513E-03 0.865698 0.323E-02 0.023381 0.884E-04 611.4824
78 -295.541357 0.510E-03 0.866103 0.321E-02 0.023391 0.877E-04 618.3906
80 -295.541375 0.497E-03 0.865858 0.312E-02 0.023403 0.860E-04 624.1836
81 -295.541403 0.492E-03 0.866093 0.309E-02 0.023405 0.850E-04 626.2049
82 -295.541406 0.486E-03 0.866182 0.305E-02 0.023404 0.839E-04 630.7698
83 -295.541337 0.484E-03 0.866145 0.305E-02 0.023382 0.832E-04 632.5868
84 -295.541307 0.479E-03 0.866069 0.301E-02 0.023375 0.826E-04 636.2210
85 -295.541327 0.474E-03 0.866384 0.299E-02 0.023374 0.816E-04 639.8566
86 -295.541347 0.469E-03 0.866518 0.296E-02 0.023377 0.807E-04 644.3680
87 -295.541395 0.466E-03 0.866669 0.293E-02 0.023388 0.806E-04 650.1453
89 -295.541416 0.456E-03 0.866818 0.287E-02 0.023391 0.788E-04 653.9071
90 -295.541332 0.459E-03 0.866204 0.291E-02 0.023379 0.788E-04 655.8885
91 -295.541268 0.458E-03 0.865798 0.290E-02 0.023369 0.787E-04 661.7868
92 -295.541248 0.452E-03 0.865664 0.288E-02 0.023366 0.772E-04 665.4623
93 -295.541314 0.452E-03 0.865970 0.287E-02 0.023379 0.774E-04 668.2152
94 -295.541270 0.449E-03 0.865666 0.285E-02 0.023372 0.769E-04 670.1026
95 -295.541249 0.445E-03 0.865535 0.283E-02 0.023368 0.762E-04 672.3595
96 -295.541290 0.442E-03 0.865710 0.280E-02 0.023376 0.758E-04 676.7432
97 -295.541257 0.439E-03 0.865428 0.279E-02 0.023372 0.751E-04 681.0035
98 -295.541249 0.434E-03 0.865432 0.276E-02 0.023368 0.744E-04 683.5205
100 -295.541210 0.424E-03 0.865200 0.270E-02 0.023363 0.729E-04 687.2781
101 -295.541207 0.419E-03 0.865160 0.267E-02 0.023363 0.722E-04 688.6286
103 -295.541232 0.412E-03 0.865489 0.263E-02 0.023363 0.708E-04 692.9421
104 -295.541210 0.408E-03 0.865384 0.261E-02 0.023358 0.703E-04 697.0291
105 -295.541138 0.411E-03 0.864929 0.262E-02 0.023346 0.707E-04 701.0020
107 -295.541154 0.406E-03 0.865071 0.258E-02 0.023348 0.699E-04 703.5818
109 -295.541133 0.397E-03 0.864936 0.253E-02 0.023344 0.686E-04 706.5609
110 -295.541170 0.395E-03 0.865105 0.251E-02 0.023351 0.684E-04 709.5542
111 -295.541195 0.392E-03 0.865257 0.249E-02 0.023356 0.679E-04 713.4578
112 -295.541188 0.389E-03 0.865138 0.247E-02 0.023356 0.673E-04 714.7719
113 -295.541213 0.386E-03 0.865282 0.245E-02 0.023361 0.668E-04 718.4199
114 -295.541221 0.383E-03 0.865332 0.243E-02 0.023362 0.663E-04 722.2585
115 -295.541220 0.380E-03 0.865310 0.241E-02 0.023362 0.657E-04 725.3603
117 -295.541279 0.375E-03 0.865652 0.239E-02 0.023373 0.650E-04 726.7676
118 -295.541238 0.375E-03 0.865372 0.238E-02 0.023366 0.648E-04 728.0468
120 -295.541188 0.368E-03 0.865052 0.234E-02 0.023358 0.638E-04 733.0044
122 -295.541169 0.362E-03 0.864797 0.231E-02 0.023359 0.628E-04 737.3554
123 -295.541160 0.359E-03 0.864733 0.229E-02 0.023358 0.623E-04 741.4084
124 -295.541136 0.357E-03 0.864588 0.227E-02 0.023353 0.620E-04 745.5303
125 -295.541149 0.355E-03 0.864671 0.226E-02 0.023355 0.615E-04 749.9404
126 -295.541140 0.352E-03 0.864590 0.224E-02 0.023354 0.610E-04 753.9069
127 -295.541172 0.351E-03 0.864658 0.222E-02 0.023363 0.611E-04 755.2196
128 -295.541169 0.348E-03 0.864665 0.221E-02 0.023362 0.606E-04 758.4630
129 -295.541167 0.345E-03 0.864658 0.219E-02 0.023361 0.601E-04 760.1782
131 -295.541129 0.340E-03 0.864294 0.217E-02 0.023360 0.590E-04 763.4556
132 -295.541127 0.338E-03 0.864341 0.215E-02 0.023359 0.586E-04 764.7834
134 -295.541126 0.333E-03 0.864323 0.212E-02 0.023359 0.577E-04 767.6244
135 -295.541083 0.333E-03 0.864022 0.213E-02 0.023352 0.577E-04 768.6838
136 -295.541100 0.331E-03 0.864144 0.212E-02 0.023355 0.573E-04 772.0275
137 -295.541045 0.333E-03 0.863782 0.213E-02 0.023347 0.575E-04 776.1086
138 -295.541049 0.331E-03 0.863851 0.212E-02 0.023346 0.571E-04 779.3039
139 -295.541048 0.328E-03 0.863947 0.210E-02 0.023344 0.567E-04 780.7215
141 -295.540993 0.326E-03 0.863489 0.208E-02 0.023339 0.566E-04 783.6250
142 -295.541004 0.323E-03 0.863597 0.207E-02 0.023339 0.562E-04 786.5535
143 -295.541004 0.321E-03 0.863605 0.205E-02 0.023339 0.558E-04 790.5713
144 -295.541021 0.319E-03 0.863615 0.204E-02 0.023345 0.557E-04 792.6956
145 -295.541034 0.317E-03 0.863654 0.203E-02 0.023348 0.554E-04 794.0674
146 -295.541034 0.315E-03 0.863679 0.201E-02 0.023348 0.550E-04 796.2251
147 -295.541035 0.313E-03 0.863651 0.200E-02 0.023349 0.546E-04 799.8479
148 -295.541019 0.311E-03 0.863487 0.199E-02 0.023347 0.543E-04 802.1793
149 -295.540986 0.310E-03 0.863237 0.199E-02 0.023343 0.539E-04 804.9816
151 -295.541060 0.311E-03 0.863686 0.199E-02 0.023355 0.539E-04 808.4219
152 -295.541046 0.309E-03 0.863675 0.198E-02 0.023351 0.537E-04 812.6160
153 -295.541033 0.307E-03 0.863578 0.197E-02 0.023349 0.534E-04 816.3988
154 -295.541002 0.307E-03 0.863379 0.197E-02 0.023344 0.533E-04 819.5734
155 -295.540985 0.305E-03 0.863309 0.195E-02 0.023339 0.531E-04 823.2641
156 -295.540998 0.304E-03 0.863445 0.195E-02 0.023340 0.528E-04 826.1966
157 -295.540976 0.303E-03 0.863351 0.194E-02 0.023336 0.527E-04 828.1097
158 -295.541012 0.303E-03 0.863586 0.194E-02 0.023341 0.527E-04 829.9607
159 -295.541007 0.302E-03 0.863447 0.193E-02 0.023342 0.524E-04 832.8006
160 -295.540968 0.303E-03 0.863211 0.193E-02 0.023336 0.525E-04 835.7434
162 -295.540970 0.299E-03 0.863186 0.190E-02 0.023337 0.519E-04 838.3951
163 -295.540998 0.298E-03 0.863330 0.190E-02 0.023342 0.518E-04 842.5716
165 -295.540997 0.297E-03 0.863385 0.189E-02 0.023341 0.515E-04 845.6394
167 -295.540966 0.295E-03 0.863218 0.186E-02 0.023335 0.513E-04 851.7338
169 -295.540995 0.293E-03 0.863390 0.185E-02 0.023341 0.511E-04 853.9871
170 -295.541034 0.294E-03 0.863622 0.185E-02 0.023347 0.512E-04 857.5171
171 -295.541073 0.295E-03 0.863830 0.185E-02 0.023354 0.514E-04 860.1266
172 -295.541133 0.299E-03 0.864187 0.187E-02 0.023364 0.521E-04 863.9106
174 -295.541167 0.302E-03 0.864296 0.188E-02 0.023372 0.526E-04 867.0566
175 -295.541182 0.300E-03 0.864389 0.187E-02 0.023374 0.524E-04 870.8613
176 -295.541216 0.300E-03 0.864639 0.188E-02 0.023379 0.523E-04 874.9806
179 -295.541174 0.296E-03 0.864470 0.186E-02 0.023370 0.516E-04 876.9815
180 -295.541187 0.295E-03 0.864506 0.185E-02 0.023373 0.514E-04 878.7254
181 -295.541198 0.294E-03 0.864622 0.184E-02 0.023374 0.511E-04 881.8859
182 -295.541195 0.292E-03 0.864662 0.183E-02 0.023372 0.508E-04 885.6260
185 -295.541198 0.288E-03 0.864697 0.180E-02 0.023372 0.501E-04 887.7756
186 -295.541195 0.288E-03 0.864647 0.181E-02 0.023372 0.499E-04 890.6863
188 -295.541164 0.286E-03 0.864457 0.180E-02 0.023367 0.495E-04 893.2774
189 -295.541181 0.285E-03 0.864556 0.179E-02 0.023370 0.493E-04 895.2315
190 -295.541169 0.283E-03 0.864458 0.178E-02 0.023368 0.491E-04 898.7266
191 -295.541160 0.282E-03 0.864358 0.178E-02 0.023368 0.488E-04 901.2176
192 -295.541143 0.281E-03 0.864211 0.177E-02 0.023366 0.486E-04 904.0570
193 -295.541129 0.278E-03 0.864094 0.176E-02 0.023364 0.482E-04 906.0378
194 -295.541145 0.277E-03 0.864220 0.175E-02 0.023367 0.480E-04 909.2523
195 -295.541155 0.276E-03 0.864253 0.174E-02 0.023369 0.478E-04 911.6113
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.336862908214704E-002
-------
.. >>>>> [ RES MEM : 10.625343 GB ] [ VIRT MEM : 23.159973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1559.134385 s ] [ CPU TIME: 191994.401788 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.625164 GB ] [ VIRT MEM : 23.159992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1559.152211 s ] [ CPU TIME: 191996.683415 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8529527031795009
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.40237261
# PT2 -0.13878242 0.00027618
# rPT2 -0.13561332 0.00026987
#
# E+PT2 -295.54115502 0.00027618
# E+rPT2 -295.53798593 0.00026987
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 6.300667161442835E-003
E = -295.402372607956
Variance = 0.864253210647803 +/- 1.742492726105683E-003
PT norm = 0.152868011965051 +/- 1.564490149279157E-004
PT2 = -0.138782415811538 +/- 2.761797970868388E-004
rPT2 = -0.135613318473531 +/- 2.698732296831717E-004
E+PT2 = -295.541155023767 +/- 2.761797970868388E-004
E+rPT2 = -295.537985926429 +/- 2.698732296831717E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.72117505798
Vee = 312.408401412030
Vecp = 0.000000000000000E+000
T = 295.052726654975
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1473 -295.56365572
-0.1592 -295.57534686
-0.1786 -295.57290416
-0.2127 -295.56961286
-0.2643 -295.56726117
-0.3274 -295.56581417
-0.3930 -295.56526270
=========== ===================
* Number of unique alpha determinants 107872
* Number of unique beta determinants 107861
* Saved determinants 1310720
.. >>>>> [ RES MEM : 3.096313 GB ] [ VIRT MEM : 14.766308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1574.793538 s ] [ CPU TIME: 193101.518809 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.402294073253870
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4023726080 0.006301 0.268E-02
1 -295.4150929239 0.006715 0.308E-03
2 -295.4154269611 0.006804 0.199E-04
3 -295.4154925763 0.007031 0.376E-05
4 -295.4155038887 0.007130 0.700E-06
5 -295.4155058365 0.007166 0.118E-06
6 -295.4155061703 0.007183 0.228E-07
7 -295.4155062320 0.007193 0.415E-08
8 -295.4155062437 0.007198 0.756E-09
9 -295.4155062459 0.007200 0.113E-09
10 -295.4155062462 0.007201 0.185E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.666878 GB ] [ VIRT MEM : 16.734112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1638.617861 s ] [ CPU TIME: 201203.622439 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.338718 GB ] [ VIRT MEM : 15.015350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1638.765008 s ] [ CPU TIME: 201222.402868 s ] <<<<< ..
* Energy of state 1 -295.4155062462232
* S^2 of state 1 0.7200985613586274E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.309929 GB ] [ VIRT MEM : 15.001011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1647.307571 s ] [ CPU TIME: 201381.980748 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.948048 GB ] [ VIRT MEM : 14.594833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1647.852055 s ] [ CPU TIME: 201446.901689 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -295.4155062462232
.. >>>>> [ RES MEM : 3.145763 GB ] [ VIRT MEM : 14.814003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1648.215592 s ] [ CPU TIME: 201493.428326 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.155388 GB ] [ VIRT MEM : 14.824749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1648.236207 s ] [ CPU TIME: 201496.066297 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 1539967
* Number of fragmented tasks 16040
* Number of threads for PT2 128
* Memory (Gb) 25.16010345466435
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.543106 0.402E-02 0.820809 0.292E-01 0.020744 0.591E-03 471.6924
4 -295.542921 0.272E-02 0.818584 0.195E-01 0.020747 0.407E-03 575.6424
5 -295.542943 0.203E-02 0.819496 0.146E-01 0.020721 0.305E-03 668.6182
6 -295.542902 0.163E-02 0.818724 0.117E-01 0.020728 0.246E-03 765.7479
7 -295.542987 0.136E-02 0.818725 0.981E-02 0.020775 0.212E-03 845.7385
8 -295.543439 0.124E-02 0.821654 0.882E-02 0.020841 0.191E-03 939.3489
9 -295.543324 0.109E-02 0.820527 0.786E-02 0.020828 0.166E-03 1030.6593
10 -295.543819 0.108E-02 0.822683 0.734E-02 0.020923 0.174E-03 1047.2145
11 -295.543133 0.120E-02 0.816686 0.904E-02 0.020856 0.171E-03 1073.5117
12 -295.542626 0.119E-02 0.813332 0.878E-02 0.020777 0.173E-03 1139.1517
13 -295.543117 0.120E-02 0.817318 0.903E-02 0.020837 0.170E-03 1170.2561
14 -295.543523 0.119E-02 0.819232 0.857E-02 0.020915 0.176E-03 1233.4495
15 -295.543183 0.115E-02 0.817434 0.804E-02 0.020853 0.177E-03 1295.4919
16 -295.543805 0.125E-02 0.821108 0.839E-02 0.020958 0.197E-03 1302.0295
17 -295.543702 0.117E-02 0.820379 0.791E-02 0.020942 0.185E-03 1329.7334
18 -295.543789 0.111E-02 0.821011 0.748E-02 0.020954 0.175E-03 1381.8408
19 -295.543541 0.108E-02 0.819197 0.725E-02 0.020924 0.170E-03 1450.7159
20 -295.543329 0.105E-02 0.818088 0.697E-02 0.020881 0.167E-03 1524.0250
21 -295.542959 0.106E-02 0.815882 0.699E-02 0.020819 0.171E-03 1533.9308
22 -295.543348 0.108E-02 0.818671 0.719E-02 0.020873 0.173E-03 1569.0040
23 -295.543534 0.105E-02 0.819665 0.694E-02 0.020907 0.168E-03 1591.1987
24 -295.543377 0.102E-02 0.818094 0.682E-02 0.020896 0.161E-03 1626.0499
25 -295.543346 0.985E-03 0.817763 0.658E-02 0.020893 0.158E-03 1648.0979
26 -295.543144 0.968E-03 0.816601 0.643E-02 0.020859 0.155E-03 1663.5424
27 -295.543322 0.948E-03 0.817367 0.623E-02 0.020897 0.154E-03 1730.7929
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239 -295.543313 0.260E-03 0.816734 0.165E-02 0.020902 0.448E-04 4438.2939
240 -295.543310 0.259E-03 0.816737 0.164E-02 0.020901 0.446E-04 4440.1685
241 -295.543296 0.259E-03 0.816646 0.164E-02 0.020899 0.444E-04 4448.1969
242 -295.543309 0.258E-03 0.816725 0.163E-02 0.020901 0.443E-04 4455.0352
243 -295.543307 0.257E-03 0.816718 0.163E-02 0.020901 0.441E-04 4456.1218
244 -295.543320 0.256E-03 0.816807 0.162E-02 0.020902 0.440E-04 4469.9958
245 -295.543300 0.256E-03 0.816673 0.162E-02 0.020899 0.439E-04 4476.3291
247 -295.543291 0.255E-03 0.816610 0.162E-02 0.020898 0.437E-04 4483.4226
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.089801769911166E-002
-------
.. >>>>> [ RES MEM : 4.422512 GB ] [ VIRT MEM : 15.995792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6142.047786 s ] [ CPU TIME: 774636.117748 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.393204 GB ] [ VIRT MEM : 15.963562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6142.098540 s ] [ CPU TIME: 774642.612894 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8646719744152783
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.41550625
# PT2 -0.12778507 0.00025534
# rPT2 -0.12516928 0.00025011
#
# E+PT2 -295.54329132 0.00025534
# E+rPT2 -295.54067553 0.00025011
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 7.200985613586274E-003
E = -295.415506246223
Variance = 0.816610351155586 +/- 1.621170938868833E-003
PT norm = 0.144561466854455 +/- 1.512484167330933E-004
PT2 = -0.127785072862521 +/- 2.553400585659615E-004
rPT2 = -0.125169282971595 +/- 2.501131887212829E-004
E+PT2 = -295.543291319086 +/- 2.553400585659615E-004
E+rPT2 = -295.540675529195 +/- 2.501131887212829E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.74000795309
Vee = 312.384110328015
Vecp = 0.000000000000000E+000
T = 295.082716995837
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1356 -295.57290978
-0.1473 -295.56819508
-0.1592 -295.57343540
-0.1786 -295.57252980
-0.2127 -295.57010577
-0.2643 -295.56792551
-0.3274 -295.56645992
=========== ===================
* Number of unique alpha determinants 177355
* Number of unique beta determinants 177404
* Saved determinants 2621440
.. >>>>> [ RES MEM : 3.534824 GB ] [ VIRT MEM : 15.387665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6174.165279 s ] [ CPU TIME: 777034.900780 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.603200454264879
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4155062462 0.007201 0.255E-02
1 -295.4283069988 0.007346 0.140E-03
2 -295.4285375586 0.007452 0.121E-04
3 -295.4285740707 0.007569 0.188E-05
4 -295.4285796871 0.007610 0.323E-06
5 -295.4285805707 0.007613 0.514E-07
6 -295.4285807144 0.007612 0.881E-08
7 -295.4285807381 0.007612 0.134E-08
8 -295.4285807419 0.007612 0.185E-09
9 -295.4285807424 0.007611 0.296E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.129829 GB ] [ VIRT MEM : 18.868134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6327.946006 s ] [ CPU TIME: 796339.827471 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.512596 GB ] [ VIRT MEM : 15.344681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6328.222516 s ] [ CPU TIME: 796360.298043 s ] <<<<< ..
* Energy of state 1 -295.4285807424495
* S^2 of state 1 0.7611342516200840E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.496624 GB ] [ VIRT MEM : 15.344681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6343.907683 s ] [ CPU TIME: 796553.987079 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.420444 GB ] [ VIRT MEM : 15.073231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6344.929200 s ] [ CPU TIME: 796672.228829 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* PT2 Energy denominator -295.4285807424495
.. >>>>> [ RES MEM : 3.754269 GB ] [ VIRT MEM : 15.426579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6345.664251 s ] [ CPU TIME: 796766.305743 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.754292 GB ] [ VIRT MEM : 15.426579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6345.698754 s ] [ CPU TIME: 796770.721643 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* Number of tasks 3010966
* Number of fragmented tasks 16731
* Number of threads for PT2 128
* Memory (Gb) 45.13610125772655
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.542272 0.791E-03 0.743250 0.505E-02 0.018121 0.176E-03 1450.4152
4 -295.543391 0.134E-02 0.750981 0.931E-02 0.018295 0.222E-03 1755.2159
5 -295.543730 0.107E-02 0.752482 0.722E-02 0.018362 0.181E-03 2043.9608
6 -295.544625 0.129E-02 0.757316 0.773E-02 0.018538 0.239E-03 2326.1553
7 -295.544543 0.108E-02 0.756839 0.649E-02 0.018525 0.201E-03 2553.2280
8 -295.544492 0.940E-03 0.755524 0.583E-02 0.018534 0.174E-03 2846.1988
9 -295.546777 0.250E-02 0.772313 0.180E-01 0.018858 0.368E-03 3120.5478
10 -295.545866 0.241E-02 0.767350 0.168E-01 0.018693 0.368E-03 3199.4744
11 -295.545815 0.217E-02 0.768394 0.152E-01 0.018654 0.334E-03 3261.5167
12 -295.545631 0.198E-02 0.766833 0.139E-01 0.018635 0.305E-03 3438.7197
13 -295.545893 0.184E-02 0.768783 0.129E-01 0.018668 0.282E-03 3525.5175
14 -295.546008 0.171E-02 0.769485 0.120E-01 0.018686 0.261E-03 3721.7626
15 -295.546437 0.165E-02 0.771982 0.114E-01 0.018759 0.254E-03 3864.3433
16 -295.546325 0.154E-02 0.772499 0.107E-01 0.018715 0.242E-03 3885.3697
17 -295.545977 0.149E-02 0.770057 0.103E-01 0.018662 0.233E-03 3936.5485
18 -295.545623 0.145E-02 0.767449 0.101E-01 0.018612 0.225E-03 4075.9358
19 -295.545537 0.137E-02 0.766895 0.955E-02 0.018597 0.214E-03 4275.2746
20 -295.545144 0.136E-02 0.764630 0.934E-02 0.018528 0.215E-03 4494.1271
21 -295.545300 0.130E-02 0.765043 0.888E-02 0.018566 0.208E-03 4521.4102
22 -295.545325 0.124E-02 0.765532 0.849E-02 0.018565 0.197E-03 4602.7424
23 -295.545061 0.122E-02 0.763795 0.829E-02 0.018520 0.194E-03 4657.5544
24 -295.544862 0.118E-02 0.762661 0.802E-02 0.018486 0.189E-03 4772.3095
25 -295.544939 0.114E-02 0.763165 0.773E-02 0.018497 0.181E-03 4854.3869
26 -295.545180 0.112E-02 0.764465 0.754E-02 0.018543 0.180E-03 4893.1772
27 -295.545349 0.109E-02 0.765415 0.732E-02 0.018571 0.175E-03 5088.0740
28 -295.545323 0.105E-02 0.765183 0.705E-02 0.018566 0.169E-03 5271.7767
29 -295.545346 0.101E-02 0.764767 0.681E-02 0.018584 0.164E-03 5447.5293
30 -295.545595 0.101E-02 0.766098 0.672E-02 0.018629 0.165E-03 5625.3633
31 -295.545365 0.998E-03 0.764420 0.667E-02 0.018599 0.162E-03 5675.8245
32 -295.545396 0.967E-03 0.764945 0.648E-02 0.018597 0.157E-03 5851.5399
33 -295.545437 0.938E-03 0.765156 0.628E-02 0.018605 0.152E-03 5923.7121
34 -295.545317 0.916E-03 0.764185 0.616E-02 0.018592 0.148E-03 6098.9635
35 -295.545572 0.926E-03 0.766294 0.635E-02 0.018621 0.146E-03 6163.6498
36 -295.545600 0.903E-03 0.766359 0.618E-02 0.018629 0.143E-03 6225.7940
37 -295.545415 0.898E-03 0.764984 0.616E-02 0.018602 0.141E-03 6278.1974
38 -295.545763 0.942E-03 0.766995 0.635E-02 0.018661 0.150E-03 6327.0847
39 -295.545671 0.922E-03 0.766572 0.620E-02 0.018644 0.147E-03 6406.8788
40 -295.545654 0.898E-03 0.766301 0.605E-02 0.018646 0.143E-03 6481.2001
41 -295.545762 0.883E-03 0.766779 0.592E-02 0.018668 0.142E-03 6624.3226
42 -295.545739 0.858E-03 0.766895 0.575E-02 0.018657 0.138E-03 6768.9549
43 -295.545797 0.840E-03 0.767139 0.562E-02 0.018670 0.135E-03 6925.2973
44 -295.545758 0.821E-03 0.767079 0.549E-02 0.018661 0.133E-03 6954.2793
45 -295.545981 0.833E-03 0.768087 0.546E-02 0.018708 0.138E-03 7036.2761
46 -295.545922 0.813E-03 0.767628 0.535E-02 0.018700 0.134E-03 7061.9402
47 -295.545797 0.805E-03 0.766870 0.529E-02 0.018679 0.133E-03 7206.6995
48 -295.545814 0.788E-03 0.766772 0.518E-02 0.018687 0.131E-03 7258.9502
49 -295.545614 0.790E-03 0.765638 0.516E-02 0.018651 0.132E-03 7324.4729
50 -295.545522 0.780E-03 0.765206 0.507E-02 0.018633 0.130E-03 7399.9360
51 -295.545579 0.766E-03 0.765729 0.500E-02 0.018639 0.128E-03 7459.2295
52 -295.545564 0.752E-03 0.765882 0.490E-02 0.018630 0.126E-03 7530.7166
53 -295.545583 0.739E-03 0.765723 0.481E-02 0.018641 0.124E-03 7561.3396
54 -295.545489 0.732E-03 0.765157 0.475E-02 0.018625 0.123E-03 7633.6387
55 -295.545497 0.718E-03 0.765239 0.467E-02 0.018626 0.121E-03 7679.3296
56 -295.545427 0.709E-03 0.764778 0.460E-02 0.018615 0.119E-03 7708.3119
57 -295.545370 0.701E-03 0.764557 0.455E-02 0.018602 0.118E-03 7727.8739
58 -295.545365 0.688E-03 0.764347 0.447E-02 0.018604 0.116E-03 7791.0167
59 -295.545508 0.692E-03 0.765244 0.449E-02 0.018627 0.116E-03 7802.1634
60 -295.545486 0.680E-03 0.765166 0.441E-02 0.018620 0.114E-03 7854.1533
61 -295.545435 0.671E-03 0.764914 0.435E-02 0.018612 0.113E-03 7915.5681
62 -295.545412 0.660E-03 0.764934 0.428E-02 0.018603 0.111E-03 7963.4940
63 -295.545470 0.652E-03 0.765263 0.422E-02 0.018614 0.110E-03 8038.5829
64 -295.545598 0.658E-03 0.765964 0.425E-02 0.018637 0.111E-03 8062.6536
65 -295.545531 0.651E-03 0.765578 0.420E-02 0.018625 0.110E-03 8096.4932
66 -295.545590 0.644E-03 0.765895 0.415E-02 0.018636 0.109E-03 8104.8322
67 -295.545633 0.636E-03 0.766275 0.410E-02 0.018640 0.107E-03 8151.4955
68 -295.545696 0.629E-03 0.766663 0.406E-02 0.018652 0.106E-03 8189.7209
69 -295.545672 0.617E-03 0.766786 0.398E-02 0.018641 0.104E-03 8241.5221
70 -295.545634 0.609E-03 0.766569 0.393E-02 0.018633 0.103E-03 8265.3997
71 -295.545572 0.604E-03 0.766177 0.389E-02 0.018623 0.102E-03 8321.0273
72 -295.545621 0.597E-03 0.766401 0.385E-02 0.018632 0.101E-03 8341.3632
73 -295.545549 0.593E-03 0.766024 0.381E-02 0.018619 0.101E-03 8369.5034
74 -295.545511 0.586E-03 0.765704 0.377E-02 0.018615 0.992E-04 8452.1263
75 -295.545500 0.579E-03 0.765736 0.372E-02 0.018610 0.980E-04 8482.9831
76 -295.545521 0.573E-03 0.765923 0.367E-02 0.018614 0.971E-04 8520.1708
77 -295.545558 0.567E-03 0.766042 0.363E-02 0.018622 0.961E-04 8589.4099
78 -295.545556 0.559E-03 0.765965 0.358E-02 0.018622 0.949E-04 8635.7508
79 -295.545602 0.554E-03 0.766398 0.356E-02 0.018627 0.938E-04 8655.5688
80 -295.545590 0.547E-03 0.766326 0.352E-02 0.018625 0.926E-04 8729.4383
81 -295.545638 0.543E-03 0.766657 0.349E-02 0.018632 0.917E-04 8755.1967
82 -295.545699 0.539E-03 0.766905 0.346E-02 0.018644 0.915E-04 8805.8142
83 -295.545640 0.536E-03 0.766463 0.344E-02 0.018636 0.907E-04 8821.2340
84 -295.545649 0.530E-03 0.766470 0.342E-02 0.018638 0.897E-04 8871.0214
85 -295.545667 0.524E-03 0.766416 0.338E-02 0.018645 0.889E-04 8912.3391
86 -295.545616 0.521E-03 0.766098 0.335E-02 0.018636 0.883E-04 8961.5571
87 -295.545569 0.517E-03 0.765745 0.333E-02 0.018630 0.875E-04 9012.8048
88 -295.545552 0.511E-03 0.765624 0.330E-02 0.018628 0.866E-04 9024.5278
89 -295.545611 0.509E-03 0.766135 0.330E-02 0.018634 0.858E-04 9065.6762
90 -295.545650 0.505E-03 0.766348 0.327E-02 0.018641 0.851E-04 9091.4338
91 -295.545573 0.505E-03 0.765866 0.327E-02 0.018628 0.851E-04 9161.7547
92 -295.545587 0.500E-03 0.765940 0.323E-02 0.018631 0.842E-04 9199.6385
93 -295.545538 0.492E-03 0.765732 0.317E-02 0.018620 0.831E-04 9240.3209
94 -295.545549 0.487E-03 0.765830 0.314E-02 0.018621 0.823E-04 9250.1747
95 -295.545449 0.492E-03 0.765214 0.317E-02 0.018605 0.830E-04 9268.7543
96 -295.545501 0.489E-03 0.765416 0.314E-02 0.018617 0.829E-04 9296.3340
97 -295.545604 0.495E-03 0.766146 0.319E-02 0.018631 0.833E-04 9340.8488
98 -295.545635 0.491E-03 0.766323 0.316E-02 0.018636 0.826E-04 9354.6166
100 -295.545627 0.483E-03 0.766234 0.310E-02 0.018636 0.814E-04 9382.9208
101 -295.545629 0.478E-03 0.766273 0.307E-02 0.018636 0.805E-04 9398.6175
102 -295.545657 0.474E-03 0.766421 0.305E-02 0.018641 0.799E-04 9400.1998
103 -295.545748 0.478E-03 0.767072 0.309E-02 0.018655 0.804E-04 9441.4384
104 -295.545741 0.474E-03 0.767013 0.306E-02 0.018654 0.796E-04 9487.1510
105 -295.545750 0.469E-03 0.767037 0.303E-02 0.018656 0.789E-04 9526.6856
106 -295.545737 0.465E-03 0.767050 0.300E-02 0.018652 0.782E-04 9529.6991
107 -295.545788 0.464E-03 0.767529 0.301E-02 0.018656 0.776E-04 9552.9137
109 -295.545723 0.457E-03 0.767271 0.296E-02 0.018642 0.769E-04 9580.3491
110 -295.545754 0.454E-03 0.767551 0.294E-02 0.018646 0.763E-04 9606.3161
111 -295.545650 0.462E-03 0.766932 0.298E-02 0.018628 0.776E-04 9646.5821
112 -295.545623 0.458E-03 0.766908 0.296E-02 0.018620 0.771E-04 9659.9623
113 -295.545575 0.456E-03 0.766626 0.295E-02 0.018612 0.768E-04 9689.8111
114 -295.545621 0.455E-03 0.766850 0.293E-02 0.018622 0.768E-04 9729.5263
115 -295.545548 0.457E-03 0.766382 0.294E-02 0.018610 0.770E-04 9752.3157
116 -295.545573 0.453E-03 0.766648 0.293E-02 0.018611 0.764E-04 9754.4417
117 -295.545611 0.451E-03 0.766984 0.292E-02 0.018615 0.758E-04 9766.8241
118 -295.545629 0.448E-03 0.767171 0.290E-02 0.018617 0.752E-04 9789.5264
119 -295.545682 0.447E-03 0.767467 0.290E-02 0.018626 0.751E-04 9798.1307
120 -295.545647 0.445E-03 0.767100 0.289E-02 0.018624 0.745E-04 9842.8670
121 -295.545634 0.441E-03 0.767072 0.287E-02 0.018621 0.740E-04 9844.6971
122 -295.545642 0.437E-03 0.767098 0.285E-02 0.018623 0.734E-04 9874.8004
123 -295.545637 0.434E-03 0.766994 0.283E-02 0.018624 0.728E-04 9914.2027
124 -295.545545 0.440E-03 0.766206 0.285E-02 0.018614 0.739E-04 9956.4584
125 -295.545586 0.438E-03 0.766433 0.283E-02 0.018622 0.736E-04 9996.2800
126 -295.545603 0.435E-03 0.766512 0.281E-02 0.018625 0.731E-04 10035.9678
127 -295.545607 0.432E-03 0.766513 0.279E-02 0.018627 0.726E-04 10045.8240
128 -295.545584 0.429E-03 0.766391 0.277E-02 0.018622 0.722E-04 10081.9092
129 -295.545541 0.428E-03 0.766219 0.276E-02 0.018613 0.722E-04 10095.1066
131 -295.545539 0.421E-03 0.766329 0.271E-02 0.018610 0.712E-04 10134.8503
132 -295.545617 0.425E-03 0.766898 0.275E-02 0.018621 0.714E-04 10140.5967
133 -295.545598 0.423E-03 0.766842 0.273E-02 0.018616 0.710E-04 10148.1581
134 -295.545567 0.420E-03 0.766667 0.272E-02 0.018611 0.707E-04 10176.3633
135 -295.545532 0.420E-03 0.766410 0.273E-02 0.018605 0.707E-04 10200.7686
136 -295.545540 0.417E-03 0.766489 0.271E-02 0.018605 0.702E-04 10226.8413
137 -295.545538 0.414E-03 0.766584 0.269E-02 0.018603 0.697E-04 10268.1529
138 -295.545511 0.412E-03 0.766461 0.267E-02 0.018598 0.694E-04 10306.0292
139 -295.545562 0.412E-03 0.766768 0.267E-02 0.018606 0.695E-04 10321.9322
140 -295.545526 0.411E-03 0.766484 0.267E-02 0.018601 0.692E-04 10328.3469
141 -295.545550 0.409E-03 0.766627 0.265E-02 0.018605 0.688E-04 10347.2888
142 -295.545530 0.406E-03 0.766606 0.263E-02 0.018599 0.685E-04 10377.7808
143 -295.545545 0.404E-03 0.766671 0.261E-02 0.018602 0.681E-04 10414.9539
144 -295.545573 0.405E-03 0.766697 0.262E-02 0.018610 0.682E-04 10436.6534
145 -295.545558 0.403E-03 0.766671 0.260E-02 0.018606 0.678E-04 10449.8516
146 -295.545552 0.400E-03 0.766643 0.259E-02 0.018605 0.674E-04 10476.4371
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362 -295.545749 0.260E-03 0.766512 0.164E-02 0.018670 0.441E-04 14206.6021
363 -295.545730 0.260E-03 0.766383 0.164E-02 0.018667 0.441E-04 14221.0393
364 -295.545751 0.258E-03 0.766535 0.162E-02 0.018670 0.440E-04 14240.7100
365 -295.545742 0.258E-03 0.766492 0.162E-02 0.018668 0.439E-04 14245.3560
366 -295.545719 0.258E-03 0.766347 0.162E-02 0.018664 0.440E-04 14247.5947
367 -295.545725 0.258E-03 0.766393 0.162E-02 0.018665 0.439E-04 14266.6318
368 -295.545722 0.257E-03 0.766372 0.161E-02 0.018665 0.437E-04 14269.4354
369 -295.545753 0.258E-03 0.766568 0.162E-02 0.018670 0.439E-04 14286.2813
370 -295.545745 0.257E-03 0.766556 0.161E-02 0.018668 0.439E-04 14293.2217
371 -295.545754 0.257E-03 0.766618 0.161E-02 0.018669 0.438E-04 14314.1095
372 -295.545745 0.256E-03 0.766572 0.161E-02 0.018667 0.437E-04 14337.2294
373 -295.545743 0.256E-03 0.766587 0.160E-02 0.018667 0.436E-04 14347.2678
374 -295.545744 0.255E-03 0.766594 0.160E-02 0.018666 0.435E-04 14364.8378
375 -295.545749 0.254E-03 0.766605 0.160E-02 0.018668 0.434E-04 14376.1909
377 -295.545728 0.254E-03 0.766463 0.159E-02 0.018665 0.432E-04 14385.7197
378 -295.545699 0.255E-03 0.766274 0.160E-02 0.018660 0.434E-04 14412.1171
379 -295.545682 0.255E-03 0.766164 0.160E-02 0.018657 0.433E-04 14431.3553
380 -295.545677 0.254E-03 0.766118 0.159E-02 0.018657 0.432E-04 14454.9806
381 -295.545704 0.255E-03 0.766280 0.160E-02 0.018661 0.433E-04 14465.2713
382 -295.545692 0.254E-03 0.766185 0.160E-02 0.018660 0.433E-04 14478.5061
383 -295.545723 0.255E-03 0.766364 0.160E-02 0.018665 0.435E-04 14482.4921
384 -295.545765 0.254E-03 0.766612 0.159E-02 0.018672 0.433E-04 14504.1166
385 -295.545757 0.254E-03 0.766586 0.159E-02 0.018670 0.433E-04 14517.1887
386 -295.545748 0.253E-03 0.766560 0.158E-02 0.018668 0.432E-04 14531.7511
387 -295.545750 0.253E-03 0.766549 0.158E-02 0.018669 0.431E-04 14546.7393
388 -295.545746 0.252E-03 0.766522 0.157E-02 0.018668 0.430E-04 14569.3661
389 -295.545778 0.253E-03 0.766731 0.158E-02 0.018674 0.432E-04 14577.0308
390 -295.545772 0.253E-03 0.766679 0.158E-02 0.018673 0.431E-04 14585.6697
392 -295.545807 0.254E-03 0.766927 0.159E-02 0.018678 0.432E-04 14599.1821
393 -295.545785 0.254E-03 0.766797 0.159E-02 0.018674 0.432E-04 14611.1793
394 -295.545767 0.254E-03 0.766680 0.159E-02 0.018671 0.432E-04 14635.7347
395 -295.545758 0.254E-03 0.766639 0.159E-02 0.018669 0.431E-04 14665.7839
397 -295.545768 0.253E-03 0.766641 0.158E-02 0.018672 0.430E-04 14670.4739
398 -295.545759 0.252E-03 0.766579 0.158E-02 0.018671 0.429E-04 14691.7569
400 -295.545748 0.251E-03 0.766536 0.157E-02 0.018669 0.427E-04 14696.7961
401 -295.545762 0.251E-03 0.766635 0.157E-02 0.018671 0.427E-04 14706.3839
402 -295.545799 0.253E-03 0.766821 0.158E-02 0.018678 0.432E-04 14724.0738
403 -295.545797 0.252E-03 0.766787 0.157E-02 0.018678 0.431E-04 14746.0343
404 -295.545800 0.251E-03 0.766777 0.157E-02 0.018679 0.429E-04 14758.1649
405 -295.545785 0.251E-03 0.766676 0.157E-02 0.018677 0.428E-04 14773.7090
406 -295.545769 0.251E-03 0.766565 0.157E-02 0.018675 0.428E-04 14798.1183
407 -295.545758 0.250E-03 0.766500 0.156E-02 0.018673 0.427E-04 14804.2572
409 -295.545778 0.250E-03 0.766615 0.156E-02 0.018676 0.427E-04 14812.9156
410 -295.545760 0.250E-03 0.766464 0.156E-02 0.018674 0.426E-04 14827.9649
411 -295.545749 0.250E-03 0.766413 0.156E-02 0.018672 0.426E-04 14850.2509
412 -295.545767 0.250E-03 0.766526 0.156E-02 0.018675 0.426E-04 14864.6505
414 -295.545748 0.249E-03 0.766443 0.155E-02 0.018671 0.425E-04 14871.8712
415 -295.545759 0.249E-03 0.766517 0.155E-02 0.018673 0.424E-04 14878.1252
416 -295.545762 0.248E-03 0.766532 0.155E-02 0.018673 0.423E-04 14880.2313
417 -295.545750 0.248E-03 0.766456 0.155E-02 0.018671 0.422E-04 14890.7633
418 -295.545739 0.247E-03 0.766376 0.155E-02 0.018669 0.422E-04 14904.1207
419 -295.545732 0.247E-03 0.766295 0.154E-02 0.018669 0.421E-04 14906.2482
420 -295.545741 0.246E-03 0.766344 0.154E-02 0.018671 0.420E-04 14924.0927
421 -295.545750 0.246E-03 0.766410 0.154E-02 0.018672 0.419E-04 14947.1404
422 -295.545757 0.246E-03 0.766470 0.154E-02 0.018673 0.418E-04 14964.7639
423 -295.545758 0.245E-03 0.766465 0.153E-02 0.018673 0.417E-04 14985.9599
424 -295.545768 0.245E-03 0.766521 0.153E-02 0.018675 0.417E-04 14997.5183
425 -295.545747 0.245E-03 0.766397 0.153E-02 0.018671 0.417E-04 15001.4191
426 -295.545753 0.244E-03 0.766418 0.153E-02 0.018673 0.417E-04 15010.5104
427 -295.545750 0.244E-03 0.766428 0.152E-02 0.018672 0.416E-04 15017.6567
428 -295.545769 0.244E-03 0.766559 0.153E-02 0.018675 0.416E-04 15025.1620
429 -295.545781 0.244E-03 0.766627 0.152E-02 0.018677 0.415E-04 15030.4562
430 -295.545775 0.243E-03 0.766610 0.152E-02 0.018676 0.415E-04 15053.0619
431 -295.545785 0.243E-03 0.766673 0.152E-02 0.018677 0.414E-04 15064.5951
432 -295.545763 0.242E-03 0.766565 0.151E-02 0.018673 0.413E-04 15082.0921
433 -295.545777 0.242E-03 0.766654 0.151E-02 0.018675 0.413E-04 15097.3922
434 -295.545781 0.241E-03 0.766681 0.151E-02 0.018676 0.412E-04 15104.4102
436 -295.545776 0.241E-03 0.766663 0.151E-02 0.018675 0.411E-04 15107.6708
437 -295.545779 0.240E-03 0.766669 0.150E-02 0.018676 0.410E-04 15119.7030
438 -295.545766 0.240E-03 0.766609 0.150E-02 0.018673 0.410E-04 15131.3426
439 -295.545757 0.240E-03 0.766561 0.150E-02 0.018671 0.409E-04 15143.9209
440 -295.545759 0.239E-03 0.766566 0.149E-02 0.018672 0.409E-04 15160.7401
441 -295.545754 0.239E-03 0.766538 0.149E-02 0.018671 0.408E-04 15172.4932
442 -295.545746 0.238E-03 0.766493 0.149E-02 0.018669 0.407E-04 15195.9151
444 -295.545724 0.238E-03 0.766374 0.148E-02 0.018666 0.406E-04 15203.2860
445 -295.545737 0.238E-03 0.766445 0.148E-02 0.018668 0.406E-04 15210.6044
446 -295.545738 0.237E-03 0.766461 0.148E-02 0.018668 0.405E-04 15226.8431
447 -295.545734 0.237E-03 0.766422 0.148E-02 0.018667 0.404E-04 15228.3143
448 -295.545726 0.236E-03 0.766365 0.147E-02 0.018666 0.404E-04 15234.9694
450 -295.545723 0.235E-03 0.766367 0.147E-02 0.018665 0.402E-04 15248.5120
452 -295.545713 0.235E-03 0.766281 0.147E-02 0.018664 0.401E-04 15270.4222
453 -295.545709 0.234E-03 0.766251 0.146E-02 0.018663 0.400E-04 15282.6387
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.866330990802880E-002
-------
.. >>>>> [ RES MEM : 5.252758 GB ] [ VIRT MEM : 16.924774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21646.055707 s ] [ CPU TIME: 2751303.664911 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.182644 GB ] [ VIRT MEM : 16.854458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21646.129207 s ] [ CPU TIME: 2751313.071097 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8760724664804022
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.42858074
# PT2 -0.11712841 0.00023424
# rPT2 -0.11498246 0.00022995
#
# E+PT2 -295.54570916 0.00023424
# E+rPT2 -295.54356320 0.00022995
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 7.611342516200840E-003
E = -295.428580742450
Variance = 0.766250915897371 +/- 1.462624641714478E-003
PT norm = 0.136613725181728 +/- 1.463669110595893E-004
PT2 = -0.117128413376235 +/- 2.342398753153116E-004
rPT2 = -0.114982460089595 +/- 2.299482793156260E-004
E+PT2 = -295.545709155826 +/- 2.342398753153116E-004
E+rPT2 = -295.543563202539 +/- 2.299482793156260E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.75986461871
Vee = 312.361074284532
Vecp = 0.000000000000000E+000
T = 295.112535208715
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1252 -295.57615745
-0.1356 -295.57459582
-0.1473 -295.57114111
-0.1592 -295.57363409
-0.1786 -295.57290626
-0.2127 -295.57081963
-0.2643 -295.56869435
=========== ===================
* Number of unique alpha determinants 295602
* Number of unique beta determinants 295574
* Saved determinants 5242880
.. >>>>> [ RES MEM : 4.245342 GB ] [ VIRT MEM : 16.734386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21728.415101 s ] [ CPU TIME: 2758173.375076 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.895488958805799
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4285807424 0.007611 0.250E-02
1 -295.4416173004 0.007782 0.241E-03
2 -295.4418939493 0.007718 0.130E-04
3 -295.4419364438 0.007737 0.223E-05
4 -295.4419434221 0.007718 0.440E-06
5 -295.4419447332 0.007682 0.816E-07
6 -295.4419449836 0.007661 0.193E-07
7 -295.4419450389 0.007651 0.456E-08
8 -295.4419450513 0.007646 0.907E-09
9 -295.4419450541 0.007644 0.181E-09
10 -295.4419450547 0.007643 0.359E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.139465 GB ] [ VIRT MEM : 24.230515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22234.102154 s ] [ CPU TIME: 2821145.778063 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.670670 GB ] [ VIRT MEM : 17.183624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22234.620296 s ] [ CPU TIME: 2821159.832659 s ] <<<<< ..
* Energy of state 1 -295.4419450546688
* S^2 of state 1 0.7642695502887808E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.226826 GB ] [ VIRT MEM : 16.710926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22274.480717 s ] [ CPU TIME: 2821456.308406 s ] <<<<< ..
* Number of generators 5242877
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.252937 GB ] [ VIRT MEM : 16.350094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22276.021190 s ] [ CPU TIME: 2821589.662341 s ] <<<<< ..
* Number of selectors 5242877
* pt2_n_tasks_max 525
* PT2 Energy denominator -295.4419450546688
.. >>>>> [ RES MEM : 5.000816 GB ] [ VIRT MEM : 17.161621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22277.996492 s ] [ CPU TIME: 2821831.819238 s ] <<<<< ..
* Number of generators 5242877
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.039642 GB ] [ VIRT MEM : 17.204594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22278.071766 s ] [ CPU TIME: 2821835.547611 s ] <<<<< ..
* Number of selectors 5242877
* pt2_n_tasks_max 525
* Number of tasks 5874751
* Number of fragmented tasks 17131
* Number of threads for PT2 128
* Memory (Gb) 45.43931642096490
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.547328 0.472E-02 0.704221 0.277E-01 0.016375 0.829E-03 4726.0485
4 -295.547209 0.316E-02 0.702450 0.187E-01 0.016371 0.554E-03 5764.4396
5 -295.547966 0.253E-02 0.708186 0.154E-01 0.016484 0.439E-03 6665.6615
6 -295.546478 0.257E-02 0.699590 0.153E-01 0.016236 0.439E-03 7625.6784
7 -295.546050 0.220E-02 0.697599 0.130E-01 0.016158 0.376E-03 8344.1246
8 -295.546377 0.192E-02 0.701008 0.117E-01 0.016177 0.325E-03 9340.1367
9 -295.546804 0.175E-02 0.703792 0.107E-01 0.016244 0.295E-03 10271.3758
10 -295.545948 0.180E-02 0.698035 0.113E-01 0.016114 0.294E-03 10452.2799
11 -295.545653 0.165E-02 0.696147 0.104E-01 0.016067 0.270E-03 10667.9193
12 -295.545663 0.150E-02 0.696819 0.951E-02 0.016053 0.246E-03 11278.3253
13 -295.545525 0.139E-02 0.696515 0.873E-02 0.016016 0.229E-03 11561.5687
14 -295.546440 0.159E-02 0.702759 0.103E-01 0.016159 0.257E-03 12146.3355
15 -295.546346 0.148E-02 0.702282 0.958E-02 0.016147 0.239E-03 12660.7208
16 -295.545942 0.144E-02 0.699342 0.944E-02 0.016092 0.230E-03 12713.8115
17 -295.546327 0.141E-02 0.701744 0.919E-02 0.016156 0.226E-03 12897.4191
18 -295.546383 0.133E-02 0.702621 0.870E-02 0.016152 0.213E-03 13324.2848
19 -295.546175 0.126E-02 0.701205 0.830E-02 0.016122 0.202E-03 14019.3121
20 -295.546010 0.121E-02 0.699855 0.798E-02 0.016100 0.193E-03 14768.8082
21 -295.546154 0.116E-02 0.700872 0.766E-02 0.016121 0.185E-03 14843.8603
22 -295.546238 0.111E-02 0.700816 0.727E-02 0.016149 0.178E-03 15202.7722
23 -295.546063 0.107E-02 0.699736 0.703E-02 0.016121 0.173E-03 15368.2824
24 -295.546388 0.107E-02 0.701653 0.695E-02 0.016178 0.176E-03 15754.6631
25 -295.546161 0.105E-02 0.700104 0.684E-02 0.016145 0.172E-03 15938.3346
26 -295.546386 0.104E-02 0.701455 0.671E-02 0.016181 0.169E-03 16051.4649
27 -295.546448 0.101E-02 0.702344 0.654E-02 0.016180 0.164E-03 16705.9020
28 -295.546269 0.986E-03 0.701129 0.642E-02 0.016152 0.161E-03 17303.1770
29 -295.546405 0.961E-03 0.702200 0.629E-02 0.016167 0.156E-03 17834.1230
30 -295.546361 0.929E-03 0.701659 0.609E-02 0.016166 0.151E-03 18382.2607
31 -295.546329 0.899E-03 0.701552 0.589E-02 0.016157 0.146E-03 18519.5082
32 -295.546111 0.898E-03 0.699791 0.597E-02 0.016130 0.144E-03 19062.0063
33 -295.546128 0.870E-03 0.699907 0.579E-02 0.016131 0.139E-03 19273.4620
34 -295.546220 0.846E-03 0.700241 0.562E-02 0.016154 0.136E-03 19849.5022
35 -295.546231 0.821E-03 0.700218 0.545E-02 0.016158 0.132E-03 20022.6035
36 -295.546023 0.827E-03 0.698984 0.547E-02 0.016121 0.134E-03 20187.6519
37 -295.546070 0.806E-03 0.698874 0.532E-02 0.016138 0.131E-03 20344.6633
38 -295.546039 0.785E-03 0.698724 0.518E-02 0.016133 0.128E-03 20452.3483
39 -295.546205 0.782E-03 0.699841 0.517E-02 0.016158 0.127E-03 20627.1205
40 -295.546299 0.768E-03 0.700362 0.506E-02 0.016174 0.125E-03 20878.0337
41 -295.546281 0.749E-03 0.700054 0.495E-02 0.016176 0.122E-03 21264.5202
42 -295.546389 0.739E-03 0.700621 0.486E-02 0.016195 0.120E-03 21744.7648
43 -295.546361 0.722E-03 0.700606 0.475E-02 0.016185 0.118E-03 22197.5869
44 -295.546315 0.707E-03 0.700405 0.464E-02 0.016175 0.115E-03 22282.1089
45 -295.546440 0.704E-03 0.701191 0.462E-02 0.016195 0.115E-03 22451.5404
46 -295.546286 0.706E-03 0.700108 0.464E-02 0.016173 0.114E-03 22523.7140
47 -295.546094 0.717E-03 0.698945 0.469E-02 0.016141 0.117E-03 23002.6346
48 -295.546148 0.704E-03 0.699036 0.460E-02 0.016154 0.115E-03 23156.6564
49 -295.546217 0.693E-03 0.699391 0.452E-02 0.016168 0.113E-03 23321.7574
50 -295.546260 0.680E-03 0.699484 0.443E-02 0.016180 0.112E-03 23593.2496
51 -295.546220 0.669E-03 0.699379 0.437E-02 0.016169 0.110E-03 23851.0291
52 -295.546541 0.731E-03 0.701363 0.473E-02 0.016222 0.120E-03 24030.5090
53 -295.546483 0.720E-03 0.700874 0.467E-02 0.016215 0.118E-03 24130.3147
54 -295.546571 0.711E-03 0.701359 0.460E-02 0.016231 0.117E-03 24277.0861
55 -295.546569 0.698E-03 0.701230 0.452E-02 0.016233 0.115E-03 24406.9854
56 -295.546605 0.687E-03 0.701615 0.446E-02 0.016235 0.113E-03 24497.6737
57 -295.546670 0.675E-03 0.702067 0.438E-02 0.016244 0.111E-03 24541.4351
58 -295.546636 0.664E-03 0.701737 0.432E-02 0.016242 0.109E-03 24682.3683
59 -295.546731 0.660E-03 0.702168 0.426E-02 0.016261 0.109E-03 24743.8203
60 -295.546750 0.649E-03 0.702302 0.419E-02 0.016265 0.107E-03 24853.1584
61 -295.546741 0.638E-03 0.702379 0.413E-02 0.016260 0.105E-03 24960.8762
62 -295.546724 0.627E-03 0.702222 0.405E-02 0.016258 0.104E-03 25073.8811
63 -295.546681 0.618E-03 0.701978 0.399E-02 0.016250 0.102E-03 25263.1270
64 -295.546661 0.609E-03 0.701874 0.393E-02 0.016246 0.101E-03 25313.4936
65 -295.546780 0.611E-03 0.702611 0.394E-02 0.016265 0.101E-03 25403.6162
66 -295.546792 0.602E-03 0.702654 0.388E-02 0.016267 0.996E-04 25439.2370
67 -295.546741 0.595E-03 0.702397 0.383E-02 0.016258 0.985E-04 25558.0165
68 -295.546829 0.593E-03 0.703016 0.382E-02 0.016271 0.979E-04 25666.5648
69 -295.546867 0.584E-03 0.703190 0.378E-02 0.016279 0.963E-04 25813.0930
70 -295.546856 0.576E-03 0.702918 0.373E-02 0.016281 0.950E-04 25873.0245
71 -295.546792 0.572E-03 0.702387 0.372E-02 0.016273 0.939E-04 26035.2520
72 -295.546793 0.564E-03 0.702422 0.367E-02 0.016273 0.926E-04 26093.8560
73 -295.546892 0.565E-03 0.703057 0.367E-02 0.016288 0.926E-04 26179.8925
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489 -295.547926 0.232E-03 0.711223 0.149E-02 0.016426 0.383E-04 45306.2501
490 -295.547930 0.232E-03 0.711270 0.148E-02 0.016426 0.382E-04 45349.7443
491 -295.547933 0.231E-03 0.711271 0.148E-02 0.016427 0.381E-04 45376.3185
492 -295.547921 0.231E-03 0.711197 0.148E-02 0.016425 0.381E-04 45409.9330
493 -295.547929 0.231E-03 0.711238 0.148E-02 0.016427 0.381E-04 45452.1443
494 -295.547933 0.230E-03 0.711255 0.147E-02 0.016428 0.380E-04 45478.3652
495 -295.547925 0.230E-03 0.711192 0.147E-02 0.016427 0.379E-04 45503.9102
496 -295.547942 0.230E-03 0.711294 0.147E-02 0.016429 0.380E-04 45531.4403
497 -295.547933 0.230E-03 0.711234 0.147E-02 0.016428 0.379E-04 45586.4978
498 -295.547939 0.229E-03 0.711258 0.147E-02 0.016429 0.379E-04 45606.3589
501 -295.547948 0.228E-03 0.711314 0.146E-02 0.016431 0.377E-04 45612.6942
502 -295.547955 0.228E-03 0.711372 0.146E-02 0.016432 0.376E-04 45635.5172
503 -295.547964 0.227E-03 0.711440 0.146E-02 0.016433 0.375E-04 45646.1386
504 -295.547955 0.227E-03 0.711471 0.146E-02 0.016429 0.374E-04 45664.6908
505 -295.547950 0.227E-03 0.711436 0.145E-02 0.016429 0.373E-04 45683.0152
506 -295.547929 0.227E-03 0.711285 0.146E-02 0.016426 0.374E-04 45689.3799
507 -295.547930 0.227E-03 0.711273 0.146E-02 0.016426 0.373E-04 45721.4577
508 -295.547926 0.226E-03 0.711261 0.145E-02 0.016425 0.372E-04 45732.9193
510 -295.547922 0.226E-03 0.711213 0.145E-02 0.016425 0.373E-04 45738.9756
511 -295.547924 0.226E-03 0.711211 0.145E-02 0.016426 0.372E-04 45783.5417
512 -295.547925 0.225E-03 0.711229 0.145E-02 0.016426 0.371E-04 45789.1846
513 -295.547925 0.225E-03 0.711245 0.144E-02 0.016425 0.371E-04 45809.3792
514 -295.547939 0.225E-03 0.711330 0.144E-02 0.016428 0.371E-04 45814.4906
515 -295.547956 0.225E-03 0.711424 0.144E-02 0.016431 0.371E-04 45835.1020
516 -295.547949 0.225E-03 0.711386 0.144E-02 0.016430 0.371E-04 45859.0926
518 -295.547946 0.225E-03 0.711370 0.144E-02 0.016429 0.371E-04 45884.0144
519 -295.547957 0.225E-03 0.711448 0.144E-02 0.016431 0.370E-04 45909.5756
520 -295.547962 0.224E-03 0.711495 0.144E-02 0.016431 0.370E-04 45938.8144
521 -295.547959 0.224E-03 0.711465 0.144E-02 0.016431 0.369E-04 45961.0765
522 -295.547935 0.225E-03 0.711303 0.144E-02 0.016427 0.370E-04 45965.6475
523 -295.547940 0.224E-03 0.711344 0.144E-02 0.016428 0.370E-04 45973.1431
524 -295.547953 0.224E-03 0.711417 0.144E-02 0.016430 0.370E-04 45987.1330
525 -295.547948 0.224E-03 0.711378 0.144E-02 0.016429 0.369E-04 46015.0084
526 -295.547947 0.224E-03 0.711372 0.144E-02 0.016429 0.368E-04 46020.5804
527 -295.547945 0.223E-03 0.711345 0.143E-02 0.016429 0.368E-04 46037.2647
528 -295.547934 0.223E-03 0.711271 0.143E-02 0.016427 0.367E-04 46061.7842
529 -295.547930 0.223E-03 0.711239 0.143E-02 0.016427 0.367E-04 46063.2823
530 -295.547933 0.222E-03 0.711255 0.143E-02 0.016427 0.366E-04 46097.3525
531 -295.547940 0.222E-03 0.711305 0.143E-02 0.016429 0.365E-04 46148.6430
532 -295.547942 0.222E-03 0.711308 0.142E-02 0.016429 0.365E-04 46164.9886
533 -295.547940 0.221E-03 0.711282 0.142E-02 0.016429 0.364E-04 46178.5357
534 -295.547947 0.221E-03 0.711330 0.142E-02 0.016430 0.363E-04 46232.6732
535 -295.547937 0.221E-03 0.711266 0.142E-02 0.016428 0.363E-04 46252.0706
536 -295.547925 0.221E-03 0.711206 0.142E-02 0.016426 0.363E-04 46270.8490
537 -295.547914 0.220E-03 0.711137 0.142E-02 0.016424 0.363E-04 46282.7004
538 -295.547923 0.220E-03 0.711203 0.141E-02 0.016426 0.363E-04 46291.2424
539 -295.547912 0.220E-03 0.711136 0.141E-02 0.016424 0.362E-04 46342.0221
540 -295.547914 0.220E-03 0.711150 0.141E-02 0.016424 0.362E-04 46343.1374
541 -295.547914 0.219E-03 0.711148 0.141E-02 0.016424 0.361E-04 46367.7756
542 -295.547906 0.218E-03 0.711068 0.140E-02 0.016423 0.360E-04 46393.1357
544 -295.547905 0.218E-03 0.711068 0.139E-02 0.016423 0.358E-04 46444.2637
545 -295.547906 0.217E-03 0.711075 0.139E-02 0.016423 0.358E-04 46493.6759
546 -295.547901 0.217E-03 0.711046 0.139E-02 0.016422 0.357E-04 46495.2813
547 -295.547902 0.216E-03 0.711060 0.139E-02 0.016422 0.357E-04 46519.8646
548 -295.547892 0.216E-03 0.711005 0.139E-02 0.016420 0.356E-04 46569.4054
549 -295.547915 0.217E-03 0.711152 0.139E-02 0.016424 0.358E-04 46575.7909
550 -295.547897 0.217E-03 0.711049 0.139E-02 0.016421 0.358E-04 46581.9437
551 -295.547905 0.217E-03 0.711103 0.139E-02 0.016422 0.358E-04 46596.0058
552 -295.547912 0.217E-03 0.711126 0.139E-02 0.016424 0.357E-04 46631.3159
553 -295.547906 0.217E-03 0.711072 0.139E-02 0.016423 0.357E-04 46658.0939
554 -295.547915 0.216E-03 0.711140 0.139E-02 0.016424 0.356E-04 46672.8437
555 -295.547916 0.216E-03 0.711129 0.138E-02 0.016425 0.356E-04 46685.3481
556 -295.547913 0.216E-03 0.711108 0.138E-02 0.016424 0.355E-04 46723.5913
557 -295.547924 0.215E-03 0.711179 0.138E-02 0.016426 0.355E-04 46760.3013
558 -295.547909 0.216E-03 0.711093 0.138E-02 0.016424 0.355E-04 46804.0337
559 -295.547898 0.216E-03 0.711029 0.138E-02 0.016422 0.355E-04 46852.4766
560 -295.547893 0.215E-03 0.710982 0.138E-02 0.016421 0.355E-04 46874.6112
562 -295.547883 0.215E-03 0.710902 0.138E-02 0.016420 0.354E-04 46901.5439
563 -295.547888 0.214E-03 0.710939 0.137E-02 0.016421 0.353E-04 46950.8515
564 -295.547880 0.214E-03 0.710895 0.137E-02 0.016419 0.353E-04 46982.4970
565 -295.547873 0.214E-03 0.710853 0.137E-02 0.016418 0.352E-04 47028.3103
566 -295.547886 0.214E-03 0.710949 0.137E-02 0.016420 0.352E-04 47051.0063
567 -295.547883 0.214E-03 0.710913 0.137E-02 0.016420 0.352E-04 47086.1374
568 -295.547881 0.213E-03 0.710918 0.137E-02 0.016419 0.351E-04 47138.3899
569 -295.547896 0.213E-03 0.711014 0.137E-02 0.016422 0.351E-04 47158.5414
570 -295.547897 0.213E-03 0.711003 0.137E-02 0.016422 0.351E-04 47189.9824
571 -295.547896 0.213E-03 0.710996 0.136E-02 0.016422 0.350E-04 47209.6697
572 -295.547894 0.212E-03 0.711002 0.136E-02 0.016421 0.350E-04 47214.8514
573 -295.547901 0.212E-03 0.711060 0.136E-02 0.016422 0.349E-04 47261.6631
575 -295.547891 0.211E-03 0.710994 0.136E-02 0.016420 0.348E-04 47270.0838
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.642048707894349E-002
-------
.. >>>>> [ RES MEM : 8.668365 GB ] [ VIRT MEM : 20.560604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69581.994446 s ] [ CPU TIME: 8857907.261359 s ] <<<<< ..
* Number of generators 5242877
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.459923 GB ] [ VIRT MEM : 20.357456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69582.134226 s ] [ CPU TIME: 8857907.400977 s ] <<<<< ..
* Number of selectors 5242877
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8879721494963497
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.44194505
# PT2 -0.10594642 0.00021139
# rPT2 -0.10423484 0.00020797
#
# E+PT2 -295.54789148 0.00021139
# E+rPT2 -295.54617989 0.00020797
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 7.642695502887808E-003
E = -295.441945054669
Variance = 0.710993927901430 +/- 1.356055192171811E-003
PT norm = 0.128142448388282 +/- 1.358138186245359E-004
PT2 = -0.105946423475748 +/- 2.113867301676200E-004
rPT2 = -0.104234836686757 +/- 2.079717330128963E-004
E+PT2 = -295.547891478145 +/- 2.113867301676200E-004
E+rPT2 = -295.546179891356 +/- 2.079717330128963E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.78191771995
Vee = 312.338623972495
Vecp = 0.000000000000000E+000
T = 295.143674309765
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1150 -295.57155761
-0.1252 -295.57363595
-0.1356 -295.57369014
-0.1473 -295.57180272
-0.1592 -295.57332892
-0.1786 -295.57288349
-0.2127 -295.57122080
=========== ===================
* Number of unique alpha determinants 495435
* Number of unique beta determinants 495340
* Saved determinants 10485760
.. >>>>> [ RES MEM : 6.986408 GB ] [ VIRT MEM : 20.093788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69901.855322 s ] [ CPU TIME: 8890200.089048 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.28814919292927
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4419450547 0.007643 0.245E-02
1 -295.4553827810 0.007553 0.185E-03
2 -295.4556303245 0.007519 0.134E-04
3 -295.4556717762 0.007578 0.285E-05
4 -295.4556799438 0.007570 0.660E-06
5 -295.4556818756 0.007540 0.165E-06
6 -295.4556823870 0.007516 0.431E-07
7 -295.4556825171 0.007504 0.103E-07
8 -295.4556825456 0.007499 0.191E-08
9 -295.4556825516 0.007497 0.408E-09
10 -295.4556825528 0.007496 0.849E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.922947 GB ] [ VIRT MEM : 34.183643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72387.638190 s ] [ CPU TIME: 9193328.350118 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.907265 GB ] [ VIRT MEM : 20.003937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72388.622537 s ] [ CPU TIME: 9193338.012010 s ] <<<<< ..
* Energy of state 1 -295.4556825528316
* S^2 of state 1 0.7495541382194280E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.892544 GB ] [ VIRT MEM : 20.003937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72453.554233 s ] [ CPU TIME: 9193922.262847 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.881195 GB ] [ VIRT MEM : 19.380405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72456.948077 s ] [ CPU TIME: 9194157.636477 s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4556825528316
.. >>>>> [ RES MEM : 8.460957 GB ] [ VIRT MEM : 21.089397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72463.084444 s ] [ CPU TIME: 9194849.248140 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.460957 GB ] [ VIRT MEM : 21.089397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72463.242628 s ] [ CPU TIME: 9194849.406164 s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 870
* Number of tasks 11405509
* Number of fragmented tasks 17290
* Number of threads for PT2 128
* Memory (Gb) 46.03387547943741
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.553623 0.185E-02 0.681351 0.144E-01 0.014602 0.236E-03 10264.9434
4 -295.552062 0.211E-02 0.668220 0.173E-01 0.014419 0.257E-03 12493.4364
5 -295.551568 0.169E-02 0.665943 0.133E-01 0.014338 0.213E-03 14265.7354
6 -295.551440 0.136E-02 0.666308 0.107E-01 0.014293 0.178E-03 16357.5573
7 -295.552951 0.195E-02 0.675530 0.132E-01 0.014539 0.297E-03 17951.8917
8 -295.553145 0.169E-02 0.674645 0.114E-01 0.014624 0.271E-03 19959.1095
9 -295.553683 0.158E-02 0.677379 0.104E-01 0.014731 0.262E-03 21901.2513
10 -295.553698 0.141E-02 0.677514 0.927E-02 0.014730 0.234E-03 22233.3766
11 -295.554167 0.136E-02 0.681507 0.931E-02 0.014789 0.219E-03 22695.4558
12 -295.553776 0.130E-02 0.678427 0.904E-02 0.014738 0.206E-03 24079.4856
13 -295.552738 0.160E-02 0.671275 0.111E-01 0.014582 0.248E-03 24581.4947
14 -295.552498 0.150E-02 0.669416 0.104E-01 0.014545 0.232E-03 25957.2240
15 -295.552246 0.142E-02 0.667813 0.983E-02 0.014501 0.219E-03 26938.3505
16 -295.552353 0.133E-02 0.668588 0.922E-02 0.014521 0.206E-03 27141.3965
17 -295.552620 0.128E-02 0.669618 0.871E-02 0.014585 0.204E-03 27448.8844
18 -295.552817 0.122E-02 0.670562 0.827E-02 0.014623 0.196E-03 28576.4090
19 -295.552563 0.118E-02 0.669039 0.797E-02 0.014578 0.191E-03 29951.9061
20 -295.552487 0.112E-02 0.669487 0.757E-02 0.014545 0.184E-03 31399.3984
21 -295.552380 0.107E-02 0.668178 0.730E-02 0.014540 0.175E-03 31586.0896
22 -295.552138 0.105E-02 0.666517 0.716E-02 0.014500 0.172E-03 32068.5664
23 -295.552543 0.108E-02 0.669449 0.745E-02 0.014557 0.173E-03 32363.2668
24 -295.552479 0.104E-02 0.668647 0.718E-02 0.014557 0.166E-03 32947.2733
25 -295.552848 0.106E-02 0.670766 0.721E-02 0.014621 0.172E-03 33243.0837
26 -295.552682 0.104E-02 0.669585 0.702E-02 0.014597 0.167E-03 33501.4509
27 -295.552406 0.103E-02 0.667785 0.701E-02 0.014554 0.166E-03 34848.3620
28 -295.552248 0.101E-02 0.666888 0.681E-02 0.014526 0.162E-03 35963.4556
29 -295.552119 0.982E-03 0.665474 0.672E-02 0.014520 0.156E-03 37019.9120
30 -295.552050 0.950E-03 0.664979 0.651E-02 0.014508 0.151E-03 38178.9220
31 -295.552033 0.919E-03 0.664498 0.631E-02 0.014513 0.146E-03 38473.7383
32 -295.551765 0.929E-03 0.663191 0.625E-02 0.014463 0.150E-03 39672.6138
33 -295.551615 0.913E-03 0.662227 0.614E-02 0.014438 0.148E-03 40139.6110
34 -295.551415 0.908E-03 0.660932 0.609E-02 0.014407 0.147E-03 41233.6088
35 -295.551398 0.882E-03 0.660731 0.591E-02 0.014406 0.143E-03 41699.5581
36 -295.551679 0.903E-03 0.662077 0.590E-02 0.014460 0.149E-03 42089.4445
37 -295.551905 0.906E-03 0.663556 0.593E-02 0.014497 0.149E-03 42341.7563
38 -295.551688 0.909E-03 0.662290 0.591E-02 0.014459 0.150E-03 42568.7293
39 -295.551851 0.900E-03 0.662588 0.577E-02 0.014502 0.153E-03 42994.7986
40 -295.551763 0.882E-03 0.662206 0.563E-02 0.014483 0.150E-03 43480.3473
41 -295.551481 0.905E-03 0.660220 0.584E-02 0.014441 0.152E-03 44347.6149
42 -295.551450 0.884E-03 0.660197 0.571E-02 0.014432 0.149E-03 45159.8162
43 -295.551191 0.902E-03 0.658321 0.589E-02 0.014395 0.150E-03 46142.6998
44 -295.551368 0.899E-03 0.659346 0.584E-02 0.014426 0.149E-03 46360.0545
45 -295.551318 0.880E-03 0.659056 0.571E-02 0.014418 0.146E-03 46651.0565
46 -295.551403 0.865E-03 0.659630 0.562E-02 0.014431 0.144E-03 46823.5053
47 -295.551407 0.846E-03 0.659734 0.550E-02 0.014429 0.141E-03 47736.0057
48 -295.551557 0.841E-03 0.660820 0.549E-02 0.014449 0.139E-03 47995.5363
49 -295.551487 0.827E-03 0.660296 0.540E-02 0.014439 0.137E-03 48260.2504
50 -295.551541 0.812E-03 0.660905 0.533E-02 0.014442 0.134E-03 48749.2774
51 -295.551541 0.797E-03 0.661076 0.524E-02 0.014438 0.131E-03 49163.2206
52 -295.551562 0.782E-03 0.661323 0.514E-02 0.014440 0.129E-03 49673.5109
53 -295.551629 0.770E-03 0.661746 0.506E-02 0.014450 0.127E-03 49880.1947
54 -295.551416 0.782E-03 0.660432 0.512E-02 0.014415 0.129E-03 50265.9262
55 -295.551261 0.783E-03 0.659279 0.515E-02 0.014394 0.128E-03 50660.9666
56 -295.551216 0.770E-03 0.659196 0.506E-02 0.014382 0.127E-03 50844.3577
57 -295.551345 0.767E-03 0.660024 0.504E-02 0.014403 0.126E-03 50950.3482
58 -295.551193 0.769E-03 0.659045 0.505E-02 0.014379 0.126E-03 51365.7348
59 -295.551202 0.756E-03 0.658981 0.496E-02 0.014383 0.124E-03 51466.7814
60 -295.551153 0.745E-03 0.658584 0.490E-02 0.014376 0.122E-03 51698.4216
61 -295.551327 0.753E-03 0.659689 0.494E-02 0.014404 0.123E-03 52043.1727
62 -295.551307 0.741E-03 0.659668 0.485E-02 0.014399 0.122E-03 52307.1426
63 -295.551213 0.735E-03 0.659290 0.479E-02 0.014379 0.121E-03 52781.3392
64 -295.551201 0.724E-03 0.659063 0.472E-02 0.014381 0.119E-03 52894.6408
65 -295.551141 0.715E-03 0.658753 0.466E-02 0.014370 0.118E-03 53106.1358
66 -295.551155 0.704E-03 0.658976 0.459E-02 0.014368 0.116E-03 53187.6610
67 -295.551053 0.701E-03 0.658237 0.458E-02 0.014354 0.116E-03 53387.8276
68 -295.551148 0.698E-03 0.658895 0.458E-02 0.014369 0.115E-03 53665.7495
69 -295.551017 0.701E-03 0.658006 0.460E-02 0.014349 0.115E-03 53991.4890
70 -295.551001 0.691E-03 0.657870 0.453E-02 0.014347 0.113E-03 54114.2126
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482 -295.550216 0.250E-03 0.652674 0.163E-02 0.014221 0.406E-04 97385.9030
483 -295.550231 0.250E-03 0.652769 0.163E-02 0.014224 0.406E-04 97494.0228
484 -295.550227 0.250E-03 0.652754 0.163E-02 0.014223 0.406E-04 97550.2747
485 -295.550228 0.249E-03 0.652765 0.163E-02 0.014223 0.405E-04 97664.4733
487 -295.550240 0.249E-03 0.652869 0.162E-02 0.014225 0.403E-04 97774.9743
488 -295.550233 0.248E-03 0.652828 0.162E-02 0.014223 0.403E-04 97802.3103
489 -295.550219 0.248E-03 0.652725 0.162E-02 0.014221 0.402E-04 97940.2119
490 -295.550209 0.248E-03 0.652665 0.162E-02 0.014220 0.402E-04 98008.4913
491 -295.550182 0.247E-03 0.652503 0.161E-02 0.014216 0.402E-04 98079.3143
492 -295.550190 0.247E-03 0.652542 0.161E-02 0.014217 0.401E-04 98178.3617
493 -295.550207 0.247E-03 0.652636 0.161E-02 0.014220 0.401E-04 98246.8822
494 -295.550200 0.246E-03 0.652583 0.160E-02 0.014219 0.401E-04 98283.8534
495 -295.550208 0.246E-03 0.652646 0.160E-02 0.014220 0.400E-04 98369.6253
496 -295.550199 0.246E-03 0.652595 0.160E-02 0.014218 0.400E-04 98444.1921
497 -295.550200 0.245E-03 0.652608 0.160E-02 0.014218 0.399E-04 98553.8879
498 -295.550181 0.245E-03 0.652484 0.160E-02 0.014216 0.399E-04 98579.7603
499 -295.550192 0.245E-03 0.652539 0.160E-02 0.014218 0.399E-04 98582.8199
500 -295.550185 0.245E-03 0.652496 0.159E-02 0.014217 0.398E-04 98589.0976
501 -295.550165 0.245E-03 0.652387 0.159E-02 0.014213 0.399E-04 98605.5071
502 -295.550161 0.245E-03 0.652355 0.159E-02 0.014213 0.398E-04 98673.0351
503 -295.550174 0.245E-03 0.652451 0.159E-02 0.014215 0.398E-04 98680.2250
504 -295.550182 0.244E-03 0.652477 0.159E-02 0.014216 0.398E-04 98720.3040
505 -295.550178 0.244E-03 0.652463 0.158E-02 0.014215 0.397E-04 98737.1135
506 -295.550176 0.243E-03 0.652457 0.158E-02 0.014215 0.396E-04 98765.6006
507 -295.550172 0.243E-03 0.652408 0.158E-02 0.014215 0.395E-04 98858.3746
508 -295.550171 0.242E-03 0.652404 0.158E-02 0.014215 0.395E-04 98866.2591
509 -295.550164 0.242E-03 0.652362 0.157E-02 0.014213 0.394E-04 98882.0061
510 -295.550154 0.242E-03 0.652319 0.157E-02 0.014211 0.394E-04 98905.3198
511 -295.550154 0.241E-03 0.652323 0.157E-02 0.014211 0.393E-04 98996.1379
512 -295.550183 0.243E-03 0.652509 0.158E-02 0.014216 0.395E-04 99004.7454
513 -295.550174 0.242E-03 0.652431 0.157E-02 0.014215 0.394E-04 99052.4893
514 -295.550199 0.243E-03 0.652582 0.158E-02 0.014219 0.396E-04 99065.6397
515 -295.550191 0.243E-03 0.652518 0.158E-02 0.014218 0.395E-04 99090.0400
516 -295.550223 0.244E-03 0.652705 0.158E-02 0.014224 0.398E-04 99139.5833
518 -295.550215 0.244E-03 0.652663 0.158E-02 0.014222 0.397E-04 99204.1291
519 -295.550215 0.243E-03 0.652678 0.158E-02 0.014222 0.396E-04 99278.4385
520 -295.550232 0.243E-03 0.652796 0.158E-02 0.014224 0.396E-04 99370.4411
521 -295.550237 0.243E-03 0.652836 0.158E-02 0.014225 0.396E-04 99418.7640
522 -295.550248 0.243E-03 0.652901 0.157E-02 0.014227 0.395E-04 99439.4655
523 -295.550234 0.243E-03 0.652802 0.157E-02 0.014225 0.395E-04 99462.8001
524 -295.550222 0.243E-03 0.652664 0.157E-02 0.014224 0.395E-04 99468.9421
525 -295.550205 0.243E-03 0.652539 0.157E-02 0.014222 0.395E-04 99563.6746
527 -295.550199 0.242E-03 0.652488 0.157E-02 0.014221 0.394E-04 99568.1496
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