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Ec/output/pyrrole.nofci.out

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Master : irene4293
Slaves : irene4299,irene4297,irene4298,irene4294,irene4300,irene4316,irene4295,irene4296,irene4301
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 pyrrole
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 09:54:36
===============
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 : pyrrole
Task server running : tcp://10.131.1.152:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000480 s ] [ CPU TIME: 0.022207 s ] <<<<< ..
* mo_num 95
MO map initialized: 10399080
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048881 s ] [ CPU TIME: 0.369190 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081508 s ] [ CPU TIME: 4.516038 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083156 s ] [ CPU TIME: 4.725814 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084235 s ] [ CPU TIME: 4.862997 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088613 s ] [ CPU TIME: 5.413482 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089420 s ] [ CPU TIME: 5.515853 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090136 s ] [ CPU TIME: 5.607985 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016853 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095742 s ] [ CPU TIME: 6.259138 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099928 s ] [ CPU TIME: 6.774050 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103900 s ] [ CPU TIME: 7.226010 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104939 s ] [ CPU TIME: 7.358670 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017101 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107988 s ] [ CPU TIME: 7.740540 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.174516 s ] [ CPU TIME: 12.177024 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177178 s ] [ CPU TIME: 12.474548 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180856 s ] [ CPU TIME: 12.942176 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183996 s ] [ CPU TIME: 13.341335 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186885 s ] [ CPU TIME: 13.708649 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0019 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 79.9365100860596 MB
Number of AO integrals : 6728921
cpu time : 233.091919000000 s
wall time : 2.22877597808838 s ( x 104.582928608160 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.123737 GB ] [ VIRT MEM : 8.905060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.344408 s ] [ CPU TIME: 237.995548 s ] <<<<< ..
Read mo_coef
Buffers : 29.57607 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.750912 GB ] [ VIRT MEM : 11.112022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.575474 s ] [ CPU TIME: 251.577540 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.759472 GB ] [ VIRT MEM : 11.112022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.576373 s ] [ CPU TIME: 251.696588 s ] <<<<< ..
11.00000 % in 2.24755191802979 s 58.7850608825684 MB
Molecular integrals provided:
Size of MO map 102.786354064941 MB
Number of MO integrals: 5481492
cpu time : 299.528429000000 s
wall time : 3.18988895416260 s ( x 93.8993279402830 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.540695 GB ] [ VIRT MEM : 9.442055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.612899 s ] [ CPU TIME: 551.444032 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.540695 GB ] [ VIRT MEM : 9.442055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.724845 s ] [ CPU TIME: 561.330246 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.540695 GB ] [ VIRT MEM : 9.442055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.799321 s ] [ CPU TIME: 561.331099 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.540695 GB ] [ VIRT MEM : 9.442055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.804889 s ] [ CPU TIME: 561.331377 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.543610 GB ] [ VIRT MEM : 9.445042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.808055 s ] [ CPU TIME: 561.333899 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.544353 GB ] [ VIRT MEM : 9.445042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.811870 s ] [ CPU TIME: 561.334637 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.544353 GB ] [ VIRT MEM : 9.445042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.812411 s ] [ CPU TIME: 561.334871 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 11.567211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.066185 s ] [ CPU TIME: 593.797784 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 11.567211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.066960 s ] [ CPU TIME: 593.899097 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 11.567211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.148141 s ] [ CPU TIME: 602.851478 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.295704 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.170621 s ] [ CPU TIME: 605.712039 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.295704 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.197189 s ] [ CPU TIME: 609.113013 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.295704 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.197975 s ] [ CPU TIME: 609.213335 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.298134 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.227280 s ] [ CPU TIME: 612.963559 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.298134 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.228139 s ] [ CPU TIME: 613.073868 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.298134 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.228380 s ] [ CPU TIME: 613.105407 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758666519
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.298134 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.229234 s ] [ CPU TIME: 613.213833 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.303249 GB ] [ VIRT MEM : 11.635139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.409699 s ] [ CPU TIME: 636.136354 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.635273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.826356 s ] [ CPU TIME: 666.776730 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.827173 s ] [ CPU TIME: 666.881457 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.827849 s ] [ CPU TIME: 666.966506 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.831153 s ] [ CPU TIME: 667.387885 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.831855 s ] [ CPU TIME: 667.476011 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.832479 s ] [ CPU TIME: 667.557403 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.833132 s ] [ CPU TIME: 667.639951 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.834086 s ] [ CPU TIME: 667.762123 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.834797 s ] [ CPU TIME: 667.851859 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.835411 s ] [ CPU TIME: 667.930911 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.344921 GB ] [ VIRT MEM : 11.677361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.851138 s ] [ CPU TIME: 669.806871 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.345013 GB ] [ VIRT MEM : 11.677361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.851565 s ] [ CPU TIME: 669.862005 s ] <<<<< ..
* Energy of state 1 -208.8264556180502
* S^2 of state 1 0.000000000000000
* Saved determinants 1
Starting slaves
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.345081 GB ] [ VIRT MEM : 11.677551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.765838 s ] [ CPU TIME: 789.088694 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.345081 GB ] [ VIRT MEM : 11.677551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.766652 s ] [ CPU TIME: 789.089038 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.345081 GB ] [ VIRT MEM : 11.677555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.768053 s ] [ CPU TIME: 789.218131 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.345081 GB ] [ VIRT MEM : 11.677555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.769095 s ] [ CPU TIME: 789.353584 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.346031 GB ] [ VIRT MEM : 11.687450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.769793 s ] [ CPU TIME: 789.441135 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.346256 GB ] [ VIRT MEM : 11.691452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.770943 s ] [ CPU TIME: 789.588515 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8264556180502
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 90
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.349640 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.973959 s ] [ CPU TIME: 813.260055 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.349808 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.100348 s ] [ CPU TIME: 815.032999 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.349808 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.101191 s ] [ CPU TIME: 815.033254 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.349808 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.102009 s ] [ CPU TIME: 815.033490 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.349808 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.102745 s ] [ CPU TIME: 815.033724 s ] <<<<< ..
Overlap of perturbed states:
0.472330369367874
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3375483750182594E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.82645562
# PT2 -0.94493177 0.00000000
# rPT2 -0.64179331 0.00000000
#
# E+PT2 -209.77138739 0.00000000
# E+rPT2 -209.46824892 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.826455618050
Variance = 2.29793861061286 +/- 0.000000000000000E+000
PT norm = 0.687262955038226 +/- 0.000000000000000E+000
PT2 = -0.944931774315334 +/- 0.000000000000000E+000
rPT2 = -0.641793305344254 +/- 0.000000000000000E+000
E+PT2 = -209.771387392366 +/- 0.000000000000000E+000
E+rPT2 = -209.468248923394 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.350346 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.349967 s ] [ CPU TIME: 815.282338 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 = 161.275575866652
Ven = -810.103358426979
Vee = 231.211675332046
Vecp = 0.000000000000000E+000
T = 208.789651610231
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.357430 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.595519 s ] [ CPU TIME: 886.473646 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.357433 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.698248 s ] [ CPU TIME: 899.515556 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.357433 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.999474 s ] [ CPU TIME: 933.498075 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.358135 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.278325 s ] [ CPU TIME: 1015.208390 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.359810 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.283333 s ] [ CPU TIME: 1015.800104 s ] <<<<< ..
* Energy of state 1 -208.8510503972037
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.360771 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.563236 s ] [ CPU TIME: 1156.429242 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 5
.. >>>>> [ RES MEM : 1.360771 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.564416 s ] [ CPU TIME: 1156.527536 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8510503972037
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.407862105986087
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3439028917497868E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.85105040
# PT2 -0.88688155 0.00000000
# rPT2 -0.62994916 0.00000000
#
# E+PT2 -209.73793195 0.00000000
# E+rPT2 -209.48099956 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.851050397204
Variance = 2.25425956687296 +/- 0.000000000000000E+000
PT norm = 0.638640827058595 +/- 0.000000000000000E+000
PT2 = -0.886881553904957 +/- 0.000000000000000E+000
rPT2 = -0.629949162019510 +/- 0.000000000000000E+000
E+PT2 = -209.737931951109 +/- 0.000000000000000E+000
E+rPT2 = -209.480999559223 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.175138525177
Vee = 231.209466533722
Vecp = 0.000000000000000E+000
T = 208.839045727600
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6418 -210.15916193
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.373657 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.702303 s ] [ CPU TIME: 1267.067638 s ] <<<<< ..
* Energy of state 1 -208.8667103665441
* S^2 of state 1 0.1450693541076799E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.373665 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.296787 s ] [ CPU TIME: 1359.034263 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 7
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 1.373665 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.297725 s ] [ CPU TIME: 1359.153134 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8667103665441
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.368904947250873
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5788937167225879E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.86671037
# PT2 -0.84869573 0.00000000
# rPT2 -0.61998149 0.00000000
#
# E+PT2 -209.71540610 0.00000000
# E+rPT2 -209.48669186 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.450693541076799E-002
E = -208.866710366544
Variance = 2.21958355857692 +/- 0.000000000000000E+000
PT norm = 0.607375458222402 +/- 0.000000000000000E+000
PT2 = -0.848695729662459 +/- 0.000000000000000E+000
rPT2 = -0.619981490582576 +/- 0.000000000000000E+000
E+PT2 = -209.715406096207 +/- 0.000000000000000E+000
E+rPT2 = -209.486691857127 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.210454830540
Vee = 231.199435653919
Vecp = 0.000000000000000E+000
T = 208.868732943425
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6299 -209.84074840
-0.6418 -210.01635291
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.374981 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.784997 s ] [ CPU TIME: 1411.538047 s ] <<<<< ..
* Energy of state 1 -208.8811848661887
* S^2 of state 1 0.1192233432740741E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.375053 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.192443 s ] [ CPU TIME: 1463.284890 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 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.375053 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.192874 s ] [ CPU TIME: 1463.340313 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8811848661887
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.341631769874476
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7950577998379828E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.88118487
# PT2 -0.81657317 0.00000000
# rPT2 -0.60864179 0.00000000
#
# E+PT2 -209.69775803 0.00000000
# E+rPT2 -209.48982666 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.192233432740741E-002
E = -208.881184866189
Variance = 2.18628241266932 +/- 0.000000000000000E+000
PT norm = 0.584492745784305 +/- 0.000000000000000E+000
PT2 = -0.816573167334784 +/- 0.000000000000000E+000
rPT2 = -0.608641794023097 +/- 0.000000000000000E+000
E+PT2 = -209.697758033523 +/- 0.000000000000000E+000
E+rPT2 = -209.489826660212 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.237191565962
Vee = 231.187595606760
Vecp = 0.000000000000000E+000
T = 208.892835226362
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6200 -209.65808268
-0.6299 -209.74054436
-0.6418 -209.88538905
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.375912 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.028298 s ] [ CPU TIME: 1597.394986 s ] <<<<< ..
* Energy of state 1 -208.8989185711821
* S^2 of state 1 0.1734499748943670E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.375969 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.847257 s ] [ CPU TIME: 1664.428010 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 18
* Number of unique alpha determinants 19
.. >>>>> [ RES MEM : 1.375969 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.847733 s ] [ CPU TIME: 1664.489294 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8989185711821
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.317356307218027
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1058996051292088
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.89891857
# PT2 -0.78194190 0.00000000
# rPT2 -0.59356902 0.00000000
#
# E+PT2 -209.68086047 0.00000000
# E+rPT2 -209.49248760 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.734499748943670E-002
E = -208.898918571182
Variance = 2.14298226553904 +/- 0.000000000000000E+000
PT norm = 0.563343862323916 +/- 0.000000000000000E+000
PT2 = -0.781941897338765 +/- 0.000000000000000E+000
rPT2 = -0.593569023850547 +/- 0.000000000000000E+000
E+PT2 = -209.680860468521 +/- 0.000000000000000E+000
E+rPT2 = -209.492487595033 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.259377594221
Vee = 231.167543339857
Vecp = 0.000000000000000E+000
T = 208.917339816530
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6086 -209.59727580
-0.6200 -209.62155945
-0.6299 -209.67400875
-0.6418 -209.77915754
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.377407 GB ] [ VIRT MEM : 11.902382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.041731 s ] [ CPU TIME: 1823.434527 s ] <<<<< ..
* Energy of state 1 -208.9220022066905
* S^2 of state 1 0.1609952498197178E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.377411 GB ] [ VIRT MEM : 11.902382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.430921 s ] [ CPU TIME: 1853.732237 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 34
* Number of unique alpha determinants 35
.. >>>>> [ RES MEM : 1.377411 GB ] [ VIRT MEM : 11.902382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.431417 s ] [ CPU TIME: 1853.797535 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9220022066905
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.289358369316737
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1402117895030130
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.92200221
# PT2 -0.73836212 0.00000000
# rPT2 -0.57265857 0.00000000
#
# E+PT2 -209.66036433 0.00000000
# E+rPT2 -209.49466078 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.609952498197178E-002
E = -208.922002206691
Variance = 2.08140858074576 +/- 0.000000000000000E+000
PT norm = 0.537920411693716 +/- 0.000000000000000E+000
PT2 = -0.738362123704990 +/- 0.000000000000000E+000
rPT2 = -0.572658572880917 +/- 0.000000000000000E+000
E+PT2 = -209.660364330396 +/- 0.000000000000000E+000
E+rPT2 = -209.494660779571 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.255094663284
Vee = 231.124350664720
Vecp = 0.000000000000000E+000
T = 208.933165925222
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5936 -209.55417613
-0.6086 -209.57068472
-0.6200 -209.58924320
-0.6299 -209.62381722
-0.6418 -209.69559768
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.380516 GB ] [ VIRT MEM : 12.080269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.926599 s ] [ CPU TIME: 1905.154438 s ] <<<<< ..
* Energy of state 1 -208.9492416442959
* S^2 of state 1 0.1824483648533009E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.380817 GB ] [ VIRT MEM : 12.080269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.535304 s ] [ CPU TIME: 2011.479799 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 61
* Number of unique alpha determinants 62
.. >>>>> [ RES MEM : 1.380844 GB ] [ VIRT MEM : 12.080269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.536074 s ] [ CPU TIME: 2011.579471 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9492416442959
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.261313074950027
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1803827027858544
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.94924164
# PT2 -0.69132693 0.00000000
# rPT2 -0.54810098 0.00000000
#
# E+PT2 -209.64056857 0.00000000
# E+rPT2 -209.49734262 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.824483648533009E-002
E = -208.949241644296
Variance = 2.00955671842963 +/- 0.000000000000000E+000
PT norm = 0.511187905715723 +/- 0.000000000000000E+000
PT2 = -0.691326929806496 +/- 0.000000000000000E+000
rPT2 = -0.548100977890748 +/- 0.000000000000000E+000
E+PT2 = -209.640568574102 +/- 0.000000000000000E+000
E+rPT2 = -209.497342622187 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.254952037481
Vee = 231.077892241479
Vecp = 0.000000000000000E+000
T = 208.952242285055
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5727 -209.55719867
-0.5936 -209.55588834
-0.6086 -209.56367091
-0.6200 -209.57526792
-0.6299 -209.59765034
-0.6418 -209.64567678
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.387909 GB ] [ VIRT MEM : 12.293797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.870285 s ] [ CPU TIME: 2151.918609 s ] <<<<< ..
* Energy of state 1 -208.9826679593982
* S^2 of state 1 0.3202109880231636E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.388111 GB ] [ VIRT MEM : 12.293797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.461357 s ] [ CPU TIME: 2227.458694 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 109
* Number of unique alpha determinants 109
.. >>>>> [ RES MEM : 1.388161 GB ] [ VIRT MEM : 12.293797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.462250 s ] [ CPU TIME: 2227.573936 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9826679593982
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.233051230489872
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2290974440371524
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.98266796
# PT2 -0.63919192 0.00000000
# rPT2 -0.51838229 0.00000000
#
# E+PT2 -209.62185988 0.00000000
# E+rPT2 -209.50105025 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.202109880231636E-002
E = -208.982667959398
Variance = 1.92131305813472 +/- 0.000000000000000E+000
PT norm = 0.482753799042402 +/- 0.000000000000000E+000
PT2 = -0.639191915957329 +/- 0.000000000000000E+000
rPT2 = -0.518382286276449 +/- 0.000000000000000E+000
E+PT2 = -209.621859875356 +/- 0.000000000000000E+000
E+rPT2 = -209.501050245675 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.253635253297
Vee = 231.022336715356
Vecp = 0.000000000000000E+000
T = 208.973054711890
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5481 -209.56572222
-0.5727 -209.56213814
-0.5936 -209.55991073
-0.6086 -209.56335570
-0.6200 -209.57026546
-0.6299 -209.58469819
-0.6418 -209.61678903
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.409523 GB ] [ VIRT MEM : 12.827190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.212851 s ] [ CPU TIME: 2483.266862 s ] <<<<< ..
* Energy of state 1 -209.0252036276658
* S^2 of state 1 0.3943473201759513E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.409660 GB ] [ VIRT MEM : 12.827190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.244784 s ] [ CPU TIME: 2569.575770 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 187
* Number of unique alpha determinants 186
.. >>>>> [ RES MEM : 1.409660 GB ] [ VIRT MEM : 12.827190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.245629 s ] [ CPU TIME: 2569.687097 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0252036276658
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.199411381838309
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2907969104356327
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.02520363
# PT2 -0.57505325 0.00000000
# rPT2 -0.47944622 0.00000000
#
# E+PT2 -209.60025688 0.00000000
# E+rPT2 -209.50464985 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.943473201759513E-002
E = -209.025203627666
Variance = 1.80909631596547 +/- 0.000000000000000E+000
PT norm = 0.446555015466525 +/- 0.000000000000000E+000
PT2 = -0.575053254659736 +/- 0.000000000000000E+000
rPT2 = -0.479446221177563 +/- 0.000000000000000E+000
E+PT2 = -209.600256882326 +/- 0.000000000000000E+000
E+rPT2 = -209.504649848843 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.245077802413
Vee = 230.948084112782
Vecp = 0.000000000000000E+000
T = 208.996214195313
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5184 -209.54897421
-0.5481 -209.55549729
-0.5727 -209.55679067
-0.5936 -209.55683913
-0.6086 -209.55935239
-0.6200 -209.56404848
-0.6299 -209.57370687
=========== ===================
* Number of unique alpha determinants 324
* Number of unique beta determinants 324
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.412148 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.801325 s ] [ CPU TIME: 2733.795911 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.802303 s ] [ CPU TIME: 2733.923354 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.803056 s ] [ CPU TIME: 2734.019758 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.803848 s ] [ CPU TIME: 2734.120572 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.805105 s ] [ CPU TIME: 2734.280189 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.805365 s ] [ CPU TIME: 2734.315310 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) 0.3637123852968216E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.0252036277 0.039435 0.228E-01
1 -209.0753494537 0.040583 0.171E-03
2 -209.0756675770 0.040436 0.336E-05
3 -209.0756734141 0.040394 0.543E-07
4 -209.0756735265 0.040384 0.841E-09
5 -209.0756735282 0.040384 0.110E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.413086 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.840924 s ] [ CPU TIME: 2738.840895 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.413086 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.841196 s ] [ CPU TIME: 2738.877563 s ] <<<<< ..
* Energy of state 1 -209.0756735281979
* S^2 of state 1 0.4038376049327740E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.413254 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.180300 s ] [ CPU TIME: 2871.727295 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.413254 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.185756 s ] [ CPU TIME: 2872.422008 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0756735281979
.. >>>>> [ RES MEM : 1.413254 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.187890 s ] [ CPU TIME: 2872.696397 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 64
.. >>>>> [ RES MEM : 1.413254 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.192717 s ] [ CPU TIME: 2873.310629 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) 0.3322879821062088E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.582359 0.313E-03 1.679177 0.132E-02 0.166111 0.882E-04 1.1732
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.165963269443885
-------
.. >>>>> [ RES MEM : 1.432732 GB ] [ VIRT MEM : 12.859524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.622481 s ] [ CPU TIME: 3053.739037 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.432732 GB ] [ VIRT MEM : 12.859524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.627425 s ] [ CPU TIME: 3054.372149 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3626824250075488
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.07567353
# PT2 -0.50619126 0.00017090
# rPT2 -0.43413997 0.00014657
#
# E+PT2 -209.58186479 0.00017090
# E+rPT2 -209.50981350 0.00014657
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.038376049327740E-002
E = -209.075673528198
Variance = 1.67758385456282 +/- 7.250101210792140E-004
PT norm = 0.407385897453367 +/- 5.869784421566252E-005
PT2 = -0.506191260797283 +/- 1.709008574470528E-004
rPT2 = -0.434139971698006 +/- 1.465748209448873E-004
E+PT2 = -209.581864788995 +/- 1.709008574470528E-004
E+rPT2 = -209.509813499896 +/- 1.465748209448873E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.237821906542
Vee = 230.865228284330
Vecp = 0.000000000000000E+000
T = 209.021344227362
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4794 -209.55929337
-0.5184 -209.55495290
-0.5481 -209.55644704
-0.5727 -209.55693916
-0.5936 -209.55694103
-0.6086 -209.55845139
-0.6200 -209.56149144
=========== ===================
* Number of unique alpha determinants 553
* Number of unique beta determinants 553
.. >>>>> [ RES MEM : 1.434418 GB ] [ VIRT MEM : 12.859524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.457172 s ] [ CPU TIME: 3149.390071 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) 0.6632037460803986E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.0756735282 0.040384 0.245E-01
1 -209.1327797445 0.042826 0.136E-02
2 -209.1335050005 0.041466 0.458E-04
3 -209.1335578342 0.041739 0.431E-06
4 -209.1335587408 0.041732 0.782E-08
5 -209.1335587581 0.041729 0.144E-09
6 -209.1335587584 0.041729 0.251E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.436218 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.486412 s ] [ CPU TIME: 3153.125345 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.436218 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.486698 s ] [ CPU TIME: 3153.161505 s ] <<<<< ..
* Energy of state 1 -209.1335587583808
* S^2 of state 1 0.4172898646502665E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.436642 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.991557 s ] [ CPU TIME: 3291.406004 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.436642 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.995487 s ] [ CPU TIME: 3291.907394 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1335587583808
.. >>>>> [ RES MEM : 1.436798 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.999149 s ] [ CPU TIME: 3292.376613 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 82
.. >>>>> [ RES MEM : 1.436798 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.002190 s ] [ CPU TIME: 3292.764674 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) 0.5778296738862991E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.567581 0.122E-02 1.531158 0.541E-02 0.133118 0.277E-03 1.9111
30 -209.568423 0.161E-03 1.533882 0.714E-03 0.133355 0.389E-04 2.9608
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.133337915033855
-------
.. >>>>> [ RES MEM : 1.483028 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.258687 s ] [ CPU TIME: 3705.276912 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.483028 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.261775 s ] [ CPU TIME: 3705.675123 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4428579653263719
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.13355876
# PT2 -0.43479152 0.00013622
# rPT2 -0.38363803 0.00012019
#
# E+PT2 -209.56835028 0.00013622
# E+rPT2 -209.51719679 0.00012019
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.172898646502665E-002
E = -209.133558758381
Variance = 1.53355995384842 +/- 6.513273012874616E-004
PT norm = 0.365154645368034 +/- 4.280706867446239E-005
PT2 = -0.434791524177145 +/- 1.362208043385935E-004
rPT2 = -0.383638029231694 +/- 1.201943414506911E-004
E+PT2 = -209.568350282558 +/- 1.362208043385935E-004
E+rPT2 = -209.517196787613 +/- 1.201943414506911E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.240138253549
Vee = 230.778920673824
Vecp = 0.000000000000000E+000
T = 209.052082954692
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4341 -209.57328394
-0.4794 -209.56730653
-0.5184 -209.56261028
-0.5481 -209.56174858
-0.5727 -209.56113351
-0.5936 -209.56055331
-0.6086 -209.56112355
=========== ===================
* Number of unique alpha determinants 971
* Number of unique beta determinants 971
.. >>>>> [ RES MEM : 1.484200 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.837682 s ] [ CPU TIME: 3809.811343 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) 0.1241190731525421E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.1335587584 0.041729 0.244E-01
1 -209.1950840318 0.039383 0.129E-02
2 -209.1959269384 0.038154 0.137E-04
3 -209.1959512478 0.037930 0.278E-06
4 -209.1959517944 0.037901 0.624E-08
5 -209.1959518075 0.037900 0.118E-09
6 -209.1959518078 0.037901 0.233E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.488266 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.871894 s ] [ CPU TIME: 3814.189388 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.488266 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.872171 s ] [ CPU TIME: 3814.228528 s ] <<<<< ..
* Energy of state 1 -209.1959518077563
* S^2 of state 1 0.3790059633042844E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.488552 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.023517 s ] [ CPU TIME: 3913.361944 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 98
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.488598 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.026491 s ] [ CPU TIME: 3913.743198 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1959518077563
.. >>>>> [ RES MEM : 1.488647 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.029049 s ] [ CPU TIME: 3914.071404 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 98
.. >>>>> [ RES MEM : 1.488647 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.030415 s ] [ CPU TIME: 3914.245798 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) 0.1068907096982002
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.559070 0.367E-03 1.372546 0.122E-02 0.103392 0.195E-03 3.4762
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.103581149630298
-------
.. >>>>> [ RES MEM : 1.590481 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.868351 s ] [ CPU TIME: 4402.591827 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 98
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.590481 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.869824 s ] [ CPU TIME: 4402.782439 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5268096197253715
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.19595181
# PT2 -0.36412567 0.00018807
# rPT2 -0.32994916 0.00017041
#
# E+PT2 -209.56007748 0.00018807
# E+rPT2 -209.52590096 0.00017041
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.790059633042844E-002
E = -209.195951807756
Variance = 1.37784240902344 +/- 9.099743665269491E-004
PT norm = 0.321840254831955 +/- 7.208382025031024E-005
PT2 = -0.364125668099856 +/- 1.880655387990298E-004
rPT2 = -0.329949155276745 +/- 1.704138738343185E-004
E+PT2 = -209.560077475856 +/- 1.880655387990298E-004
E+rPT2 = -209.525900963033 +/- 1.704138738343185E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.239843838629
Vee = 230.688648525305
Vecp = 0.000000000000000E+000
T = 209.079667638915
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3836 -209.57939315
-0.4341 -209.57673927
-0.4794 -209.57254526
-0.5184 -209.56860555
-0.5481 -209.56702517
-0.5727 -209.56591053
-0.5936 -209.56499747
=========== ===================
* Number of unique alpha determinants 1735
* Number of unique beta determinants 1735
.. >>>>> [ RES MEM : 1.592777 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.065515 s ] [ CPU TIME: 4526.777596 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) 0.2359372377395630E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.1959518078 0.037901 0.223E-01
1 -209.2585024805 0.031113 0.663E-03
2 -209.2592275892 0.030590 0.118E-04
3 -209.2592508355 0.030447 0.314E-06
4 -209.2592514868 0.030426 0.755E-08
5 -209.2592515037 0.030426 0.164E-09
6 -209.2592515041 0.030426 0.444E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.601067 GB ] [ VIRT MEM : 13.023186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.132722 s ] [ CPU TIME: 4535.367385 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.598614 GB ] [ VIRT MEM : 13.018291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.133374 s ] [ CPU TIME: 4535.457059 s ] <<<<< ..
* Energy of state 1 -209.2592515040553
* S^2 of state 1 0.3042556127299990E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.593849 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.083172 s ] [ CPU TIME: 4704.244752 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.593956 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.089933 s ] [ CPU TIME: 4704.842072 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -209.2592515040553
.. >>>>> [ RES MEM : 1.594997 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.095724 s ] [ CPU TIME: 4705.581499 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.591263 GB ] [ VIRT MEM : 13.009487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.097339 s ] [ CPU TIME: 4705.791910 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10620
* Number of fragmented tasks 380
* Number of threads for PT2 128
* Memory (Gb) 0.2051716178655624
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.555335 0.298E-03 1.206940 0.428E-02 0.077788 0.860E-04 3.5714
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.792950224913299E-002
-------
.. >>>>> [ RES MEM : 1.834373 GB ] [ VIRT MEM : 13.244362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.170918 s ] [ CPU TIME: 5223.669919 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.834373 GB ] [ VIRT MEM : 13.244362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.172124 s ] [ CPU TIME: 5223.826770 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6100524197320005
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.25925150
# PT2 -0.29671574 0.00023328
# rPT2 -0.27526451 0.00021641
#
# E+PT2 -209.55596724 0.00023328
# E+rPT2 -209.53451602 0.00021641
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.042556127299990E-002
E = -209.259251504055
Variance = 1.20975268461242 +/- 1.376963161627395E-003
PT norm = 0.279158561124557 +/- 8.968107772095592E-005
PT2 = -0.296715739878895 +/- 2.332784167430476E-004
rPT2 = -0.275264513365473 +/- 2.164134261621980E-004
E+PT2 = -209.555967243934 +/- 2.332784167430476E-004
E+rPT2 = -209.534516017421 +/- 2.164134261621980E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.234170910428
Vee = 230.592541225391
Vecp = 0.000000000000000E+000
T = 209.106802314330
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3299 -209.57788137
-0.3836 -209.57854525
-0.4341 -209.57742713
-0.4794 -209.57482232
-0.5184 -209.57195027
-0.5481 -209.57044960
-0.5727 -209.56932130
=========== ===================
* Number of unique alpha determinants 2986
* Number of unique beta determinants 2987
.. >>>>> [ RES MEM : 1.835354 GB ] [ VIRT MEM : 13.240452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.709679 s ] [ CPU TIME: 5286.692694 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) 0.4450865089893341E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.2592515041 0.030426 0.195E-01
1 -209.3195872919 0.023037 0.374E-03
2 -209.3202357796 0.022683 0.813E-05
3 -209.3202542658 0.022631 0.241E-06
4 -209.3202548270 0.022624 0.750E-08
5 -209.3202548455 0.022624 0.198E-09
6 -209.3202548460 0.022625 0.582E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.850040 GB ] [ VIRT MEM : 13.266838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.842912 s ] [ CPU TIME: 5303.745722 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.842743 GB ] [ VIRT MEM : 13.251198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.844129 s ] [ CPU TIME: 5303.904614 s ] <<<<< ..
* Energy of state 1 -209.3202548459928
* S^2 of state 1 0.2262455843017909E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.842945 GB ] [ VIRT MEM : 13.251198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.218423 s ] [ CPU TIME: 5433.882962 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.842945 GB ] [ VIRT MEM : 13.251198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.224940 s ] [ CPU TIME: 5434.717335 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -209.3202548459928
.. >>>>> [ RES MEM : 1.834198 GB ] [ VIRT MEM : 13.244186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.230542 s ] [ CPU TIME: 5435.434892 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.830498 GB ] [ VIRT MEM : 13.240452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.232339 s ] [ CPU TIME: 5435.665364 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21404
* Number of fragmented tasks 462
* Number of threads for PT2 128
* Memory (Gb) 0.4016669973731041
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.556742 0.205E-02 1.042697 0.102E-01 0.057138 0.481E-03 4.7375
22 -209.557107 0.380E-03 1.047372 0.250E-02 0.057096 0.634E-04 5.9085
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.707478388645986E-002
-------
.. >>>>> [ RES MEM : 2.262779 GB ] [ VIRT MEM : 13.661980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.586578 s ] [ CPU TIME: 6245.101930 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.262779 GB ] [ VIRT MEM : 13.661980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.587865 s ] [ CPU TIME: 6245.268897 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6870280117650618
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.32025485
# PT2 -0.23674678 0.00036186
# rPT2 -0.22396408 0.00034232
#
# E+PT2 -209.55700163 0.00036186
# E+rPT2 -209.54421893 0.00034232
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.262455843017909E-002
E = -209.320254845993
Variance = 1.04682187361893 +/- 2.324465612469579E-003
PT norm = 0.238903294005043 +/- 1.358861853888689E-004
PT2 = -0.236746780831650 +/- 3.618578025836903E-004
rPT2 = -0.223964079401480 +/- 3.423199645849819E-004
E+PT2 = -209.557001626824 +/- 3.618578025836903E-004
E+rPT2 = -209.544218925394 +/- 3.423199645849819E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.232433507526
Vee = 230.502515247164
Vecp = 0.000000000000000E+000
T = 209.134087547717
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2753 -209.58657925
-0.3299 -209.58260262
-0.3836 -209.58138039
-0.4341 -209.57998895
-0.4794 -209.57782690
-0.5184 -209.57545633
-0.5481 -209.57401381
=========== ===================
* Number of unique alpha determinants 5373
* Number of unique beta determinants 5374
.. >>>>> [ RES MEM : 2.266159 GB ] [ VIRT MEM : 13.661980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.140610 s ] [ CPU TIME: 6308.717867 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) 0.8572437986731529E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.3202548460 0.022625 0.152E-01
1 -209.3724390020 0.014448 0.322E-03
2 -209.3731184871 0.014140 0.846E-05
3 -209.3731402961 0.014096 0.306E-06
4 -209.3731410933 0.014094 0.117E-07
5 -209.3731411249 0.014094 0.441E-09
6 -209.3731411261 0.014094 0.171E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.293503 GB ] [ VIRT MEM : 13.715702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.516004 s ] [ CPU TIME: 6356.766356 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.278904 GB ] [ VIRT MEM : 13.683468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.518291 s ] [ CPU TIME: 6357.063970 s ] <<<<< ..
* Energy of state 1 -209.3731411261007
* S^2 of state 1 0.1409440588044980E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.260529 GB ] [ VIRT MEM : 13.662861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.195311 s ] [ CPU TIME: 6497.076670 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.262730 GB ] [ VIRT MEM : 13.662861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.208087 s ] [ CPU TIME: 6498.313967 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -209.3731411261007
.. >>>>> [ RES MEM : 2.263645 GB ] [ VIRT MEM : 13.662861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.215898 s ] [ CPU TIME: 6499.314261 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.263645 GB ] [ VIRT MEM : 13.662861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.217174 s ] [ CPU TIME: 6499.479638 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 51373
* Number of fragmented tasks 8826
* Number of threads for PT2 128
* Memory (Gb) 0.7946577563881874
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.558615 0.338E-03 0.885066 0.394E-02 0.041211 0.381E-04 5.5283
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.150551743054498E-002
-------
.. >>>>> [ RES MEM : 2.812809 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.311245 s ] [ CPU TIME: 7274.955524 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.812809 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.312961 s ] [ CPU TIME: 7275.179750 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7522052476769658
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.37314113
# PT2 -0.18682556 0.00045986
# rPT2 -0.17938029 0.00044153
#
# E+PT2 -209.55996668 0.00045986
# E+rPT2 -209.55252141 0.00044153
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.409440588044980E-002
E = -209.373141126101
Variance = 0.891837336884274 +/- 2.597905416545814E-003
PT norm = 0.203729029425227 +/- 3.160847371708141E-004
PT2 = -0.186825557814762 +/- 4.598574889025093E-004
rPT2 = -0.179380286218427 +/- 4.415314957111362E-004
E+PT2 = -209.559966683915 +/- 4.598574889025093E-004
E+rPT2 = -209.552521412319 +/- 4.415314957111362E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.280852671271
Vee = 230.459149050542
Vecp = 0.000000000000000E+000
T = 209.172986627976
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2240 -209.58592598
-0.2753 -209.58623676
-0.3299 -209.58411635
-0.3836 -209.58295252
-0.4341 -209.58171060
-0.4794 -209.57994978
-0.5184 -209.57800498
=========== ===================
* Number of unique alpha determinants 10318
* Number of unique beta determinants 10316
.. >>>>> [ RES MEM : 2.818527 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.950302 s ] [ CPU TIME: 7351.051473 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) 0.1690481565892696
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.3731411261 0.014094 0.103E-01
1 -209.4115911083 0.007400 0.284E-03
2 -209.4122179161 0.007186 0.918E-05
3 -209.4122417025 0.007176 0.447E-06
4 -209.4122428573 0.007175 0.222E-07
5 -209.4122429171 0.007176 0.119E-08
6 -209.4122429204 0.007176 0.750E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.887012 GB ] [ VIRT MEM : 14.317360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.943016 s ] [ CPU TIME: 7477.941815 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.857845 GB ] [ VIRT MEM : 14.252899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.947186 s ] [ CPU TIME: 7478.478788 s ] <<<<< ..
* Energy of state 1 -209.4122429203801
* S^2 of state 1 0.7175905906766173E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.817440 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.599062 s ] [ CPU TIME: 7653.248748 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.817440 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.628434 s ] [ CPU TIME: 7656.807072 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -209.4122429203801
.. >>>>> [ RES MEM : 2.831264 GB ] [ VIRT MEM : 14.223450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.645696 s ] [ CPU TIME: 7659.014064 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.831264 GB ] [ VIRT MEM : 14.223450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.647697 s ] [ CPU TIME: 7659.269791 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 109164
* Number of fragmented tasks 11855
* Number of threads for PT2 128
* Memory (Gb) 1.580639274418354
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.564591 0.312E-02 0.783884 0.166E-01 0.031316 0.606E-03 6.6280
5 -209.562759 0.198E-02 0.770305 0.127E-01 0.031069 0.325E-03 9.1403
6 -209.563012 0.162E-02 0.770605 0.102E-01 0.031155 0.277E-03 10.5857
7 -209.562996 0.134E-02 0.771462 0.846E-02 0.031109 0.233E-03 12.0770
8 -209.562584 0.123E-02 0.769362 0.760E-02 0.031031 0.217E-03 13.7394
9 -209.562781 0.104E-02 0.769757 0.653E-02 0.031094 0.183E-03 15.0587
11 -209.562698 0.873E-03 0.769858 0.524E-02 0.031058 0.170E-03 16.7104
13 -209.563001 0.677E-03 0.770804 0.409E-02 0.031145 0.135E-03 18.6922
14 -209.563052 0.628E-03 0.770793 0.378E-02 0.031166 0.126E-03 19.8833
16 -209.563302 0.628E-03 0.771432 0.365E-02 0.031237 0.128E-03 20.8960
18 -209.563161 0.582E-03 0.770319 0.335E-02 0.031228 0.119E-03 22.6359
19 -209.562976 0.582E-03 0.769211 0.336E-02 0.031196 0.117E-03 24.0734
20 -209.562960 0.522E-03 0.769121 0.309E-02 0.031196 0.103E-03 25.2833
22 -209.562996 0.501E-03 0.769770 0.304E-02 0.031189 0.963E-04 26.4534
24 -209.562770 0.438E-03 0.768879 0.280E-02 0.031133 0.820E-04 27.8776
26 -209.562590 0.423E-03 0.767840 0.269E-02 0.031100 0.793E-04 29.4587
27 -209.562704 0.423E-03 0.768484 0.267E-02 0.031120 0.789E-04 30.4761
28 -209.562692 0.407E-03 0.768526 0.257E-02 0.031116 0.761E-04 31.7764
29 -209.562664 0.380E-03 0.768036 0.247E-02 0.031124 0.686E-04 32.7903
30 -209.562608 0.371E-03 0.767760 0.240E-02 0.031111 0.675E-04 33.7957
32 -209.562545 0.341E-03 0.767458 0.216E-02 0.031098 0.615E-04 35.9475
34 -209.562531 0.320E-03 0.767265 0.203E-02 0.031100 0.579E-04 37.5316
36 -209.562500 0.304E-03 0.767087 0.192E-02 0.031094 0.553E-04 39.2801
39 -209.562614 0.310E-03 0.767478 0.196E-02 0.031126 0.558E-04 40.6444
41 -209.562630 0.300E-03 0.767502 0.190E-02 0.031132 0.540E-04 42.5527
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.113211297975184E-002
-------
.. >>>>> [ RES MEM : 3.908508 GB ] [ VIRT MEM : 15.309486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.267744 s ] [ CPU TIME: 13223.996868 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.908508 GB ] [ VIRT MEM : 15.309486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.270564 s ] [ CPU TIME: 13224.364301 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8000664077790909
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.41224292
# PT2 -0.15038701 0.00030001
# rPT2 -0.14584650 0.00029096
#
# E+PT2 -209.56262993 0.00030001
# E+rPT2 -209.55808942 0.00029096
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 7.175905906766173E-003
E = -209.412242920380
Variance = 0.767502014536554 +/- 1.897494171577298E-003
PT norm = 0.176442945395252 +/- 1.531558598735517E-004
PT2 = -0.150387013168775 +/- 3.000131477035175E-004
rPT2 = -0.145846503348818 +/- 2.909551006384075E-004
E+PT2 = -209.562629933549 +/- 3.000131477035175E-004
E+rPT2 = -209.558089423729 +/- 2.909551006384075E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.273836789072
Vee = 230.391980697245
Vecp = 0.000000000000000E+000
T = 209.194037304795
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1794 -209.58230605
-0.2240 -209.58419935
-0.2753 -209.58505535
-0.3299 -209.58400884
-0.3836 -209.58322785
-0.4341 -209.58228971
-0.4794 -209.58091573
=========== ===================
* Number of unique alpha determinants 20288
* Number of unique beta determinants 20288
.. >>>>> [ RES MEM : 3.908161 GB ] [ VIRT MEM : 15.301575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.507137 s ] [ CPU TIME: 13359.449130 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) 0.3361261226236820
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4122429204 0.007176 0.608E-02
1 -209.4360559164 0.003838 0.183E-03
2 -209.4365604930 0.003779 0.115E-04
3 -209.4365901892 0.003806 0.775E-06
4 -209.4365922143 0.003811 0.548E-07
5 -209.4365923588 0.003813 0.416E-08
6 -209.4365923702 0.003814 0.306E-09
7 -209.4365923710 0.003814 0.239E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.972504 GB ] [ VIRT MEM : 15.444862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.362314 s ] [ CPU TIME: 13597.100553 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.828518 GB ] [ VIRT MEM : 15.230007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.377488 s ] [ CPU TIME: 13599.059650 s ] <<<<< ..
* Energy of state 1 -209.4365923710385
* S^2 of state 1 0.3814477954548648E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.824921 GB ] [ VIRT MEM : 15.230007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.923540 s ] [ CPU TIME: 13725.220502 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.831390 GB ] [ VIRT MEM : 15.230007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.965114 s ] [ CPU TIME: 13730.543077 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -209.4365923710385
.. >>>>> [ RES MEM : 3.852352 GB ] [ VIRT MEM : 15.251499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.997394 s ] [ CPU TIME: 13734.674460 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.852856 GB ] [ VIRT MEM : 15.251499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.000221 s ] [ CPU TIME: 13735.036281 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 214215
* Number of fragmented tasks 14105
* Number of threads for PT2 128
* Memory (Gb) 3.152602310478687
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.566595 0.257E-02 0.696551 0.168E-01 0.025534 0.429E-03 5.9365
25 -209.564970 0.426E-03 0.686345 0.281E-02 0.025261 0.770E-04 7.4075
31 -209.564958 0.382E-03 0.685353 0.244E-02 0.025292 0.717E-04 8.4381
39 -209.565193 0.365E-03 0.686578 0.221E-02 0.025332 0.697E-04 9.5034
45 -209.565247 0.318E-03 0.687445 0.198E-02 0.025324 0.598E-04 10.5736
51 -209.565246 0.303E-03 0.687377 0.187E-02 0.025326 0.572E-04 11.5933
64 -209.565199 0.255E-03 0.687693 0.164E-02 0.025299 0.458E-04 12.7236
71 -209.565212 0.231E-03 0.687683 0.152E-02 0.025305 0.407E-04 13.7638
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.529382459083866E-002
-------
.. >>>>> [ RES MEM : 5.226513 GB ] [ VIRT MEM : 16.993004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.742798 s ] [ CPU TIME: 15564.149133 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.226513 GB ] [ VIRT MEM : 16.993004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.747027 s ] [ CPU TIME: 15564.696140 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8290385069526237
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.43659237
# PT2 -0.12854630 0.00022148
# rPT2 -0.12537508 0.00021602
#
# E+PT2 -209.56513867 0.00022148
# E+rPT2 -209.56196745 0.00021602
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.814477954548648E-003
E = -209.436592371039
Variance = 0.687307316926380 +/- 1.450590427629426E-003
PT norm = 0.159040323788776 +/- 1.215657069746145E-004
PT2 = -0.128546298304767 +/- 2.214839450843527E-004
rPT2 = -0.125375082948603 +/- 2.160199737599509E-004
E+PT2 = -209.565138669343 +/- 2.214839450843527E-004
E+rPT2 = -209.561967453987 +/- 2.160199737599509E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.260394435414
Vee = 230.337645348228
Vecp = 0.000000000000000E+000
T = 209.210580849496
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1458 -209.58571805
-0.1794 -209.58366685
-0.2240 -209.58433618
-0.2753 -209.58490582
-0.3299 -209.58416382
-0.3836 -209.58353689
-0.4341 -209.58276031
=========== ===================
* Number of unique alpha determinants 37595
* Number of unique beta determinants 37591
.. >>>>> [ RES MEM : 3.763680 GB ] [ VIRT MEM : 15.133339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.045011 s ] [ CPU TIME: 15780.184492 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) 0.6564616113901138
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4365923710 0.003814 0.353E-02
1 -209.4505954985 0.003183 0.273E-03
2 -209.4510134467 0.003241 0.177E-04
3 -209.4510618902 0.003322 0.177E-05
4 -209.4510666490 0.003337 0.186E-06
5 -209.4510671046 0.003342 0.201E-07
6 -209.4510671561 0.003345 0.208E-08
7 -209.4510671616 0.003345 0.184E-09
8 -209.4510671621 0.003345 0.153E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.063801 GB ] [ VIRT MEM : 15.563038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.085635 s ] [ CPU TIME: 16297.747590 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.761211 GB ] [ VIRT MEM : 15.133339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.112543 s ] [ CPU TIME: 16301.191820 s ] <<<<< ..
* Energy of state 1 -209.4510671620582
* S^2 of state 1 0.3345499757893072E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.759872 GB ] [ VIRT MEM : 15.133339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.547931 s ] [ CPU TIME: 16430.845616 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.760616 GB ] [ VIRT MEM : 15.133339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.625428 s ] [ CPU TIME: 16440.766072 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -209.4510671620582
.. >>>>> [ RES MEM : 3.800793 GB ] [ VIRT MEM : 15.176315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.697676 s ] [ CPU TIME: 16450.012470 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.800919 GB ] [ VIRT MEM : 15.176315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.702313 s ] [ CPU TIME: 16450.607817 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 407524
* Number of fragmented tasks 15509
* Number of threads for PT2 128
* Memory (Gb) 6.296528382599353
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.567182 0.755E-03 0.642550 0.705E-02 0.021991 0.101E-03 4.9388
6 -209.568368 0.701E-03 0.651103 0.540E-02 0.022119 0.115E-03 6.1570
8 -209.567728 0.697E-03 0.647212 0.496E-02 0.022008 0.112E-03 7.7922
12 -209.566997 0.637E-03 0.641195 0.441E-02 0.021940 0.100E-03 9.3164
14 -209.566744 0.557E-03 0.639910 0.378E-02 0.021891 0.903E-04 10.4508
18 -209.566882 0.580E-03 0.640570 0.366E-02 0.021926 0.103E-03 11.7279
20 -209.566917 0.521E-03 0.640480 0.324E-02 0.021940 0.961E-04 13.2144
24 -209.566805 0.445E-03 0.639048 0.288E-02 0.021951 0.802E-04 14.2990
28 -209.566701 0.399E-03 0.639192 0.261E-02 0.021915 0.727E-04 15.6098
31 -209.566772 0.380E-03 0.639201 0.244E-02 0.021938 0.707E-04 16.8951
34 -209.566614 0.370E-03 0.637929 0.242E-02 0.021921 0.677E-04 18.2803
39 -209.566490 0.311E-03 0.637771 0.208E-02 0.021877 0.571E-04 19.4614
43 -209.566410 0.294E-03 0.637603 0.198E-02 0.021853 0.544E-04 20.9926
48 -209.566318 0.266E-03 0.637458 0.180E-02 0.021824 0.493E-04 22.1162
52 -209.566585 0.295E-03 0.638734 0.198E-02 0.021879 0.520E-04 23.2000
58 -209.566504 0.298E-03 0.638762 0.197E-02 0.021851 0.536E-04 24.2269
63 -209.566433 0.292E-03 0.638227 0.190E-02 0.021843 0.522E-04 25.3078
71 -209.566434 0.266E-03 0.638263 0.177E-02 0.021842 0.463E-04 26.4267
78 -209.566666 0.254E-03 0.639320 0.165E-02 0.021892 0.453E-04 27.5785
81 -209.566724 0.247E-03 0.639535 0.160E-02 0.021905 0.444E-04 28.5970
85 -209.566870 0.256E-03 0.640415 0.162E-02 0.021930 0.462E-04 30.0828
96 -209.566818 0.243E-03 0.639849 0.156E-02 0.021929 0.437E-04 31.1005
109 -209.566856 0.219E-03 0.640024 0.139E-02 0.021935 0.396E-04 32.5251
111 -209.566911 0.223E-03 0.640345 0.140E-02 0.021946 0.406E-04 34.1760
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.193801924946739E-002
-------
.. >>>>> [ RES MEM : 4.089611 GB ] [ VIRT MEM : 15.460464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.006485 s ] [ CPU TIME: 20968.411287 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.089611 GB ] [ VIRT MEM : 15.460464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.022701 s ] [ CPU TIME: 20970.484666 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8460070020963820
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45106716
# PT2 -0.11578646 0.00020542
# rPT2 -0.11330086 0.00020101
#
# E+PT2 -209.56685362 0.00020542
# E+rPT2 -209.56436802 0.00020101
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.345499757893072E-003
E = -209.451067162058
Variance = 0.639902719466172 +/- 1.274094462669943E-003
PT norm = 0.148114885306870 +/- 1.285496394728973E-004
PT2 = -0.115786457485392 +/- 2.054173161253543E-004
rPT2 = -0.113300861015454 +/- 2.010076073656767E-004
E+PT2 = -209.566853619544 +/- 2.054173161253543E-004
E+rPT2 = -209.564368023074 +/- 2.010076073656767E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.252770100336
Vee = 230.297088251800
Vecp = 0.000000000000000E+000
T = 209.229038819826
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1254 -209.58689424
-0.1458 -209.58615469
-0.1794 -209.58442511
-0.2240 -209.58463489
-0.2753 -209.58499849
-0.3299 -209.58437558
-0.3836 -209.58382443
=========== ===================
* Number of unique alpha determinants 62076
* Number of unique beta determinants 62092
.. >>>>> [ RES MEM : 3.731575 GB ] [ VIRT MEM : 15.114922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.552279 s ] [ CPU TIME: 21314.017300 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) 1.244029123336077
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4510671621 0.003345 0.249E-02
1 -209.4613434635 0.003675 0.261E-03
2 -209.4616295076 0.003769 0.185E-04
3 -209.4616782836 0.003878 0.231E-05
4 -209.4616841091 0.003904 0.274E-06
5 -209.4616848112 0.003911 0.324E-07
6 -209.4616849003 0.003914 0.405E-08
7 -209.4616849111 0.003915 0.438E-09
8 -209.4616849123 0.003915 0.442E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.131382 GB ] [ VIRT MEM : 15.759174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 248.009422 s ] [ CPU TIME: 22391.717029 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.525948 GB ] [ VIRT MEM : 14.899788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 248.058472 s ] [ CPU TIME: 22397.995190 s ] <<<<< ..
* Energy of state 1 -209.4616849123046
* S^2 of state 1 0.3915291334202370E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.497269 GB ] [ VIRT MEM : 14.868889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.265832 s ] [ CPU TIME: 22543.808281 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.358337 GB ] [ VIRT MEM : 14.712975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.440185 s ] [ CPU TIME: 22566.126196 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -209.4616849123046
.. >>>>> [ RES MEM : 3.430172 GB ] [ VIRT MEM : 14.790874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.585964 s ] [ CPU TIME: 22584.788170 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.430172 GB ] [ VIRT MEM : 14.790874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.594262 s ] [ CPU TIME: 22585.849950 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 805425
* Number of fragmented tasks 16309
* Number of threads for PT2 128
* Memory (Gb) 12.58444684445858
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.569133 0.979E-03 0.607609 0.982E-02 0.019831 0.111E-03 9.2564
4 -209.568545 0.907E-03 0.605381 0.666E-02 0.019678 0.192E-03 11.2388
5 -209.567808 0.107E-02 0.600994 0.698E-02 0.019557 0.196E-03 13.4384
6 -209.567903 0.858E-03 0.600258 0.546E-02 0.019618 0.176E-03 15.2262
7 -209.566881 0.129E-02 0.593580 0.834E-02 0.019452 0.228E-03 17.1866
8 -209.566837 0.113E-02 0.593862 0.734E-02 0.019428 0.200E-03 19.4825
9 -209.566440 0.109E-02 0.592675 0.662E-02 0.019327 0.211E-03 21.3976
11 -209.566424 0.874E-03 0.592055 0.532E-02 0.019334 0.169E-03 22.5239
12 -209.566874 0.920E-03 0.594406 0.541E-02 0.019422 0.179E-03 24.2045
13 -209.566971 0.850E-03 0.595044 0.501E-02 0.019436 0.165E-03 26.3257
15 -209.567231 0.731E-03 0.596281 0.437E-02 0.019493 0.139E-03 28.6080
18 -209.567099 0.651E-03 0.595962 0.378E-02 0.019458 0.127E-03 29.8524
19 -209.566817 0.684E-03 0.594076 0.407E-02 0.019416 0.128E-03 32.0707
20 -209.566882 0.652E-03 0.594912 0.395E-02 0.019411 0.121E-03 33.4690
22 -209.567004 0.642E-03 0.595947 0.407E-02 0.019421 0.111E-03 35.1506
23 -209.566939 0.617E-03 0.595758 0.389E-02 0.019405 0.107E-03 36.2563
26 -209.566852 0.547E-03 0.595311 0.345E-02 0.019386 0.945E-04 37.3718
27 -209.566943 0.534E-03 0.595659 0.334E-02 0.019408 0.936E-04 38.6136
28 -209.567017 0.520E-03 0.596512 0.333E-02 0.019409 0.902E-04 39.9684
29 -209.567005 0.501E-03 0.596623 0.321E-02 0.019401 0.874E-04 41.4072
30 -209.567037 0.484E-03 0.596951 0.314E-02 0.019404 0.839E-04 43.2967
32 -209.567205 0.470E-03 0.597804 0.303E-02 0.019438 0.822E-04 44.9043
34 -209.567586 0.538E-03 0.600364 0.349E-02 0.019495 0.907E-04 46.9996
35 -209.567599 0.523E-03 0.600128 0.340E-02 0.019507 0.888E-04 48.1790
37 -209.567671 0.510E-03 0.600691 0.331E-02 0.019515 0.862E-04 49.5715
40 -209.567794 0.507E-03 0.601665 0.331E-02 0.019529 0.857E-04 51.0876
41 -209.567736 0.498E-03 0.601315 0.325E-02 0.019518 0.843E-04 52.1534
43 -209.567600 0.470E-03 0.600556 0.305E-02 0.019492 0.794E-04 55.2116
47 -209.567707 0.436E-03 0.601443 0.281E-02 0.019503 0.743E-04 57.4866
49 -209.567884 0.447E-03 0.602776 0.292E-02 0.019524 0.738E-04 58.9964
50 -209.567889 0.438E-03 0.602662 0.286E-02 0.019529 0.725E-04 60.0822
54 -209.567866 0.410E-03 0.602508 0.265E-02 0.019524 0.686E-04 63.0015
59 -209.567823 0.404E-03 0.602045 0.259E-02 0.019521 0.689E-04 64.0224
63 -209.567926 0.388E-03 0.602966 0.253E-02 0.019530 0.651E-04 65.3313
67 -209.568093 0.385E-03 0.604107 0.252E-02 0.019556 0.638E-04 66.5395
70 -209.568114 0.370E-03 0.604371 0.243E-02 0.019555 0.612E-04 68.5228
73 -209.568184 0.360E-03 0.604634 0.235E-02 0.019572 0.604E-04 71.2994
77 -209.568231 0.348E-03 0.604763 0.225E-02 0.019585 0.597E-04 73.0795
85 -209.568276 0.322E-03 0.605201 0.208E-02 0.019588 0.553E-04 75.1428
88 -209.568303 0.312E-03 0.605435 0.201E-02 0.019591 0.539E-04 76.1576
89 -209.568332 0.310E-03 0.605551 0.199E-02 0.019598 0.537E-04 77.5217
96 -209.568258 0.301E-03 0.604969 0.193E-02 0.019587 0.517E-04 79.5935
97 -209.568269 0.298E-03 0.605064 0.192E-02 0.019589 0.512E-04 80.6396
103 -209.568178 0.301E-03 0.604279 0.192E-02 0.019580 0.516E-04 83.0778
107 -209.568255 0.310E-03 0.604617 0.197E-02 0.019597 0.532E-04 84.1160
113 -209.568171 0.294E-03 0.604119 0.187E-02 0.019583 0.505E-04 87.0549
122 -209.568089 0.279E-03 0.603510 0.178E-02 0.019572 0.478E-04 89.1773
126 -209.568119 0.267E-03 0.603617 0.170E-02 0.019579 0.463E-04 90.3683
127 -209.568107 0.265E-03 0.603525 0.168E-02 0.019578 0.459E-04 92.0480
134 -209.568113 0.261E-03 0.603543 0.166E-02 0.019580 0.450E-04 93.1294
137 -209.568115 0.256E-03 0.603536 0.160E-02 0.019581 0.449E-04 94.8513
141 -209.568185 0.251E-03 0.603938 0.158E-02 0.019594 0.442E-04 98.8741
155 -209.568292 0.243E-03 0.604352 0.149E-02 0.019618 0.430E-04 101.3624
162 -209.568170 0.237E-03 0.603583 0.146E-02 0.019598 0.421E-04 102.3898
165 -209.568205 0.235E-03 0.603882 0.145E-02 0.019601 0.416E-04 103.4273
167 -209.568270 0.234E-03 0.604129 0.144E-02 0.019617 0.415E-04 105.1026
171 -209.568277 0.236E-03 0.604098 0.145E-02 0.019620 0.418E-04 107.6043
182 -209.568246 0.223E-03 0.604070 0.136E-02 0.019610 0.397E-04 109.0901
190 -209.568216 0.219E-03 0.603882 0.134E-02 0.019605 0.389E-04 110.6514
193 -209.568216 0.217E-03 0.603883 0.133E-02 0.019605 0.385E-04 112.0932
196 -209.568202 0.214E-03 0.603783 0.131E-02 0.019603 0.380E-04 114.0823
207 -209.568228 0.206E-03 0.604086 0.126E-02 0.019604 0.365E-04 115.1221
208 -209.568241 0.205E-03 0.604176 0.126E-02 0.019605 0.364E-04 116.5322
217 -209.568252 0.204E-03 0.604209 0.125E-02 0.019608 0.362E-04 117.5724
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.960654121153898E-002
-------
.. >>>>> [ RES MEM : 2.976265 GB ] [ VIRT MEM : 14.353672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 374.922614 s ] [ CPU TIME: 37751.924381 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.976276 GB ] [ VIRT MEM : 14.353901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 374.938123 s ] [ CPU TIME: 37753.910193 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8583008779585302
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46168491
# PT2 -0.10656439 0.00019414
# rPT2 -0.10451521 0.00019041
#
# E+PT2 -209.56824930 0.00019414
# E+rPT2 -209.56620012 0.00019041
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.915291334202370E-003
E = -209.461684912305
Variance = 0.604241931129175 +/- 1.188355775154799E-003
PT norm = 0.140023359520971 +/- 1.240418612414681E-004
PT2 = -0.106564389114583 +/- 1.941439700429171E-004
rPT2 = -0.104515207393588 +/- 1.904106752907128E-004
E+PT2 = -209.568249301419 +/- 1.941439700429171E-004
E+rPT2 = -209.566200119698 +/- 1.904106752907128E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.253390374098
Vee = 230.268218748304
Vecp = 0.000000000000000E+000
T = 209.247910846837
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1133 -209.58799496
-0.1254 -209.58736253
-0.1458 -209.58658004
-0.1794 -209.58500519
-0.2240 -209.58495825
-0.2753 -209.58517305
-0.3299 -209.58460558
=========== ===================
* Number of unique alpha determinants 99218
* Number of unique beta determinants 99211
.. >>>>> [ RES MEM : 3.067417 GB ] [ VIRT MEM : 14.472408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 379.886821 s ] [ CPU TIME: 38254.155576 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) 2.356869798153639
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4616849123 0.003915 0.214E-02
1 -209.4709946577 0.004422 0.168E-03
2 -209.4711910768 0.004495 0.126E-04
3 -209.4712242020 0.004585 0.185E-05
4 -209.4712288132 0.004621 0.255E-06
5 -209.4712295069 0.004630 0.333E-07
6 -209.4712296027 0.004633 0.497E-08
7 -209.4712296160 0.004635 0.596E-09
8 -209.4712296177 0.004635 0.699E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.511955 GB ] [ VIRT MEM : 16.460327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.717059 s ] [ CPU TIME: 40472.415596 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.301025 GB ] [ VIRT MEM : 14.741566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.807163 s ] [ CPU TIME: 40483.949641 s ] <<<<< ..
* Energy of state 1 -209.4712296177166
* S^2 of state 1 0.4635142712033389E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.117172 GB ] [ VIRT MEM : 14.526703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 408.236252 s ] [ CPU TIME: 40665.024949 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.013340 GB ] [ VIRT MEM : 14.401196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 408.632546 s ] [ CPU TIME: 40715.754583 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -209.4712296177166
.. >>>>> [ RES MEM : 3.214790 GB ] [ VIRT MEM : 14.621975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.063649 s ] [ CPU TIME: 40770.937529 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.224358 GB ] [ VIRT MEM : 14.632721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.083815 s ] [ CPU TIME: 40773.517911 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 1552792
* Number of fragmented tasks 16899
* Number of threads for PT2 128
* Memory (Gb) 25.16028369911015
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.567091 0.104E-02 0.554807 0.113E-01 0.017257 0.365E-04 41.4767
4 -209.567744 0.982E-03 0.559594 0.900E-02 0.017337 0.955E-04 52.0367
5 -209.567746 0.757E-03 0.559249 0.686E-02 0.017339 0.739E-04 62.4121
6 -209.567587 0.628E-03 0.557950 0.582E-02 0.017319 0.601E-04 72.3702
7 -209.567634 0.552E-03 0.558027 0.502E-02 0.017335 0.585E-04 81.1734
8 -209.567267 0.609E-03 0.555530 0.504E-02 0.017274 0.813E-04 90.6316
9 -209.567575 0.611E-03 0.558125 0.512E-02 0.017308 0.804E-04 101.0723
10 -209.567398 0.574E-03 0.557046 0.469E-02 0.017277 0.785E-04 102.3002
11 -209.567487 0.522E-03 0.557984 0.434E-02 0.017280 0.688E-04 106.1475
12 -209.568086 0.775E-03 0.561551 0.538E-02 0.017381 0.121E-03 113.8571
13 -209.568776 0.100E-02 0.565510 0.639E-02 0.017498 0.163E-03 117.9007
14 -209.569041 0.964E-03 0.565806 0.591E-02 0.017585 0.175E-03 128.5487
15 -209.568867 0.907E-03 0.565208 0.549E-02 0.017544 0.167E-03 131.7319
16 -209.569280 0.946E-03 0.567753 0.575E-02 0.017613 0.171E-03 133.9817
18 -209.569095 0.861E-03 0.566466 0.526E-02 0.017586 0.154E-03 140.2129
19 -209.569084 0.814E-03 0.566381 0.497E-02 0.017583 0.146E-03 150.4581
20 -209.568783 0.819E-03 0.564678 0.499E-02 0.017528 0.147E-03 157.1048
22 -209.569015 0.775E-03 0.566426 0.472E-02 0.017559 0.139E-03 161.9523
23 -209.569191 0.761E-03 0.567515 0.461E-02 0.017587 0.137E-03 165.5338
24 -209.569093 0.735E-03 0.567037 0.444E-02 0.017567 0.133E-03 168.0791
25 -209.568991 0.712E-03 0.566460 0.430E-02 0.017549 0.128E-03 169.5125
26 -209.568724 0.735E-03 0.564842 0.444E-02 0.017505 0.131E-03 172.2892
27 -209.568742 0.707E-03 0.564853 0.427E-02 0.017508 0.126E-03 179.5482
28 -209.568775 0.682E-03 0.565026 0.412E-02 0.017515 0.122E-03 188.5124
29 -209.568746 0.658E-03 0.564787 0.396E-02 0.017512 0.118E-03 193.6024
30 -209.568786 0.637E-03 0.565040 0.384E-02 0.017519 0.114E-03 201.9208
32 -209.568683 0.602E-03 0.564362 0.363E-02 0.017502 0.108E-03 208.6058
33 -209.568797 0.595E-03 0.565085 0.360E-02 0.017521 0.106E-03 211.9096
34 -209.568759 0.583E-03 0.564755 0.354E-02 0.017517 0.103E-03 217.6546
35 -209.568841 0.572E-03 0.565054 0.345E-02 0.017538 0.102E-03 222.7479
36 -209.569019 0.584E-03 0.566099 0.351E-02 0.017571 0.105E-03 225.4564
37 -209.569151 0.583E-03 0.566785 0.349E-02 0.017597 0.106E-03 233.1625
41 -209.568962 0.537E-03 0.565244 0.329E-02 0.017574 0.959E-04 239.7446
42 -209.568879 0.530E-03 0.564873 0.323E-02 0.017556 0.954E-04 248.8145
43 -209.568918 0.519E-03 0.565213 0.316E-02 0.017558 0.931E-04 250.8347
44 -209.568958 0.508E-03 0.565553 0.310E-02 0.017561 0.910E-04 253.5269
45 -209.569087 0.514E-03 0.566333 0.313E-02 0.017583 0.917E-04 254.9570
47 -209.569062 0.492E-03 0.566494 0.299E-02 0.017571 0.890E-04 262.4831
48 -209.569086 0.482E-03 0.566708 0.293E-02 0.017574 0.871E-04 265.0593
50 -209.569098 0.461E-03 0.567016 0.281E-02 0.017567 0.826E-04 270.4918
51 -209.569080 0.452E-03 0.566927 0.276E-02 0.017564 0.810E-04 273.0752
52 -209.569011 0.449E-03 0.566574 0.274E-02 0.017550 0.799E-04 274.6285
53 -209.569103 0.450E-03 0.567168 0.275E-02 0.017565 0.797E-04 276.4985
54 -209.569079 0.442E-03 0.567050 0.270E-02 0.017559 0.784E-04 278.4467
55 -209.569107 0.435E-03 0.567340 0.267E-02 0.017562 0.770E-04 281.2387
58 -209.568986 0.417E-03 0.566653 0.254E-02 0.017540 0.744E-04 285.9341
60 -209.569012 0.404E-03 0.566794 0.246E-02 0.017545 0.720E-04 288.7199
61 -209.568952 0.402E-03 0.566434 0.245E-02 0.017534 0.716E-04 291.0997
62 -209.569094 0.420E-03 0.567442 0.261E-02 0.017556 0.735E-04 292.8876
63 -209.569076 0.414E-03 0.567327 0.257E-02 0.017553 0.724E-04 296.2882
64 -209.569183 0.411E-03 0.567980 0.256E-02 0.017570 0.712E-04 297.8448
67 -209.569115 0.402E-03 0.567636 0.250E-02 0.017557 0.695E-04 299.7189
68 -209.569112 0.396E-03 0.567604 0.246E-02 0.017556 0.685E-04 303.8940
70 -209.569058 0.387E-03 0.567318 0.240E-02 0.017546 0.669E-04 305.1233
71 -209.568995 0.381E-03 0.567089 0.237E-02 0.017531 0.659E-04 307.7253
74 -209.568931 0.372E-03 0.566567 0.231E-02 0.017524 0.642E-04 314.2636
75 -209.568915 0.367E-03 0.566401 0.229E-02 0.017523 0.634E-04 315.4794
76 -209.568960 0.365E-03 0.566632 0.227E-02 0.017531 0.632E-04 320.5338
78 -209.569010 0.369E-03 0.567034 0.227E-02 0.017538 0.643E-04 321.5956
79 -209.568978 0.366E-03 0.566924 0.224E-02 0.017531 0.639E-04 324.6365
80 -209.569040 0.366E-03 0.567301 0.225E-02 0.017541 0.640E-04 325.6843
82 -209.569017 0.358E-03 0.567289 0.220E-02 0.017533 0.627E-04 329.8238
83 -209.568996 0.348E-03 0.567024 0.214E-02 0.017534 0.612E-04 331.1110
85 -209.568925 0.344E-03 0.566603 0.212E-02 0.017522 0.604E-04 334.2356
86 -209.568882 0.343E-03 0.566284 0.212E-02 0.017516 0.599E-04 335.7547
87 -209.568829 0.343E-03 0.565965 0.212E-02 0.017507 0.599E-04 340.0344
90 -209.568812 0.334E-03 0.565763 0.208E-02 0.017507 0.579E-04 341.0494
91 -209.568748 0.326E-03 0.565411 0.203E-02 0.017495 0.567E-04 344.9347
92 -209.568773 0.323E-03 0.565645 0.202E-02 0.017497 0.561E-04 347.1019
93 -209.568755 0.320E-03 0.565564 0.200E-02 0.017493 0.556E-04 348.2739
95 -209.568816 0.325E-03 0.566028 0.203E-02 0.017501 0.563E-04 350.6857
96 -209.568778 0.324E-03 0.565800 0.202E-02 0.017495 0.561E-04 352.3760
97 -209.568800 0.322E-03 0.565939 0.201E-02 0.017498 0.556E-04 354.7584
98 -209.568796 0.318E-03 0.565908 0.199E-02 0.017497 0.551E-04 356.5718
103 -209.568854 0.313E-03 0.566092 0.195E-02 0.017513 0.544E-04 361.2047
104 -209.568838 0.310E-03 0.565934 0.194E-02 0.017512 0.539E-04 364.8430
107 -209.568768 0.309E-03 0.565523 0.192E-02 0.017500 0.534E-04 366.5852
109 -209.568707 0.306E-03 0.565232 0.190E-02 0.017487 0.532E-04 368.5631
111 -209.568657 0.303E-03 0.564961 0.188E-02 0.017478 0.527E-04 371.3424
112 -209.568675 0.301E-03 0.565109 0.187E-02 0.017480 0.523E-04 373.2627
114 -209.568660 0.296E-03 0.565046 0.184E-02 0.017477 0.514E-04 375.2168
115 -209.568625 0.296E-03 0.564877 0.183E-02 0.017470 0.514E-04 376.7319
118 -209.568678 0.296E-03 0.565268 0.185E-02 0.017477 0.508E-04 379.3276
120 -209.568686 0.291E-03 0.565287 0.182E-02 0.017479 0.500E-04 382.1096
123 -209.568673 0.285E-03 0.565210 0.178E-02 0.017476 0.491E-04 385.4345
125 -209.568688 0.281E-03 0.565371 0.176E-02 0.017477 0.484E-04 388.2593
126 -209.568718 0.280E-03 0.565517 0.175E-02 0.017483 0.484E-04 389.8371
127 -209.568675 0.280E-03 0.565261 0.176E-02 0.017477 0.481E-04 391.7606
129 -209.568673 0.276E-03 0.565298 0.173E-02 0.017475 0.474E-04 394.1908
133 -209.568695 0.270E-03 0.565442 0.170E-02 0.017479 0.462E-04 395.6646
134 -209.568715 0.269E-03 0.565596 0.170E-02 0.017482 0.459E-04 399.7206
138 -209.568849 0.272E-03 0.566279 0.171E-02 0.017508 0.466E-04 401.8680
139 -209.568838 0.271E-03 0.566216 0.170E-02 0.017505 0.463E-04 404.5759
141 -209.568902 0.271E-03 0.566603 0.170E-02 0.017517 0.465E-04 406.3079
145 -209.568882 0.262E-03 0.566540 0.164E-02 0.017511 0.451E-04 409.0065
146 -209.568927 0.264E-03 0.566785 0.164E-02 0.017519 0.456E-04 412.1047
148 -209.568935 0.260E-03 0.566817 0.162E-02 0.017521 0.450E-04 413.7133
149 -209.568973 0.261E-03 0.567028 0.162E-02 0.017528 0.453E-04 415.6426
152 -209.568980 0.257E-03 0.567103 0.158E-02 0.017528 0.449E-04 417.7905
153 -209.568997 0.256E-03 0.567238 0.157E-02 0.017530 0.447E-04 418.9721
155 -209.569018 0.254E-03 0.567395 0.156E-02 0.017532 0.442E-04 422.1397
156 -209.569022 0.252E-03 0.567417 0.155E-02 0.017534 0.440E-04 423.6492
158 -209.569011 0.245E-03 0.567295 0.151E-02 0.017533 0.429E-04 425.8510
160 -209.569044 0.243E-03 0.567435 0.149E-02 0.017540 0.428E-04 428.0558
162 -209.569048 0.244E-03 0.567515 0.150E-02 0.017539 0.426E-04 429.3995
163 -209.569063 0.243E-03 0.567559 0.149E-02 0.017543 0.426E-04 431.7464
167 -209.569083 0.238E-03 0.567732 0.146E-02 0.017545 0.420E-04 433.8256
168 -209.569078 0.237E-03 0.567690 0.146E-02 0.017544 0.417E-04 435.6556
170 -209.569091 0.233E-03 0.567789 0.144E-02 0.017546 0.411E-04 437.5146
171 -209.569073 0.233E-03 0.567682 0.143E-02 0.017543 0.409E-04 439.4080
173 -209.569126 0.235E-03 0.567923 0.144E-02 0.017554 0.415E-04 442.9781
176 -209.569076 0.233E-03 0.567620 0.142E-02 0.017545 0.412E-04 445.5982
178 -209.569120 0.232E-03 0.567799 0.142E-02 0.017555 0.411E-04 446.8820
180 -209.569090 0.231E-03 0.567608 0.141E-02 0.017550 0.409E-04 448.2166
182 -209.569048 0.231E-03 0.567403 0.140E-02 0.017542 0.409E-04 449.8800
184 -209.569044 0.230E-03 0.567355 0.140E-02 0.017542 0.407E-04 452.0638
186 -209.569044 0.228E-03 0.567326 0.138E-02 0.017543 0.403E-04 453.1484
187 -209.569042 0.226E-03 0.567312 0.138E-02 0.017543 0.401E-04 457.5004
193 -209.569045 0.219E-03 0.567310 0.133E-02 0.017543 0.389E-04 459.2933
194 -209.569023 0.219E-03 0.567188 0.133E-02 0.017539 0.389E-04 461.0319
196 -209.569016 0.217E-03 0.567171 0.132E-02 0.017537 0.385E-04 463.0525
198 -209.569021 0.216E-03 0.567203 0.131E-02 0.017538 0.383E-04 464.0529
199 -209.569011 0.215E-03 0.567105 0.131E-02 0.017537 0.381E-04 465.1745
202 -209.569036 0.212E-03 0.567301 0.129E-02 0.017540 0.375E-04 466.4717
203 -209.569032 0.211E-03 0.567291 0.129E-02 0.017539 0.373E-04 467.7036
207 -209.569030 0.207E-03 0.567234 0.126E-02 0.017540 0.367E-04 470.7226
208 -209.569056 0.208E-03 0.567393 0.127E-02 0.017544 0.368E-04 472.3503
213 -209.569129 0.205E-03 0.567812 0.125E-02 0.017558 0.360E-04 473.3653
215 -209.569122 0.203E-03 0.567810 0.124E-02 0.017555 0.357E-04 475.1526
216 -209.569121 0.202E-03 0.567795 0.124E-02 0.017555 0.356E-04 476.5609
218 -209.569118 0.200E-03 0.567775 0.123E-02 0.017555 0.353E-04 478.8635
221 -209.569097 0.199E-03 0.567627 0.122E-02 0.017552 0.350E-04 481.1082
223 -209.569062 0.199E-03 0.567429 0.122E-02 0.017546 0.350E-04 482.7726
226 -209.569145 0.199E-03 0.567996 0.123E-02 0.017558 0.347E-04 484.7522
228 -209.569166 0.198E-03 0.568112 0.122E-02 0.017562 0.347E-04 486.5828
229 -209.569181 0.198E-03 0.568189 0.122E-02 0.017565 0.347E-04 489.4341
231 -209.569235 0.200E-03 0.568502 0.123E-02 0.017574 0.351E-04 491.8745
235 -209.569254 0.201E-03 0.568632 0.123E-02 0.017577 0.352E-04 495.8152
242 -209.569238 0.200E-03 0.568506 0.122E-02 0.017576 0.350E-04 497.3028
245 -209.569228 0.200E-03 0.568407 0.123E-02 0.017575 0.349E-04 500.1967
250 -209.569212 0.192E-03 0.568307 0.117E-02 0.017572 0.338E-04 502.6455
251 -209.569209 0.191E-03 0.568312 0.117E-02 0.017571 0.337E-04 505.1868
254 -209.569205 0.190E-03 0.568246 0.116E-02 0.017572 0.333E-04 506.4864
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.757258086357415E-002
-------
.. >>>>> [ RES MEM : 4.094734 GB ] [ VIRT MEM : 15.625946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 922.907642 s ] [ CPU TIME: 105901.556768 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.094734 GB ] [ VIRT MEM : 15.625946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 922.934648 s ] [ CPU TIME: 105905.013400 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8696873326484609
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47122962
# PT2 -0.09798051 0.00018762
# rPT2 -0.09628847 0.00018438
#
# E+PT2 -209.56921013 0.00018762
# E+rPT2 -209.56751809 0.00018438
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.635142712033389E-003
E = -209.471229617717
Variance = 0.568274594984237 +/- 1.146312702617492E-003
PT norm = 0.132561611575803 +/- 1.245249197378694E-004
PT2 = -9.798050959357710E-002 +/- 1.876208737890421E-004
rPT2 = -9.628847262219356E-002 +/- 1.843808268003995E-004
E+PT2 = -209.569210127310 +/- 1.876208737890421E-004
E+rPT2 = -209.567518090339 +/- 1.843808268003995E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.257863549394
Vee = 230.244437297830
Vecp = 0.000000000000000E+000
T = 209.266620767195
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1045 -209.58294406
-0.1133 -209.58544327
-0.1254 -209.58622048
-0.1458 -209.58617918
-0.1794 -209.58507572
-0.2240 -209.58501036
-0.2753 -209.58518217
=========== ===================
* Number of unique alpha determinants 157705
* Number of unique beta determinants 157688
.. >>>>> [ RES MEM : 3.243847 GB ] [ VIRT MEM : 15.063919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 930.314816 s ] [ CPU TIME: 106762.791407 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) 4.499801702797413
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4712296177 0.004635 0.203E-02
1 -209.4804989458 0.005070 0.156E-03
2 -209.4806709626 0.005119 0.799E-05
3 -209.4806947059 0.005186 0.110E-05
4 -209.4806978032 0.005209 0.160E-06
5 -209.4806982604 0.005211 0.240E-07
6 -209.4806983291 0.005211 0.392E-08
7 -209.4806983395 0.005211 0.523E-09
8 -209.4806983410 0.005211 0.676E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.783085 GB ] [ VIRT MEM : 18.621288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 971.685225 s ] [ CPU TIME: 111353.500407 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.283039 GB ] [ VIRT MEM : 15.097836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 971.888806 s ] [ CPU TIME: 111372.942001 s ] <<<<< ..
* Energy of state 1 -209.4806983409713
* S^2 of state 1 0.5210582691362020E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.052723 GB ] [ VIRT MEM : 14.861465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 984.267549 s ] [ CPU TIME: 111583.211665 s ] <<<<< ..
* Number of generators 2621438
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.094433 GB ] [ VIRT MEM : 14.820278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 985.070363 s ] [ CPU TIME: 111674.556680 s ] <<<<< ..
* Number of selectors 2621438
* pt2_n_tasks_max 263
* PT2 Energy denominator -209.4806983409713
.. >>>>> [ RES MEM : 3.417698 GB ] [ VIRT MEM : 15.104393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 985.843167 s ] [ CPU TIME: 111770.534724 s ] <<<<< ..
* Number of generators 2621438
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.437336 GB ] [ VIRT MEM : 15.125881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 985.881811 s ] [ CPU TIME: 111775.480609 s ] <<<<< ..
* Number of selectors 2621438
* pt2_n_tasks_max 263
* Number of tasks 3028945
* Number of fragmented tasks 17353
* Number of threads for PT2 128
* Memory (Gb) 36.95198217131198
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.572095 0.226E-02 0.542486 0.140E-01 0.015947 0.390E-03 129.5644
4 -209.571542 0.166E-02 0.537757 0.108E-01 0.015895 0.273E-03 156.2564
5 -209.571978 0.134E-02 0.542256 0.957E-02 0.015923 0.208E-03 185.2244
6 -209.572277 0.111E-02 0.544452 0.792E-02 0.015969 0.174E-03 216.5657
7 -209.572300 0.947E-03 0.543842 0.671E-02 0.015994 0.152E-03 242.1339
8 -209.572400 0.802E-03 0.544471 0.569E-02 0.016012 0.129E-03 270.8934
9 -209.571914 0.865E-03 0.542153 0.554E-02 0.015911 0.154E-03 297.5698
10 -209.571354 0.940E-03 0.538938 0.582E-02 0.015811 0.167E-03 304.4181
11 -209.570915 0.960E-03 0.536332 0.589E-02 0.015740 0.168E-03 312.5477
12 -209.571187 0.917E-03 0.538108 0.566E-02 0.015787 0.160E-03 332.8680
13 -209.570723 0.966E-03 0.535380 0.590E-02 0.015709 0.167E-03 341.0926
14 -209.570846 0.879E-03 0.535048 0.541E-02 0.015761 0.158E-03 363.3912
15 -209.571336 0.958E-03 0.538087 0.591E-02 0.015840 0.167E-03 381.0408
16 -209.571139 0.913E-03 0.536891 0.560E-02 0.015804 0.160E-03 382.1505
17 -209.571196 0.858E-03 0.537467 0.529E-02 0.015807 0.150E-03 386.7675
18 -209.571201 0.809E-03 0.537836 0.500E-02 0.015799 0.141E-03 406.7484
19 -209.571388 0.794E-03 0.538963 0.491E-02 0.015835 0.139E-03 428.8405
20 -209.571072 0.818E-03 0.536806 0.514E-02 0.015787 0.141E-03 450.5684
21 -209.571141 0.781E-03 0.537600 0.495E-02 0.015789 0.134E-03 454.4867
22 -209.571753 0.968E-03 0.540751 0.570E-02 0.015909 0.176E-03 469.0172
23 -209.571947 0.955E-03 0.541805 0.558E-02 0.015945 0.175E-03 471.6908
24 -209.571857 0.918E-03 0.541351 0.536E-02 0.015928 0.168E-03 481.4659
25 -209.571863 0.880E-03 0.541320 0.514E-02 0.015930 0.161E-03 484.9121
26 -209.571689 0.863E-03 0.540209 0.506E-02 0.015900 0.158E-03 489.0748
27 -209.571635 0.832E-03 0.539679 0.490E-02 0.015898 0.152E-03 511.4296
28 -209.571618 0.795E-03 0.539425 0.470E-02 0.015898 0.145E-03 529.5558
29 -209.571715 0.773E-03 0.540035 0.457E-02 0.015912 0.140E-03 552.6420
30 -209.571634 0.751E-03 0.539617 0.444E-02 0.015897 0.136E-03 570.8591
31 -209.571385 0.769E-03 0.538168 0.453E-02 0.015852 0.139E-03 575.0267
32 -209.571342 0.745E-03 0.538078 0.439E-02 0.015841 0.135E-03 595.3659
33 -209.571149 0.740E-03 0.536819 0.436E-02 0.015811 0.134E-03 599.5432
34 -209.571227 0.722E-03 0.537169 0.424E-02 0.015827 0.131E-03 621.9099
35 -209.571086 0.715E-03 0.536282 0.422E-02 0.015805 0.129E-03 630.5912
36 -209.571107 0.703E-03 0.536256 0.415E-02 0.015812 0.127E-03 636.5214
37 -209.571099 0.684E-03 0.536267 0.404E-02 0.015810 0.124E-03 645.3315
38 -209.571154 0.668E-03 0.536755 0.396E-02 0.015815 0.120E-03 649.8871
39 -209.571139 0.651E-03 0.536465 0.387E-02 0.015819 0.117E-03 654.2464
40 -209.571023 0.645E-03 0.535697 0.385E-02 0.015802 0.115E-03 662.3926
41 -209.571028 0.636E-03 0.536161 0.382E-02 0.015791 0.114E-03 681.3317
42 -209.570971 0.624E-03 0.535858 0.374E-02 0.015779 0.112E-03 697.6426
43 -209.571030 0.612E-03 0.536383 0.369E-02 0.015786 0.110E-03 716.8083
45 -209.571228 0.599E-03 0.537595 0.362E-02 0.015819 0.107E-03 722.3292
46 -209.571094 0.601E-03 0.536733 0.365E-02 0.015797 0.107E-03 726.6717
47 -209.571007 0.594E-03 0.536181 0.361E-02 0.015784 0.105E-03 741.2983
48 -209.570951 0.586E-03 0.535976 0.357E-02 0.015770 0.104E-03 749.0578
49 -209.570957 0.574E-03 0.536108 0.350E-02 0.015769 0.101E-03 754.9190
50 -209.570819 0.579E-03 0.535221 0.354E-02 0.015748 0.102E-03 769.2954
51 -209.570781 0.569E-03 0.534955 0.348E-02 0.015743 0.998E-04 772.9940
52 -209.570685 0.566E-03 0.534281 0.348E-02 0.015729 0.988E-04 777.1955
53 -209.570583 0.565E-03 0.533642 0.347E-02 0.015712 0.984E-04 781.8939
54 -209.570528 0.548E-03 0.533314 0.337E-02 0.015702 0.958E-04 790.3577
55 -209.570589 0.542E-03 0.533602 0.332E-02 0.015714 0.948E-04 795.5208
56 -209.570553 0.533E-03 0.533441 0.326E-02 0.015707 0.934E-04 799.9208
57 -209.570586 0.525E-03 0.533647 0.321E-02 0.015713 0.919E-04 801.3733
58 -209.570612 0.516E-03 0.533864 0.316E-02 0.015716 0.904E-04 810.4765
59 -209.570659 0.509E-03 0.534280 0.313E-02 0.015720 0.889E-04 812.3929
60 -209.570597 0.505E-03 0.533961 0.310E-02 0.015708 0.882E-04 815.0664
61 -209.570570 0.492E-03 0.533842 0.302E-02 0.015702 0.856E-04 821.3685
62 -209.570504 0.488E-03 0.533348 0.302E-02 0.015694 0.847E-04 826.3721
63 -209.570474 0.481E-03 0.533067 0.298E-02 0.015691 0.834E-04 833.9334
65 -209.570381 0.473E-03 0.532420 0.293E-02 0.015678 0.818E-04 840.0625
67 -209.570327 0.466E-03 0.531985 0.290E-02 0.015673 0.805E-04 841.5312
68 -209.570287 0.461E-03 0.531619 0.288E-02 0.015670 0.793E-04 851.1893
69 -209.570341 0.453E-03 0.531982 0.283E-02 0.015679 0.776E-04 852.7590
70 -209.570376 0.447E-03 0.532199 0.280E-02 0.015684 0.767E-04 855.9252
71 -209.570343 0.442E-03 0.532007 0.277E-02 0.015678 0.758E-04 865.2164
73 -209.570340 0.433E-03 0.531940 0.271E-02 0.015680 0.743E-04 866.7885
74 -209.570353 0.428E-03 0.531969 0.267E-02 0.015683 0.733E-04 877.8784
76 -209.570331 0.421E-03 0.531679 0.264E-02 0.015683 0.722E-04 886.2690
77 -209.570379 0.419E-03 0.531992 0.262E-02 0.015691 0.717E-04 890.8081
78 -209.570501 0.427E-03 0.532753 0.266E-02 0.015710 0.731E-04 898.8552
79 -209.570655 0.449E-03 0.533608 0.276E-02 0.015739 0.777E-04 903.7769
80 -209.570626 0.444E-03 0.533369 0.274E-02 0.015737 0.767E-04 911.8227
81 -209.570610 0.439E-03 0.533207 0.271E-02 0.015736 0.758E-04 917.2080
83 -209.570596 0.429E-03 0.533125 0.266E-02 0.015733 0.740E-04 919.0636
84 -209.570620 0.424E-03 0.533268 0.263E-02 0.015737 0.733E-04 926.4426
85 -209.570654 0.421E-03 0.533459 0.261E-02 0.015743 0.727E-04 931.7108
87 -209.570956 0.463E-03 0.535360 0.288E-02 0.015792 0.790E-04 940.5445
88 -209.570997 0.459E-03 0.535629 0.286E-02 0.015799 0.784E-04 944.0239
89 -209.571005 0.454E-03 0.535694 0.283E-02 0.015800 0.775E-04 948.5828
90 -209.570974 0.450E-03 0.535572 0.280E-02 0.015793 0.769E-04 950.1002
91 -209.570944 0.446E-03 0.535419 0.277E-02 0.015787 0.763E-04 957.6421
92 -209.570980 0.446E-03 0.535686 0.277E-02 0.015792 0.762E-04 965.3052
95 -209.571086 0.439E-03 0.536301 0.272E-02 0.015810 0.751E-04 970.4101
96 -209.571058 0.435E-03 0.536140 0.270E-02 0.015805 0.745E-04 978.5218
97 -209.571038 0.431E-03 0.536116 0.267E-02 0.015799 0.740E-04 983.5410
98 -209.571046 0.427E-03 0.536132 0.264E-02 0.015801 0.732E-04 986.7362
99 -209.571013 0.424E-03 0.535908 0.263E-02 0.015796 0.727E-04 987.9081
100 -209.571049 0.421E-03 0.536074 0.261E-02 0.015804 0.723E-04 991.9242
101 -209.571047 0.419E-03 0.536078 0.260E-02 0.015803 0.717E-04 994.0770
102 -209.571082 0.416E-03 0.536351 0.259E-02 0.015807 0.711E-04 995.8655
103 -209.571052 0.414E-03 0.536133 0.257E-02 0.015803 0.706E-04 1003.5701
104 -209.571027 0.410E-03 0.536011 0.255E-02 0.015797 0.701E-04 1009.8527
105 -209.571019 0.406E-03 0.535908 0.253E-02 0.015797 0.694E-04 1014.0444
106 -209.571071 0.406E-03 0.536184 0.252E-02 0.015808 0.695E-04 1016.2040
109 -209.571121 0.398E-03 0.536316 0.246E-02 0.015820 0.682E-04 1024.7610
111 -209.571124 0.390E-03 0.536333 0.242E-02 0.015821 0.670E-04 1029.5177
112 -209.571083 0.389E-03 0.536078 0.241E-02 0.015814 0.668E-04 1030.7940
114 -209.571107 0.384E-03 0.536229 0.237E-02 0.015818 0.659E-04 1039.1303
115 -209.571160 0.384E-03 0.536541 0.237E-02 0.015827 0.660E-04 1040.6284
117 -209.571100 0.380E-03 0.536128 0.234E-02 0.015818 0.653E-04 1042.1205
118 -209.571158 0.381E-03 0.536447 0.234E-02 0.015829 0.657E-04 1044.5370
120 -209.571138 0.377E-03 0.536320 0.231E-02 0.015826 0.651E-04 1046.8774
121 -209.571128 0.374E-03 0.536267 0.229E-02 0.015824 0.646E-04 1048.6480
122 -209.571112 0.372E-03 0.536096 0.228E-02 0.015823 0.641E-04 1054.7275
123 -209.571085 0.369E-03 0.535912 0.227E-02 0.015819 0.637E-04 1058.1327
124 -209.571110 0.367E-03 0.536086 0.226E-02 0.015822 0.632E-04 1059.7080
125 -209.571108 0.364E-03 0.536063 0.224E-02 0.015823 0.627E-04 1067.3430
126 -209.571098 0.358E-03 0.535957 0.220E-02 0.015822 0.615E-04 1071.6935
128 -209.571059 0.353E-03 0.535730 0.218E-02 0.015815 0.608E-04 1073.0929
129 -209.571073 0.351E-03 0.535831 0.216E-02 0.015817 0.603E-04 1076.4251
131 -209.571094 0.346E-03 0.535956 0.213E-02 0.015821 0.595E-04 1082.4738
134 -209.571098 0.335E-03 0.535950 0.206E-02 0.015822 0.577E-04 1085.7983
136 -209.571055 0.332E-03 0.535718 0.204E-02 0.015814 0.572E-04 1088.0252
137 -209.571052 0.329E-03 0.535691 0.203E-02 0.015814 0.568E-04 1096.4069
138 -209.571043 0.327E-03 0.535650 0.201E-02 0.015811 0.564E-04 1099.4654
142 -209.571096 0.323E-03 0.536001 0.199E-02 0.015820 0.556E-04 1107.1228
143 -209.571081 0.321E-03 0.535948 0.199E-02 0.015816 0.552E-04 1113.1442
147 -209.571044 0.320E-03 0.535695 0.199E-02 0.015810 0.548E-04 1123.3483
149 -209.570984 0.319E-03 0.535296 0.198E-02 0.015801 0.545E-04 1124.8972
150 -209.570928 0.321E-03 0.534974 0.199E-02 0.015792 0.550E-04 1128.0920
152 -209.570915 0.321E-03 0.534874 0.199E-02 0.015791 0.549E-04 1134.3587
153 -209.570867 0.322E-03 0.534608 0.199E-02 0.015782 0.552E-04 1138.8472
154 -209.570865 0.320E-03 0.534624 0.198E-02 0.015781 0.549E-04 1141.8196
156 -209.570892 0.317E-03 0.534797 0.196E-02 0.015785 0.543E-04 1149.1675
157 -209.570867 0.316E-03 0.534607 0.196E-02 0.015782 0.540E-04 1151.4691
158 -209.570841 0.315E-03 0.534447 0.195E-02 0.015778 0.539E-04 1152.8382
159 -209.570832 0.313E-03 0.534387 0.194E-02 0.015776 0.536E-04 1155.3840
161 -209.570806 0.306E-03 0.534229 0.189E-02 0.015772 0.526E-04 1160.5700
163 -209.570806 0.305E-03 0.534319 0.189E-02 0.015770 0.523E-04 1167.1641
165 -209.570789 0.302E-03 0.534221 0.187E-02 0.015767 0.517E-04 1169.3064
168 -209.570798 0.297E-03 0.534331 0.184E-02 0.015767 0.509E-04 1174.0366
169 -209.570773 0.297E-03 0.534151 0.184E-02 0.015763 0.507E-04 1179.6847
170 -209.570772 0.295E-03 0.534148 0.183E-02 0.015763 0.504E-04 1182.8812
172 -209.570782 0.295E-03 0.534216 0.183E-02 0.015764 0.504E-04 1190.2531
173 -209.570739 0.296E-03 0.533948 0.184E-02 0.015757 0.506E-04 1191.2866
174 -209.570723 0.295E-03 0.533871 0.183E-02 0.015754 0.504E-04 1195.6164
176 -209.570689 0.292E-03 0.533668 0.181E-02 0.015748 0.501E-04 1201.7905
177 -209.570687 0.291E-03 0.533664 0.180E-02 0.015747 0.498E-04 1203.9951
180 -209.570670 0.285E-03 0.533488 0.176E-02 0.015746 0.491E-04 1206.0228
181 -209.570696 0.285E-03 0.533693 0.177E-02 0.015750 0.489E-04 1208.9928
183 -209.570712 0.284E-03 0.533780 0.176E-02 0.015753 0.488E-04 1210.0427
184 -209.570690 0.283E-03 0.533643 0.175E-02 0.015749 0.487E-04 1213.7415
185 -209.570693 0.282E-03 0.533640 0.175E-02 0.015750 0.484E-04 1215.6836
186 -209.570669 0.281E-03 0.533495 0.174E-02 0.015746 0.483E-04 1218.8680
188 -209.570648 0.277E-03 0.533288 0.171E-02 0.015745 0.479E-04 1223.1890
190 -209.570624 0.276E-03 0.533190 0.170E-02 0.015740 0.477E-04 1229.2377
191 -209.570625 0.275E-03 0.533170 0.169E-02 0.015740 0.475E-04 1232.0005
192 -209.570621 0.273E-03 0.533140 0.168E-02 0.015740 0.472E-04 1233.2793
193 -209.570643 0.273E-03 0.533266 0.168E-02 0.015744 0.471E-04 1237.4401
195 -209.570658 0.272E-03 0.533426 0.167E-02 0.015744 0.470E-04 1241.1716
196 -209.570650 0.271E-03 0.533374 0.166E-02 0.015743 0.468E-04 1243.3621
197 -209.570629 0.270E-03 0.533239 0.166E-02 0.015739 0.467E-04 1246.8173
199 -209.570644 0.269E-03 0.533304 0.165E-02 0.015743 0.465E-04 1250.0246
201 -209.570651 0.267E-03 0.533337 0.164E-02 0.015744 0.462E-04 1251.1779
203 -209.570639 0.266E-03 0.533273 0.163E-02 0.015741 0.460E-04 1254.6493
204 -209.570675 0.267E-03 0.533450 0.163E-02 0.015749 0.463E-04 1257.7099
207 -209.570657 0.264E-03 0.533305 0.161E-02 0.015747 0.459E-04 1264.3427
210 -209.570615 0.262E-03 0.533067 0.160E-02 0.015739 0.455E-04 1265.4820
213 -209.570619 0.259E-03 0.533077 0.157E-02 0.015740 0.451E-04 1267.9079
215 -209.570603 0.257E-03 0.532979 0.156E-02 0.015737 0.447E-04 1273.5390
216 -209.570618 0.256E-03 0.533084 0.156E-02 0.015740 0.445E-04 1277.0041
217 -209.570606 0.255E-03 0.533019 0.155E-02 0.015737 0.444E-04 1279.5352
218 -209.570589 0.254E-03 0.532914 0.155E-02 0.015735 0.443E-04 1281.6961
220 -209.570556 0.253E-03 0.532714 0.154E-02 0.015729 0.441E-04 1284.2488
221 -209.570551 0.251E-03 0.532673 0.153E-02 0.015729 0.437E-04 1288.4776
224 -209.570500 0.250E-03 0.532405 0.152E-02 0.015719 0.435E-04 1293.3496
226 -209.570517 0.248E-03 0.532486 0.151E-02 0.015723 0.433E-04 1295.3728
227 -209.570516 0.247E-03 0.532496 0.150E-02 0.015722 0.431E-04 1297.7548
228 -209.570538 0.247E-03 0.532637 0.150E-02 0.015725 0.430E-04 1300.6340
229 -209.570542 0.246E-03 0.532645 0.149E-02 0.015726 0.429E-04 1302.4935
230 -209.570538 0.244E-03 0.532632 0.149E-02 0.015725 0.427E-04 1305.9944
231 -209.570558 0.244E-03 0.532778 0.149E-02 0.015728 0.426E-04 1309.0237
232 -209.570590 0.245E-03 0.532956 0.149E-02 0.015734 0.428E-04 1310.9418
233 -209.570601 0.245E-03 0.533027 0.149E-02 0.015736 0.427E-04 1312.0150
234 -209.570633 0.243E-03 0.533215 0.147E-02 0.015741 0.426E-04 1314.6118
235 -209.570621 0.242E-03 0.533140 0.146E-02 0.015739 0.424E-04 1315.7760
237 -209.570599 0.241E-03 0.533040 0.145E-02 0.015734 0.422E-04 1319.3048
239 -209.570595 0.240E-03 0.533013 0.145E-02 0.015734 0.421E-04 1321.9857
242 -209.570568 0.238E-03 0.532886 0.144E-02 0.015728 0.417E-04 1325.4881
244 -209.570549 0.237E-03 0.532784 0.143E-02 0.015725 0.415E-04 1329.5752
247 -209.570559 0.234E-03 0.532808 0.141E-02 0.015727 0.410E-04 1334.7917
250 -209.570527 0.233E-03 0.532627 0.141E-02 0.015722 0.408E-04 1337.9909
251 -209.570535 0.232E-03 0.532667 0.140E-02 0.015723 0.407E-04 1347.6453
255 -209.570535 0.230E-03 0.532675 0.139E-02 0.015723 0.403E-04 1348.6988
257 -209.570513 0.229E-03 0.532560 0.138E-02 0.015719 0.401E-04 1351.2387
258 -209.570522 0.228E-03 0.532600 0.137E-02 0.015721 0.400E-04 1353.9541
259 -209.570533 0.228E-03 0.532650 0.137E-02 0.015723 0.399E-04 1357.5387
260 -209.570519 0.227E-03 0.532578 0.137E-02 0.015720 0.398E-04 1359.7124
263 -209.570518 0.225E-03 0.532564 0.135E-02 0.015721 0.396E-04 1363.5747
264 -209.570520 0.224E-03 0.532593 0.135E-02 0.015721 0.395E-04 1365.9719
265 -209.570520 0.223E-03 0.532602 0.134E-02 0.015720 0.393E-04 1367.7057
266 -209.570511 0.223E-03 0.532557 0.134E-02 0.015719 0.392E-04 1369.6103
268 -209.570502 0.220E-03 0.532499 0.132E-02 0.015717 0.388E-04 1373.3035
270 -209.570513 0.219E-03 0.532583 0.132E-02 0.015718 0.385E-04 1377.3925
272 -209.570534 0.218E-03 0.532695 0.131E-02 0.015722 0.383E-04 1380.6879
275 -209.570531 0.219E-03 0.532681 0.132E-02 0.015722 0.384E-04 1383.2242
276 -209.570526 0.218E-03 0.532673 0.131E-02 0.015720 0.383E-04 1387.1552
277 -209.570523 0.217E-03 0.532655 0.131E-02 0.015720 0.382E-04 1390.2445
279 -209.570511 0.216E-03 0.532588 0.130E-02 0.015718 0.380E-04 1391.9595
281 -209.570510 0.216E-03 0.532587 0.130E-02 0.015717 0.380E-04 1396.9287
284 -209.570539 0.215E-03 0.532747 0.129E-02 0.015723 0.377E-04 1398.5780
286 -209.570537 0.215E-03 0.532716 0.129E-02 0.015723 0.377E-04 1399.9550
287 -209.570556 0.215E-03 0.532810 0.129E-02 0.015727 0.378E-04 1402.3975
288 -209.570562 0.214E-03 0.532872 0.129E-02 0.015727 0.377E-04 1404.6800
289 -209.570561 0.214E-03 0.532861 0.128E-02 0.015727 0.375E-04 1406.1632
291 -209.570558 0.213E-03 0.532834 0.128E-02 0.015727 0.373E-04 1407.6897
292 -209.570559 0.212E-03 0.532863 0.128E-02 0.015726 0.372E-04 1409.9896
293 -209.570576 0.211E-03 0.532929 0.127E-02 0.015730 0.370E-04 1413.6066
294 -209.570570 0.211E-03 0.532880 0.127E-02 0.015730 0.369E-04 1416.0515
296 -209.570548 0.210E-03 0.532744 0.127E-02 0.015726 0.368E-04 1418.6834
297 -209.570547 0.209E-03 0.532737 0.126E-02 0.015726 0.367E-04 1422.1178
299 -209.570549 0.209E-03 0.532722 0.126E-02 0.015727 0.365E-04 1424.0474
302 -209.570535 0.207E-03 0.532624 0.125E-02 0.015725 0.362E-04 1427.0081
303 -209.570530 0.206E-03 0.532579 0.124E-02 0.015724 0.361E-04 1429.5858
305 -209.570547 0.205E-03 0.532671 0.124E-02 0.015727 0.360E-04 1433.2384
307 -209.570527 0.205E-03 0.532556 0.123E-02 0.015724 0.358E-04 1437.1756
310 -209.570531 0.204E-03 0.532646 0.123E-02 0.015723 0.357E-04 1440.3988
311 -209.570529 0.203E-03 0.532652 0.122E-02 0.015722 0.356E-04 1442.7197
312 -209.570533 0.202E-03 0.532681 0.122E-02 0.015722 0.355E-04 1446.9542
313 -209.570540 0.202E-03 0.532730 0.122E-02 0.015723 0.354E-04 1449.6369
317 -209.570522 0.200E-03 0.532637 0.120E-02 0.015720 0.351E-04 1453.9037
320 -209.570502 0.199E-03 0.532517 0.120E-02 0.015717 0.349E-04 1456.0870
321 -209.570501 0.198E-03 0.532503 0.119E-02 0.015716 0.347E-04 1458.2065
322 -209.570486 0.198E-03 0.532439 0.119E-02 0.015713 0.348E-04 1460.5247
324 -209.570470 0.197E-03 0.532362 0.119E-02 0.015710 0.347E-04 1462.4579
325 -209.570473 0.197E-03 0.532408 0.118E-02 0.015710 0.345E-04 1463.9679
328 -209.570485 0.195E-03 0.532515 0.117E-02 0.015711 0.345E-04 1467.8611
329 -209.570476 0.195E-03 0.532507 0.117E-02 0.015709 0.344E-04 1469.6603
330 -209.570467 0.195E-03 0.532451 0.117E-02 0.015707 0.344E-04 1471.1711
331 -209.570475 0.194E-03 0.532476 0.116E-02 0.015709 0.343E-04 1473.6466
335 -209.570516 0.193E-03 0.532743 0.116E-02 0.015715 0.341E-04 1476.4267
337 -209.570543 0.193E-03 0.532910 0.116E-02 0.015720 0.341E-04 1479.8282
342 -209.570524 0.191E-03 0.532817 0.114E-02 0.015716 0.338E-04 1481.4144
343 -209.570518 0.190E-03 0.532782 0.114E-02 0.015715 0.337E-04 1482.6734
344 -209.570525 0.190E-03 0.532839 0.114E-02 0.015716 0.336E-04 1484.7041
346 -209.570531 0.189E-03 0.532887 0.113E-02 0.015716 0.334E-04 1487.4202
347 -209.570526 0.189E-03 0.532853 0.113E-02 0.015716 0.333E-04 1489.4331
350 -209.570518 0.187E-03 0.532802 0.112E-02 0.015714 0.331E-04 1493.2802
351 -209.570510 0.187E-03 0.532735 0.112E-02 0.015713 0.330E-04 1495.1945
353 -209.570510 0.186E-03 0.532737 0.111E-02 0.015713 0.329E-04 1498.2148
356 -209.570505 0.185E-03 0.532701 0.111E-02 0.015712 0.327E-04 1500.6991
358 -209.570481 0.184E-03 0.532630 0.110E-02 0.015707 0.325E-04 1502.8476
360 -209.570496 0.185E-03 0.532691 0.110E-02 0.015710 0.326E-04 1506.8957
361 -209.570491 0.184E-03 0.532670 0.110E-02 0.015709 0.325E-04 1508.7383
363 -209.570489 0.183E-03 0.532680 0.110E-02 0.015708 0.324E-04 1511.3377
364 -209.570481 0.183E-03 0.532637 0.109E-02 0.015706 0.323E-04 1514.3743
367 -209.570464 0.183E-03 0.532555 0.109E-02 0.015703 0.323E-04 1516.1259
371 -209.570430 0.182E-03 0.532368 0.109E-02 0.015696 0.321E-04 1523.4989
373 -209.570424 0.182E-03 0.532355 0.109E-02 0.015695 0.321E-04 1524.6514
374 -209.570441 0.182E-03 0.532441 0.109E-02 0.015698 0.321E-04 1529.1021
379 -209.570447 0.180E-03 0.532489 0.107E-02 0.015699 0.317E-04 1533.7578
380 -209.570452 0.179E-03 0.532523 0.107E-02 0.015700 0.317E-04 1536.9278
381 -209.570441 0.179E-03 0.532448 0.107E-02 0.015698 0.316E-04 1541.9618
387 -209.570460 0.178E-03 0.532544 0.106E-02 0.015701 0.315E-04 1543.7923
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.570087300298365E-002
-------
.. >>>>> [ RES MEM : 4.407246 GB ] [ VIRT MEM : 16.063309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2541.279306 s ] [ CPU TIME: 309286.006952 s ] <<<<< ..
* Number of generators 2621438
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.446209 GB ] [ VIRT MEM : 16.106285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2541.338411 s ] [ CPU TIME: 309293.572340 s ] <<<<< ..
* Number of selectors 2621438
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8806506976552556
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.48069834
# PT2 -0.08976052 0.00017765
# rPT2 -0.08837298 0.00017491
#
# E+PT2 -209.57045886 0.00017765
# E+rPT2 -209.56907132 0.00017491
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.210582691362020E-003
E = -209.480698340971
Variance = 0.532552049883012 +/- 1.060633581602081E-003
PT norm = 0.125303124474147 +/- 1.253218261933295E-004
PT2 = -8.976051520198898E-002 +/- 1.776514725995697E-004
rPT2 = -8.837298223108379E-002 +/- 1.749053065932019E-004
E+PT2 = -209.570458856173 +/- 1.776514725995697E-004
E+rPT2 = -209.569071323202 +/- 1.749053065932019E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.264970752789
Vee = 230.222175101445
Vecp = 0.000000000000000E+000
T = 209.286521443721
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0963 -209.58641249
-0.1045 -209.58473056
-0.1133 -209.58549996
-0.1254 -209.58600340
-0.1458 -209.58606156
-0.1794 -209.58519872
-0.2240 -209.58509996
=========== ===================
* Number of unique alpha determinants 254006
* Number of unique beta determinants 254019
.. >>>>> [ RES MEM : 5.239002 GB ] [ VIRT MEM : 17.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2557.616731 s ] [ CPU TIME: 311111.514828 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) 8.677222535014153
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4806983410 0.005211 0.201E-02
1 -209.4902650090 0.005481 0.224E-03
2 -209.4904540788 0.005536 0.109E-04
3 -209.4904828834 0.005586 0.103E-05
4 -209.4904858854 0.005607 0.166E-06
5 -209.4904863600 0.005606 0.250E-07
6 -209.4904864324 0.005604 0.447E-08
7 -209.4904864451 0.005603 0.807E-09
8 -209.4904864474 0.005602 0.140E-09
9 -209.4904864478 0.005602 0.237E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.019135 GB ] [ VIRT MEM : 24.110180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2667.885773 s ] [ CPU TIME: 323321.701743 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.784714 GB ] [ VIRT MEM : 17.063290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2668.327872 s ] [ CPU TIME: 323336.908977 s ] <<<<< ..
* Energy of state 1 -209.4904864478360
* S^2 of state 1 0.5601584348250005E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.768520 GB ] [ VIRT MEM : 17.063290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2693.856287 s ] [ CPU TIME: 323684.429872 s ] <<<<< ..
* Number of generators 5242876
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.882488 GB ] [ VIRT MEM : 17.173759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2695.437700 s ] [ CPU TIME: 323831.910530 s ] <<<<< ..
* Number of selectors 5242876
* pt2_n_tasks_max 525
* PT2 Energy denominator -209.4904864478360
.. >>>>> [ RES MEM : 5.549931 GB ] [ VIRT MEM : 17.876717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2697.269909 s ] [ CPU TIME: 324058.035782 s ] <<<<< ..
* Number of generators 5242876
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.551033 GB ] [ VIRT MEM : 17.876717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2697.346914 s ] [ CPU TIME: 324062.234966 s ] <<<<< ..
* Number of selectors 5242876
* pt2_n_tasks_max 525
* Number of tasks 5909689
* Number of fragmented tasks 17669
* Number of threads for PT2 128
* Memory (Gb) 37.25519716188312
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.575843 0.220E-02 0.517863 0.135E-01 0.014587 0.404E-03 302.7876
4 -209.574963 0.174E-02 0.515044 0.940E-02 0.014375 0.354E-03 380.3685
5 -209.572768 0.269E-02 0.500309 0.173E-01 0.014041 0.445E-03 450.1929
6 -209.571905 0.236E-02 0.496135 0.147E-01 0.013865 0.404E-03 522.8301
7 -209.571618 0.199E-02 0.494587 0.124E-01 0.013811 0.341E-03 583.9749
8 -209.570986 0.183E-02 0.490945 0.112E-01 0.013695 0.317E-03 648.6936
9 -209.570638 0.165E-02 0.489208 0.100E-01 0.013624 0.289E-03 716.4527
10 -209.570452 0.148E-02 0.488777 0.895E-02 0.013575 0.262E-03 731.7239
11 -209.570472 0.134E-02 0.487909 0.812E-02 0.013604 0.238E-03 743.3743
12 -209.570192 0.125E-02 0.486445 0.754E-02 0.013552 0.223E-03 788.8353
13 -209.570697 0.127E-02 0.489613 0.767E-02 0.013636 0.224E-03 812.9507
14 -209.570780 0.117E-02 0.489741 0.709E-02 0.013658 0.208E-03 872.5364
15 -209.570648 0.110E-02 0.488878 0.662E-02 0.013637 0.195E-03 910.9080
17 -209.570769 0.971E-03 0.489583 0.586E-02 0.013654 0.173E-03 929.8492
18 -209.570708 0.917E-03 0.489205 0.553E-02 0.013643 0.163E-03 960.8286
19 -209.570472 0.894E-03 0.488109 0.532E-02 0.013595 0.161E-03 1019.7439
20 -209.570757 0.896E-03 0.489477 0.523E-02 0.013651 0.163E-03 1068.4140
21 -209.570754 0.851E-03 0.489570 0.498E-02 0.013648 0.155E-03 1077.3236
22 -209.570848 0.817E-03 0.489945 0.476E-02 0.013669 0.149E-03 1107.2198
23 -209.570762 0.788E-03 0.489419 0.459E-02 0.013654 0.144E-03 1127.5469
24 -209.570936 0.774E-03 0.490495 0.453E-02 0.013682 0.141E-03 1162.2129
25 -209.571351 0.853E-03 0.492992 0.502E-02 0.013754 0.153E-03 1185.5012
26 -209.571556 0.845E-03 0.493943 0.492E-02 0.013796 0.153E-03 1188.1197
27 -209.571465 0.818E-03 0.493521 0.475E-02 0.013778 0.148E-03 1238.4339
28 -209.571343 0.801E-03 0.492958 0.463E-02 0.013753 0.146E-03 1286.7673
29 -209.571521 0.793E-03 0.493933 0.457E-02 0.013784 0.144E-03 1341.1110
30 -209.571412 0.774E-03 0.493284 0.446E-02 0.013766 0.141E-03 1376.3080
31 -209.571265 0.763E-03 0.492311 0.443E-02 0.013744 0.138E-03 1390.4576
32 -209.571194 0.742E-03 0.491679 0.433E-02 0.013737 0.133E-03 1440.1467
33 -209.571155 0.722E-03 0.491518 0.423E-02 0.013729 0.129E-03 1455.8152
34 -209.571097 0.703E-03 0.490945 0.414E-02 0.013725 0.126E-03 1508.4876
35 -209.571152 0.685E-03 0.491245 0.403E-02 0.013735 0.122E-03 1528.7104
36 -209.571189 0.666E-03 0.491311 0.392E-02 0.013746 0.119E-03 1546.5988
37 -209.571180 0.647E-03 0.491123 0.381E-02 0.013748 0.116E-03 1560.5718
38 -209.571019 0.650E-03 0.490103 0.385E-02 0.013721 0.116E-03 1569.0126
39 -209.571239 0.671E-03 0.491238 0.392E-02 0.013764 0.120E-03 1591.2612
40 -209.571491 0.701E-03 0.492470 0.402E-02 0.013813 0.127E-03 1611.0226
41 -209.571529 0.684E-03 0.492493 0.391E-02 0.013826 0.125E-03 1653.1196
42 -209.571568 0.668E-03 0.492660 0.382E-02 0.013834 0.122E-03 1692.4775
43 -209.571607 0.654E-03 0.492839 0.373E-02 0.013843 0.119E-03 1728.9100
44 -209.571808 0.670E-03 0.493808 0.378E-02 0.013883 0.123E-03 1739.2465
45 -209.571781 0.655E-03 0.493717 0.371E-02 0.013876 0.120E-03 1761.2937
46 -209.571858 0.645E-03 0.494235 0.366E-02 0.013889 0.118E-03 1767.1502
47 -209.572060 0.663E-03 0.495578 0.383E-02 0.013920 0.120E-03 1807.7644
48 -209.572054 0.648E-03 0.495533 0.373E-02 0.013919 0.117E-03 1819.9161
49 -209.572031 0.635E-03 0.495397 0.365E-02 0.013916 0.115E-03 1834.9242
50 -209.572151 0.633E-03 0.496181 0.367E-02 0.013935 0.114E-03 1861.7691
51 -209.572194 0.622E-03 0.496401 0.360E-02 0.013944 0.112E-03 1880.2344
52 -209.572163 0.608E-03 0.496077 0.351E-02 0.013941 0.110E-03 1899.8938
53 -209.572327 0.618E-03 0.497167 0.361E-02 0.013966 0.111E-03 1907.7533
54 -209.572414 0.613E-03 0.497837 0.361E-02 0.013977 0.109E-03 1925.1697
55 -209.572531 0.613E-03 0.498395 0.359E-02 0.014002 0.110E-03 1939.6457
56 -209.572498 0.603E-03 0.498227 0.352E-02 0.013994 0.108E-03 1944.3672
57 -209.572527 0.591E-03 0.498328 0.344E-02 0.014000 0.107E-03 1945.8612
58 -209.572534 0.581E-03 0.498329 0.338E-02 0.014003 0.105E-03 1972.6756
59 -209.572510 0.571E-03 0.498084 0.333E-02 0.014002 0.103E-03 1975.7391
60 -209.572513 0.562E-03 0.498130 0.328E-02 0.014001 0.101E-03 1983.4711
61 -209.572434 0.558E-03 0.497718 0.325E-02 0.013986 0.101E-03 2004.2984
62 -209.572467 0.550E-03 0.497909 0.320E-02 0.013991 0.992E-04 2013.8685
63 -209.572450 0.540E-03 0.497875 0.314E-02 0.013986 0.976E-04 2034.6982
64 -209.572497 0.534E-03 0.498082 0.310E-02 0.013997 0.966E-04 2038.0063
65 -209.572417 0.532E-03 0.497592 0.309E-02 0.013983 0.960E-04 2047.5863
66 -209.572570 0.546E-03 0.498410 0.315E-02 0.014012 0.988E-04 2051.6241
67 -209.572602 0.538E-03 0.498433 0.310E-02 0.014022 0.978E-04 2063.4853
68 -209.572618 0.531E-03 0.498514 0.306E-02 0.014025 0.964E-04 2076.0359
69 -209.572532 0.530E-03 0.497934 0.307E-02 0.014011 0.959E-04 2092.3368
70 -209.572530 0.521E-03 0.497973 0.303E-02 0.014010 0.940E-04 2094.2302
71 -209.572485 0.516E-03 0.497697 0.300E-02 0.014003 0.930E-04 2113.3646
72 -209.572523 0.510E-03 0.497938 0.296E-02 0.014009 0.919E-04 2124.4008
73 -209.572549 0.503E-03 0.498030 0.292E-02 0.014014 0.908E-04 2128.2774
74 -209.572531 0.497E-03 0.497881 0.289E-02 0.014012 0.893E-04 2156.5789
75 -209.572549 0.490E-03 0.497987 0.286E-02 0.014015 0.881E-04 2163.6033
76 -209.572524 0.484E-03 0.497839 0.282E-02 0.014011 0.871E-04 2168.0096
77 -209.572518 0.478E-03 0.497786 0.279E-02 0.014011 0.859E-04 2184.9915
78 -209.572572 0.475E-03 0.498151 0.277E-02 0.014019 0.852E-04 2198.7974
79 -209.572570 0.469E-03 0.498139 0.274E-02 0.014018 0.841E-04 2203.1379
80 -209.572475 0.473E-03 0.497469 0.279E-02 0.014005 0.841E-04 2223.5950
82 -209.572444 0.465E-03 0.497245 0.274E-02 0.013999 0.826E-04 2243.8168
83 -209.572390 0.462E-03 0.496849 0.274E-02 0.013991 0.820E-04 2247.6434
84 -209.572332 0.460E-03 0.496496 0.273E-02 0.013982 0.816E-04 2261.7944
85 -209.572336 0.455E-03 0.496546 0.270E-02 0.013982 0.806E-04 2267.8066
86 -209.572437 0.461E-03 0.497221 0.275E-02 0.013998 0.812E-04 2284.9565
87 -209.572486 0.459E-03 0.497520 0.274E-02 0.014005 0.806E-04 2302.9639
88 -209.572411 0.460E-03 0.497081 0.274E-02 0.013992 0.808E-04 2307.7010
89 -209.572324 0.463E-03 0.496511 0.277E-02 0.013978 0.811E-04 2319.0709
90 -209.572380 0.461E-03 0.496885 0.277E-02 0.013986 0.806E-04 2326.3608
91 -209.572350 0.457E-03 0.496709 0.274E-02 0.013981 0.799E-04 2349.3415
92 -209.572343 0.452E-03 0.496662 0.271E-02 0.013980 0.790E-04 2352.2617
93 -209.572304 0.447E-03 0.496483 0.268E-02 0.013972 0.782E-04 2368.6336
95 -209.572265 0.443E-03 0.496193 0.266E-02 0.013966 0.773E-04 2385.3716
96 -209.572320 0.442E-03 0.496524 0.265E-02 0.013975 0.770E-04 2390.4374
97 -209.572331 0.437E-03 0.496519 0.262E-02 0.013979 0.763E-04 2406.5811
98 -209.572328 0.433E-03 0.496631 0.260E-02 0.013975 0.757E-04 2408.6584
100 -209.572309 0.426E-03 0.496482 0.256E-02 0.013972 0.744E-04 2429.1324
101 -209.572323 0.424E-03 0.496658 0.256E-02 0.013972 0.740E-04 2433.0638
103 -209.572335 0.416E-03 0.496786 0.251E-02 0.013973 0.725E-04 2446.0257
104 -209.572279 0.416E-03 0.496407 0.251E-02 0.013964 0.724E-04 2455.7706
105 -209.572256 0.412E-03 0.496236 0.249E-02 0.013961 0.717E-04 2462.6582
106 -209.572254 0.408E-03 0.496085 0.247E-02 0.013965 0.711E-04 2464.4101
107 -209.572272 0.405E-03 0.496212 0.245E-02 0.013968 0.705E-04 2472.4339
109 -209.572336 0.400E-03 0.496701 0.243E-02 0.013975 0.696E-04 2482.8250
110 -209.572354 0.397E-03 0.496872 0.242E-02 0.013977 0.690E-04 2484.5947
111 -209.572357 0.394E-03 0.496957 0.240E-02 0.013975 0.684E-04 2500.0199
112 -209.572328 0.392E-03 0.496851 0.239E-02 0.013969 0.681E-04 2504.0020
113 -209.572276 0.392E-03 0.496539 0.239E-02 0.013960 0.680E-04 2511.4810
114 -209.572298 0.390E-03 0.496645 0.237E-02 0.013964 0.676E-04 2516.7014
115 -209.572291 0.386E-03 0.496641 0.235E-02 0.013962 0.670E-04 2530.8501
116 -209.572354 0.388E-03 0.497013 0.236E-02 0.013973 0.673E-04 2533.0708
117 -209.572287 0.390E-03 0.496505 0.239E-02 0.013965 0.672E-04 2534.6283
118 -209.572288 0.387E-03 0.496518 0.237E-02 0.013965 0.667E-04 2538.3016
119 -209.572279 0.384E-03 0.496475 0.235E-02 0.013963 0.661E-04 2539.7918
120 -209.572276 0.381E-03 0.496492 0.233E-02 0.013961 0.656E-04 2558.1577
121 -209.572286 0.378E-03 0.496602 0.232E-02 0.013962 0.651E-04 2559.5152
122 -209.572253 0.376E-03 0.496339 0.231E-02 0.013958 0.646E-04 2564.5037
123 -209.572225 0.374E-03 0.496171 0.230E-02 0.013953 0.643E-04 2571.8787
124 -209.572202 0.367E-03 0.495938 0.226E-02 0.013952 0.633E-04 2590.4475
125 -209.572237 0.366E-03 0.496159 0.225E-02 0.013958 0.630E-04 2591.9669
126 -209.572244 0.363E-03 0.496230 0.223E-02 0.013958 0.625E-04 2613.6583
127 -209.572227 0.361E-03 0.496121 0.222E-02 0.013955 0.621E-04 2618.3964
129 -209.572210 0.355E-03 0.496065 0.218E-02 0.013951 0.612E-04 2623.8995
131 -209.572227 0.352E-03 0.496044 0.216E-02 0.013958 0.608E-04 2641.2271
132 -209.572225 0.349E-03 0.496020 0.215E-02 0.013957 0.603E-04 2646.2945
135 -209.572257 0.349E-03 0.496319 0.215E-02 0.013960 0.601E-04 2650.8568
136 -209.572273 0.346E-03 0.496472 0.214E-02 0.013961 0.597E-04 2667.8332
137 -209.572271 0.344E-03 0.496468 0.212E-02 0.013960 0.592E-04 2674.4972
138 -209.572266 0.344E-03 0.496464 0.211E-02 0.013959 0.593E-04 2679.8610
139 -209.572304 0.343E-03 0.496686 0.211E-02 0.013965 0.593E-04 2693.9940
141 -209.572284 0.339E-03 0.496576 0.208E-02 0.013961 0.585E-04 2700.9221
143 -209.572298 0.335E-03 0.496628 0.206E-02 0.013965 0.578E-04 2719.9487
144 -209.572258 0.335E-03 0.496375 0.206E-02 0.013958 0.577E-04 2724.9999
145 -209.572280 0.333E-03 0.496475 0.205E-02 0.013963 0.575E-04 2728.0375
147 -209.572211 0.332E-03 0.496176 0.204E-02 0.013948 0.575E-04 2749.5122
148 -209.572200 0.330E-03 0.496055 0.203E-02 0.013948 0.571E-04 2752.0216
149 -209.572192 0.328E-03 0.496003 0.201E-02 0.013946 0.567E-04 2755.0615
150 -209.572150 0.329E-03 0.495750 0.202E-02 0.013939 0.568E-04 2758.3701
151 -209.572124 0.327E-03 0.495598 0.201E-02 0.013935 0.566E-04 2769.9088
152 -209.572140 0.326E-03 0.495751 0.200E-02 0.013936 0.563E-04 2781.7651
153 -209.572143 0.324E-03 0.495813 0.199E-02 0.013935 0.559E-04 2786.1430
154 -209.572184 0.324E-03 0.496070 0.199E-02 0.013942 0.560E-04 2801.0993
155 -209.572149 0.325E-03 0.495823 0.200E-02 0.013938 0.562E-04 2809.1152
156 -209.572104 0.326E-03 0.495520 0.201E-02 0.013931 0.562E-04 2813.3766
157 -209.572101 0.324E-03 0.495486 0.200E-02 0.013931 0.559E-04 2824.1660
158 -209.572124 0.323E-03 0.495646 0.199E-02 0.013934 0.556E-04 2832.1492
159 -209.572153 0.322E-03 0.495877 0.199E-02 0.013937 0.554E-04 2836.6359
160 -209.572155 0.320E-03 0.495939 0.198E-02 0.013936 0.550E-04 2839.7938
161 -209.572131 0.319E-03 0.495784 0.198E-02 0.013932 0.548E-04 2851.2339
162 -209.572173 0.320E-03 0.496070 0.198E-02 0.013939 0.549E-04 2855.7693
163 -209.572164 0.318E-03 0.495999 0.197E-02 0.013937 0.545E-04 2864.0933
165 -209.572083 0.324E-03 0.495437 0.201E-02 0.013925 0.555E-04 2869.3854
167 -209.571992 0.326E-03 0.494895 0.202E-02 0.013910 0.559E-04 2884.3760
168 -209.571977 0.325E-03 0.494828 0.201E-02 0.013907 0.556E-04 2891.0245
169 -209.571931 0.326E-03 0.494538 0.202E-02 0.013899 0.558E-04 2894.3969
170 -209.571992 0.330E-03 0.494876 0.204E-02 0.013910 0.565E-04 2911.7673
171 -209.571993 0.328E-03 0.494880 0.202E-02 0.013911 0.562E-04 2918.1445
172 -209.571977 0.326E-03 0.494796 0.201E-02 0.013907 0.560E-04 2921.1073
173 -209.572040 0.331E-03 0.495196 0.204E-02 0.013918 0.566E-04 2927.9500
174 -209.572061 0.329E-03 0.495296 0.203E-02 0.013922 0.564E-04 2939.8649
175 -209.572031 0.329E-03 0.495137 0.203E-02 0.013916 0.564E-04 2946.1954
176 -209.572040 0.327E-03 0.495279 0.202E-02 0.013915 0.559E-04 2948.2619
177 -209.571999 0.327E-03 0.495026 0.202E-02 0.013908 0.560E-04 2965.7473
181 -209.571988 0.325E-03 0.494884 0.201E-02 0.013909 0.555E-04 2973.8627
182 -209.571988 0.323E-03 0.494870 0.200E-02 0.013909 0.552E-04 2989.2139
184 -209.571978 0.320E-03 0.494788 0.198E-02 0.013907 0.546E-04 2990.9581
185 -209.571960 0.319E-03 0.494631 0.197E-02 0.013905 0.544E-04 2994.0230
186 -209.571944 0.317E-03 0.494578 0.196E-02 0.013902 0.542E-04 3001.4001
188 -209.571909 0.315E-03 0.494324 0.195E-02 0.013896 0.537E-04 3005.2721
189 -209.571932 0.314E-03 0.494471 0.194E-02 0.013900 0.535E-04 3017.7106
190 -209.571932 0.312E-03 0.494433 0.193E-02 0.013901 0.533E-04 3027.8114
192 -209.571934 0.311E-03 0.494449 0.193E-02 0.013901 0.530E-04 3031.0698
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513 -209.571688 0.176E-03 0.493434 0.108E-02 0.013848 0.303E-04 4237.9710
518 -209.571689 0.174E-03 0.493437 0.107E-02 0.013848 0.300E-04 4241.7636
519 -209.571690 0.174E-03 0.493500 0.107E-02 0.013846 0.300E-04 4251.5655
521 -209.571686 0.174E-03 0.493472 0.107E-02 0.013846 0.299E-04 4258.6884
524 -209.571695 0.173E-03 0.493549 0.106E-02 0.013847 0.298E-04 4260.0795
526 -209.571711 0.173E-03 0.493645 0.106E-02 0.013849 0.298E-04 4263.9931
531 -209.571700 0.173E-03 0.493599 0.106E-02 0.013847 0.297E-04 4276.9844
532 -209.571688 0.173E-03 0.493525 0.106E-02 0.013845 0.297E-04 4279.0790
534 -209.571692 0.172E-03 0.493556 0.106E-02 0.013846 0.296E-04 4286.0776
535 -209.571692 0.172E-03 0.493556 0.106E-02 0.013845 0.296E-04 4288.0039
536 -209.571688 0.172E-03 0.493538 0.105E-02 0.013845 0.295E-04 4292.9755
541 -209.571676 0.171E-03 0.493469 0.105E-02 0.013842 0.294E-04 4303.8331
542 -209.571687 0.171E-03 0.493530 0.105E-02 0.013844 0.294E-04 4305.9479
544 -209.571689 0.171E-03 0.493538 0.105E-02 0.013845 0.294E-04 4314.2146
545 -209.571695 0.171E-03 0.493574 0.105E-02 0.013846 0.294E-04 4317.7270
547 -209.571686 0.170E-03 0.493524 0.104E-02 0.013844 0.293E-04 4319.4339
551 -209.571671 0.170E-03 0.493447 0.104E-02 0.013841 0.291E-04 4331.4081
552 -209.571684 0.170E-03 0.493529 0.104E-02 0.013843 0.291E-04 4332.8975
553 -209.571685 0.169E-03 0.493532 0.104E-02 0.013844 0.291E-04 4336.1556
554 -209.571684 0.169E-03 0.493522 0.104E-02 0.013843 0.290E-04 4340.7239
556 -209.571682 0.169E-03 0.493516 0.103E-02 0.013843 0.290E-04 4344.6860
557 -209.571672 0.169E-03 0.493456 0.103E-02 0.013841 0.290E-04 4346.3889
559 -209.571660 0.168E-03 0.493396 0.103E-02 0.013839 0.289E-04 4357.4857
560 -209.571659 0.168E-03 0.493394 0.103E-02 0.013839 0.289E-04 4360.4388
562 -209.571670 0.168E-03 0.493449 0.103E-02 0.013841 0.289E-04 4362.9446
563 -209.571681 0.168E-03 0.493504 0.103E-02 0.013843 0.289E-04 4368.8731
564 -209.571677 0.168E-03 0.493484 0.103E-02 0.013842 0.289E-04 4371.2067
565 -209.571670 0.168E-03 0.493447 0.103E-02 0.013841 0.289E-04 4373.1940
567 -209.571674 0.167E-03 0.493465 0.102E-02 0.013842 0.288E-04 4375.4024
568 -209.571696 0.168E-03 0.493594 0.103E-02 0.013845 0.290E-04 4387.6468
569 -209.571718 0.170E-03 0.493729 0.104E-02 0.013849 0.292E-04 4390.2165
570 -209.571715 0.169E-03 0.493697 0.104E-02 0.013849 0.291E-04 4393.8549
571 -209.571712 0.169E-03 0.493700 0.103E-02 0.013848 0.291E-04 4395.3972
573 -209.571706 0.169E-03 0.493668 0.103E-02 0.013847 0.290E-04 4400.2880
577 -209.571720 0.168E-03 0.493751 0.103E-02 0.013849 0.289E-04 4413.0850
578 -209.571717 0.168E-03 0.493724 0.102E-02 0.013849 0.288E-04 4414.7652
579 -209.571715 0.167E-03 0.493717 0.102E-02 0.013849 0.288E-04 4418.4997
582 -209.571727 0.167E-03 0.493789 0.102E-02 0.013851 0.287E-04 4420.4753
583 -209.571728 0.166E-03 0.493793 0.102E-02 0.013851 0.286E-04 4422.0027
584 -209.571722 0.166E-03 0.493748 0.102E-02 0.013850 0.286E-04 4427.8698
587 -209.571726 0.166E-03 0.493766 0.101E-02 0.013851 0.285E-04 4430.4427
588 -209.571726 0.166E-03 0.493767 0.101E-02 0.013851 0.285E-04 4438.7525
589 -209.571722 0.165E-03 0.493749 0.101E-02 0.013850 0.284E-04 4439.9372
590 -209.571710 0.165E-03 0.493679 0.101E-02 0.013848 0.285E-04 4441.1310
591 -209.571702 0.164E-03 0.493588 0.100E-02 0.013847 0.283E-04 4444.4299
593 -209.571700 0.164E-03 0.493580 0.100E-02 0.013847 0.282E-04 4449.3663
594 -209.571699 0.164E-03 0.493570 0.100E-02 0.013847 0.282E-04 4452.1452
595 -209.571704 0.163E-03 0.493611 0.999E-03 0.013848 0.281E-04 4455.1011
601 -209.571677 0.162E-03 0.493456 0.993E-03 0.013843 0.280E-04 4468.3758
602 -209.571682 0.162E-03 0.493497 0.992E-03 0.013844 0.279E-04 4471.4154
603 -209.571680 0.162E-03 0.493488 0.990E-03 0.013843 0.279E-04 4481.1960
611 -209.571673 0.160E-03 0.493446 0.981E-03 0.013842 0.276E-04 4485.4359
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.384173858601197E-002
-------
.. >>>>> [ RES MEM : 9.474766 GB ] [ VIRT MEM : 21.446800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7204.441393 s ] [ CPU TIME: 896697.198715 s ] <<<<< ..
* Number of generators 5242876
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.398449 GB ] [ VIRT MEM : 21.368668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7204.558365 s ] [ CPU TIME: 896697.547557 s ] <<<<< ..
* Number of selectors 5242876
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8920710710403331
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.49048645
# PT2 -0.08118624 0.00016049
# rPT2 -0.08007782 0.00015830
#
# E+PT2 -209.57167269 0.00016049
# E+rPT2 -209.57056427 0.00015830
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.601584348250005E-003
E = -209.490486447836
Variance = 0.493445908397561 +/- 9.814788625815412E-004
PT norm = 0.117650918339008 +/- 1.172848694430123E-004
PT2 = -8.118623960825400E-002 +/- 1.604920486258620E-004
rPT2 = -8.007782331144019E-002 +/- 1.583008891009928E-004
E+PT2 = -209.571672687444 +/- 1.604920486258620E-004
E+rPT2 = -209.570564271147 +/- 1.583008891009928E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.274047428969
Vee = 230.200241310172
Vecp = 0.000000000000000E+000
T = 209.307743804309
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0884 -209.58497654
-0.0963 -209.58562823
-0.1045 -209.58497970
-0.1133 -209.58538661
-0.1254 -209.58577271
-0.1458 -209.58590009
-0.1794 -209.58524733
=========== ===================
* Number of unique alpha determinants 415574
* Number of unique beta determinants 415451
.. >>>>> [ RES MEM : 7.111008 GB ] [ VIRT MEM : 19.862839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7260.244746 s ] [ CPU TIME: 902624.447900 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) 16.86896407231688
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4904864478 0.005602 0.201E-02
1 -209.5004456516 0.005659 0.252E-03
2 -209.5006501716 0.005684 0.869E-05
3 -209.5006779020 0.005731 0.105E-05
4 -209.5006810911 0.005747 0.164E-06
5 -209.5006815777 0.005743 0.258E-07
6 -209.5006816552 0.005739 0.503E-08
7 -209.5006816701 0.005738 0.109E-08
8 -209.5006816733 0.005737 0.206E-09
9 -209.5006816739 0.005737 0.363E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.517490 GB ] [ VIRT MEM : 33.870659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7630.043868 s ] [ CPU TIME: 942902.919181 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.970558 GB ] [ VIRT MEM : 19.690952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7631.008180 s ] [ CPU TIME: 942911.914844 s ] <<<<< ..
* Energy of state 1 -209.5006816738988
* S^2 of state 1 0.5736636123383850E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.961815 GB ] [ VIRT MEM : 19.690952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7681.763926 s ] [ CPU TIME: 943474.458593 s ] <<<<< ..
* Number of generators 10485750
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.748627 GB ] [ VIRT MEM : 18.836967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7685.407638 s ] [ CPU TIME: 943724.536861 s ] <<<<< ..
* Number of selectors 10485750
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.5006816738988
.. >>>>> [ RES MEM : 8.386765 GB ] [ VIRT MEM : 20.610424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7690.312620 s ] [ CPU TIME: 944233.712198 s ] <<<<< ..
* Number of generators 10485750
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.386765 GB ] [ VIRT MEM : 20.610424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7690.525046 s ] [ CPU TIME: 944233.924511 s ] <<<<< ..
* Number of selectors 10485750
* pt2_n_tasks_max 638
* Number of tasks 11278807
* Number of fragmented tasks 18000
* Number of threads for PT2 128
* Memory (Gb) 37.83437053300440
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.575600 0.135E-02 0.465548 0.527E-02 0.012450 0.315E-03 618.3948
4 -209.577057 0.184E-02 0.474248 0.102E-01 0.012707 0.353E-03 770.9312
5 -209.575418 0.224E-02 0.465008 0.126E-01 0.012417 0.409E-03 917.2177
6 -209.574782 0.192E-02 0.460652 0.111E-01 0.012319 0.346E-03 1070.4137
7 -209.576012 0.206E-02 0.467606 0.118E-01 0.012540 0.370E-03 1181.6225
8 -209.575593 0.182E-02 0.464947 0.104E-01 0.012479 0.325E-03 1321.3020
9 -209.575064 0.169E-02 0.461879 0.970E-02 0.012387 0.301E-03 1465.5505
10 -209.574293 0.170E-02 0.457140 0.993E-02 0.012261 0.298E-03 1483.4188
11 -209.574228 0.154E-02 0.456443 0.898E-02 0.012257 0.269E-03 1501.4361
12 -209.573814 0.146E-02 0.453532 0.870E-02 0.012197 0.253E-03 1594.3007
13 -209.573504 0.138E-02 0.452035 0.814E-02 0.012136 0.240E-03 1641.7264
14 -209.574403 0.157E-02 0.457188 0.916E-02 0.012297 0.276E-03 1757.4340
15 -209.573993 0.152E-02 0.455252 0.874E-02 0.012214 0.270E-03 1839.6703
16 -209.573718 0.145E-02 0.454124 0.826E-02 0.012158 0.259E-03 1841.7439
17 -209.573497 0.137E-02 0.452991 0.784E-02 0.012114 0.247E-03 1872.9226
18 -209.573326 0.131E-02 0.451687 0.750E-02 0.012092 0.233E-03 1956.0820
19 -209.573800 0.132E-02 0.454687 0.771E-02 0.012168 0.233E-03 2067.9900
20 -209.573916 0.126E-02 0.455283 0.733E-02 0.012193 0.222E-03 2180.2875
21 -209.573540 0.126E-02 0.452825 0.740E-02 0.012134 0.220E-03 2188.8251
22 -209.573486 0.120E-02 0.452794 0.705E-02 0.012116 0.210E-03 2241.5263
23 -209.573259 0.117E-02 0.451284 0.690E-02 0.012081 0.204E-03 2273.2936
24 -209.573361 0.112E-02 0.451543 0.661E-02 0.012108 0.197E-03 2339.0081
25 -209.573577 0.110E-02 0.452853 0.647E-02 0.012145 0.192E-03 2387.1861
26 -209.573433 0.106E-02 0.452245 0.624E-02 0.012114 0.187E-03 2392.6133
27 -209.573212 0.105E-02 0.450861 0.617E-02 0.012079 0.184E-03 2497.6142
28 -209.573245 0.101E-02 0.450607 0.595E-02 0.012098 0.178E-03 2588.7128
29 -209.573211 0.972E-03 0.450356 0.574E-02 0.012093 0.171E-03 2689.8279
30 -209.573352 0.949E-03 0.451382 0.564E-02 0.012114 0.167E-03 2773.3447
31 -209.573394 0.919E-03 0.451845 0.547E-02 0.012115 0.161E-03 2797.4641
32 -209.573333 0.892E-03 0.451608 0.530E-02 0.012101 0.157E-03 2900.0108
33 -209.573201 0.874E-03 0.450994 0.518E-02 0.012074 0.154E-03 2936.0118
34 -209.573137 0.851E-03 0.450621 0.504E-02 0.012062 0.150E-03 3035.5109
35 -209.573085 0.827E-03 0.450229 0.491E-02 0.012055 0.146E-03 3065.7715
36 -209.573384 0.859E-03 0.452162 0.515E-02 0.012102 0.149E-03 3107.0055
37 -209.573442 0.840E-03 0.452715 0.506E-02 0.012107 0.146E-03 3146.8589
38 -209.573503 0.820E-03 0.453329 0.496E-02 0.012111 0.142E-03 3153.6105
39 -209.573550 0.800E-03 0.453669 0.484E-02 0.012118 0.139E-03 3176.1995
40 -209.573534 0.780E-03 0.453671 0.472E-02 0.012113 0.135E-03 3207.1949
41 -209.573334 0.786E-03 0.452476 0.476E-02 0.012079 0.136E-03 3284.3374
42 -209.573257 0.772E-03 0.452091 0.466E-02 0.012065 0.134E-03 3371.2170
43 -209.573352 0.760E-03 0.452436 0.456E-02 0.012086 0.133E-03 3461.6158
44 -209.573374 0.743E-03 0.452633 0.446E-02 0.012087 0.130E-03 3472.5609
45 -209.573376 0.728E-03 0.452701 0.437E-02 0.012087 0.127E-03 3503.3067
46 -209.573364 0.712E-03 0.452722 0.428E-02 0.012082 0.124E-03 3510.6533
47 -209.573405 0.698E-03 0.452807 0.419E-02 0.012094 0.122E-03 3592.6233
48 -209.573552 0.701E-03 0.453975 0.427E-02 0.012112 0.121E-03 3628.6499
49 -209.573497 0.688E-03 0.453488 0.421E-02 0.012106 0.119E-03 3644.8977
50 -209.573568 0.678E-03 0.453821 0.414E-02 0.012120 0.117E-03 3690.5484
51 -209.573631 0.666E-03 0.454285 0.408E-02 0.012128 0.115E-03 3721.0965
52 -209.573534 0.661E-03 0.453507 0.408E-02 0.012116 0.113E-03 3757.9775
53 -209.573531 0.648E-03 0.453499 0.400E-02 0.012115 0.111E-03 3765.9805
54 -209.573505 0.639E-03 0.453306 0.395E-02 0.012112 0.109E-03 3815.0810
55 -209.573428 0.632E-03 0.452797 0.391E-02 0.012100 0.108E-03 3828.0580
56 -209.573480 0.623E-03 0.453336 0.388E-02 0.012103 0.106E-03 3847.6066
57 -209.573553 0.616E-03 0.453662 0.382E-02 0.012118 0.105E-03 3851.0134
58 -209.573441 0.616E-03 0.452977 0.382E-02 0.012100 0.105E-03 3892.4140
59 -209.573397 0.606E-03 0.452694 0.376E-02 0.012093 0.104E-03 3893.5641
60 -209.573485 0.602E-03 0.453146 0.372E-02 0.012110 0.103E-03 3924.0462
61 -209.573439 0.594E-03 0.452874 0.367E-02 0.012102 0.102E-03 3950.6487
62 -209.573366 0.589E-03 0.452451 0.363E-02 0.012088 0.101E-03 3969.5006
63 -209.573369 0.580E-03 0.452385 0.358E-02 0.012092 0.995E-04 4013.2230
64 -209.573390 0.571E-03 0.452545 0.352E-02 0.012095 0.980E-04 4014.8235
65 -209.573447 0.565E-03 0.452845 0.348E-02 0.012106 0.971E-04 4036.7562
66 -209.573458 0.556E-03 0.453023 0.343E-02 0.012105 0.958E-04 4049.6766
67 -209.573552 0.556E-03 0.453662 0.344E-02 0.012118 0.953E-04 4059.8024
68 -209.573462 0.555E-03 0.453091 0.343E-02 0.012104 0.950E-04 4091.4558
69 -209.573501 0.549E-03 0.453329 0.339E-02 0.012111 0.939E-04 4115.1196
70 -209.573578 0.546E-03 0.453693 0.336E-02 0.012126 0.939E-04 4123.7563
71 -209.573612 0.539E-03 0.453916 0.332E-02 0.012132 0.927E-04 4160.6437
73 -209.573627 0.525E-03 0.453930 0.324E-02 0.012137 0.902E-04 4188.9334
74 -209.573611 0.518E-03 0.453848 0.320E-02 0.012134 0.890E-04 4234.7799
75 -209.573587 0.512E-03 0.453649 0.316E-02 0.012131 0.879E-04 4252.0908
76 -209.573599 0.504E-03 0.453724 0.312E-02 0.012133 0.863E-04 4277.6377
77 -209.573614 0.497E-03 0.453836 0.308E-02 0.012135 0.852E-04 4292.8134
78 -209.573577 0.492E-03 0.453568 0.305E-02 0.012129 0.843E-04 4316.6995
79 -209.573594 0.486E-03 0.453712 0.302E-02 0.012131 0.832E-04 4325.8576
80 -209.573604 0.480E-03 0.453800 0.298E-02 0.012131 0.821E-04 4365.6405
81 -209.573567 0.476E-03 0.453603 0.295E-02 0.012125 0.814E-04 4375.3453
82 -209.573602 0.471E-03 0.453919 0.293E-02 0.012128 0.805E-04 4406.8529
83 -209.573535 0.468E-03 0.453466 0.291E-02 0.012118 0.801E-04 4419.4266
84 -209.573547 0.463E-03 0.453663 0.288E-02 0.012117 0.791E-04 4446.2993
85 -209.573641 0.467E-03 0.454322 0.292E-02 0.012131 0.794E-04 4466.1904
86 -209.573654 0.462E-03 0.454491 0.289E-02 0.012131 0.785E-04 4492.2617
87 -209.573607 0.459E-03 0.454179 0.287E-02 0.012123 0.779E-04 4531.3626
88 -209.573623 0.454E-03 0.454313 0.284E-02 0.012125 0.771E-04 4537.1033
89 -209.573696 0.454E-03 0.454806 0.285E-02 0.012136 0.769E-04 4562.1494
90 -209.573627 0.455E-03 0.454404 0.285E-02 0.012124 0.770E-04 4566.5432
91 -209.573560 0.454E-03 0.453965 0.285E-02 0.012114 0.768E-04 4615.8180
92 -209.573445 0.464E-03 0.453180 0.293E-02 0.012097 0.779E-04 4648.3161
93 -209.573533 0.467E-03 0.453675 0.294E-02 0.012113 0.787E-04 4652.3787
94 -209.573556 0.463E-03 0.453745 0.291E-02 0.012118 0.781E-04 4676.4754
95 -209.573529 0.459E-03 0.453608 0.288E-02 0.012114 0.774E-04 4692.3298
96 -209.573550 0.454E-03 0.453783 0.286E-02 0.012116 0.766E-04 4703.3634
97 -209.573584 0.451E-03 0.454067 0.284E-02 0.012119 0.759E-04 4738.6406
98 -209.573537 0.453E-03 0.453764 0.286E-02 0.012111 0.761E-04 4747.6027
99 -209.573483 0.451E-03 0.453356 0.286E-02 0.012104 0.756E-04 4755.5039
100 -209.573453 0.448E-03 0.453207 0.283E-02 0.012098 0.751E-04 4778.5737
101 -209.573368 0.452E-03 0.452688 0.285E-02 0.012084 0.758E-04 4785.5602
103 -209.573306 0.445E-03 0.452362 0.281E-02 0.012072 0.749E-04 4819.7446
104 -209.573304 0.441E-03 0.452380 0.278E-02 0.012071 0.742E-04 4848.3715
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733 -209.572916 0.160E-03 0.450736 0.995E-03 0.011983 0.269E-04 9281.0012
734 -209.572918 0.160E-03 0.450744 0.994E-03 0.011984 0.269E-04 9288.6920
735 -209.572911 0.160E-03 0.450702 0.993E-03 0.011983 0.269E-04 9292.3955
738 -209.572912 0.159E-03 0.450716 0.990E-03 0.011983 0.268E-04 9300.6713
740 -209.572906 0.159E-03 0.450672 0.988E-03 0.011982 0.267E-04 9307.0577
741 -209.572904 0.159E-03 0.450663 0.987E-03 0.011981 0.267E-04 9315.8618
744 -209.572901 0.158E-03 0.450640 0.984E-03 0.011981 0.266E-04 9327.5432
746 -209.572886 0.158E-03 0.450533 0.984E-03 0.011979 0.266E-04 9339.0820
747 -209.572884 0.158E-03 0.450524 0.983E-03 0.011978 0.266E-04 9347.9276
748 -209.572882 0.158E-03 0.450524 0.981E-03 0.011978 0.265E-04 9353.8854
751 -209.572885 0.157E-03 0.450540 0.978E-03 0.011978 0.264E-04 9358.3797
752 -209.572879 0.157E-03 0.450505 0.977E-03 0.011977 0.264E-04 9359.9552
753 -209.572884 0.157E-03 0.450528 0.976E-03 0.011978 0.264E-04 9362.4927
760 -209.572890 0.155E-03 0.450540 0.964E-03 0.011980 0.262E-04 9379.9295
761 -209.572889 0.155E-03 0.450524 0.963E-03 0.011980 0.262E-04 9381.7154
762 -209.572883 0.155E-03 0.450481 0.963E-03 0.011979 0.261E-04 9385.1198
765 -209.572875 0.155E-03 0.450449 0.960E-03 0.011977 0.261E-04 9396.1696
768 -209.572874 0.154E-03 0.450423 0.957E-03 0.011978 0.260E-04 9412.1614
772 -209.572872 0.154E-03 0.450409 0.953E-03 0.011977 0.259E-04 9418.1039
773 -209.572877 0.154E-03 0.450433 0.952E-03 0.011978 0.259E-04 9425.7689
774 -209.572882 0.153E-03 0.450464 0.952E-03 0.011979 0.259E-04 9429.2213
775 -209.572879 0.153E-03 0.450442 0.951E-03 0.011979 0.259E-04 9431.1822
779 -209.572879 0.153E-03 0.450450 0.948E-03 0.011979 0.258E-04 9442.8092
781 -209.572871 0.152E-03 0.450392 0.946E-03 0.011977 0.257E-04 9446.3584
782 -209.572868 0.152E-03 0.450378 0.945E-03 0.011977 0.257E-04 9452.2519
785 -209.572884 0.152E-03 0.450479 0.944E-03 0.011980 0.256E-04 9456.1857
786 -209.572885 0.152E-03 0.450495 0.943E-03 0.011979 0.256E-04 9458.4672
787 -209.572880 0.152E-03 0.450469 0.942E-03 0.011978 0.256E-04 9464.5947
790 -209.572889 0.152E-03 0.450503 0.940E-03 0.011981 0.256E-04 9473.5779
791 -209.572885 0.151E-03 0.450484 0.939E-03 0.011980 0.255E-04 9474.7368
793 -209.572871 0.151E-03 0.450396 0.939E-03 0.011978 0.255E-04 9478.0247
795 -209.572876 0.151E-03 0.450423 0.936E-03 0.011978 0.255E-04 9490.1797
796 -209.572872 0.151E-03 0.450410 0.935E-03 0.011978 0.255E-04 9493.2604
797 -209.572876 0.151E-03 0.450431 0.934E-03 0.011978 0.254E-04 9498.2791
798 -209.572879 0.151E-03 0.450448 0.933E-03 0.011979 0.254E-04 9504.2179
800 -209.572868 0.150E-03 0.450377 0.933E-03 0.011977 0.254E-04 9510.2561
801 -209.572882 0.151E-03 0.450457 0.935E-03 0.011980 0.255E-04 9521.0380
804 -209.572867 0.151E-03 0.450375 0.933E-03 0.011977 0.254E-04 9524.3145
805 -209.572862 0.151E-03 0.450347 0.933E-03 0.011976 0.254E-04 9538.2153
808 -209.572859 0.150E-03 0.450327 0.930E-03 0.011975 0.254E-04 9546.7977
810 -209.572865 0.150E-03 0.450374 0.929E-03 0.011976 0.253E-04 9551.1771
811 -209.572870 0.150E-03 0.450406 0.929E-03 0.011977 0.253E-04 9553.9276
817 -209.572872 0.149E-03 0.450353 0.923E-03 0.011979 0.252E-04 9555.5247
819 -209.572867 0.149E-03 0.450326 0.921E-03 0.011978 0.252E-04 9568.8608
821 -209.572859 0.149E-03 0.450276 0.920E-03 0.011977 0.251E-04 9571.0282
826 -209.572878 0.148E-03 0.450397 0.918E-03 0.011980 0.251E-04 9585.9533
829 -209.572860 0.148E-03 0.450291 0.917E-03 0.011976 0.250E-04 9592.4022
832 -209.572865 0.148E-03 0.450320 0.915E-03 0.011977 0.250E-04 9601.9798
833 -209.572879 0.148E-03 0.450395 0.917E-03 0.011980 0.251E-04 9614.2371
835 -209.572884 0.148E-03 0.450433 0.915E-03 0.011981 0.250E-04 9617.9155
840 -209.572881 0.147E-03 0.450401 0.910E-03 0.011981 0.249E-04 9630.9423
843 -209.572866 0.147E-03 0.450303 0.909E-03 0.011978 0.249E-04 9639.8242
846 -209.572870 0.147E-03 0.450329 0.906E-03 0.011979 0.248E-04 9649.0055
851 -209.572865 0.146E-03 0.450287 0.903E-03 0.011978 0.247E-04 9663.3392
852 -209.572864 0.146E-03 0.450286 0.901E-03 0.011978 0.247E-04 9665.6138
858 -209.572871 0.145E-03 0.450316 0.897E-03 0.011979 0.246E-04 9677.2398
862 -209.572862 0.145E-03 0.450282 0.894E-03 0.011977 0.245E-04 9685.6490
864 -209.572853 0.145E-03 0.450218 0.893E-03 0.011976 0.245E-04 9692.0655
866 -209.572853 0.144E-03 0.450213 0.891E-03 0.011976 0.244E-04 9696.0883
867 -209.572851 0.144E-03 0.450202 0.890E-03 0.011976 0.244E-04 9718.2267
880 -209.572832 0.143E-03 0.450088 0.884E-03 0.011972 0.242E-04 9720.3276
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.197241495269107E-002
-------
.. >>>>> [ RES MEM : 10.727707 GB ] [ VIRT MEM : 23.276913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17454.495215 s ] [ CPU TIME: 2184514.591706 s ] <<<<< ..
* Number of generators 10485750
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.670433 GB ] [ VIRT MEM : 23.218311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17454.741241 s ] [ CPU TIME: 2184514.837607 s ] <<<<< ..
* Number of selectors 10485750
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9040883933799568
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.50068167
# PT2 -0.07215086 0.00014290
# rPT2 -0.07129726 0.00014121
#
# E+PT2 -209.57283253 0.00014290
# E+rPT2 -209.57197893 0.00014121
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.736636123383850E-003
E = -209.500681673899
Variance = 0.450095613038707 +/- 8.825974531244689E-004
PT norm = 0.109418531121063 +/- 1.104790614553367E-004
PT2 = -7.215085886883167E-002 +/- 1.429036545891103E-004
rPT2 = -7.129725850502029E-002 +/- 1.412129940278965E-004
E+PT2 = -209.572832532768 +/- 1.429036545891103E-004
E+rPT2 = -209.571978932404 +/- 1.412129940278965E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.284931579508
Vee = 230.178567877191
Vecp = 0.000000000000000E+000
T = 209.330106161766
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0801 -209.58346583
-0.0884 -209.58413893
-0.0963 -209.58477548
-0.1045 -209.58462896
-0.1133 -209.58498593
-0.1254 -209.58536440
-0.1458 -209.58558862
=========== ===================
* Number of unique alpha determinants 691435
* Number of unique beta determinants 691573
.. >>>>> [ RES MEM : 12.319107 GB ] [ VIRT MEM : 26.257301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17646.478370 s ] [ CPU TIME: 2204747.418423 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 33.00516461580992
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5006816739 0.005737 0.198E-02
1 -209.5109365163 0.005564 0.251E-03
2 -209.5111453664 0.005578 0.889E-05
3 -209.5111735453 0.005617 0.111E-05
4 -209.5111770263 0.005629 0.189E-06
5 -209.5111775956 0.005624 0.311E-07
6 -209.5111776921 0.005620 0.661E-08
7 -209.5111777121 0.005619 0.167E-08
8 -209.5111777169 0.005618 0.376E-09
9 -209.5111777181 0.005618 0.854E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 33.273502 GB ] [ VIRT MEM : 54.442860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19100.894935 s ] [ CPU TIME: 2361886.532330 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.179695 GB ] [ VIRT MEM : 26.083466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19102.573705 s ] [ CPU TIME: 2361888.574356 s ] <<<<< ..
* Energy of state 1 -209.5111777180655
* S^2 of state 1 0.5617537059906436E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.171570 GB ] [ VIRT MEM : 26.083466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19199.692301 s ] [ CPU TIME: 2362865.128464 s ] <<<<< ..
* Number of generators 20971492
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.606533 GB ] [ VIRT MEM : 24.277767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19207.057033 s ] [ CPU TIME: 2363290.319700 s ] <<<<< ..
* Number of selectors 20971492
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.5111777180655
.. >>>>> [ RES MEM : 14.784527 GB ] [ VIRT MEM : 27.621353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19218.709702 s ] [ CPU TIME: 2364458.975790 s ] <<<<< ..
* Number of generators 20971492
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.784527 GB ] [ VIRT MEM : 27.621353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19219.201232 s ] [ CPU TIME: 2364459.467232 s ] <<<<< ..
* Number of selectors 20971492
* pt2_n_tasks_max 638
* Number of tasks 21775401
* Number of fragmented tasks 18350
* Number of threads for PT2 128
* Memory (Gb) 38.97772928640246
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.576467 0.576E-02 0.416392 0.362E-01 0.010572 0.940E-03 1216.4091
4 -209.576424 0.386E-02 0.416955 0.243E-01 0.010552 0.630E-03 1519.0515
5 -209.575793 0.300E-02 0.413580 0.187E-01 0.010440 0.492E-03 1801.3617
6 -209.574743 0.265E-02 0.406569 0.168E-01 0.010278 0.431E-03 2084.5593
7 -209.575597 0.239E-02 0.411662 0.150E-01 0.010427 0.393E-03 2322.1895
8 -209.575000 0.215E-02 0.408059 0.134E-01 0.010323 0.355E-03 2600.1097
9 -209.574495 0.196E-02 0.404891 0.123E-01 0.010242 0.323E-03 2855.7634
10 -209.573901 0.185E-02 0.401242 0.116E-01 0.010145 0.305E-03 2919.0215
11 -209.574893 0.195E-02 0.408094 0.126E-01 0.010293 0.314E-03 2974.4137
12 -209.574753 0.179E-02 0.407582 0.115E-01 0.010263 0.287E-03 3168.9283
13 -209.574218 0.173E-02 0.404155 0.111E-01 0.010179 0.278E-03 3258.6222
14 -209.574246 0.160E-02 0.404284 0.102E-01 0.010182 0.257E-03 3474.3033
15 -209.574151 0.149E-02 0.403855 0.951E-02 0.010163 0.239E-03 3660.8754
17 -209.574079 0.132E-02 0.403126 0.848E-02 0.010158 0.213E-03 3727.7708
18 -209.574160 0.125E-02 0.403842 0.802E-02 0.010165 0.201E-03 3901.6680
19 -209.574072 0.118E-02 0.403549 0.758E-02 0.010145 0.191E-03 4126.9621
20 -209.574239 0.114E-02 0.404617 0.730E-02 0.010170 0.183E-03 4351.8303
21 -209.574210 0.108E-02 0.404860 0.694E-02 0.010155 0.174E-03 4368.6803
22 -209.573965 0.106E-02 0.403100 0.685E-02 0.010120 0.170E-03 4484.3962
23 -209.573863 0.102E-02 0.402545 0.656E-02 0.010101 0.163E-03 4550.0682
24 -209.574001 0.983E-03 0.403258 0.633E-02 0.010129 0.158E-03 4643.1208
25 -209.573760 0.974E-03 0.401878 0.623E-02 0.010087 0.158E-03 4689.9799
26 -209.573970 0.959E-03 0.403098 0.611E-02 0.010125 0.156E-03 4730.3777
27 -209.574052 0.926E-03 0.404016 0.594E-02 0.010130 0.150E-03 4938.6597
28 -209.574051 0.892E-03 0.404106 0.572E-02 0.010127 0.145E-03 5124.6232
29 -209.573938 0.868E-03 0.403275 0.558E-02 0.010111 0.141E-03 5309.0142
30 -209.573956 0.836E-03 0.403201 0.537E-02 0.010118 0.136E-03 5482.6688
31 -209.573822 0.820E-03 0.402434 0.525E-02 0.010094 0.134E-03 5513.2655
32 -209.573762 0.796E-03 0.402029 0.510E-02 0.010085 0.130E-03 5695.8731
33 -209.573662 0.778E-03 0.401402 0.498E-02 0.010069 0.127E-03 5758.7601
34 -209.573634 0.755E-03 0.401365 0.483E-02 0.010061 0.123E-03 5952.5202
35 -209.573832 0.756E-03 0.402394 0.478E-02 0.010099 0.125E-03 6013.6138
36 -209.574245 0.844E-03 0.404823 0.525E-02 0.010170 0.141E-03 6097.9748
37 -209.574399 0.836E-03 0.405652 0.517E-02 0.010200 0.140E-03 6149.0319
38 -209.574687 0.863E-03 0.407503 0.537E-02 0.010246 0.144E-03 6181.7075
39 -209.574599 0.846E-03 0.406976 0.526E-02 0.010231 0.141E-03 6226.6916
40 -209.574504 0.830E-03 0.406353 0.516E-02 0.010216 0.139E-03 6284.9832
41 -209.574472 0.810E-03 0.406133 0.504E-02 0.010211 0.135E-03 6437.1361
42 -209.574358 0.799E-03 0.405401 0.497E-02 0.010193 0.133E-03 6583.4286
43 -209.574490 0.791E-03 0.406181 0.492E-02 0.010214 0.132E-03 6741.6971
44 -209.574442 0.772E-03 0.405947 0.480E-02 0.010205 0.129E-03 6770.0535
45 -209.574477 0.756E-03 0.406057 0.469E-02 0.010213 0.126E-03 6855.9943
46 -209.574362 0.748E-03 0.405312 0.465E-02 0.010194 0.125E-03 6866.4649
47 -209.574359 0.733E-03 0.405345 0.455E-02 0.010194 0.122E-03 7022.7469
48 -209.574562 0.746E-03 0.406544 0.462E-02 0.010228 0.124E-03 7059.6925
49 -209.574902 0.806E-03 0.408849 0.508E-02 0.010279 0.132E-03 7121.8523
50 -209.575026 0.798E-03 0.409669 0.503E-02 0.010297 0.131E-03 7201.1240
51 -209.574978 0.784E-03 0.409351 0.494E-02 0.010290 0.128E-03 7258.4722
52 -209.574970 0.769E-03 0.409262 0.485E-02 0.010290 0.126E-03 7323.6411
53 -209.574959 0.754E-03 0.408977 0.476E-02 0.010293 0.124E-03 7358.2181
54 -209.574953 0.740E-03 0.409027 0.467E-02 0.010290 0.121E-03 7412.7028
55 -209.574779 0.747E-03 0.407898 0.473E-02 0.010263 0.122E-03 7458.1986
56 -209.574835 0.736E-03 0.408312 0.466E-02 0.010271 0.120E-03 7498.7354
57 -209.574809 0.725E-03 0.408128 0.459E-02 0.010268 0.118E-03 7507.0694
58 -209.574960 0.728E-03 0.409135 0.462E-02 0.010291 0.119E-03 7603.1243
59 -209.574886 0.719E-03 0.408624 0.457E-02 0.010281 0.117E-03 7620.9613
60 -209.574845 0.708E-03 0.408349 0.450E-02 0.010274 0.115E-03 7662.8975
61 -209.574700 0.711E-03 0.407365 0.453E-02 0.010252 0.115E-03 7706.3297
62 -209.574794 0.706E-03 0.407850 0.449E-02 0.010271 0.115E-03 7743.2716
63 -209.574786 0.695E-03 0.407853 0.441E-02 0.010268 0.113E-03 7835.0938
64 -209.574786 0.684E-03 0.407759 0.435E-02 0.010270 0.112E-03 7840.1106
65 -209.574690 0.680E-03 0.407200 0.431E-02 0.010254 0.111E-03 7884.2446
67 -209.574688 0.663E-03 0.407076 0.422E-02 0.010255 0.108E-03 7920.7040
68 -209.574616 0.657E-03 0.406608 0.418E-02 0.010243 0.107E-03 7966.8514
69 -209.574564 0.650E-03 0.406326 0.413E-02 0.010234 0.106E-03 8026.9497
70 -209.574497 0.644E-03 0.405889 0.410E-02 0.010223 0.105E-03 8030.1062
71 -209.574465 0.636E-03 0.405767 0.404E-02 0.010216 0.104E-03 8094.5267
72 -209.574417 0.629E-03 0.405543 0.399E-02 0.010206 0.103E-03 8113.3005
73 -209.574420 0.620E-03 0.405553 0.393E-02 0.010207 0.101E-03 8169.9586
74 -209.574422 0.610E-03 0.405549 0.388E-02 0.010207 0.996E-04 8256.3559
75 -209.574407 0.602E-03 0.405466 0.383E-02 0.010204 0.984E-04 8271.2705
76 -209.574452 0.596E-03 0.405696 0.378E-02 0.010213 0.975E-04 8319.3281
77 -209.574453 0.588E-03 0.405762 0.373E-02 0.010212 0.962E-04 8387.7302
78 -209.574492 0.582E-03 0.406007 0.369E-02 0.010218 0.952E-04 8424.9681
79 -209.574514 0.575E-03 0.406099 0.365E-02 0.010223 0.940E-04 8448.3246
80 -209.574542 0.568E-03 0.406375 0.361E-02 0.010225 0.929E-04 8542.9198
81 -209.574461 0.566E-03 0.405885 0.359E-02 0.010211 0.926E-04 8561.7297
82 -209.574407 0.562E-03 0.405527 0.357E-02 0.010202 0.919E-04 8613.4145
83 -209.574353 0.557E-03 0.405190 0.354E-02 0.010194 0.912E-04 8624.0172
84 -209.574334 0.551E-03 0.405068 0.350E-02 0.010190 0.902E-04 8705.2023
85 -209.574350 0.545E-03 0.405215 0.346E-02 0.010192 0.891E-04 8715.5392
86 -209.574326 0.539E-03 0.405239 0.342E-02 0.010184 0.884E-04 8763.0923
87 -209.574262 0.536E-03 0.404817 0.341E-02 0.010174 0.880E-04 8846.3786
88 -209.574272 0.530E-03 0.404913 0.337E-02 0.010175 0.870E-04 8852.2236
89 -209.574323 0.529E-03 0.405243 0.336E-02 0.010183 0.868E-04 8892.1340
90 -209.574385 0.527E-03 0.405694 0.335E-02 0.010191 0.862E-04 8922.4587
91 -209.574329 0.524E-03 0.405385 0.333E-02 0.010181 0.858E-04 9007.7736
92 -209.574368 0.519E-03 0.405668 0.330E-02 0.010187 0.851E-04 9050.2848
93 -209.574400 0.515E-03 0.405892 0.327E-02 0.010191 0.843E-04 9089.2936
94 -209.574378 0.510E-03 0.405801 0.324E-02 0.010187 0.835E-04 9092.4455
95 -209.574392 0.505E-03 0.405893 0.321E-02 0.010188 0.826E-04 9125.7260
96 -209.574449 0.503E-03 0.406419 0.322E-02 0.010194 0.820E-04 9175.5892
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1224 -209.574690 0.130E-03 0.407744 0.821E-03 0.010238 0.215E-04 20208.2347
1226 -209.574698 0.130E-03 0.407786 0.821E-03 0.010240 0.215E-04 20217.1535
1228 -209.574696 0.130E-03 0.407767 0.819E-03 0.010239 0.214E-04 20230.0366
1233 -209.574688 0.129E-03 0.407716 0.817E-03 0.010238 0.214E-04 20251.6638
1235 -209.574689 0.129E-03 0.407724 0.815E-03 0.010238 0.213E-04 20258.2347
1238 -209.574688 0.129E-03 0.407721 0.815E-03 0.010238 0.213E-04 20264.5952
1239 -209.574697 0.129E-03 0.407773 0.816E-03 0.010240 0.213E-04 20279.3513
1243 -209.574697 0.129E-03 0.407777 0.813E-03 0.010239 0.213E-04 20294.4897
1245 -209.574702 0.128E-03 0.407808 0.812E-03 0.010240 0.212E-04 20303.2691
1250 -209.574705 0.128E-03 0.407830 0.811E-03 0.010241 0.212E-04 20315.7008
1255 -209.574710 0.128E-03 0.407861 0.808E-03 0.010241 0.211E-04 20341.1504
1256 -209.574706 0.128E-03 0.407838 0.808E-03 0.010241 0.211E-04 20344.5188
1259 -209.574698 0.128E-03 0.407775 0.807E-03 0.010240 0.211E-04 20348.4349
1262 -209.574695 0.127E-03 0.407762 0.805E-03 0.010239 0.210E-04 20365.3952
1267 -209.574700 0.127E-03 0.407806 0.803E-03 0.010240 0.210E-04 20383.0320
1268 -209.574699 0.127E-03 0.407797 0.802E-03 0.010240 0.209E-04 20423.8369
1277 -209.574691 0.126E-03 0.407744 0.798E-03 0.010238 0.208E-04 20427.3488
1284 -209.574694 0.126E-03 0.407771 0.795E-03 0.010239 0.208E-04 20428.4233
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.023933462867630E-002
-------
.. >>>>> [ RES MEM : 18.648445 GB ] [ VIRT MEM : 32.384464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39723.210384 s ] [ CPU TIME: 4966731.166228 s ] <<<<< ..
* Number of generators 20971492
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.648445 GB ] [ VIRT MEM : 32.384464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39723.688558 s ] [ CPU TIME: 4966731.644310 s ] <<<<< ..
* Number of selectors 20971492
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9156530900826813
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.51117772
# PT2 -0.06351923 0.00012551
# rPT2 -0.06287543 0.00012423
#
# E+PT2 -209.57469695 0.00012551
# E+rPT2 -209.57405315 0.00012423
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 5.617537059906436E-003
E = -209.511177718066
Variance = 0.407786625118038 +/- 7.941953800845422E-004
PT norm = 0.101189597433117 +/- 1.024951701736070E-004
PT2 = -6.351923280847339E-002 +/- 1.255051742355333E-004
rPT2 = -6.287543023834104E-002 +/- 1.242331098517996E-004
E+PT2 = -209.574696950874 +/- 1.255051742355333E-004
E+rPT2 = -209.574053148304 +/- 1.242331098517996E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.296690960175
Vee = 230.156784965056
Vecp = 0.000000000000000E+000
T = 209.353152410401
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0713 -209.58953877
-0.0801 -209.58666195
-0.0884 -209.58592768
-0.0963 -209.58582999
-0.1045 -209.58548684
-0.1133 -209.58555424
-0.1254 -209.58570582
=========== ===================
* Number of unique alpha determinants 1167570
* Number of unique beta determinants 1167705
.. >>>>> [ RES MEM : 23.158646 GB ] [ VIRT MEM : 39.068016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40444.186623 s ] [ CPU TIME: 5040944.024839 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 64.87935007363558
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5111777181 0.005618 0.190E-02
1 -209.5215224562 0.005247 0.126E-03
2 -209.5216883436 0.005207 0.803E-05
3 -209.5217111756 0.005228 0.115E-05
4 -209.5217147168 0.005235 0.205E-06
5 -209.5217153462 0.005230 0.343E-07
6 -209.5217154565 0.005227 0.709E-08
7 -209.5217154782 0.005226 0.153E-08
8 -209.5217154829 0.005226 0.294E-09
9 -209.5217154838 0.005226 0.615E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.050735 GB ] [ VIRT MEM : 95.443031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45886.650437 s ] [ CPU TIME: 5613674.359578 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.863178 GB ] [ VIRT MEM : 38.724262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45889.949022 s ] [ CPU TIME: 5613677.657402 s ] <<<<< ..
* Energy of state 1 -209.5217154838378
* S^2 of state 1 0.5225976904229723E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 22.855133 GB ] [ VIRT MEM : 38.724262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46097.652194 s ] [ CPU TIME: 5615595.655111 s ] <<<<< ..
* Number of generators 41942990
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.744251 GB ] [ VIRT MEM : 35.351597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46111.664920 s ] [ CPU TIME: 5616136.995366 s ] <<<<< ..
* Number of selectors 41942990
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.5217154838378
.. >>>>> [ RES MEM : 28.089478 GB ] [ VIRT MEM : 42.062542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46142.989237 s ] [ CPU TIME: 5619381.660827 s ] <<<<< ..
* Number of generators 41942990
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.089478 GB ] [ VIRT MEM : 42.062542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46143.935319 s ] [ CPU TIME: 5619382.606824 s ] <<<<< ..
* Number of selectors 41942990
* pt2_n_tasks_max 638
* Number of tasks 42761113
* Number of fragmented tasks 18789
* Number of threads for PT2 128
* Memory (Gb) 41.26444727666676
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.580083 0.143E-02 0.384187 0.127E-01 0.009190 0.185E-03 2373.8336
4 -209.578730 0.177E-02 0.375635 0.127E-01 0.008975 0.267E-03 2985.4103
5 -209.576335 0.289E-02 0.361059 0.183E-01 0.008576 0.472E-03 3545.5913
6 -209.576014 0.235E-02 0.358695 0.149E-01 0.008527 0.383E-03 4110.6567
7 -209.575370 0.208E-02 0.354641 0.132E-01 0.008416 0.341E-03 4572.5074
8 -209.575085 0.181E-02 0.353018 0.115E-01 0.008364 0.299E-03 5106.8413
9 -209.574838 0.161E-02 0.352257 0.101E-01 0.008303 0.269E-03 5630.4965
10 -209.574382 0.151E-02 0.348982 0.962E-02 0.008235 0.250E-03 5755.3346
11 -209.574175 0.138E-02 0.347608 0.879E-02 0.008201 0.228E-03 5968.4731
12 -209.574790 0.140E-02 0.352028 0.920E-02 0.008286 0.225E-03 6388.6190
13 -209.575600 0.153E-02 0.357086 0.990E-02 0.008418 0.247E-03 6598.3566
14 -209.575387 0.143E-02 0.355460 0.930E-02 0.008389 0.230E-03 7000.3414
15 -209.575004 0.139E-02 0.352858 0.904E-02 0.008331 0.222E-03 7291.9116
16 -209.575326 0.134E-02 0.355488 0.886E-02 0.008369 0.211E-03 7324.5851
17 -209.575313 0.126E-02 0.355712 0.833E-02 0.008359 0.198E-03 7464.8855
18 -209.575145 0.120E-02 0.354776 0.790E-02 0.008330 0.189E-03 7799.0197
19 -209.574808 0.118E-02 0.352470 0.783E-02 0.008282 0.185E-03 8241.2406
20 -209.574920 0.112E-02 0.352796 0.743E-02 0.008309 0.178E-03 8712.2426
21 -209.574781 0.108E-02 0.352005 0.711E-02 0.008287 0.170E-03 8735.4027
22 -209.574744 0.103E-02 0.351728 0.678E-02 0.008282 0.162E-03 8881.3731
23 -209.574510 0.101E-02 0.350276 0.664E-02 0.008244 0.160E-03 9043.0183
24 -209.574543 0.968E-03 0.350727 0.638E-02 0.008245 0.153E-03 9104.2499
25 -209.574601 0.930E-03 0.351119 0.613E-02 0.008253 0.147E-03 9249.1045
26 -209.574696 0.898E-03 0.351649 0.591E-02 0.008270 0.142E-03 9283.7178
27 -209.574684 0.864E-03 0.351655 0.568E-02 0.008265 0.137E-03 9693.0783
28 -209.574792 0.839E-03 0.352213 0.550E-02 0.008286 0.133E-03 10055.8814
29 -209.574624 0.827E-03 0.351080 0.543E-02 0.008261 0.131E-03 10429.5537
30 -209.574479 0.813E-03 0.350259 0.531E-02 0.008234 0.129E-03 10795.9078
31 -209.574632 0.801E-03 0.351051 0.520E-02 0.008262 0.128E-03 10878.0072
32 -209.574647 0.775E-03 0.351238 0.504E-02 0.008263 0.124E-03 11226.0281
33 -209.574797 0.766E-03 0.352263 0.499E-02 0.008285 0.122E-03 11335.1213
34 -209.574775 0.744E-03 0.351971 0.485E-02 0.008285 0.119E-03 11707.2755
35 -209.574718 0.724E-03 0.351649 0.472E-02 0.008276 0.116E-03 11865.2185
36 -209.574777 0.706E-03 0.352342 0.463E-02 0.008279 0.112E-03 12022.4682
37 -209.575059 0.742E-03 0.354128 0.484E-02 0.008323 0.118E-03 12112.4683
38 -209.574840 0.755E-03 0.352707 0.493E-02 0.008289 0.120E-03 12189.6045
39 -209.574896 0.737E-03 0.353017 0.481E-02 0.008298 0.117E-03 12305.7930
40 -209.574697 0.746E-03 0.351550 0.491E-02 0.008271 0.117E-03 12444.2408
41 -209.574819 0.737E-03 0.352343 0.486E-02 0.008290 0.116E-03 12740.7306
42 -209.574883 0.722E-03 0.352777 0.476E-02 0.008301 0.114E-03 13032.9895
43 -209.574941 0.708E-03 0.353104 0.466E-02 0.008311 0.112E-03 13389.1485
44 -209.574926 0.691E-03 0.352841 0.456E-02 0.008313 0.109E-03 13400.4012
45 -209.574926 0.675E-03 0.352751 0.445E-02 0.008316 0.107E-03 13596.9875
46 -209.574811 0.671E-03 0.351962 0.442E-02 0.008299 0.106E-03 13619.2701
47 -209.574824 0.657E-03 0.351930 0.433E-02 0.008303 0.103E-03 13907.6887
48 -209.574724 0.650E-03 0.351307 0.429E-02 0.008287 0.103E-03 14034.2346
49 -209.574754 0.638E-03 0.351641 0.421E-02 0.008287 0.100E-03 14103.5461
50 -209.574631 0.636E-03 0.350857 0.419E-02 0.008267 0.100E-03 14290.5444
51 -209.574763 0.637E-03 0.351844 0.423E-02 0.008285 0.999E-04 14407.8189
52 -209.574925 0.646E-03 0.352823 0.426E-02 0.008312 0.102E-03 14558.3205
53 -209.574976 0.636E-03 0.353022 0.419E-02 0.008323 0.100E-03 14624.3150
54 -209.574789 0.652E-03 0.351824 0.428E-02 0.008293 0.103E-03 14796.1908
55 -209.574845 0.642E-03 0.352348 0.424E-02 0.008298 0.101E-03 14939.9907
56 -209.574894 0.632E-03 0.352716 0.418E-02 0.008304 0.997E-04 14997.7700
58 -209.575019 0.618E-03 0.353464 0.409E-02 0.008326 0.974E-04 15173.3596
59 -209.574963 0.610E-03 0.353063 0.404E-02 0.008317 0.961E-04 15186.9805
60 -209.575015 0.602E-03 0.353384 0.398E-02 0.008326 0.949E-04 15297.5832
61 -209.575140 0.605E-03 0.354033 0.397E-02 0.008349 0.964E-04 15336.1034
62 -209.575194 0.598E-03 0.354383 0.392E-02 0.008358 0.952E-04 15454.3882
63 -209.575146 0.590E-03 0.354034 0.387E-02 0.008351 0.939E-04 15617.4422
65 -209.575318 0.585E-03 0.355128 0.384E-02 0.008378 0.930E-04 15695.7808
66 -209.575207 0.586E-03 0.354304 0.387E-02 0.008363 0.928E-04 15712.3310
67 -209.575228 0.578E-03 0.354489 0.381E-02 0.008365 0.914E-04 15837.3119
68 -209.575281 0.572E-03 0.354811 0.377E-02 0.008374 0.905E-04 15926.6478
69 -209.575253 0.564E-03 0.354589 0.372E-02 0.008371 0.892E-04 15999.3195
70 -209.575256 0.556E-03 0.354579 0.367E-02 0.008372 0.880E-04 16054.7791
71 -209.575220 0.549E-03 0.354288 0.363E-02 0.008367 0.868E-04 16195.3188
72 -209.575210 0.542E-03 0.354165 0.358E-02 0.008367 0.856E-04 16197.2945
73 -209.575316 0.545E-03 0.354828 0.359E-02 0.008384 0.862E-04 16308.1876
74 -209.575306 0.537E-03 0.354750 0.355E-02 0.008383 0.850E-04 16468.8512
75 -209.575324 0.530E-03 0.354836 0.350E-02 0.008386 0.838E-04 16520.1102
76 -209.575416 0.531E-03 0.355394 0.350E-02 0.008401 0.841E-04 16571.2530
77 -209.575345 0.529E-03 0.354933 0.348E-02 0.008391 0.837E-04 16756.6234
78 -209.575411 0.526E-03 0.355341 0.346E-02 0.008402 0.833E-04 16848.9779
79 -209.575375 0.520E-03 0.355121 0.342E-02 0.008395 0.825E-04 16875.9710
80 -209.575424 0.516E-03 0.355390 0.339E-02 0.008404 0.820E-04 17006.0310
81 -209.575472 0.512E-03 0.355604 0.336E-02 0.008414 0.815E-04 17084.8572
82 -209.575555 0.513E-03 0.356153 0.337E-02 0.008427 0.817E-04 17202.2784
83 -209.575494 0.511E-03 0.355727 0.335E-02 0.008419 0.811E-04 17222.3643
84 -209.575461 0.506E-03 0.355564 0.332E-02 0.008412 0.804E-04 17338.3958
85 -209.575514 0.503E-03 0.355999 0.331E-02 0.008418 0.797E-04 17405.2527
86 -209.575436 0.503E-03 0.355481 0.331E-02 0.008406 0.797E-04 17532.5713
87 -209.575554 0.511E-03 0.356157 0.334E-02 0.008428 0.817E-04 17635.4291
88 -209.575545 0.505E-03 0.356014 0.330E-02 0.008428 0.807E-04 17644.3834
89 -209.575498 0.502E-03 0.355751 0.329E-02 0.008420 0.802E-04 17737.2418
90 -209.575468 0.497E-03 0.355636 0.325E-02 0.008413 0.796E-04 17774.1630
91 -209.575413 0.495E-03 0.355287 0.323E-02 0.008404 0.792E-04 17940.6365
92 -209.575350 0.494E-03 0.354882 0.322E-02 0.008394 0.790E-04 18003.9221
93 -209.575474 0.504E-03 0.355699 0.329E-02 0.008413 0.805E-04 18095.4071
94 -209.575436 0.500E-03 0.355502 0.326E-02 0.008406 0.799E-04 18126.8431
95 -209.575407 0.496E-03 0.355409 0.323E-02 0.008399 0.794E-04 18204.4745
96 -209.575396 0.490E-03 0.355289 0.320E-02 0.008398 0.786E-04 18250.9370
97 -209.575403 0.485E-03 0.355391 0.317E-02 0.008398 0.777E-04 18341.5455
98 -209.575365 0.482E-03 0.355105 0.315E-02 0.008393 0.771E-04 18412.3950
99 -209.575419 0.481E-03 0.355511 0.315E-02 0.008400 0.768E-04 18430.9076
100 -209.575519 0.487E-03 0.356189 0.319E-02 0.008415 0.775E-04 18524.9086
101 -209.575526 0.482E-03 0.356289 0.316E-02 0.008415 0.767E-04 18563.7163
102 -209.575533 0.477E-03 0.356346 0.313E-02 0.008416 0.759E-04 18605.1628
103 -209.575554 0.473E-03 0.356589 0.311E-02 0.008417 0.752E-04 18693.9452
104 -209.575537 0.469E-03 0.356535 0.308E-02 0.008413 0.746E-04 18825.5089
105 -209.575492 0.467E-03 0.356201 0.308E-02 0.008407 0.741E-04 18880.9488
106 -209.575563 0.468E-03 0.356635 0.308E-02 0.008418 0.744E-04 18940.2068
107 -209.575525 0.465E-03 0.356392 0.306E-02 0.008412 0.739E-04 18982.6190
108 -209.575571 0.463E-03 0.356766 0.305E-02 0.008418 0.735E-04 18995.8232
109 -209.575622 0.462E-03 0.357110 0.304E-02 0.008426 0.732E-04 19004.3185
110 -209.575685 0.462E-03 0.357562 0.305E-02 0.008435 0.731E-04 19049.9600
111 -209.575790 0.469E-03 0.358311 0.311E-02 0.008450 0.740E-04 19166.5797
112 -209.575769 0.466E-03 0.358160 0.309E-02 0.008447 0.734E-04 19181.7283
113 -209.575817 0.464E-03 0.358484 0.308E-02 0.008454 0.731E-04 19217.1321
114 -209.575804 0.460E-03 0.358378 0.305E-02 0.008453 0.725E-04 19323.0382
115 -209.575796 0.456E-03 0.358353 0.303E-02 0.008451 0.719E-04 19355.8815
117 -209.575773 0.449E-03 0.358209 0.298E-02 0.008447 0.707E-04 19383.2709
119 -209.575819 0.442E-03 0.358522 0.294E-02 0.008454 0.697E-04 19450.9936
120 -209.575852 0.440E-03 0.358772 0.292E-02 0.008459 0.692E-04 19528.2049
121 -209.575816 0.438E-03 0.358548 0.291E-02 0.008453 0.689E-04 19551.0747
123 -209.575725 0.435E-03 0.358058 0.288E-02 0.008436 0.688E-04 19698.7526
124 -209.575787 0.435E-03 0.358508 0.289E-02 0.008445 0.685E-04 19715.2397
125 -209.575780 0.431E-03 0.358409 0.287E-02 0.008445 0.680E-04 19850.0588
126 -209.575848 0.433E-03 0.358865 0.288E-02 0.008456 0.683E-04 19881.5559
127 -209.575910 0.435E-03 0.359275 0.289E-02 0.008465 0.684E-04 19953.2585
128 -209.575940 0.432E-03 0.359480 0.287E-02 0.008470 0.680E-04 20019.9117
129 -209.575965 0.429E-03 0.359625 0.285E-02 0.008473 0.676E-04 20046.8473
131 -209.575978 0.425E-03 0.359741 0.282E-02 0.008475 0.669E-04 20121.8181
133 -209.575986 0.419E-03 0.359760 0.278E-02 0.008477 0.659E-04 20171.0096
134 -209.576051 0.419E-03 0.360191 0.278E-02 0.008487 0.660E-04 20216.5890
136 -209.576003 0.415E-03 0.359842 0.275E-02 0.008480 0.653E-04 20292.0307
137 -209.576023 0.412E-03 0.359972 0.274E-02 0.008484 0.650E-04 20382.3124
138 -209.576113 0.419E-03 0.360573 0.278E-02 0.008497 0.659E-04 20384.3456
139 -209.576059 0.420E-03 0.360212 0.279E-02 0.008489 0.660E-04 20458.4948
140 -209.576021 0.418E-03 0.359972 0.278E-02 0.008483 0.658E-04 20480.2279
141 -209.576020 0.415E-03 0.359985 0.276E-02 0.008481 0.653E-04 20521.0423
142 -209.576016 0.412E-03 0.359951 0.274E-02 0.008481 0.648E-04 20553.5069
143 -209.576028 0.409E-03 0.360014 0.271E-02 0.008483 0.643E-04 20657.3290
144 -209.575977 0.409E-03 0.359705 0.271E-02 0.008475 0.644E-04 20691.3052
145 -209.575934 0.409E-03 0.359442 0.271E-02 0.008467 0.644E-04 20722.9286
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994 -209.576112 0.148E-03 0.360271 0.967E-03 0.008508 0.237E-04 38010.8931
996 -209.576104 0.148E-03 0.360215 0.966E-03 0.008506 0.236E-04 38026.3295
997 -209.576100 0.148E-03 0.360193 0.965E-03 0.008505 0.236E-04 38031.8189
998 -209.576103 0.148E-03 0.360221 0.964E-03 0.008506 0.236E-04 38050.3076
1004 -209.576112 0.147E-03 0.360276 0.962E-03 0.008507 0.236E-04 38106.7809
1008 -209.576125 0.147E-03 0.360364 0.964E-03 0.008509 0.236E-04 38135.7790
1015 -209.576105 0.147E-03 0.360240 0.961E-03 0.008506 0.235E-04 38175.8137
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1018 -209.576102 0.147E-03 0.360224 0.961E-03 0.008505 0.235E-04 38199.5933
1019 -209.576101 0.147E-03 0.360226 0.960E-03 0.008505 0.235E-04 38202.3460
1021 -209.576105 0.147E-03 0.360248 0.959E-03 0.008506 0.235E-04 38217.0423
1023 -209.576101 0.146E-03 0.360216 0.957E-03 0.008505 0.234E-04 38265.7406
1025 -209.576105 0.146E-03 0.360237 0.956E-03 0.008506 0.234E-04 38272.5086
1029 -209.576102 0.146E-03 0.360215 0.954E-03 0.008506 0.234E-04 38303.5929
1033 -209.576099 0.145E-03 0.360189 0.951E-03 0.008505 0.233E-04 38344.4805
1034 -209.576094 0.145E-03 0.360150 0.951E-03 0.008504 0.233E-04 38348.4888
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1039 -209.576098 0.145E-03 0.360187 0.947E-03 0.008505 0.232E-04 38390.6781
1043 -209.576095 0.144E-03 0.360156 0.944E-03 0.008505 0.231E-04 38431.5607
1044 -209.576097 0.144E-03 0.360177 0.944E-03 0.008505 0.231E-04 38435.5263
1047 -209.576090 0.144E-03 0.360130 0.942E-03 0.008504 0.231E-04 38469.8762
1052 -209.576102 0.144E-03 0.360205 0.940E-03 0.008506 0.230E-04 38521.0906
1054 -209.576105 0.144E-03 0.360224 0.939E-03 0.008506 0.230E-04 38534.0099
1057 -209.576110 0.143E-03 0.360272 0.937E-03 0.008506 0.229E-04 38556.1362
1062 -209.576123 0.143E-03 0.360362 0.933E-03 0.008508 0.228E-04 38597.0397
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1070 -209.576137 0.142E-03 0.360476 0.931E-03 0.008510 0.228E-04 38688.3672
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1074 -209.576150 0.143E-03 0.360558 0.932E-03 0.008512 0.228E-04 38723.8592
1078 -209.576160 0.143E-03 0.360629 0.932E-03 0.008514 0.228E-04 38769.5099
1080 -209.576153 0.142E-03 0.360591 0.931E-03 0.008513 0.228E-04 38807.6175
1089 -209.576144 0.142E-03 0.360529 0.925E-03 0.008511 0.226E-04 38883.1657
1091 -209.576142 0.141E-03 0.360512 0.924E-03 0.008511 0.226E-04 38890.4131
1096 -209.576122 0.141E-03 0.360383 0.923E-03 0.008508 0.226E-04 38938.7100
1103 -209.576135 0.141E-03 0.360484 0.921E-03 0.008509 0.225E-04 38975.8147
1107 -209.576141 0.141E-03 0.360524 0.920E-03 0.008510 0.225E-04 39030.6789
1108 -209.576144 0.140E-03 0.360544 0.920E-03 0.008511 0.224E-04 39035.5866
1110 -209.576146 0.140E-03 0.360568 0.918E-03 0.008511 0.224E-04 39060.8741
1118 -209.576160 0.139E-03 0.360666 0.913E-03 0.008513 0.223E-04 39108.2001
1122 -209.576165 0.140E-03 0.360683 0.913E-03 0.008514 0.223E-04 39145.2342
1126 -209.576166 0.139E-03 0.360678 0.911E-03 0.008515 0.223E-04 39188.8658
1127 -209.576158 0.139E-03 0.360625 0.912E-03 0.008513 0.223E-04 39201.4217
1128 -209.576151 0.139E-03 0.360579 0.912E-03 0.008512 0.223E-04 39229.7838
1133 -209.576147 0.139E-03 0.360553 0.911E-03 0.008512 0.222E-04 39267.8147
1134 -209.576145 0.139E-03 0.360538 0.910E-03 0.008511 0.222E-04 39275.8189
1141 -209.576138 0.139E-03 0.360505 0.908E-03 0.008510 0.222E-04 39313.3355
1145 -209.576135 0.138E-03 0.360493 0.906E-03 0.008509 0.221E-04 39364.0624
1147 -209.576130 0.138E-03 0.360457 0.905E-03 0.008509 0.221E-04 39367.6363
1149 -209.576131 0.138E-03 0.360456 0.904E-03 0.008509 0.221E-04 39394.6729
1153 -209.576141 0.138E-03 0.360508 0.903E-03 0.008511 0.221E-04 39431.8752
1155 -209.576135 0.138E-03 0.360459 0.902E-03 0.008510 0.221E-04 39443.0274
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