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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 furan
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/06/2021 15:38:19
===============
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 : furan
Task server running : tcp://10.131.12.63:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000267 s ] [ CPU TIME: 0.029493 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016258 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051959 s ] [ CPU TIME: 0.272628 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097126 s ] [ CPU TIME: 6.009492 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099740 s ] [ CPU TIME: 6.344236 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102581 s ] [ CPU TIME: 6.705348 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016647 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107776 s ] [ CPU TIME: 7.355713 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016647 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127478 s ] [ CPU TIME: 9.858536 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016647 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128394 s ] [ CPU TIME: 9.975221 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139736 s ] [ CPU TIME: 11.384546 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161854 s ] [ CPU TIME: 14.175716 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.170363 s ] [ CPU TIME: 15.203572 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177332 s ] [ CPU TIME: 16.089552 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202217 s ] [ CPU TIME: 19.245279 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292284 s ] [ CPU TIME: 26.425022 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295212 s ] [ CPU TIME: 26.801700 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.310364 s ] [ CPU TIME: 28.726666 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.341845 s ] [ CPU TIME: 32.725502 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.349164 s ] [ CPU TIME: 33.655879 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0737 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 64.6799888610840 MB
Number of AO integrals : 5467665
cpu time : 227.823312000000 s
wall time : 2.14416599273682 s ( x 106.252646843450 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.109402 GB ] [ VIRT MEM : 8.890354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.250291 s ] [ CPU TIME: 235.001587 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.623272 GB ] [ VIRT MEM : 11.258938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.376755 s ] [ CPU TIME: 246.502092 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.623272 GB ] [ VIRT MEM : 11.258938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.377757 s ] [ CPU TIME: 246.632980 s ] <<<<< ..
27.36842 % in 1.83657789230347 s 20.5000038146973 MB
Molecular integrals provided:
Size of MO map 69.8226852416992 MB
Number of MO integrals: 4413210
cpu time : 239.317607000000 s
wall time : 2.47399401664734 s ( x 96.7333006424623 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.345448 GB ] [ VIRT MEM : 9.210052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.723810 s ] [ CPU TIME: 474.258702 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.345448 GB ] [ VIRT MEM : 9.210052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.725586 s ] [ CPU TIME: 474.485239 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.345448 GB ] [ VIRT MEM : 9.210052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.737363 s ] [ CPU TIME: 475.981853 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.345448 GB ] [ VIRT MEM : 9.210052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.738513 s ] [ CPU TIME: 476.128434 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.348366 GB ] [ VIRT MEM : 9.213039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.742885 s ] [ CPU TIME: 476.686165 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.349110 GB ] [ VIRT MEM : 9.213039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.746387 s ] [ CPU TIME: 477.132353 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.349110 GB ] [ VIRT MEM : 9.213039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.747537 s ] [ CPU TIME: 477.278586 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.941814 GB ] [ VIRT MEM : 11.333286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.877592 s ] [ CPU TIME: 493.917917 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.941814 GB ] [ VIRT MEM : 11.333286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.878746 s ] [ CPU TIME: 494.068207 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.941814 GB ] [ VIRT MEM : 11.333286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.910541 s ] [ CPU TIME: 498.107439 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.949356 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.023605 s ] [ CPU TIME: 512.317350 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.949501 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.061062 s ] [ CPU TIME: 517.112691 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.949501 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.061908 s ] [ CPU TIME: 517.222710 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.949615 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.102308 s ] [ CPU TIME: 522.391529 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.949615 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.103277 s ] [ CPU TIME: 522.515118 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.949615 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.103516 s ] [ CPU TIME: 522.546217 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297632074
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.949615 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.104460 s ] [ CPU TIME: 522.665662 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.954754 GB ] [ VIRT MEM : 11.401215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.147189 s ] [ CPU TIME: 528.095082 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.401348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.254278 s ] [ CPU TIME: 541.685629 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.255101 s ] [ CPU TIME: 541.788652 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.256142 s ] [ CPU TIME: 541.923507 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.256901 s ] [ CPU TIME: 542.020274 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.257622 s ] [ CPU TIME: 542.111546 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.261781 s ] [ CPU TIME: 542.640051 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.262489 s ] [ CPU TIME: 542.730668 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.360679 s ] [ CPU TIME: 555.201983 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.361439 s ] [ CPU TIME: 555.298859 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.362177 s ] [ CPU TIME: 555.392653 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.003685 GB ] [ VIRT MEM : 11.486446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.386578 s ] [ CPU TIME: 558.425247 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.003685 GB ] [ VIRT MEM : 11.486446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.400611 s ] [ CPU TIME: 560.208588 s ] <<<<< ..
* Energy of state 1 -228.6402925359999
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.890979 s ] [ CPU TIME: 622.023137 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.891986 s ] [ CPU TIME: 622.151484 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.897208 s ] [ CPU TIME: 622.814993 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.913208 s ] [ CPU TIME: 624.847582 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.913771 s ] [ CPU TIME: 624.919655 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.004066 GB ] [ VIRT MEM : 11.486736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.914984 s ] [ CPU TIME: 625.073883 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6402925359999
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 85
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.007851 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.043218 s ] [ CPU TIME: 639.439862 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.008186 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.158611 s ] [ CPU TIME: 651.670470 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.008186 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.162464 s ] [ CPU TIME: 651.670712 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.008186 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.163577 s ] [ CPU TIME: 651.670949 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.008186 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.164323 s ] [ CPU TIME: 651.671176 s ] <<<<< ..
Overlap of perturbed states:
0.183200512989844
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.5509245797706939E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64029254
# PT2 -0.65217598 0.00000000
# rPT2 -0.55119650 0.00000000
#
# E+PT2 -229.29246852 0.00000000
# E+rPT2 -229.19148904 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.640292536000
Variance = 2.49864913520799 +/- 0.000000000000000E+000
PT norm = 0.428019290441265 +/- 0.000000000000000E+000
PT2 = -0.652175981375678 +/- 0.000000000000000E+000
rPT2 = -0.551196499845734 +/- 0.000000000000000E+000
E+PT2 = -229.292468517376 +/- 0.000000000000000E+000
E+rPT2 = -229.191489035846 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.008453 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.369591 s ] [ CPU TIME: 651.879590 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 = 161.108229763207
Ven = -857.945040202214
Vee = 239.592091139519
Vecp = 0.000000000000000E+000
T = 228.604426763488
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.016209 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.579849 s ] [ CPU TIME: 678.554437 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.016212 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.583849 s ] [ CPU TIME: 679.061089 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.016212 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.587432 s ] [ CPU TIME: 679.510929 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.016212 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.759624 s ] [ CPU TIME: 701.359330 s ] <<<<< ..
* Saved determinants 5
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.018509 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.470075 s ] [ CPU TIME: 752.436743 s ] <<<<< ..
* Energy of state 1 -228.6715923198177
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.018711 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.751434 s ] [ CPU TIME: 788.184339 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 : 1.018711 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.751814 s ] [ CPU TIME: 788.234409 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6715923198177
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.169839940327176
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5114149718923073E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.67159232
# PT2 -0.61380433 0.00000000
# rPT2 -0.52469087 0.00000000
#
# E+PT2 -229.28539665 0.00000000
# E+rPT2 -229.19628319 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.671592319818
Variance = 2.39545102763737 +/- 0.000000000000000E+000
PT norm = 0.412116415988463 +/- 0.000000000000000E+000
PT2 = -0.613804331551846 +/- 0.000000000000000E+000
rPT2 = -0.524690866154031 +/- 0.000000000000000E+000
E+PT2 = -229.285396651370 +/- 0.000000000000000E+000
E+rPT2 = -229.196283185972 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.977471769842
Vee = 239.542570537968
Vecp = 0.000000000000000E+000
T = 228.655079148849
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5512 -229.29118553
=========== ===================
* Saved determinants 10
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.028057 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.522185 s ] [ CPU TIME: 907.703477 s ] <<<<< ..
* Energy of state 1 -228.7041022826526
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.028072 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.092927 s ] [ CPU TIME: 968.422213 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 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.028072 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.093328 s ] [ CPU TIME: 968.475371 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7041022826526
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.158487636855917
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1084660782116531
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.70410228
# PT2 -0.57884914 0.00000000
# rPT2 -0.49965932 0.00000000
#
# E+PT2 -229.28295142 0.00000000
# E+rPT2 -229.20376160 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.704102282653
Variance = 2.29123659518362 +/- 0.000000000000000E+000
PT norm = 0.398105057561339 +/- 0.000000000000000E+000
PT2 = -0.578849141728263 +/- 0.000000000000000E+000
rPT2 = -0.499659317296845 +/- 0.000000000000000E+000
E+PT2 = -229.282951424381 +/- 0.000000000000000E+000
E+rPT2 = -229.203761599949 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.021919209505
Vee = 239.500847396566
Vecp = 0.000000000000000E+000
T = 228.708739767079
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5247 -229.35303959
-0.5512 -229.32194492
=========== ===================
* Saved determinants 20
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.030029 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.761439 s ] [ CPU TIME: 1090.319811 s ] <<<<< ..
* Energy of state 1 -228.7370902011683
* S^2 of state 1 0.8528251913817821E-02
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.030048 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.156654 s ] [ CPU TIME: 1137.247141 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 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.030048 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.157062 s ] [ CPU TIME: 1137.298198 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7370902011683
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.143383870153435
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1653185420745878
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.73709020
# PT2 -0.54136540 0.00000000
# rPT2 -0.47347651 0.00000000
#
# E+PT2 -229.27845560 0.00000000
# E+rPT2 -229.21056671 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 8.528251913817821E-003
E = -228.737090201168
Variance = 2.20200055828308 +/- 0.000000000000000E+000
PT norm = 0.378660626621564 +/- 0.000000000000000E+000
PT2 = -0.541365401004884 +/- 0.000000000000000E+000
rPT2 = -0.473476507003930 +/- 0.000000000000000E+000
E+PT2 = -229.278455602173 +/- 0.000000000000000E+000
E+rPT2 = -229.210566708172 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.041996099052
Vee = 239.450076965458
Vecp = 0.000000000000000E+000
T = 228.746599169218
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4997 -229.33362679
-0.5247 -229.34271091
-0.5512 -229.32880662
=========== ===================
* Saved determinants 40
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.033894 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.994099 s ] [ CPU TIME: 1231.628726 s ] <<<<< ..
* Energy of state 1 -228.7691209855337
* S^2 of state 1 0.1159909131590171E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.033966 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.467654 s ] [ CPU TIME: 1290.037784 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 30
* Number of unique alpha determinants 30
.. >>>>> [ RES MEM : 1.033966 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.468064 s ] [ CPU TIME: 1290.089963 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7691209855337
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.133509639512968
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2191609482332464
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.76912099
# PT2 -0.50808134 0.00000000
# rPT2 -0.44823734 0.00000000
#
# E+PT2 -229.27720233 0.00000000
# E+rPT2 -229.21735832 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.159909131590171E-002
E = -228.769120985534
Variance = 2.09021291716262 +/- 0.000000000000000E+000
PT norm = 0.365389709095601 +/- 0.000000000000000E+000
PT2 = -0.508081343733071 +/- 0.000000000000000E+000
rPT2 = -0.448237338282696 +/- 0.000000000000000E+000
E+PT2 = -229.277202329267 +/- 0.000000000000000E+000
E+rPT2 = -229.217358323816 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.002099451896
Vee = 239.365002725978
Vecp = 0.000000000000000E+000
T = 228.759745977177
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4735 -229.33797465
-0.4997 -229.33582620
-0.5247 -229.34029498
-0.5512 -229.33206708
=========== ===================
* Saved determinants 80
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.038315 GB ] [ VIRT MEM : 11.650742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.870796 s ] [ CPU TIME: 1448.793017 s ] <<<<< ..
* Energy of state 1 -228.8067878537368
* S^2 of state 1 0.6685670040835150E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.038532 GB ] [ VIRT MEM : 11.650742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.129779 s ] [ CPU TIME: 1481.624098 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 46
* Number of unique alpha determinants 47
.. >>>>> [ RES MEM : 1.038532 GB ] [ VIRT MEM : 11.650742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.130243 s ] [ CPU TIME: 1481.683965 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8067878537368
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.121276281416366
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2808957695417301
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.80678785
# PT2 -0.46925766 0.00000000
# rPT2 -0.41850315 0.00000000
#
# E+PT2 -229.27604551 0.00000000
# E+rPT2 -229.22529100 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 6.685670040835150E-003
E = -228.806787853737
Variance = 1.96204669845319 +/- 0.000000000000000E+000
PT norm = 0.348247442799464 +/- 0.000000000000000E+000
PT2 = -0.469257656742442 +/- 0.000000000000000E+000
rPT2 = -0.418503150846719 +/- 0.000000000000000E+000
E+PT2 = -229.276045510479 +/- 0.000000000000000E+000
E+rPT2 = -229.225291004583 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.019667610280
Vee = 239.306876702556
Vecp = 0.000000000000000E+000
T = 228.797773290779
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4482 -229.33694201
-0.4735 -229.33738124
-0.4997 -229.33644192
-0.5247 -229.33898441
-0.5512 -229.33386877
=========== ===================
* Saved determinants 160
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.045574 GB ] [ VIRT MEM : 11.828629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.986564 s ] [ CPU TIME: 1583.995140 s ] <<<<< ..
* Energy of state 1 -228.8515139319604
* S^2 of state 1 0.8038667809175481E-02
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.045738 GB ] [ VIRT MEM : 11.828629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.716519 s ] [ CPU TIME: 1646.002196 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 89
* Number of unique alpha determinants 88
.. >>>>> [ RES MEM : 1.045773 GB ] [ VIRT MEM : 11.828629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.717095 s ] [ CPU TIME: 1646.075965 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8515139319604
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.107144232188661
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3521192178109318
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.85151393
# PT2 -0.42412427 0.00000000
# rPT2 -0.38307951 0.00000000
#
# E+PT2 -229.27563820 0.00000000
# E+rPT2 -229.23459344 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 8.038667809175481E-003
E = -228.851513931960
Variance = 1.81694524952193 +/- 0.000000000000000E+000
PT norm = 0.327328935764410 +/- 0.000000000000000E+000
PT2 = -0.424124272065945 +/- 0.000000000000000E+000
rPT2 = -0.383079511896579 +/- 0.000000000000000E+000
E+PT2 = -229.275638204026 +/- 0.000000000000000E+000
E+rPT2 = -229.234593443857 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.030617102912
Vee = 239.240421607045
Vecp = 0.000000000000000E+000
T = 228.830451800700
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4185 -229.33519220
-0.4482 -229.33592056
-0.4735 -229.33645606
-0.4997 -229.33617137
-0.5247 -229.33781861
-0.5512 -229.33465555
=========== ===================
* Saved determinants 320
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.055359 GB ] [ VIRT MEM : 12.047550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.300087 s ] [ CPU TIME: 1800.606685 s ] <<<<< ..
* Energy of state 1 -228.8996988378086
* S^2 of state 1 0.1574173019606676E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.055359 GB ] [ VIRT MEM : 12.047550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.730957 s ] [ CPU TIME: 1855.171259 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 136
* Number of unique alpha determinants 136
.. >>>>> [ RES MEM : 1.055359 GB ] [ VIRT MEM : 12.047550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.731763 s ] [ CPU TIME: 1855.275140 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8996988378086
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
9.194540591435772E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4266891368003968
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.89969884
# PT2 -0.37616143 0.00000000
# rPT2 -0.34448740 0.00000000
#
# E+PT2 -229.27586027 0.00000000
# E+rPT2 -229.24418623 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.574173019606676E-002
E = -228.899698837809
Variance = 1.66832397515575 +/- 0.000000000000000E+000
PT norm = 0.303225008721836 +/- 0.000000000000000E+000
PT2 = -0.376161429671030 +/- 0.000000000000000E+000
rPT2 = -0.344487396195458 +/- 0.000000000000000E+000
E+PT2 = -229.275860267480 +/- 0.000000000000000E+000
E+rPT2 = -229.244186234004 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.059466268504
Vee = 239.178528971766
Vecp = 0.000000000000000E+000
T = 228.873008695722
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3831 -229.32981500
-0.4185 -229.33217750
-0.4482 -229.33349679
-0.4735 -229.33437824
-0.4997 -229.33463962
-0.5247 -229.33598957
-0.5512 -229.33415108
=========== ===================
* Saved determinants 640
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.073669 GB ] [ VIRT MEM : 12.595039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.738825 s ] [ CPU TIME: 2128.611219 s ] <<<<< ..
* Energy of state 1 -228.9578674294866
* S^2 of state 1 0.1610369722499610E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.073669 GB ] [ VIRT MEM : 12.595039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.026356 s ] [ CPU TIME: 2231.650768 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 200
* Number of unique alpha determinants 200
.. >>>>> [ RES MEM : 1.073769 GB ] [ VIRT MEM : 12.595039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.027126 s ] [ CPU TIME: 2231.750177 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9578674294866
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
7.631877539037399E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5123949896274154
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.95786743
# PT2 -0.32218150 0.00000000
# rPT2 -0.29933650 0.00000000
#
# E+PT2 -229.28004893 0.00000000
# E+rPT2 -229.25720393 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.610369722499610E-002
E = -228.957867429487
Variance = 1.48417507384557 +/- 0.000000000000000E+000
PT norm = 0.276258529986630 +/- 0.000000000000000E+000
PT2 = -0.322181495820392 +/- 0.000000000000000E+000
rPT2 = -0.299336500660353 +/- 0.000000000000000E+000
E+PT2 = -229.280048925307 +/- 0.000000000000000E+000
E+rPT2 = -229.257203930147 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.069303177269
Vee = 239.097084932396
Vecp = 0.000000000000000E+000
T = 228.906121052179
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3445 -229.34350724
-0.3831 -229.33792480
-0.4185 -229.33655521
-0.4482 -229.33625152
-0.4735 -229.33626603
-0.4997 -229.33611913
-0.5247 -229.33678914
=========== ===================
* Number of unique alpha determinants 333
* Number of unique beta determinants 333
* Saved determinants 1280
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.046627 s ] [ CPU TIME: 2530.148572 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.048255 s ] [ CPU TIME: 2530.342103 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.077544 s ] [ CPU TIME: 2534.063744 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.078389 s ] [ CPU TIME: 2534.171816 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.082388 s ] [ CPU TIME: 2534.679764 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.082633 s ] [ CPU TIME: 2534.711725 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) 0.3684364259243011E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -228.9578674295 0.016104 0.145E-01
1 -229.0162828832 0.016393 0.221E-03
2 -229.0171397396 0.016813 0.100E-04
3 -229.0171817321 0.016953 0.417E-06
4 -229.0171832948 0.016968 0.214E-07
5 -229.0171833831 0.016968 0.104E-08
6 -229.0171833879 0.016967 0.509E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.086838 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.107229 s ] [ CPU TIME: 2537.847008 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.086838 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.107484 s ] [ CPU TIME: 2537.881122 s ] <<<<< ..
* Energy of state 1 -229.0171833879328
* S^2 of state 1 0.1696722520326081E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.086849 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.670240 s ] [ CPU TIME: 2599.503044 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.086849 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.677116 s ] [ CPU TIME: 2600.378318 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0171833879328
.. >>>>> [ RES MEM : 1.086853 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.679613 s ] [ CPU TIME: 2600.700110 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
.. >>>>> [ RES MEM : 1.086853 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.685842 s ] [ CPU TIME: 2601.493506 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) 0.3234620243310928E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.286275 0.332E-04 1.297264 0.319E-02 0.061509 0.416E-04 1.0854
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.150902124241342E-002
-------
.. >>>>> [ RES MEM : 1.109650 GB ] [ VIRT MEM : 12.643074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.081784 s ] [ CPU TIME: 2776.049098 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.109650 GB ] [ VIRT MEM : 12.643074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.088722 s ] [ CPU TIME: 2776.943932 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5959946614613270
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.01718339
# PT2 -0.26902336 0.00005269
# rPT2 -0.25343483 0.00004964
#
# E+PT2 -229.28620674 0.00005269
# E+rPT2 -229.27061822 0.00004964
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.696722520326081E-002
E = -229.017183387933
Variance = 1.29631149144259 +/- 7.643987605651745E-004
PT norm = 0.248010123265994 +/- 1.042828701887170E-005
PT2 = -0.269023356018187 +/- 5.269224073017329E-005
rPT2 = -0.253434827810805 +/- 4.963899474778003E-005
E+PT2 = -229.286206743951 +/- 5.269224073017329E-005
E+rPT2 = -229.270618215744 +/- 4.963899474778003E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.085992536642
Vee = 239.017029412663
Vecp = 0.000000000000000E+000
T = 228.943549972838
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2993 -229.34468190
-0.3445 -229.34416057
-0.3831 -229.34106536
-0.4185 -229.33952753
-0.4482 -229.33878772
-0.4735 -229.33841968
-0.4997 -229.33803828
=========== ===================
* Number of unique alpha determinants 600
* Number of unique beta determinants 599
* Saved determinants 2560
.. >>>>> [ RES MEM : 1.110516 GB ] [ VIRT MEM : 12.643074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.925076 s ] [ CPU TIME: 2864.095428 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) 0.6878737360239029E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.0171833879 0.016967 0.140E-01
1 -229.0708794731 0.015835 0.265E-03
2 -229.0718934009 0.016071 0.255E-04
3 -229.0719625050 0.015936 0.139E-05
4 -229.0719677330 0.015891 0.827E-07
5 -229.0719680523 0.015884 0.430E-08
6 -229.0719680700 0.015881 0.298E-09
7 -229.0719680713 0.015881 0.175E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.112122 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.000269 s ] [ CPU TIME: 2873.669162 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.112122 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.000529 s ] [ CPU TIME: 2873.704447 s ] <<<<< ..
* Energy of state 1 -229.0719680712826
* S^2 of state 1 0.1588075092207331E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.112125 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.789631 s ] [ CPU TIME: 2945.404371 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 63
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.112125 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.795433 s ] [ CPU TIME: 2946.144755 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0719680712826
.. >>>>> [ RES MEM : 1.112144 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.797437 s ] [ CPU TIME: 2946.401669 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 63
.. >>>>> [ RES MEM : 1.112144 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.802334 s ] [ CPU TIME: 2947.026546 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) 0.5690025240182876E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.296652 0.569E-03 1.152110 0.439E-02 0.048609 0.836E-04 1.9017
63 -229.296706 0.296E-04 1.154736 0.310E-03 0.048581 0.366E-05 2.9167
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.858132198640449E-002
-------
.. >>>>> [ RES MEM : 1.166805 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.005292 s ] [ CPU TIME: 3352.728400 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 63
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.166805 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.010466 s ] [ CPU TIME: 3353.391034 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6666713621062577
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.07196807
# PT2 -0.22473532 0.00001554
# rPT2 -0.21432322 0.00001482
#
# E+PT2 -229.29670340 0.00001554
# E+rPT2 -229.28629129 0.00001482
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.588075092207331E-002
E = -229.071968071283
Variance = 1.15467853173099 +/- 1.723332346328665E-004
PT norm = 0.220411710184383 +/- 4.533427685711536E-006
PT2 = -0.224735324948658 +/- 1.554404212124983E-005
rPT2 = -0.214323219607732 +/- 1.482387850644108E-005
E+PT2 = -229.296703396231 +/- 1.554404212124983E-005
E+rPT2 = -229.286291290890 +/- 1.482387850644108E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.103281029508
Vee = 238.949943379866
Vecp = 0.000000000000000E+000
T = 228.973139815153
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2534 -229.37217638
-0.2993 -229.35849234
-0.3445 -229.35330557
-0.3831 -229.34909621
-0.4185 -229.34652200
-0.4482 -229.34495023
-0.4735 -229.34393692
=========== ===================
* Number of unique alpha determinants 1070
* Number of unique beta determinants 1069
* Saved determinants 5120
.. >>>>> [ RES MEM : 1.169353 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.550381 s ] [ CPU TIME: 3472.062591 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1293155178427696E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.0719680713 0.015881 0.133E-01
1 -229.1257079458 0.013150 0.317E-03
2 -229.1268685431 0.013363 0.379E-04
3 -229.1269507659 0.013231 0.178E-05
4 -229.1269574910 0.013203 0.197E-06
5 -229.1269582368 0.013211 0.179E-07
6 -229.1269583075 0.013216 0.149E-08
7 -229.1269583133 0.013218 0.101E-09
8 -229.1269583138 0.013218 0.699E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.174419 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.634272 s ] [ CPU TIME: 3482.758221 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.174419 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.634537 s ] [ CPU TIME: 3482.795877 s ] <<<<< ..
* Energy of state 1 -229.1269583137562
* S^2 of state 1 0.1321845066267527E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.174656 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.071705 s ] [ CPU TIME: 3536.362936 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 79
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.174755 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.076693 s ] [ CPU TIME: 3537.000199 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.1269583137562
.. >>>>> [ RES MEM : 1.174870 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.079207 s ] [ CPU TIME: 3537.321103 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 79
.. >>>>> [ RES MEM : 1.174870 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.082635 s ] [ CPU TIME: 3537.758963 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) 0.1060079947113991
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.310047 0.144E-03 1.020742 0.416E-02 0.036706 0.316E-04 3.5591
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.674706924299694E-002
-------
.. >>>>> [ RES MEM : 1.292854 GB ] [ VIRT MEM : 12.828228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.006594 s ] [ CPU TIME: 4036.676373 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 79
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.292854 GB ] [ VIRT MEM : 12.828228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.010717 s ] [ CPU TIME: 4037.205287 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7322513358646658
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.12695831
# PT2 -0.18334426 0.00007479
# rPT2 -0.17684570 0.00007214
#
# E+PT2 -229.31030258 0.00007479
# E+rPT2 -229.30380401 0.00007214
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.321845066267527E-002
E = -229.126958313756
Variance = 1.02213344687037 +/- 7.562345761446817E-004
PT norm = 0.191695250966207 +/- 2.234212646117995E-005
PT2 = -0.183344261800842 +/- 7.479491588369361E-005
rPT2 = -0.176845700595725 +/- 7.214384115723300E-005
E+PT2 = -229.310302575557 +/- 7.479491588369361E-005
E+rPT2 = -229.303804014352 +/- 7.214384115723300E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.120795107756
Vee = 238.883857786269
Vecp = 0.000000000000000E+000
T = 229.001749244524
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2143 -229.38644155
-0.2534 -229.37995519
-0.2993 -229.36926083
-0.3445 -229.36289360
-0.3831 -229.35806944
-0.4185 -229.35480295
-0.4482 -229.35260548
=========== ===================
* Number of unique alpha determinants 2027
* Number of unique beta determinants 2025
* Saved determinants 10240
.. >>>>> [ RES MEM : 1.295094 GB ] [ VIRT MEM : 12.828228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.032183 s ] [ CPU TIME: 4158.495749 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) 0.2512641251087189E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.1269583138 0.013218 0.109E-01
1 -229.1728617267 0.010497 0.275E-03
2 -229.1738982781 0.010831 0.375E-04
3 -229.1739788983 0.010839 0.447E-05
4 -229.1739898664 0.010886 0.316E-06
5 -229.1739911212 0.010908 0.309E-07
6 -229.1739912443 0.010913 0.319E-08
7 -229.1739912572 0.010913 0.335E-09
8 -229.1739912587 0.010913 0.315E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.304775 GB ] [ VIRT MEM : 12.838017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.127393 s ] [ CPU TIME: 4170.673879 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.301769 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.128150 s ] [ CPU TIME: 4170.773971 s ] <<<<< ..
* Energy of state 1 -229.1739912586514
* S^2 of state 1 0.1091335133735263E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.301769 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.247928 s ] [ CPU TIME: 4255.482202 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 91
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.301857 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.253585 s ] [ CPU TIME: 4256.205974 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -229.1739912586514
.. >>>>> [ RES MEM : 1.302822 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.258310 s ] [ CPU TIME: 4256.810611 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 91
.. >>>>> [ RES MEM : 1.302822 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.260530 s ] [ CPU TIME: 4257.094437 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10520
* Number of fragmented tasks 280
* Number of threads for PT2 128
* Memory (Gb) 0.2042892009019852
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.321921 0.200E-03 0.894268 0.467E-02 0.027358 0.432E-04 3.6893
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.740158132690762E-002
-------
.. >>>>> [ RES MEM : 1.555157 GB ] [ VIRT MEM : 13.070923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.487504 s ] [ CPU TIME: 4792.223217 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 91
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.555157 GB ] [ VIRT MEM : 13.070923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.489667 s ] [ CPU TIME: 4792.503663 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7857721031445354
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.17399126
# PT2 -0.14864534 0.00016874
# rPT2 -0.14468085 0.00016424
#
# E+PT2 -229.32263660 0.00016874
# E+rPT2 -229.31867211 0.00016424
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.091335133735263E-002
E = -229.173991258651
Variance = 0.903559731851562 +/- 1.889660907281128E-003
PT norm = 0.165534230076162 +/- 5.300248346828534E-005
PT2 = -0.148645337404748 +/- 1.687437230683173E-004
rPT2 = -0.144680853238293 +/- 1.642431996750304E-004
E+PT2 = -229.322636596056 +/- 1.687437230683173E-004
E+rPT2 = -229.318672111890 +/- 1.642431996750304E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.115812241201
Vee = 238.818010986008
Vecp = 0.000000000000000E+000
T = 229.015580233335
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1768 -229.38555037
-0.2143 -229.38598316
-0.2534 -229.38244902
-0.2993 -229.37489060
-0.3445 -229.36920766
-0.3831 -229.36465362
-0.4185 -229.36133691
=========== ===================
* Number of unique alpha determinants 3873
* Number of unique beta determinants 3869
* Saved determinants 20480
.. >>>>> [ RES MEM : 1.557972 GB ] [ VIRT MEM : 13.070923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.968543 s ] [ CPU TIME: 5004.657567 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) 0.4915920644998550E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.1739912587 0.010913 0.856E-02
1 -229.2115866957 0.006786 0.291E-03
2 -229.2125863305 0.006848 0.523E-04
3 -229.2126798581 0.006754 0.327E-05
4 -229.2126915535 0.006705 0.317E-06
5 -229.2126929472 0.006687 0.416E-07
6 -229.2126931260 0.006680 0.548E-08
7 -229.2126931496 0.006677 0.718E-09
8 -229.2126931527 0.006676 0.804E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.575550 GB ] [ VIRT MEM : 13.097309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.197385 s ] [ CPU TIME: 5033.931049 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.566376 GB ] [ VIRT MEM : 13.081669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.198954 s ] [ CPU TIME: 5034.135435 s ] <<<<< ..
* Energy of state 1 -229.2126931527309
* S^2 of state 1 0.6676307462241972E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.566376 GB ] [ VIRT MEM : 13.081669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.341078 s ] [ CPU TIME: 5142.729603 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.566376 GB ] [ VIRT MEM : 13.081669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.346853 s ] [ CPU TIME: 5143.326891 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.2126931527309
.. >>>>> [ RES MEM : 1.558254 GB ] [ VIRT MEM : 13.074657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.352421 s ] [ CPU TIME: 5144.040470 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.554558 GB ] [ VIRT MEM : 13.070923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.353974 s ] [ CPU TIME: 5144.240360 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21152
* Number of fragmented tasks 336
* Number of threads for PT2 128
* Memory (Gb) 0.4007848486304283
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.333897 0.318E-03 0.799360 0.247E-02 0.020409 0.119E-03 5.0738
24 -229.334479 0.120E-03 0.806562 0.126E-02 0.020451 0.154E-04 6.3140
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.045159484743062E-002
-------
.. >>>>> [ RES MEM : 2.002228 GB ] [ VIRT MEM : 13.521103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.397518 s ] [ CPU TIME: 6040.869792 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.002228 GB ] [ VIRT MEM : 13.521103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.399460 s ] [ CPU TIME: 6041.120975 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8267172702728011
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.21269315
# PT2 -0.12178487 0.00010266
# rPT2 -0.11934409 0.00010060
#
# E+PT2 -229.33447802 0.00010266
# E+rPT2 -229.33203724 0.00010060
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 6.676307462241972E-003
E = -229.212693152731
Variance = 0.806516795278079 +/- 1.151966946864573E-003
PT norm = 0.143009072605309 +/- 4.512340986952730E-005
PT2 = -0.121784867566683 +/- 1.026579096738889E-004
rPT2 = -0.119344090578731 +/- 1.006004696276039E-004
E+PT2 = -229.334478020298 +/- 1.026579096738889E-004
E+rPT2 = -229.332037243310 +/- 1.006004696276039E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.082484838243
Vee = 238.745355100831
Vecp = 0.000000000000000E+000
T = 229.016206821474
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1447 -229.39499120
-0.1768 -229.39014056
-0.2143 -229.38860206
-0.2534 -229.38550071
-0.2993 -229.37944078
-0.3445 -229.37436357
-0.3831 -229.37014386
=========== ===================
* Number of unique alpha determinants 7447
* Number of unique beta determinants 7446
* Saved determinants 40960
.. >>>>> [ RES MEM : 2.003349 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.874903 s ] [ CPU TIME: 6205.862665 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) 0.9660542011260986E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2126931527 0.006676 0.597E-02
1 -229.2408147988 0.004493 0.260E-03
2 -229.2415178065 0.004588 0.549E-04
3 -229.2416003389 0.004591 0.264E-05
4 -229.2416102487 0.004585 0.284E-06
5 -229.2416114241 0.004584 0.339E-07
6 -229.2416115686 0.004583 0.475E-08
7 -229.2416115899 0.004582 0.723E-09
8 -229.2416115931 0.004582 0.999E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.037666 GB ] [ VIRT MEM : 13.575706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.411219 s ] [ CPU TIME: 6274.485523 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.019451 GB ] [ VIRT MEM : 13.543472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.413694 s ] [ CPU TIME: 6274.805014 s ] <<<<< ..
* Energy of state 1 -229.2416115931237
* S^2 of state 1 0.4581882327307810E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.998062 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.949619 s ] [ CPU TIME: 6405.784960 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.999939 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.963413 s ] [ CPU TIME: 6407.552077 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.2416115931237
.. >>>>> [ RES MEM : 2.001095 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.973983 s ] [ CPU TIME: 6408.903540 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.001095 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.975288 s ] [ CPU TIME: 6409.072445 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 46675
* Number of fragmented tasks 4722
* Number of threads for PT2 128
* Memory (Gb) 0.7937756076455116
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.343293 0.954E-03 0.721775 0.943E-02 0.015667 0.101E-03 5.8585
15 -229.343680 0.349E-03 0.724491 0.396E-02 0.015733 0.383E-04 6.9973
20 -229.344008 0.329E-03 0.729031 0.377E-02 0.015749 0.365E-04 8.2090
27 -229.343964 0.256E-03 0.729183 0.297E-02 0.015734 0.324E-04 9.4617
32 -229.344045 0.181E-03 0.728419 0.196E-02 0.015763 0.221E-04 10.7903
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.576898950951548E-002
-------
.. >>>>> [ RES MEM : 2.669674 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.398338 s ] [ CPU TIME: 7864.099182 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.669674 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.399690 s ] [ CPU TIME: 7864.274398 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8557269712464907
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.24161159
# PT2 -0.10246208 0.00015596
# rPT2 -0.10087144 0.00015354
#
# E+PT2 -229.34407367 0.00015596
# E+rPT2 -229.34248303 0.00015354
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.581882327307810E-003
E = -229.241611593124
Variance = 0.728513264441493 +/- 1.745338472258955E-003
PT norm = 0.125574637206386 +/- 8.045065577182647E-005
PT2 = -0.102462080237717 +/- 1.559626834172733E-004
rPT2 = -0.100871439565401 +/- 1.535414892834866E-004
E+PT2 = -229.344073673361 +/- 1.559626834172733E-004
E+rPT2 = -229.342483032689 +/- 1.535414892834866E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.096977902823
Vee = 238.709947581609
Vecp = 0.000000000000000E+000
T = 229.037188964883
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1193 -229.39952313
-0.1447 -229.39705589
-0.1768 -229.39308288
-0.2143 -229.39103395
-0.2534 -229.38815336
-0.2993 -229.38299936
-0.3445 -229.37843044
=========== ===================
* Number of unique alpha determinants 13990
* Number of unique beta determinants 13989
* Saved determinants 81920
.. >>>>> [ RES MEM : 2.669468 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.088801 s ] [ CPU TIME: 8022.673940 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) 0.1883222423493862
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2416115931 0.004582 0.409E-02
1 -229.2628174367 0.003337 0.247E-03
2 -229.2633983527 0.003437 0.475E-04
3 -229.2634765429 0.003450 0.316E-05
4 -229.2634878253 0.003446 0.339E-06
5 -229.2634893584 0.003447 0.445E-07
6 -229.2634895593 0.003448 0.673E-08
7 -229.2634895903 0.003447 0.112E-08
8 -229.2634895954 0.003447 0.186E-09
9 -229.2634895962 0.003447 0.303E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.771832 GB ] [ VIRT MEM : 14.283543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.722844 s ] [ CPU TIME: 8230.877780 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.731579 GB ] [ VIRT MEM : 14.219082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.727634 s ] [ CPU TIME: 8231.493597 s ] <<<<< ..
* Energy of state 1 -229.2634895962358
* S^2 of state 1 0.3446880683353465E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.691380 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.352063 s ] [ CPU TIME: 8352.931972 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.691380 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.366905 s ] [ CPU TIME: 8354.834329 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.2634895962358
.. >>>>> [ RES MEM : 2.707878 GB ] [ VIRT MEM : 14.189632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.383930 s ] [ CPU TIME: 8357.000129 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.707878 GB ] [ VIRT MEM : 14.189632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.385405 s ] [ CPU TIME: 8357.191602 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 95536
* Number of fragmented tasks 5764
* Number of threads for PT2 128
* Memory (Gb) 1.579757125675678
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.351985 0.138E-02 0.659922 0.159E-01 0.012739 0.133E-03 7.4911
4 -229.351614 0.112E-02 0.657829 0.121E-01 0.012678 0.111E-03 8.9988
5 -229.352120 0.970E-03 0.662731 0.102E-01 0.012734 0.103E-03 10.6834
6 -229.352036 0.818E-03 0.662390 0.855E-02 0.012723 0.843E-04 12.1456
7 -229.351640 0.800E-03 0.658545 0.821E-02 0.012680 0.838E-04 13.2696
8 -229.351828 0.699E-03 0.660478 0.724E-02 0.012701 0.730E-04 14.6884
9 -229.352019 0.650E-03 0.661203 0.650E-02 0.012737 0.742E-04 15.8835
11 -229.352029 0.662E-03 0.660987 0.678E-02 0.012740 0.683E-04 16.9403
13 -229.351730 0.572E-03 0.657537 0.626E-02 0.012718 0.543E-04 18.4751
15 -229.351819 0.485E-03 0.659038 0.524E-02 0.012718 0.472E-04 20.1817
18 -229.351965 0.441E-03 0.660504 0.489E-02 0.012732 0.415E-04 21.6004
20 -229.351982 0.431E-03 0.661593 0.492E-02 0.012722 0.403E-04 23.6052
23 -229.351909 0.389E-03 0.661630 0.440E-02 0.012703 0.365E-04 24.9692
25 -229.351847 0.349E-03 0.660941 0.389E-02 0.012698 0.339E-04 26.1171
27 -229.351744 0.339E-03 0.659758 0.373E-02 0.012690 0.332E-04 27.4997
29 -229.351761 0.263E-03 0.659460 0.289E-02 0.012699 0.271E-04 29.1970
31 -229.351801 0.236E-03 0.659852 0.260E-02 0.012703 0.251E-04 30.4424
33 -229.351832 0.223E-03 0.659986 0.244E-02 0.012709 0.240E-04 31.7933
35 -229.351737 0.225E-03 0.658927 0.249E-02 0.012701 0.231E-04 33.0674
37 -229.351696 0.203E-03 0.658688 0.222E-02 0.012694 0.222E-04 34.1341
41 -229.351725 0.174E-03 0.659042 0.192E-02 0.012697 0.192E-04 35.6555
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.270087413701814E-002
-------
.. >>>>> [ RES MEM : 3.923725 GB ] [ VIRT MEM : 15.407135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.959233 s ] [ CPU TIME: 13027.608411 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.923725 GB ] [ VIRT MEM : 15.407135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.961474 s ] [ CPU TIME: 13027.897904 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8767585535632016
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.26348960
# PT2 -0.08828230 0.00017670
# rPT2 -0.08717510 0.00017449
#
# E+PT2 -229.35177189 0.00017670
# E+rPT2 -229.35066469 0.00017449
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.446880683353465E-003
E = -229.263489596236
Variance = 0.659552086598130 +/- 1.943515324574318E-003
PT norm = 0.112698154984978 +/- 8.530127922988936E-005
PT2 = -8.828229833049325E-002 +/- 1.767013791045808E-004
rPT2 = -8.717509837811070E-002 +/- 1.744852637311668E-004
E+PT2 = -229.351771894566 +/- 1.767013791045808E-004
E+rPT2 = -229.350664694614 +/- 1.744852637311668E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.089271608596
Vee = 238.662722442365
Vecp = 0.000000000000000E+000
T = 229.054829806788
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1009 -229.40273971
-0.1193 -229.40098133
-0.1447 -229.39870632
-0.1768 -229.39525190
-0.2143 -229.39306745
-0.2534 -229.39036077
-0.2993 -229.38582380
=========== ===================
* Number of unique alpha determinants 25117
* Number of unique beta determinants 25117
* Saved determinants 163840
.. >>>>> [ RES MEM : 3.901520 GB ] [ VIRT MEM : 15.392578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.209908 s ] [ CPU TIME: 13343.465437 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) 0.3614732250571251
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2634895962 0.003447 0.286E-02
1 -229.2798970807 0.002678 0.248E-03
2 -229.2803566847 0.002765 0.393E-04
3 -229.2804317597 0.002788 0.317E-05
4 -229.2804444592 0.002787 0.436E-06
5 -229.2804466985 0.002789 0.726E-07
6 -229.2804470540 0.002790 0.115E-07
7 -229.2804471091 0.002790 0.188E-08
8 -229.2804471174 0.002790 0.301E-09
9 -229.2804471187 0.002790 0.487E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.901405 GB ] [ VIRT MEM : 15.446281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.495324 s ] [ CPU TIME: 14020.456726 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.742756 GB ] [ VIRT MEM : 15.231426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.512519 s ] [ CPU TIME: 14022.676549 s ] <<<<< ..
* Energy of state 1 -229.2804471187471
* S^2 of state 1 0.2789817816647982E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.735069 GB ] [ VIRT MEM : 15.227516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.729759 s ] [ CPU TIME: 14154.904036 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.727432 GB ] [ VIRT MEM : 15.216709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.794388 s ] [ CPU TIME: 14163.175071 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.2804471187471
.. >>>>> [ RES MEM : 3.745369 GB ] [ VIRT MEM : 15.234291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.858469 s ] [ CPU TIME: 14171.378675 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.745590 GB ] [ VIRT MEM : 15.234291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.861572 s ] [ CPU TIME: 14171.776724 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 188436
* Number of fragmented tasks 6643
* Number of threads for PT2 128
* Memory (Gb) 3.151720161736011
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.359958 0.239E-02 0.623723 0.257E-01 0.010772 0.229E-03 18.7648
4 -229.360342 0.162E-02 0.623182 0.174E-01 0.010872 0.183E-03 22.6878
5 -229.360081 0.123E-02 0.621892 0.130E-01 0.010821 0.144E-03 26.9221
6 -229.360015 0.103E-02 0.619601 0.112E-01 0.010837 0.119E-03 30.1197
7 -229.359617 0.975E-03 0.613591 0.113E-01 0.010824 0.103E-03 32.8541
8 -229.359192 0.969E-03 0.610759 0.104E-01 0.010762 0.109E-03 36.3891
9 -229.359185 0.846E-03 0.609078 0.870E-02 0.010782 0.102E-03 39.4355
11 -229.358965 0.668E-03 0.606125 0.722E-02 0.010765 0.763E-04 41.3808
12 -229.358788 0.587E-03 0.604226 0.655E-02 0.010752 0.656E-04 43.5989
13 -229.358539 0.561E-03 0.602264 0.608E-02 0.010720 0.667E-04 45.0664
14 -229.358542 0.519E-03 0.602679 0.564E-02 0.010715 0.619E-04 47.0268
15 -229.358729 0.519E-03 0.604327 0.550E-02 0.010738 0.621E-04 48.8992
17 -229.358814 0.484E-03 0.605019 0.492E-02 0.010749 0.602E-04 50.1365
18 -229.358764 0.472E-03 0.604626 0.467E-02 0.010743 0.617E-04 51.8222
19 -229.358627 0.467E-03 0.604346 0.442E-02 0.010714 0.654E-04 54.4683
20 -229.358612 0.450E-03 0.604931 0.433E-02 0.010703 0.607E-04 56.6745
22 -229.358620 0.434E-03 0.605314 0.407E-02 0.010700 0.591E-04 58.4901
23 -229.358527 0.425E-03 0.605167 0.389E-02 0.010679 0.601E-04 59.5976
24 -229.358626 0.417E-03 0.605687 0.378E-02 0.010696 0.576E-04 60.8451
25 -229.358611 0.401E-03 0.605572 0.363E-02 0.010694 0.552E-04 61.8896
27 -229.358567 0.388E-03 0.606005 0.356E-02 0.010677 0.527E-04 65.1323
28 -229.358501 0.380E-03 0.605618 0.345E-02 0.010667 0.518E-04 66.9825
29 -229.358603 0.365E-03 0.606253 0.338E-02 0.010683 0.486E-04 68.8591
30 -229.358517 0.363E-03 0.605646 0.320E-02 0.010670 0.492E-04 70.6691
32 -229.358484 0.341E-03 0.605113 0.307E-02 0.010669 0.452E-04 73.0464
33 -229.358468 0.326E-03 0.605029 0.300E-02 0.010666 0.426E-04 74.0504
34 -229.358404 0.323E-03 0.604542 0.295E-02 0.010657 0.423E-04 75.6923
35 -229.358349 0.312E-03 0.603995 0.291E-02 0.010652 0.405E-04 77.0346
37 -229.358297 0.296E-03 0.603332 0.272E-02 0.010648 0.385E-04 78.3332
39 -229.358304 0.277E-03 0.603065 0.255E-02 0.010654 0.364E-04 80.1034
41 -229.358355 0.266E-03 0.603622 0.246E-02 0.010659 0.348E-04 81.8709
42 -229.358378 0.261E-03 0.603775 0.241E-02 0.010662 0.341E-04 83.3373
43 -229.358397 0.249E-03 0.603831 0.234E-02 0.010665 0.317E-04 84.7932
45 -229.358394 0.234E-03 0.603923 0.224E-02 0.010664 0.292E-04 86.1885
47 -229.358367 0.224E-03 0.604059 0.215E-02 0.010657 0.285E-04 87.7897
49 -229.358363 0.194E-03 0.604261 0.198E-02 0.010653 0.231E-04 88.9560
50 -229.358402 0.194E-03 0.604848 0.203E-02 0.010654 0.226E-04 90.1963
52 -229.358397 0.190E-03 0.604779 0.199E-02 0.010654 0.221E-04 91.8576
54 -229.358490 0.195E-03 0.605605 0.202E-02 0.010665 0.227E-04 93.4204
57 -229.358571 0.197E-03 0.606584 0.209E-02 0.010670 0.218E-04 95.0362
60 -229.358547 0.192E-03 0.606177 0.208E-02 0.010670 0.206E-04 96.3594
62 -229.358533 0.188E-03 0.606126 0.203E-02 0.010668 0.201E-04 97.4486
63 -229.358564 0.188E-03 0.606506 0.204E-02 0.010670 0.199E-04 98.4878
67 -229.358581 0.176E-03 0.606587 0.193E-02 0.010674 0.183E-04 99.6369
69 -229.358607 0.167E-03 0.606908 0.187E-02 0.010676 0.170E-04 101.1726
71 -229.358535 0.170E-03 0.606177 0.189E-02 0.010668 0.173E-04 102.1976
74 -229.358516 0.160E-03 0.605935 0.177E-02 0.010667 0.161E-04 103.8631
77 -229.358488 0.153E-03 0.605661 0.171E-02 0.010664 0.157E-04 105.7159
78 -229.358511 0.153E-03 0.605842 0.170E-02 0.010667 0.158E-04 106.7381
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.066687776105349E-002
-------
.. >>>>> [ RES MEM : 5.330410 GB ] [ VIRT MEM : 16.793098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.492243 s ] [ CPU TIME: 27902.479857 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.330410 GB ] [ VIRT MEM : 16.793098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.497510 s ] [ CPU TIME: 27903.154957 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8918775568101940
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28044712
# PT2 -0.07806382 0.00015293
# rPT2 -0.07723991 0.00015131
#
# E+PT2 -229.35851094 0.00015293
# E+rPT2 -229.35768703 0.00015131
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.789817816647982E-003
E = -229.280447118747
Variance = 0.605841947837311 +/- 1.695106364786325E-003
PT norm = 0.103280577850114 +/- 7.663258947794478E-005
PT2 = -7.806382015844349E-002 +/- 1.529254769053658E-004
rPT2 = -7.723991146457626E-002 +/- 1.513114560993075E-004
E+PT2 = -229.358510938906 +/- 1.529254769053658E-004
E+rPT2 = -229.357687030212 +/- 1.513114560993075E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.082783935517
Vee = 238.620613425145
Vecp = 0.000000000000000E+000
T = 229.073493628418
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0872 -229.41228133
-0.1009 -229.40692323
-0.1193 -229.40382472
-0.1447 -229.40103457
-0.1768 -229.39759422
-0.2143 -229.39522225
-0.2534 -229.39256196
=========== ===================
* Number of unique alpha determinants 42691
* Number of unique beta determinants 42687
* Saved determinants 327680
.. >>>>> [ RES MEM : 3.898052 GB ] [ VIRT MEM : 15.371319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.257491 s ] [ CPU TIME: 28236.067233 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) 0.6832101792097092
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2804471187 0.002790 0.214E-02
1 -229.2940008814 0.002380 0.230E-03
2 -229.2943707286 0.002455 0.289E-04
3 -229.2944345258 0.002481 0.286E-05
4 -229.2944470614 0.002483 0.447E-06
5 -229.2944496277 0.002486 0.918E-07
6 -229.2944501161 0.002487 0.171E-07
7 -229.2944502013 0.002487 0.279E-08
8 -229.2944502143 0.002487 0.431E-09
9 -229.2944502163 0.002487 0.660E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.225475 GB ] [ VIRT MEM : 15.801018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.946514 s ] [ CPU TIME: 29989.328669 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.908112 GB ] [ VIRT MEM : 15.371319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.974871 s ] [ CPU TIME: 29992.958280 s ] <<<<< ..
* Energy of state 1 -229.2944502162846
* S^2 of state 1 0.2486911348690580E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.881264 GB ] [ VIRT MEM : 15.351509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.410888 s ] [ CPU TIME: 30108.443694 s ] <<<<< ..
* Number of generators 327675
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.881393 GB ] [ VIRT MEM : 15.346615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.531089 s ] [ CPU TIME: 30123.827675 s ] <<<<< ..
* Number of selectors 327675
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.2944502162846
.. >>>>> [ RES MEM : 3.917419 GB ] [ VIRT MEM : 15.382504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.656721 s ] [ CPU TIME: 30139.909804 s ] <<<<< ..
* Number of generators 327675
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.917519 GB ] [ VIRT MEM : 15.382504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.661696 s ] [ CPU TIME: 30140.544156 s ] <<<<< ..
* Number of selectors 327675
* pt2_n_tasks_max 33
* Number of tasks 367119
* Number of fragmented tasks 7306
* Number of threads for PT2 128
* Memory (Gb) 6.295646061189473
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.363865 0.143E-02 0.552678 0.255E-01 0.009163 0.765E-04 43.4813
4 -229.363991 0.955E-03 0.557018 0.174E-01 0.009130 0.678E-04 52.1982
5 -229.363561 0.788E-03 0.554726 0.130E-01 0.009057 0.885E-04 60.4233
6 -229.363873 0.745E-03 0.555054 0.109E-01 0.009123 0.103E-03 68.9745
7 -229.363818 0.624E-03 0.554982 0.916E-02 0.009107 0.846E-04 74.7150
8 -229.363509 0.623E-03 0.550700 0.871E-02 0.009091 0.774E-04 82.1483
9 -229.363709 0.577E-03 0.553650 0.760E-02 0.009100 0.730E-04 89.0232
10 -229.363644 0.515E-03 0.552696 0.633E-02 0.009098 0.640E-04 91.1587
11 -229.363774 0.464E-03 0.554774 0.606E-02 0.009100 0.526E-04 92.5208
12 -229.363581 0.518E-03 0.551629 0.676E-02 0.009101 0.460E-04 96.3263
13 -229.363470 0.474E-03 0.549658 0.631E-02 0.009102 0.415E-04 98.9936
14 -229.363660 0.480E-03 0.551192 0.604E-02 0.009130 0.478E-04 102.6429
15 -229.363786 0.464E-03 0.552562 0.578E-02 0.009142 0.461E-04 105.3740
17 -229.363990 0.482E-03 0.554721 0.593E-02 0.009166 0.454E-04 107.3075
18 -229.363958 0.459E-03 0.554793 0.558E-02 0.009157 0.455E-04 110.2719
19 -229.363786 0.468E-03 0.552581 0.573E-02 0.009145 0.446E-04 114.8211
20 -229.363623 0.507E-03 0.550979 0.603E-02 0.009128 0.460E-04 119.9573
21 -229.363626 0.482E-03 0.551314 0.574E-02 0.009124 0.439E-04 121.0451
22 -229.363692 0.468E-03 0.552445 0.562E-02 0.009124 0.445E-04 122.6241
23 -229.363551 0.469E-03 0.550801 0.562E-02 0.009112 0.440E-04 124.0616
24 -229.363611 0.453E-03 0.551707 0.545E-02 0.009114 0.422E-04 126.3502
25 -229.363714 0.454E-03 0.552982 0.552E-02 0.009122 0.401E-04 128.8289
27 -229.363729 0.420E-03 0.552550 0.511E-02 0.009133 0.379E-04 133.8685
28 -229.363773 0.419E-03 0.552675 0.500E-02 0.009142 0.395E-04 138.0569
29 -229.363839 0.410E-03 0.553251 0.485E-02 0.009150 0.389E-04 141.5191
30 -229.363796 0.411E-03 0.552341 0.488E-02 0.009152 0.372E-04 145.0816
31 -229.363783 0.397E-03 0.551991 0.473E-02 0.009154 0.360E-04 146.8748
32 -229.363840 0.389E-03 0.552491 0.461E-02 0.009160 0.353E-04 149.4812
33 -229.363917 0.364E-03 0.553244 0.433E-02 0.009169 0.336E-04 151.6739
34 -229.363874 0.356E-03 0.552775 0.423E-02 0.009165 0.329E-04 154.6476
35 -229.363930 0.343E-03 0.553492 0.400E-02 0.009169 0.321E-04 156.2784
36 -229.364071 0.363E-03 0.555223 0.426E-02 0.009179 0.328E-04 157.8929
37 -229.364029 0.355E-03 0.554531 0.417E-02 0.009179 0.321E-04 159.6524
39 -229.363945 0.337E-03 0.553247 0.388E-02 0.009176 0.314E-04 161.8388
40 -229.363900 0.331E-03 0.552705 0.382E-02 0.009172 0.308E-04 163.8311
41 -229.363836 0.328E-03 0.552338 0.372E-02 0.009161 0.316E-04 166.2712
42 -229.363815 0.320E-03 0.552257 0.363E-02 0.009158 0.310E-04 168.7734
43 -229.363855 0.315E-03 0.552592 0.356E-02 0.009163 0.307E-04 171.3090
45 -229.363784 0.308E-03 0.551940 0.345E-02 0.009154 0.302E-04 173.4342
47 -229.363775 0.290E-03 0.551739 0.324E-02 0.009155 0.294E-04 176.1571
48 -229.363751 0.285E-03 0.551346 0.320E-02 0.009154 0.288E-04 177.3938
50 -229.363704 0.279E-03 0.551156 0.307E-02 0.009146 0.283E-04 180.0229
51 -229.363716 0.266E-03 0.551181 0.295E-02 0.009149 0.266E-04 181.2995
53 -229.363689 0.258E-03 0.551107 0.289E-02 0.009143 0.259E-04 183.3582
55 -229.363758 0.255E-03 0.552059 0.290E-02 0.009147 0.246E-04 185.2940
57 -229.363820 0.251E-03 0.552917 0.288E-02 0.009150 0.239E-04 186.3421
58 -229.363833 0.247E-03 0.553192 0.284E-02 0.009149 0.235E-04 187.6780
61 -229.363929 0.247E-03 0.554083 0.280E-02 0.009160 0.233E-04 189.3021
63 -229.363910 0.240E-03 0.553819 0.272E-02 0.009159 0.227E-04 191.3819
67 -229.363915 0.224E-03 0.553759 0.254E-02 0.009161 0.211E-04 193.2512
69 -229.363868 0.221E-03 0.553165 0.252E-02 0.009157 0.208E-04 195.0377
71 -229.363910 0.217E-03 0.553672 0.247E-02 0.009161 0.204E-04 196.6729
72 -229.363936 0.214E-03 0.554100 0.243E-02 0.009160 0.201E-04 197.7005
74 -229.363973 0.211E-03 0.554499 0.240E-02 0.009164 0.198E-04 199.2654
76 -229.363966 0.206E-03 0.554514 0.234E-02 0.009162 0.193E-04 200.7808
77 -229.364005 0.207E-03 0.554936 0.235E-02 0.009166 0.194E-04 202.5769
80 -229.364019 0.201E-03 0.554922 0.227E-02 0.009169 0.189E-04 205.1461
82 -229.364031 0.197E-03 0.555008 0.222E-02 0.009171 0.185E-04 206.8190
84 -229.364016 0.193E-03 0.554806 0.217E-02 0.009170 0.181E-04 208.2934
85 -229.363992 0.191E-03 0.554486 0.215E-02 0.009169 0.178E-04 209.5273
87 -229.363991 0.186E-03 0.554458 0.211E-02 0.009169 0.174E-04 211.6157
89 -229.363992 0.183E-03 0.554321 0.207E-02 0.009171 0.172E-04 212.7443
91 -229.363979 0.180E-03 0.554121 0.203E-02 0.009171 0.168E-04 214.7372
92 -229.364015 0.173E-03 0.554606 0.196E-02 0.009173 0.162E-04 215.9568
95 -229.364004 0.168E-03 0.554513 0.191E-02 0.009171 0.157E-04 218.1975
97 -229.363995 0.154E-03 0.554316 0.174E-02 0.009172 0.147E-04 219.7909
100 -229.363962 0.151E-03 0.553943 0.171E-02 0.009169 0.143E-04 221.1315
103 -229.363948 0.149E-03 0.553733 0.168E-02 0.009168 0.142E-04 223.3720
105 -229.363946 0.146E-03 0.553835 0.166E-02 0.009166 0.137E-04 225.4580
109 -229.364001 0.144E-03 0.554530 0.164E-02 0.009170 0.133E-04 226.9428
111 -229.363999 0.142E-03 0.554516 0.161E-02 0.009169 0.131E-04 228.8719
113 -229.364006 0.140E-03 0.554594 0.159E-02 0.009170 0.130E-04 230.1691
114 -229.364003 0.139E-03 0.554564 0.157E-02 0.009170 0.129E-04 231.3333
115 -229.364004 0.137E-03 0.554619 0.156E-02 0.009169 0.128E-04 232.8633
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.170985527700435E-003
-------
.. >>>>> [ RES MEM : 3.945438 GB ] [ VIRT MEM : 15.393513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 494.199334 s ] [ CPU TIME: 60029.343495 s ] <<<<< ..
* Number of generators 327675
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.945438 GB ] [ VIRT MEM : 15.393513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 494.205905 s ] [ CPU TIME: 60030.183792 s ] <<<<< ..
* Number of selectors 327675
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9042594086567572
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29445022
# PT2 -0.06957298 0.00013617
# rPT2 -0.06894073 0.00013493
#
# E+PT2 -229.36402320 0.00013617
# E+rPT2 -229.36339095 0.00013493
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.486911348690580E-003
E = -229.294450216285
Variance = 0.554855397290212 +/- 1.549251063621498E-003
PT norm = 9.576526263578268E-002 +/- 6.601462975152095E-005
PT2 = -6.957298342517985E-002 +/- 1.361705973687544E-004
rPT2 = -6.894072899727671E-002 +/- 1.349331276082518E-004
E+PT2 = -229.364023199710 +/- 1.361705973687544E-004
E+rPT2 = -229.363390945282 +/- 1.349331276082518E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.075512779070
Vee = 238.581194122495
Vecp = 0.000000000000000E+000
T = 229.091638677083
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0772 -229.41077297
-0.0872 -229.41155842
-0.1009 -229.40843711
-0.1193 -229.40559216
-0.1447 -229.40280455
-0.1768 -229.39949092
-0.2143 -229.39705685
=========== ===================
* Number of unique alpha determinants 71301
* Number of unique beta determinants 71302
* Saved determinants 655360
.. >>>>> [ RES MEM : 3.351002 GB ] [ VIRT MEM : 14.808399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.899872 s ] [ CPU TIME: 60722.075282 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) 1.292371805757284
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2944502163 0.002487 0.173E-02
1 -229.3062917407 0.002357 0.204E-03
2 -229.3065958189 0.002448 0.216E-04
3 -229.3066497617 0.002488 0.225E-05
4 -229.3066608784 0.002495 0.428E-06
5 -229.3066635258 0.002498 0.105E-06
6 -229.3066641263 0.002500 0.224E-07
7 -229.3066642478 0.002500 0.418E-08
8 -229.3066642690 0.002499 0.740E-09
9 -229.3066642728 0.002499 0.135E-09
10 -229.3066642735 0.002499 0.260E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.116463 GB ] [ VIRT MEM : 15.763714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 539.402242 s ] [ CPU TIME: 65138.190329 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.452366 GB ] [ VIRT MEM : 14.904327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 539.471821 s ] [ CPU TIME: 65147.096696 s ] <<<<< ..
* Energy of state 1 -229.3066642734787
* S^2 of state 1 0.2499120707803827E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.428001 GB ] [ VIRT MEM : 14.893120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 543.717809 s ] [ CPU TIME: 65298.574741 s ] <<<<< ..
* Number of generators 655344
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.322025 GB ] [ VIRT MEM : 14.762039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 544.023331 s ] [ CPU TIME: 65337.680849 s ] <<<<< ..
* Number of selectors 655344
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.3066642734787
.. >>>>> [ RES MEM : 3.379131 GB ] [ VIRT MEM : 14.825047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 544.199759 s ] [ CPU TIME: 65360.264319 s ] <<<<< ..
* Number of generators 655344
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.379131 GB ] [ VIRT MEM : 14.825047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 544.208285 s ] [ CPU TIME: 65361.356416 s ] <<<<< ..
* Number of selectors 655344
* pt2_n_tasks_max 66
* Number of tasks 731899
* Number of fragmented tasks 7879
* Number of threads for PT2 128
* Memory (Gb) 12.58356414318085
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.367221 0.460E-03 0.491933 0.632E-02 0.007784 0.633E-04 99.0558
4 -229.368908 0.187E-02 0.508841 0.190E-01 0.007960 0.197E-03 118.6578
5 -229.368169 0.164E-02 0.500868 0.168E-01 0.007891 0.169E-03 137.4741
6 -229.368840 0.150E-02 0.508937 0.160E-01 0.007946 0.149E-03 155.3930
7 -229.369234 0.133E-02 0.512752 0.141E-01 0.007994 0.133E-03 169.7483
8 -229.369225 0.110E-02 0.511202 0.118E-01 0.008016 0.113E-03 186.4788
9 -229.368979 0.969E-03 0.508225 0.103E-01 0.007995 0.101E-03 202.8749
10 -229.369039 0.878E-03 0.508907 0.924E-02 0.008005 0.924E-04 205.1526
11 -229.369107 0.787E-03 0.508976 0.821E-02 0.008022 0.845E-04 209.4871
12 -229.369506 0.842E-03 0.513986 0.912E-02 0.008053 0.867E-04 219.1694
13 -229.369474 0.776E-03 0.513707 0.839E-02 0.008048 0.803E-04 223.6526
14 -229.369543 0.721E-03 0.514435 0.779E-02 0.008055 0.745E-04 233.2866
15 -229.369411 0.684E-03 0.513083 0.737E-02 0.008039 0.709E-04 241.6022
17 -229.369391 0.602E-03 0.512700 0.652E-02 0.008041 0.618E-04 245.5140
18 -229.369134 0.624E-03 0.510098 0.669E-02 0.008013 0.644E-04 253.2551
19 -229.369254 0.605E-03 0.511066 0.637E-02 0.008029 0.638E-04 264.2392
20 -229.369272 0.574E-03 0.511695 0.607E-02 0.008024 0.606E-04 276.3586
21 -229.369189 0.546E-03 0.510964 0.577E-02 0.008014 0.578E-04 277.7582
22 -229.369036 0.537E-03 0.509748 0.557E-02 0.007994 0.588E-04 282.3698
23 -229.369330 0.593E-03 0.512729 0.611E-02 0.008025 0.641E-04 286.2570
24 -229.369419 0.575E-03 0.513457 0.589E-02 0.008037 0.626E-04 291.4743
25 -229.369349 0.562E-03 0.512816 0.577E-02 0.008029 0.610E-04 294.5227
26 -229.369194 0.562E-03 0.511367 0.573E-02 0.008011 0.615E-04 297.5374
27 -229.369042 0.562E-03 0.509679 0.577E-02 0.007997 0.609E-04 308.3475
28 -229.369026 0.532E-03 0.509281 0.553E-02 0.007999 0.569E-04 317.6312
29 -229.368910 0.522E-03 0.507966 0.546E-02 0.007989 0.552E-04 325.1486
30 -229.368943 0.505E-03 0.508102 0.528E-02 0.007994 0.535E-04 333.6195
31 -229.368828 0.507E-03 0.506930 0.523E-02 0.007982 0.544E-04 336.7898
32 -229.368860 0.487E-03 0.507403 0.510E-02 0.007982 0.512E-04 345.3107
33 -229.368840 0.472E-03 0.507037 0.495E-02 0.007983 0.496E-04 348.7046
34 -229.368795 0.460E-03 0.506585 0.483E-02 0.007978 0.483E-04 356.1121
35 -229.368818 0.447E-03 0.506900 0.470E-02 0.007979 0.469E-04 359.8988
36 -229.368795 0.425E-03 0.506446 0.445E-02 0.007980 0.449E-04 363.3544
37 -229.368784 0.413E-03 0.506247 0.433E-02 0.007980 0.436E-04 366.7357
38 -229.368723 0.403E-03 0.505656 0.423E-02 0.007973 0.425E-04 368.8893
39 -229.368666 0.397E-03 0.504895 0.419E-02 0.007970 0.416E-04 372.1056
40 -229.368622 0.389E-03 0.504275 0.413E-02 0.007967 0.406E-04 375.7220
41 -229.368786 0.403E-03 0.506122 0.436E-02 0.007981 0.405E-04 381.0896
42 -229.368810 0.394E-03 0.506260 0.426E-02 0.007984 0.396E-04 387.7259
43 -229.368814 0.385E-03 0.506370 0.416E-02 0.007985 0.387E-04 393.1858
44 -229.368830 0.376E-03 0.506469 0.406E-02 0.007987 0.379E-04 395.7428
45 -229.368858 0.368E-03 0.507079 0.400E-02 0.007985 0.370E-04 398.4817
46 -229.368895 0.362E-03 0.507647 0.395E-02 0.007987 0.362E-04 399.7365
47 -229.368883 0.354E-03 0.507442 0.387E-02 0.007987 0.354E-04 405.0578
48 -229.368910 0.343E-03 0.507704 0.377E-02 0.007989 0.337E-04 409.1408
49 -229.368867 0.339E-03 0.507259 0.372E-02 0.007985 0.333E-04 411.5101
50 -229.368998 0.357E-03 0.508636 0.390E-02 0.007998 0.351E-04 414.5318
51 -229.369004 0.348E-03 0.508632 0.384E-02 0.007999 0.333E-04 418.4855
52 -229.368981 0.342E-03 0.508332 0.378E-02 0.007998 0.327E-04 420.9077
53 -229.368908 0.343E-03 0.507650 0.377E-02 0.007989 0.332E-04 422.1522
54 -229.368827 0.345E-03 0.506930 0.375E-02 0.007980 0.341E-04 426.6594
55 -229.368805 0.340E-03 0.506804 0.368E-02 0.007976 0.337E-04 428.3531
56 -229.368747 0.338E-03 0.506268 0.366E-02 0.007969 0.338E-04 429.9808
58 -229.368805 0.329E-03 0.506519 0.354E-02 0.007980 0.333E-04 433.3838
60 -229.368826 0.320E-03 0.506646 0.345E-02 0.007983 0.323E-04 435.7965
61 -229.368805 0.315E-03 0.506466 0.340E-02 0.007980 0.318E-04 438.3178
62 -229.368773 0.313E-03 0.506000 0.341E-02 0.007978 0.309E-04 440.7545
63 -229.368777 0.308E-03 0.505955 0.335E-02 0.007979 0.304E-04 444.0896
65 -229.368765 0.299E-03 0.506034 0.326E-02 0.007976 0.296E-04 445.5167
67 -229.368777 0.290E-03 0.506006 0.318E-02 0.007979 0.284E-04 447.2780
68 -229.368782 0.286E-03 0.506128 0.314E-02 0.007979 0.279E-04 450.2372
69 -229.368787 0.282E-03 0.506110 0.309E-02 0.007980 0.276E-04 453.2057
71 -229.368749 0.273E-03 0.505750 0.301E-02 0.007975 0.266E-04 457.7190
74 -229.368765 0.265E-03 0.505703 0.291E-02 0.007979 0.258E-04 462.8431
75 -229.368745 0.262E-03 0.505440 0.288E-02 0.007978 0.255E-04 463.9465
76 -229.368743 0.258E-03 0.505376 0.284E-02 0.007978 0.251E-04 465.4207
77 -229.368759 0.252E-03 0.505586 0.280E-02 0.007979 0.242E-04 469.5015
78 -229.368810 0.254E-03 0.506093 0.281E-02 0.007984 0.244E-04 472.2043
80 -229.368754 0.251E-03 0.505525 0.277E-02 0.007979 0.242E-04 475.9320
81 -229.368742 0.251E-03 0.505247 0.277E-02 0.007980 0.240E-04 477.7358
82 -229.368698 0.252E-03 0.504767 0.278E-02 0.007976 0.241E-04 480.3285
84 -229.368752 0.250E-03 0.505324 0.276E-02 0.007981 0.239E-04 483.5943
85 -229.368743 0.247E-03 0.505206 0.273E-02 0.007980 0.236E-04 486.0381
86 -229.368733 0.245E-03 0.505124 0.270E-02 0.007979 0.234E-04 488.8690
87 -229.368742 0.239E-03 0.505319 0.267E-02 0.007979 0.225E-04 492.0802
89 -229.368707 0.235E-03 0.504979 0.262E-02 0.007975 0.222E-04 494.2336
91 -229.368654 0.231E-03 0.504169 0.256E-02 0.007973 0.219E-04 498.8849
92 -229.368683 0.230E-03 0.504470 0.255E-02 0.007976 0.218E-04 501.6331
93 -229.368674 0.228E-03 0.504344 0.253E-02 0.007975 0.216E-04 503.1053
95 -229.368672 0.223E-03 0.504318 0.248E-02 0.007975 0.212E-04 505.4242
96 -229.368661 0.221E-03 0.504156 0.246E-02 0.007975 0.210E-04 508.0877
97 -229.368659 0.217E-03 0.504146 0.241E-02 0.007975 0.206E-04 510.7509
98 -229.368641 0.216E-03 0.503938 0.239E-02 0.007973 0.204E-04 512.1775
100 -229.368677 0.216E-03 0.504260 0.239E-02 0.007977 0.204E-04 513.7879
101 -229.368667 0.214E-03 0.504187 0.237E-02 0.007976 0.203E-04 515.1542
103 -229.368690 0.211E-03 0.504377 0.233E-02 0.007979 0.200E-04 519.1198
104 -229.368684 0.209E-03 0.504309 0.230E-02 0.007978 0.198E-04 522.6533
105 -229.368694 0.206E-03 0.504372 0.228E-02 0.007979 0.196E-04 526.0304
107 -229.368703 0.203E-03 0.504460 0.224E-02 0.007980 0.193E-04 527.0935
109 -229.368697 0.202E-03 0.504405 0.222E-02 0.007980 0.193E-04 528.8167
110 -229.368721 0.200E-03 0.504814 0.220E-02 0.007980 0.191E-04 530.9855
111 -229.368729 0.198E-03 0.504903 0.218E-02 0.007981 0.189E-04 533.0797
112 -229.368729 0.197E-03 0.504905 0.217E-02 0.007980 0.188E-04 534.4748
113 -229.368746 0.196E-03 0.505136 0.216E-02 0.007982 0.187E-04 536.0813
114 -229.368775 0.196E-03 0.505424 0.216E-02 0.007984 0.187E-04 540.1554
115 -229.368786 0.195E-03 0.505527 0.214E-02 0.007986 0.186E-04 541.4755
118 -229.368826 0.193E-03 0.505871 0.212E-02 0.007990 0.185E-04 543.5902
120 -229.368830 0.190E-03 0.505949 0.209E-02 0.007990 0.182E-04 548.4172
122 -229.368813 0.188E-03 0.505777 0.206E-02 0.007988 0.180E-04 550.5016
123 -229.368807 0.187E-03 0.505736 0.204E-02 0.007987 0.179E-04 554.3877
124 -229.368812 0.185E-03 0.505827 0.203E-02 0.007987 0.178E-04 557.4458
125 -229.368829 0.184E-03 0.505980 0.202E-02 0.007989 0.177E-04 560.3501
126 -229.368845 0.180E-03 0.506130 0.197E-02 0.007991 0.172E-04 562.3740
127 -229.368845 0.178E-03 0.506130 0.196E-02 0.007991 0.171E-04 564.4166
128 -229.368860 0.177E-03 0.506263 0.194E-02 0.007993 0.170E-04 567.3136
131 -229.368851 0.174E-03 0.506155 0.190E-02 0.007992 0.167E-04 570.3361
134 -229.368867 0.174E-03 0.506324 0.191E-02 0.007993 0.166E-04 573.9331
135 -229.368896 0.171E-03 0.506626 0.189E-02 0.007996 0.162E-04 575.5326
136 -229.368889 0.170E-03 0.506588 0.187E-02 0.007995 0.161E-04 577.9863
137 -229.368903 0.169E-03 0.506752 0.187E-02 0.007996 0.160E-04 581.0523
138 -229.368894 0.168E-03 0.506662 0.185E-02 0.007995 0.159E-04 582.4939
139 -229.368883 0.167E-03 0.506520 0.185E-02 0.007994 0.158E-04 583.7201
141 -229.368890 0.165E-03 0.506512 0.182E-02 0.007996 0.156E-04 585.3694
142 -229.368861 0.160E-03 0.506260 0.176E-02 0.007992 0.152E-04 587.6732
143 -229.368884 0.160E-03 0.506522 0.177E-02 0.007994 0.153E-04 590.2574
145 -229.368900 0.159E-03 0.506748 0.175E-02 0.007995 0.151E-04 592.2087
146 -229.368914 0.158E-03 0.506899 0.175E-02 0.007997 0.150E-04 593.7088
147 -229.368912 0.157E-03 0.506896 0.174E-02 0.007996 0.150E-04 596.1402
148 -229.368906 0.156E-03 0.506805 0.173E-02 0.007996 0.149E-04 597.7864
149 -229.368935 0.157E-03 0.507101 0.173E-02 0.007999 0.149E-04 599.7239
151 -229.368937 0.156E-03 0.507136 0.173E-02 0.007999 0.148E-04 602.2258
152 -229.368961 0.157E-03 0.507441 0.174E-02 0.008001 0.148E-04 605.1795
153 -229.368985 0.158E-03 0.507729 0.175E-02 0.008003 0.149E-04 607.5475
154 -229.368972 0.157E-03 0.507622 0.175E-02 0.008001 0.149E-04 610.3146
155 -229.368973 0.156E-03 0.507605 0.173E-02 0.008001 0.148E-04 613.2147
156 -229.368957 0.156E-03 0.507416 0.173E-02 0.008000 0.147E-04 614.4591
157 -229.368983 0.157E-03 0.507691 0.174E-02 0.008003 0.149E-04 615.5734
158 -229.368925 0.157E-03 0.506909 0.174E-02 0.007999 0.149E-04 617.3142
159 -229.368939 0.157E-03 0.507071 0.174E-02 0.008000 0.148E-04 618.8387
160 -229.368923 0.157E-03 0.506896 0.174E-02 0.007999 0.148E-04 621.3808
162 -229.368895 0.156E-03 0.506582 0.173E-02 0.007996 0.147E-04 622.6482
163 -229.368899 0.155E-03 0.506645 0.172E-02 0.007996 0.146E-04 625.8113
165 -229.368900 0.153E-03 0.506659 0.170E-02 0.007996 0.145E-04 628.1659
167 -229.368911 0.152E-03 0.506822 0.169E-02 0.007997 0.144E-04 629.6955
168 -229.368888 0.151E-03 0.506527 0.167E-02 0.007995 0.143E-04 630.9716
169 -229.368893 0.150E-03 0.506577 0.166E-02 0.007996 0.142E-04 633.5984
170 -229.368873 0.151E-03 0.506371 0.167E-02 0.007994 0.143E-04 635.7707
171 -229.368881 0.150E-03 0.506461 0.166E-02 0.007994 0.142E-04 637.8934
172 -229.368891 0.149E-03 0.506559 0.165E-02 0.007995 0.142E-04 640.5081
174 -229.368871 0.148E-03 0.506342 0.164E-02 0.007994 0.141E-04 643.4730
175 -229.368867 0.148E-03 0.506287 0.163E-02 0.007993 0.140E-04 645.9717
176 -229.368853 0.147E-03 0.506148 0.163E-02 0.007992 0.140E-04 647.0023
177 -229.368856 0.147E-03 0.506167 0.162E-02 0.007992 0.139E-04 648.6685
180 -229.368836 0.146E-03 0.505958 0.161E-02 0.007990 0.138E-04 650.0977
181 -229.368848 0.146E-03 0.506095 0.161E-02 0.007991 0.139E-04 652.4842
182 -229.368835 0.146E-03 0.505945 0.161E-02 0.007990 0.139E-04 655.3508
184 -229.368843 0.145E-03 0.506025 0.159E-02 0.007991 0.138E-04 656.4293
186 -229.368848 0.146E-03 0.506035 0.160E-02 0.007992 0.139E-04 658.2723
188 -229.368865 0.146E-03 0.506166 0.159E-02 0.007994 0.140E-04 660.5390
189 -229.368889 0.147E-03 0.506469 0.161E-02 0.007996 0.140E-04 661.8771
190 -229.368888 0.146E-03 0.506462 0.160E-02 0.007996 0.140E-04 664.1274
191 -229.368875 0.146E-03 0.506333 0.160E-02 0.007994 0.139E-04 665.6407
192 -229.368875 0.145E-03 0.506352 0.159E-02 0.007994 0.139E-04 666.9969
193 -229.368886 0.145E-03 0.506463 0.159E-02 0.007995 0.138E-04 668.1870
194 -229.368876 0.144E-03 0.506351 0.158E-02 0.007994 0.138E-04 670.8381
195 -229.368869 0.143E-03 0.506280 0.157E-02 0.007994 0.136E-04 671.8587
197 -229.368871 0.142E-03 0.506299 0.156E-02 0.007994 0.135E-04 673.8392
198 -229.368863 0.141E-03 0.506214 0.155E-02 0.007993 0.134E-04 675.1376
201 -229.368862 0.140E-03 0.506206 0.154E-02 0.007993 0.133E-04 677.6962
203 -229.368878 0.139E-03 0.506353 0.153E-02 0.007995 0.133E-04 680.0706
205 -229.368904 0.140E-03 0.506583 0.153E-02 0.007998 0.133E-04 681.2564
207 -229.368893 0.138E-03 0.506401 0.152E-02 0.007997 0.132E-04 683.3626
209 -229.368898 0.137E-03 0.506453 0.150E-02 0.007998 0.131E-04 684.7643
210 -229.368905 0.136E-03 0.506511 0.150E-02 0.007999 0.130E-04 685.8930
213 -229.368886 0.135E-03 0.506298 0.149E-02 0.007997 0.129E-04 687.8172
214 -229.368894 0.135E-03 0.506383 0.148E-02 0.007998 0.129E-04 689.1213
215 -229.368895 0.134E-03 0.506410 0.147E-02 0.007998 0.128E-04 690.5689
216 -229.368894 0.134E-03 0.506378 0.147E-02 0.007998 0.128E-04 692.4149
217 -229.368917 0.135E-03 0.506641 0.149E-02 0.008000 0.129E-04 693.6386
218 -229.368915 0.135E-03 0.506615 0.148E-02 0.008000 0.128E-04 695.6847
221 -229.368916 0.134E-03 0.506741 0.148E-02 0.007998 0.126E-04 698.0562
222 -229.368913 0.133E-03 0.506710 0.147E-02 0.007998 0.126E-04 699.4612
224 -229.368921 0.132E-03 0.506828 0.146E-02 0.007998 0.125E-04 701.1697
226 -229.368920 0.132E-03 0.506808 0.146E-02 0.007999 0.125E-04 702.8118
227 -229.368920 0.131E-03 0.506831 0.145E-02 0.007998 0.124E-04 704.0156
228 -229.368926 0.131E-03 0.506902 0.145E-02 0.007999 0.124E-04 706.0952
229 -229.368930 0.130E-03 0.506927 0.144E-02 0.007999 0.123E-04 708.7936
231 -229.368918 0.130E-03 0.506810 0.143E-02 0.007998 0.123E-04 710.9994
232 -229.368905 0.127E-03 0.506619 0.141E-02 0.007997 0.120E-04 712.6020
234 -229.368909 0.126E-03 0.506679 0.140E-02 0.007998 0.119E-04 714.4112
236 -229.368902 0.125E-03 0.506578 0.139E-02 0.007997 0.118E-04 715.8496
239 -229.368901 0.125E-03 0.506554 0.138E-02 0.007997 0.118E-04 717.5719
241 -229.368896 0.124E-03 0.506517 0.137E-02 0.007997 0.117E-04 718.7802
242 -229.368895 0.123E-03 0.506509 0.136E-02 0.007997 0.117E-04 720.9202
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.995895149500743E-003
-------
.. >>>>> [ RES MEM : 9.945660 GB ] [ VIRT MEM : 22.406349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1267.952112 s ] [ CPU TIME: 157140.308540 s ] <<<<< ..
* Number of generators 655344
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.945446 GB ] [ VIRT MEM : 22.396603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1267.974422 s ] [ CPU TIME: 157143.167543 s ] <<<<< ..
* Number of selectors 655344
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9148638154620868
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30666427
# PT2 -0.06222435 0.00012301
# rPT2 -0.06173075 0.00012203
#
# E+PT2 -229.36888862 0.00012301
# E+rPT2 -229.36839503 0.00012203
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.499120707803827E-003
E = -229.306664273479
Variance = 0.506437924786774 +/- 1.359495983160589E-003
PT norm = 8.941976934381313E-002 +/- 6.508382996830686E-005
PT2 = -6.222434607567202E-002 +/- 1.230079845532155E-004
rPT2 = -6.173075344363702E-002 +/- 1.220322276560180E-004
E+PT2 = -229.368888619554 +/- 1.230079845532155E-004
E+rPT2 = -229.368395026922 +/- 1.220322276560180E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.079105793729
Vee = 238.551417243258
Vecp = 0.000000000000000E+000
T = 229.112794513786
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0689 -229.41123924
-0.0772 -229.41100168
-0.0872 -229.41138987
-0.1009 -229.40927193
-0.1193 -229.40681622
-0.1447 -229.40418621
-0.1768 -229.40104784
=========== ===================
* Number of unique alpha determinants 116923
* Number of unique beta determinants 116926
* Saved determinants 1310720
.. >>>>> [ RES MEM : 3.464191 GB ] [ VIRT MEM : 15.129402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1284.260553 s ] [ CPU TIME: 158523.546199 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) 2.449817921966314
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3066642735 0.002499 0.152E-02
1 -229.3177159442 0.002420 0.164E-03
2 -229.3179861655 0.002513 0.164E-04
3 -229.3180286396 0.002552 0.156E-05
4 -229.3180369383 0.002559 0.326E-06
5 -229.3180390312 0.002561 0.890E-07
6 -229.3180395609 0.002562 0.210E-07
7 -229.3180396824 0.002562 0.447E-08
8 -229.3180397066 0.002562 0.878E-09
9 -229.3180397112 0.002562 0.165E-09
10 -229.3180397120 0.002562 0.354E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.916355 GB ] [ VIRT MEM : 16.995464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1370.554152 s ] [ CPU TIME: 169468.557086 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.588196 GB ] [ VIRT MEM : 15.276703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1370.691975 s ] [ CPU TIME: 169486.200176 s ] <<<<< ..
* Energy of state 1 -229.3180397120331
* S^2 of state 1 0.2561958799488298E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.559490 GB ] [ VIRT MEM : 15.262611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1378.207310 s ] [ CPU TIME: 169668.112117 s ] <<<<< ..
* Number of generators 1310691
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.220322 GB ] [ VIRT MEM : 14.883060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1378.812838 s ] [ CPU TIME: 169738.204048 s ] <<<<< ..
* Number of selectors 1310691
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.3180397120331
.. >>>>> [ RES MEM : 3.408894 GB ] [ VIRT MEM : 15.083214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1379.260130 s ] [ CPU TIME: 169795.457076 s ] <<<<< ..
* Number of generators 1310691
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.428299 GB ] [ VIRT MEM : 15.102753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1379.286661 s ] [ CPU TIME: 169798.855248 s ] <<<<< ..
* Number of selectors 1310691
* pt2_n_tasks_max 132
* Number of tasks 1440246
* Number of fragmented tasks 8418
* Number of threads for PT2 128
* Memory (Gb) 25.15940061796456
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.373747 0.215E-02 0.463331 0.258E-01 0.007004 0.177E-03 483.0545
4 -229.374158 0.151E-02 0.467643 0.180E-01 0.007035 0.124E-03 581.4054
5 -229.373993 0.116E-02 0.465097 0.137E-01 0.007029 0.971E-04 663.1627
6 -229.374208 0.963E-03 0.467614 0.113E-01 0.007048 0.805E-04 756.6749
7 -229.374131 0.802E-03 0.466964 0.945E-02 0.007038 0.670E-04 830.7437
8 -229.373640 0.856E-03 0.462670 0.930E-02 0.006980 0.847E-04 913.7088
9 -229.373628 0.736E-03 0.461503 0.811E-02 0.006992 0.740E-04 988.8324
10 -229.373847 0.687E-03 0.463039 0.714E-02 0.007024 0.754E-04 1001.0729
11 -229.374073 0.645E-03 0.465178 0.667E-02 0.007050 0.717E-04 1017.0500
12 -229.374244 0.602E-03 0.467238 0.640E-02 0.007064 0.649E-04 1064.2549
13 -229.373977 0.604E-03 0.464010 0.645E-02 0.007042 0.638E-04 1082.8276
14 -229.373668 0.662E-03 0.460859 0.691E-02 0.007009 0.709E-04 1130.1998
15 -229.373423 0.664E-03 0.458055 0.703E-02 0.006988 0.693E-04 1163.5302
16 -229.373480 0.623E-03 0.458589 0.659E-02 0.006997 0.654E-04 1168.9990
17 -229.373323 0.605E-03 0.457306 0.628E-02 0.006978 0.651E-04 1184.0333
18 -229.373256 0.574E-03 0.456577 0.596E-02 0.006971 0.617E-04 1216.0152
19 -229.373330 0.548E-03 0.457970 0.581E-02 0.006970 0.583E-04 1271.4035
20 -229.373138 0.549E-03 0.456008 0.585E-02 0.006950 0.574E-04 1329.3949
21 -229.373087 0.525E-03 0.455245 0.561E-02 0.006947 0.547E-04 1336.9433
22 -229.373137 0.511E-03 0.455427 0.538E-02 0.006956 0.546E-04 1355.2209
23 -229.373050 0.500E-03 0.454903 0.516E-02 0.006941 0.551E-04 1369.4257
24 -229.372955 0.488E-03 0.453554 0.512E-02 0.006936 0.530E-04 1392.4939
25 -229.373132 0.501E-03 0.456341 0.566E-02 0.006946 0.517E-04 1407.9056
26 -229.372931 0.526E-03 0.454132 0.590E-02 0.006926 0.542E-04 1416.8564
27 -229.372972 0.508E-03 0.454250 0.568E-02 0.006934 0.526E-04 1468.6221
28 -229.372978 0.489E-03 0.454451 0.547E-02 0.006932 0.507E-04 1504.9293
29 -229.373064 0.479E-03 0.455295 0.530E-02 0.006942 0.500E-04 1541.0838
30 -229.373025 0.464E-03 0.454930 0.513E-02 0.006937 0.485E-04 1582.9887
31 -229.373134 0.470E-03 0.456033 0.515E-02 0.006948 0.491E-04 1595.6019
32 -229.373031 0.469E-03 0.454869 0.516E-02 0.006938 0.484E-04 1629.8451
33 -229.373220 0.482E-03 0.457007 0.531E-02 0.006955 0.492E-04 1644.5262
34 -229.373087 0.486E-03 0.455855 0.528E-02 0.006938 0.504E-04 1682.5308
35 -229.373064 0.478E-03 0.455635 0.516E-02 0.006936 0.500E-04 1696.6636
36 -229.373134 0.469E-03 0.456336 0.506E-02 0.006943 0.491E-04 1711.4325
37 -229.373222 0.466E-03 0.457186 0.503E-02 0.006953 0.481E-04 1722.1317
38 -229.373169 0.457E-03 0.456795 0.491E-02 0.006946 0.473E-04 1733.4170
39 -229.373114 0.443E-03 0.456123 0.482E-02 0.006942 0.451E-04 1748.6494
40 -229.373100 0.432E-03 0.455973 0.470E-02 0.006940 0.440E-04 1760.0060
41 -229.373126 0.422E-03 0.456394 0.460E-02 0.006940 0.429E-04 1784.1388
42 -229.373079 0.408E-03 0.455755 0.444E-02 0.006938 0.415E-04 1806.4391
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264 -229.373043 0.132E-03 0.455212 0.147E-02 0.006931 0.124E-04 3172.9627
265 -229.373056 0.130E-03 0.455376 0.144E-02 0.006932 0.123E-04 3177.0493
266 -229.373065 0.130E-03 0.455476 0.144E-02 0.006933 0.122E-04 3180.7155
267 -229.373054 0.130E-03 0.455348 0.144E-02 0.006932 0.122E-04 3185.2863
268 -229.373049 0.129E-03 0.455299 0.144E-02 0.006931 0.122E-04 3187.9562
269 -229.373054 0.129E-03 0.455363 0.143E-02 0.006932 0.121E-04 3190.9853
270 -229.373058 0.129E-03 0.455376 0.143E-02 0.006932 0.121E-04 3198.5576
271 -229.373066 0.128E-03 0.455451 0.142E-02 0.006933 0.121E-04 3201.9616
272 -229.373063 0.128E-03 0.455409 0.142E-02 0.006933 0.121E-04 3209.6400
274 -229.373063 0.127E-03 0.455394 0.141E-02 0.006933 0.120E-04 3212.8388
275 -229.373065 0.127E-03 0.455447 0.140E-02 0.006933 0.119E-04 3215.7931
276 -229.373071 0.126E-03 0.455521 0.140E-02 0.006934 0.119E-04 3220.3199
277 -229.373072 0.127E-03 0.455562 0.141E-02 0.006933 0.119E-04 3226.3271
278 -229.373091 0.128E-03 0.455787 0.142E-02 0.006935 0.120E-04 3227.4599
279 -229.373084 0.127E-03 0.455710 0.142E-02 0.006934 0.120E-04 3230.3862
280 -229.373076 0.127E-03 0.455611 0.141E-02 0.006934 0.119E-04 3233.7436
281 -229.373075 0.127E-03 0.455581 0.141E-02 0.006934 0.119E-04 3239.6178
282 -229.373068 0.126E-03 0.455517 0.141E-02 0.006933 0.119E-04 3241.5148
284 -229.373064 0.126E-03 0.455473 0.140E-02 0.006933 0.118E-04 3248.7611
286 -229.373061 0.125E-03 0.455445 0.139E-02 0.006932 0.117E-04 3250.0674
287 -229.373063 0.124E-03 0.455474 0.138E-02 0.006932 0.117E-04 3256.0160
288 -229.373061 0.124E-03 0.455432 0.138E-02 0.006932 0.116E-04 3258.7179
289 -229.373071 0.124E-03 0.455522 0.138E-02 0.006933 0.116E-04 3263.3893
290 -229.373063 0.124E-03 0.455442 0.137E-02 0.006933 0.116E-04 3267.3866
291 -229.373072 0.124E-03 0.455535 0.137E-02 0.006933 0.116E-04 3268.7432
292 -229.373071 0.123E-03 0.455528 0.137E-02 0.006933 0.116E-04 3273.0684
293 -229.373080 0.123E-03 0.455637 0.137E-02 0.006934 0.116E-04 3280.8276
294 -229.373083 0.122E-03 0.455708 0.136E-02 0.006934 0.115E-04 3287.4605
296 -229.373072 0.122E-03 0.455598 0.135E-02 0.006933 0.114E-04 3291.8886
297 -229.373079 0.121E-03 0.455652 0.135E-02 0.006934 0.114E-04 3297.1332
298 -229.373086 0.121E-03 0.455716 0.135E-02 0.006934 0.114E-04 3302.2898
299 -229.373090 0.121E-03 0.455756 0.134E-02 0.006935 0.114E-04 3305.9016
300 -229.373089 0.120E-03 0.455743 0.134E-02 0.006935 0.113E-04 3308.5968
302 -229.373084 0.120E-03 0.455699 0.133E-02 0.006934 0.113E-04 3313.6013
303 -229.373077 0.120E-03 0.455614 0.133E-02 0.006934 0.112E-04 3315.6461
304 -229.373070 0.119E-03 0.455534 0.133E-02 0.006933 0.112E-04 3319.4544
305 -229.373065 0.119E-03 0.455476 0.132E-02 0.006933 0.112E-04 3320.8114
306 -229.373065 0.119E-03 0.455458 0.132E-02 0.006933 0.111E-04 3327.3085
307 -229.373076 0.119E-03 0.455631 0.133E-02 0.006933 0.111E-04 3334.6670
308 -229.373088 0.119E-03 0.455749 0.133E-02 0.006935 0.112E-04 3337.5427
309 -229.373092 0.119E-03 0.455791 0.132E-02 0.006935 0.111E-04 3340.6093
310 -229.373100 0.119E-03 0.455874 0.132E-02 0.006936 0.111E-04 3346.0026
311 -229.373110 0.119E-03 0.456026 0.133E-02 0.006936 0.111E-04 3350.0835
312 -229.373111 0.118E-03 0.456024 0.132E-02 0.006937 0.111E-04 3355.6243
313 -229.373119 0.118E-03 0.456108 0.132E-02 0.006937 0.111E-04 3358.3077
314 -229.373139 0.120E-03 0.456303 0.134E-02 0.006939 0.113E-04 3362.8311
316 -229.373152 0.120E-03 0.456423 0.134E-02 0.006941 0.113E-04 3366.1982
317 -229.373155 0.120E-03 0.456457 0.133E-02 0.006941 0.113E-04 3372.5846
318 -229.373161 0.120E-03 0.456556 0.133E-02 0.006941 0.112E-04 3374.2438
319 -229.373160 0.119E-03 0.456537 0.133E-02 0.006941 0.112E-04 3377.5730
320 -229.373157 0.119E-03 0.456517 0.132E-02 0.006941 0.112E-04 3381.4954
321 -229.373160 0.119E-03 0.456546 0.132E-02 0.006941 0.111E-04 3382.6504
322 -229.373175 0.119E-03 0.456696 0.132E-02 0.006943 0.112E-04 3389.4430
323 -229.373169 0.119E-03 0.456622 0.132E-02 0.006942 0.112E-04 3391.9786
325 -229.373163 0.118E-03 0.456574 0.132E-02 0.006942 0.112E-04 3397.3312
326 -229.373165 0.118E-03 0.456591 0.131E-02 0.006942 0.111E-04 3399.1273
328 -229.373151 0.118E-03 0.456425 0.131E-02 0.006941 0.111E-04 3406.2340
329 -229.373157 0.118E-03 0.456486 0.131E-02 0.006941 0.111E-04 3412.8310
331 -229.373150 0.117E-03 0.456420 0.130E-02 0.006940 0.110E-04 3420.3671
332 -229.373146 0.117E-03 0.456359 0.130E-02 0.006940 0.110E-04 3421.8989
333 -229.373158 0.117E-03 0.456492 0.130E-02 0.006941 0.110E-04 3425.0105
335 -229.373150 0.117E-03 0.456388 0.130E-02 0.006941 0.110E-04 3426.8735
336 -229.373139 0.117E-03 0.456269 0.130E-02 0.006940 0.110E-04 3429.2816
337 -229.373139 0.116E-03 0.456280 0.129E-02 0.006940 0.109E-04 3430.6970
339 -229.373146 0.116E-03 0.456348 0.129E-02 0.006940 0.109E-04 3434.0407
342 -229.373129 0.116E-03 0.456174 0.128E-02 0.006939 0.109E-04 3442.3242
343 -229.373129 0.115E-03 0.456216 0.128E-02 0.006938 0.109E-04 3445.6708
344 -229.373138 0.115E-03 0.456305 0.128E-02 0.006939 0.109E-04 3447.9168
346 -229.373128 0.115E-03 0.456206 0.128E-02 0.006938 0.108E-04 3455.5195
347 -229.373135 0.115E-03 0.456282 0.127E-02 0.006939 0.108E-04 3457.5116
348 -229.373141 0.115E-03 0.456361 0.127E-02 0.006939 0.108E-04 3460.1679
349 -229.373142 0.114E-03 0.456409 0.127E-02 0.006939 0.107E-04 3462.2395
350 -229.373149 0.114E-03 0.456498 0.127E-02 0.006940 0.107E-04 3469.4449
352 -229.373159 0.114E-03 0.456619 0.127E-02 0.006941 0.107E-04 3475.7159
355 -229.373157 0.113E-03 0.456616 0.126E-02 0.006940 0.106E-04 3477.2747
356 -229.373152 0.113E-03 0.456559 0.126E-02 0.006940 0.106E-04 3480.0655
357 -229.373152 0.113E-03 0.456559 0.125E-02 0.006940 0.106E-04 3484.4941
358 -229.373149 0.112E-03 0.456527 0.125E-02 0.006939 0.106E-04 3487.5168
359 -229.373144 0.112E-03 0.456473 0.125E-02 0.006939 0.106E-04 3491.7448
360 -229.373152 0.112E-03 0.456562 0.125E-02 0.006940 0.106E-04 3496.7832
361 -229.373155 0.112E-03 0.456599 0.124E-02 0.006940 0.105E-04 3500.9947
362 -229.373154 0.111E-03 0.456576 0.124E-02 0.006940 0.105E-04 3503.1888
363 -229.373161 0.111E-03 0.456649 0.124E-02 0.006941 0.105E-04 3505.3509
364 -229.373162 0.111E-03 0.456648 0.124E-02 0.006941 0.105E-04 3509.9514
366 -229.373145 0.111E-03 0.456457 0.124E-02 0.006939 0.105E-04 3511.1253
367 -229.373145 0.111E-03 0.456458 0.123E-02 0.006939 0.104E-04 3513.8748
368 -229.373145 0.111E-03 0.456475 0.124E-02 0.006939 0.105E-04 3519.6881
370 -229.373142 0.111E-03 0.456439 0.123E-02 0.006939 0.105E-04 3521.6196
371 -229.373142 0.111E-03 0.456438 0.123E-02 0.006939 0.104E-04 3527.4914
372 -229.373148 0.111E-03 0.456510 0.123E-02 0.006939 0.104E-04 3534.5388
374 -229.373139 0.110E-03 0.456424 0.123E-02 0.006939 0.104E-04 3542.8841
378 -229.373139 0.109E-03 0.456451 0.122E-02 0.006938 0.103E-04 3549.9404
379 -229.373140 0.109E-03 0.456471 0.121E-02 0.006938 0.103E-04 3554.3739
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.938191567215973E-003
-------
.. >>>>> [ RES MEM : 4.045940 GB ] [ VIRT MEM : 15.692398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4939.241412 s ] [ CPU TIME: 623403.720625 s ] <<<<< ..
* Number of generators 1310691
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.046379 GB ] [ VIRT MEM : 15.692398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4939.324143 s ] [ CPU TIME: 623414.309634 s ] <<<<< ..
* Number of selectors 1310691
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9249837907235999
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.31803971
# PT2 -0.05510005 0.00010907
# rPT2 -0.05472039 0.00010832
#
# E+PT2 -229.37313976 0.00010907
# E+rPT2 -229.37276010 0.00010832
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.561958799488298E-003
E = -229.318039712033
Variance = 0.456471236876617 +/- 1.213676378362222E-003
PT norm = 8.329580762088794E-002 +/- 6.161813453769653E-005
PT2 = -5.510004875690504E-002 +/- 1.090709625460965E-004
rPT2 = -5.472038822079673E-002 +/- 1.083194216482509E-004
E+PT2 = -229.373139760790 +/- 1.090709625460965E-004
E+rPT2 = -229.372760100254 +/- 1.083194216482509E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.092011943579
Vee = 238.528131803854
Vecp = 0.000000000000000E+000
T = 229.137610664484
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0617 -229.40683229
-0.0689 -229.40890785
-0.0772 -229.40969198
-0.0872 -229.41040266
-0.1009 -229.40919377
-0.1193 -229.40730931
-0.1447 -229.40501769
=========== ===================
* Number of unique alpha determinants 192170
* Number of unique beta determinants 192167
* Saved determinants 2621440
.. >>>>> [ RES MEM : 3.167034 GB ] [ VIRT MEM : 15.153358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4988.255561 s ] [ CPU TIME: 626802.055064 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) 4.680706214159727
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3180397120 0.002562 0.140E-02
1 -229.3285076295 0.002459 0.184E-03
2 -229.3287710857 0.002557 0.159E-04
3 -229.3288149405 0.002600 0.179E-05
4 -229.3288243993 0.002610 0.402E-06
5 -229.3288270343 0.002612 0.120E-06
6 -229.3288277645 0.002615 0.301E-07
7 -229.3288279431 0.002615 0.687E-08
8 -229.3288279813 0.002615 0.152E-08
9 -229.3288279896 0.002615 0.343E-09
10 -229.3288279915 0.002615 0.824E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.886543 GB ] [ VIRT MEM : 18.668926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5224.053586 s ] [ CPU TIME: 656477.105874 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.152122 GB ] [ VIRT MEM : 15.145473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5224.328719 s ] [ CPU TIME: 656496.436231 s ] <<<<< ..
* Energy of state 1 -229.3288279914755
* S^2 of state 1 0.2615088706325664E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.921581 GB ] [ VIRT MEM : 14.909103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5257.231825 s ] [ CPU TIME: 656794.987207 s ] <<<<< ..
* Number of generators 2621418
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.032845 GB ] [ VIRT MEM : 15.026295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5258.036732 s ] [ CPU TIME: 656875.417036 s ] <<<<< ..
* Number of selectors 2621418
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.3288279914755
.. >>>>> [ RES MEM : 3.424217 GB ] [ VIRT MEM : 15.444111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5258.875075 s ] [ CPU TIME: 656982.281443 s ] <<<<< ..
* Number of generators 2621418
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.463242 GB ] [ VIRT MEM : 15.483181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5258.919941 s ] [ CPU TIME: 656988.025863 s ] <<<<< ..
* Number of selectors 2621418
* pt2_n_tasks_max 263
* Number of tasks 2848973
* Number of fragmented tasks 8913
* Number of threads for PT2 128
* Memory (Gb) 32.34714120201767
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.377475 0.165E-02 0.412527 0.215E-01 0.005995 0.124E-03 1468.7743
4 -229.377498 0.111E-02 0.409708 0.148E-01 0.006033 0.935E-04 1769.7177
5 -229.377214 0.876E-03 0.406857 0.116E-01 0.006005 0.735E-04 2048.1805
6 -229.377531 0.783E-03 0.412433 0.110E-01 0.006010 0.598E-04 2334.0488
7 -229.377198 0.741E-03 0.407698 0.105E-01 0.005988 0.570E-04 2555.3874
8 -229.377322 0.650E-03 0.410080 0.935E-02 0.005984 0.494E-04 2807.3726
9 -229.377383 0.580E-03 0.410073 0.826E-02 0.006000 0.456E-04 3040.5895
10 -229.377905 0.759E-03 0.414950 0.913E-02 0.006060 0.736E-04 3070.5703
11 -229.377767 0.694E-03 0.413162 0.843E-02 0.006049 0.653E-04 3113.2871
12 -229.377573 0.656E-03 0.411434 0.776E-02 0.006025 0.625E-04 3259.2409
13 -229.377484 0.610E-03 0.410585 0.717E-02 0.006014 0.591E-04 3307.2941
14 -229.377541 0.567E-03 0.412155 0.682E-02 0.006008 0.549E-04 3415.9926
15 -229.377460 0.540E-03 0.411613 0.644E-02 0.005996 0.537E-04 3529.0513
16 -229.377758 0.588E-03 0.414478 0.668E-02 0.006029 0.605E-04 3544.4057
17 -229.377773 0.552E-03 0.414977 0.629E-02 0.006025 0.569E-04 3582.0962
18 -229.377701 0.523E-03 0.413883 0.602E-02 0.006021 0.527E-04 3655.7683
19 -229.377891 0.531E-03 0.416252 0.618E-02 0.006038 0.526E-04 3822.8963
20 -229.377956 0.506E-03 0.417047 0.591E-02 0.006044 0.497E-04 3977.0771
21 -229.378106 0.504E-03 0.418985 0.595E-02 0.006056 0.488E-04 3998.6454
22 -229.378007 0.491E-03 0.417992 0.576E-02 0.006047 0.475E-04 4047.6104
23 -229.378095 0.467E-03 0.419638 0.565E-02 0.006050 0.446E-04 4087.4649
24 -229.378168 0.453E-03 0.420122 0.542E-02 0.006061 0.441E-04 4144.5400
25 -229.378016 0.461E-03 0.418257 0.553E-02 0.006049 0.439E-04 4185.0634
26 -229.378023 0.442E-03 0.418319 0.533E-02 0.006048 0.422E-04 4216.3268
27 -229.377938 0.434E-03 0.417289 0.523E-02 0.006040 0.414E-04 4363.1184
28 -229.377952 0.418E-03 0.417483 0.504E-02 0.006040 0.398E-04 4479.4202
29 -229.377939 0.408E-03 0.417366 0.491E-02 0.006040 0.389E-04 4574.4695
30 -229.377983 0.397E-03 0.417730 0.476E-02 0.006045 0.379E-04 4702.2652
31 -229.377979 0.380E-03 0.417698 0.458E-02 0.006044 0.363E-04 4739.1008
32 -229.377961 0.366E-03 0.417240 0.445E-02 0.006044 0.347E-04 4813.4788
33 -229.377959 0.354E-03 0.417399 0.432E-02 0.006043 0.336E-04 4851.4342
34 -229.377968 0.344E-03 0.417510 0.419E-02 0.006043 0.326E-04 4970.1428
35 -229.377865 0.355E-03 0.416589 0.427E-02 0.006030 0.336E-04 5008.1320
36 -229.377780 0.356E-03 0.415496 0.430E-02 0.006024 0.332E-04 5054.0019
37 -229.377736 0.348E-03 0.415070 0.419E-02 0.006019 0.327E-04 5079.1692
38 -229.377710 0.340E-03 0.414910 0.408E-02 0.006015 0.321E-04 5108.5381
39 -229.377732 0.333E-03 0.415175 0.401E-02 0.006017 0.312E-04 5152.0781
40 -229.377697 0.327E-03 0.414652 0.395E-02 0.006015 0.304E-04 5187.5904
41 -229.377623 0.329E-03 0.413636 0.401E-02 0.006011 0.296E-04 5249.8462
42 -229.377583 0.323E-03 0.413332 0.393E-02 0.006006 0.294E-04 5337.1561
43 -229.377549 0.317E-03 0.412766 0.388E-02 0.006005 0.287E-04 5410.5578
44 -229.377539 0.316E-03 0.412677 0.384E-02 0.006005 0.285E-04 5433.8008
45 -229.377570 0.311E-03 0.413015 0.377E-02 0.006008 0.281E-04 5469.6546
46 -229.377591 0.305E-03 0.413040 0.369E-02 0.006012 0.277E-04 5489.9232
47 -229.377596 0.299E-03 0.412978 0.362E-02 0.006013 0.270E-04 5541.2607
48 -229.377548 0.296E-03 0.412440 0.358E-02 0.006008 0.269E-04 5573.0869
49 -229.377516 0.292E-03 0.412070 0.353E-02 0.006006 0.265E-04 5608.9511
50 -229.377538 0.287E-03 0.412341 0.344E-02 0.006007 0.262E-04 5657.3341
51 -229.377550 0.281E-03 0.412541 0.338E-02 0.006008 0.257E-04 5682.1304
52 -229.377531 0.277E-03 0.412196 0.333E-02 0.006007 0.252E-04 5709.7644
53 -229.377545 0.274E-03 0.412477 0.329E-02 0.006007 0.249E-04 5721.1108
54 -229.377600 0.275E-03 0.413271 0.333E-02 0.006011 0.247E-04 5753.9850
55 -229.377549 0.274E-03 0.412678 0.332E-02 0.006007 0.246E-04 5775.9088
56 -229.377540 0.270E-03 0.412521 0.327E-02 0.006006 0.242E-04 5782.2857
57 -229.377542 0.264E-03 0.412581 0.320E-02 0.006006 0.240E-04 5783.5057
58 -229.377533 0.260E-03 0.412379 0.315E-02 0.006006 0.235E-04 5816.8094
59 -229.377503 0.257E-03 0.412010 0.312E-02 0.006004 0.233E-04 5819.3890
60 -229.377494 0.250E-03 0.411962 0.303E-02 0.006002 0.229E-04 5837.3649
61 -229.377499 0.246E-03 0.412004 0.298E-02 0.006002 0.225E-04 5862.5307
62 -229.377482 0.243E-03 0.411704 0.295E-02 0.006002 0.221E-04 5882.7733
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527 -229.377552 0.104E-03 0.412192 0.117E-02 0.006007 0.962E-05 10393.7931
528 -229.377550 0.104E-03 0.412165 0.117E-02 0.006006 0.961E-05 10405.3055
530 -229.377548 0.103E-03 0.412133 0.117E-02 0.006006 0.958E-05 10408.5597
531 -229.377542 0.103E-03 0.412071 0.117E-02 0.006006 0.957E-05 10419.1108
532 -229.377537 0.103E-03 0.412021 0.116E-02 0.006005 0.957E-05 10422.1125
533 -229.377531 0.103E-03 0.411949 0.116E-02 0.006005 0.957E-05 10424.5866
534 -229.377538 0.103E-03 0.412028 0.116E-02 0.006005 0.959E-05 10436.1140
535 -229.377537 0.103E-03 0.412021 0.116E-02 0.006005 0.957E-05 10442.2002
537 -229.377536 0.103E-03 0.411990 0.116E-02 0.006005 0.953E-05 10444.9641
538 -229.377538 0.102E-03 0.412014 0.116E-02 0.006005 0.952E-05 10447.8264
539 -229.377541 0.102E-03 0.412055 0.115E-02 0.006006 0.950E-05 10454.7644
540 -229.377540 0.102E-03 0.412041 0.115E-02 0.006006 0.949E-05 10457.2120
541 -229.377537 0.102E-03 0.412002 0.115E-02 0.006005 0.947E-05 10461.8957
542 -229.377544 0.102E-03 0.412072 0.115E-02 0.006006 0.947E-05 10467.0500
543 -229.377542 0.102E-03 0.412066 0.115E-02 0.006006 0.946E-05 10469.0132
544 -229.377543 0.102E-03 0.412073 0.115E-02 0.006006 0.944E-05 10479.6208
545 -229.377547 0.102E-03 0.412111 0.115E-02 0.006006 0.943E-05 10491.4506
547 -229.377549 0.101E-03 0.412129 0.114E-02 0.006007 0.940E-05 10496.3341
548 -229.377544 0.101E-03 0.412064 0.114E-02 0.006006 0.940E-05 10507.0699
550 -229.377538 0.101E-03 0.412007 0.114E-02 0.006006 0.937E-05 10509.5718
551 -229.377530 0.101E-03 0.411919 0.114E-02 0.006005 0.939E-05 10512.7698
552 -229.377540 0.101E-03 0.412043 0.114E-02 0.006005 0.936E-05 10518.1667
553 -229.377549 0.101E-03 0.412170 0.114E-02 0.006006 0.937E-05 10527.3947
556 -229.377550 0.101E-03 0.412181 0.114E-02 0.006006 0.933E-05 10543.7444
558 -229.377563 0.101E-03 0.412323 0.115E-02 0.006007 0.940E-05 10551.2815
559 -229.377556 0.101E-03 0.412245 0.115E-02 0.006007 0.940E-05 10558.6632
560 -229.377552 0.101E-03 0.412198 0.115E-02 0.006006 0.940E-05 10560.4349
561 -229.377548 0.101E-03 0.412157 0.114E-02 0.006006 0.938E-05 10562.3998
562 -229.377541 0.101E-03 0.412075 0.114E-02 0.006005 0.939E-05 10568.1820
563 -229.377540 0.101E-03 0.412066 0.114E-02 0.006005 0.938E-05 10580.6350
564 -229.377537 0.101E-03 0.412036 0.114E-02 0.006005 0.936E-05 10583.5975
565 -229.377540 0.101E-03 0.412067 0.114E-02 0.006005 0.935E-05 10593.4417
567 -229.377541 0.101E-03 0.412072 0.114E-02 0.006005 0.933E-05 10599.3176
568 -229.377540 0.101E-03 0.412054 0.114E-02 0.006005 0.932E-05 10609.2848
569 -229.377549 0.101E-03 0.412148 0.114E-02 0.006006 0.934E-05 10611.8118
570 -229.377546 0.101E-03 0.412136 0.114E-02 0.006006 0.933E-05 10619.2092
571 -229.377543 0.100E-03 0.412109 0.113E-02 0.006005 0.932E-05 10621.8746
572 -229.377544 0.100E-03 0.412126 0.113E-02 0.006005 0.930E-05 10623.8224
573 -229.377542 0.100E-03 0.412110 0.113E-02 0.006005 0.929E-05 10632.7103
575 -229.377539 0.998E-04 0.412064 0.113E-02 0.006005 0.926E-05 10637.3946
576 -229.377535 0.997E-04 0.412015 0.113E-02 0.006005 0.925E-05 10647.5717
577 -229.377534 0.995E-04 0.412004 0.112E-02 0.006005 0.923E-05 10655.9827
579 -229.377540 0.993E-04 0.412067 0.112E-02 0.006005 0.921E-05 10661.8177
581 -229.377539 0.991E-04 0.412046 0.112E-02 0.006005 0.919E-05 10662.9972
582 -229.377539 0.989E-04 0.412049 0.112E-02 0.006005 0.918E-05 10668.4507
583 -229.377541 0.987E-04 0.412061 0.111E-02 0.006005 0.916E-05 10675.5484
584 -229.377544 0.986E-04 0.412093 0.111E-02 0.006006 0.915E-05 10684.4860
585 -229.377542 0.984E-04 0.412075 0.111E-02 0.006006 0.913E-05 10694.2579
586 -229.377545 0.983E-04 0.412091 0.111E-02 0.006006 0.912E-05 10697.5142
587 -229.377553 0.985E-04 0.412174 0.111E-02 0.006007 0.915E-05 10701.2226
588 -229.377552 0.984E-04 0.412144 0.111E-02 0.006007 0.914E-05 10707.5408
590 -229.377550 0.981E-04 0.412134 0.111E-02 0.006007 0.911E-05 10710.4661
591 -229.377552 0.979E-04 0.412158 0.110E-02 0.006007 0.910E-05 10714.7933
592 -229.377549 0.978E-04 0.412127 0.110E-02 0.006006 0.909E-05 10719.8903
593 -229.377544 0.978E-04 0.412071 0.110E-02 0.006006 0.909E-05 10727.0627
594 -229.377543 0.976E-04 0.412066 0.110E-02 0.006006 0.908E-05 10731.7787
595 -229.377532 0.967E-04 0.411946 0.109E-02 0.006005 0.901E-05 10736.3584
596 -229.377534 0.965E-04 0.411960 0.109E-02 0.006005 0.900E-05 10741.3869
599 -229.377526 0.963E-04 0.411892 0.108E-02 0.006004 0.897E-05 10743.0368
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.004101680772381E-003
-------
.. >>>>> [ RES MEM : 4.581730 GB ] [ VIRT MEM : 16.258877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16012.381465 s ] [ CPU TIME: 2028817.963099 s ] <<<<< ..
* Number of generators 2621418
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.582626 GB ] [ VIRT MEM : 16.258877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16012.439230 s ] [ CPU TIME: 2028825.356906 s ] <<<<< ..
* Number of selectors 2621418
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9340425442287833
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.32882799
# PT2 -0.04869835 0.00009627
# rPT2 -0.04840770 0.00009569
#
# E+PT2 -229.37752634 0.00009627
# E+rPT2 -229.37723569 0.00009569
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.615088706325664E-003
E = -229.328827991475
Variance = 0.411891613431934 +/- 1.082427379280883E-003
PT norm = 7.748613863635470E-002 +/- 5.790866553732999E-005
PT2 = -4.869834637212799E-002 +/- 9.626788254014416E-005
rPT2 = -4.840770160953187E-002 +/- 9.569333005631434E-005
E+PT2 = -229.377526337848 +/- 9.626788254014416E-005
E+rPT2 = -229.377235693085 +/- 9.569333005631434E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.106559993699
Vee = 238.506945948557
Vecp = 0.000000000000000E+000
T = 229.162556290459
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0547 -229.41155597
-0.0617 -229.40922036
-0.0689 -229.40953739
-0.0772 -229.40984467
-0.0872 -229.41030110
-0.1009 -229.40942000
-0.1193 -229.40785877
=========== ===================
* Number of unique alpha determinants 318702
* Number of unique beta determinants 318703
* Saved determinants 5242880
.. >>>>> [ RES MEM : 4.861340 GB ] [ VIRT MEM : 17.363140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16116.463311 s ] [ CPU TIME: 2038275.336242 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) 9.016744583845139
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3288279915 0.002615 0.130E-02
1 -229.3388659066 0.002457 0.165E-03
2 -229.3391192537 0.002556 0.149E-04
3 -229.3391591635 0.002597 0.161E-05
4 -229.3391674125 0.002606 0.340E-06
5 -229.3391696374 0.002607 0.104E-06
6 -229.3391703011 0.002609 0.294E-07
7 -229.3391704808 0.002610 0.740E-08
8 -229.3391705225 0.002610 0.168E-08
9 -229.3391705315 0.002610 0.399E-09
10 -229.3391705336 0.002610 0.102E-09
11 -229.3391705342 0.002610 0.254E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.497356 GB ] [ VIRT MEM : 24.345470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16906.315226 s ] [ CPU TIME: 2136270.262408 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.794186 GB ] [ VIRT MEM : 17.298580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16906.842846 s ] [ CPU TIME: 2136285.588368 s ] <<<<< ..
* Energy of state 1 -229.3391705341637
* S^2 of state 1 0.2610011139968506E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.348755 GB ] [ VIRT MEM : 16.825882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16937.547574 s ] [ CPU TIME: 2136689.875422 s ] <<<<< ..
* Number of generators 5242858
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.417252 GB ] [ VIRT MEM : 16.521702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16939.161742 s ] [ CPU TIME: 2136813.183591 s ] <<<<< ..
* Number of selectors 5242858
* pt2_n_tasks_max 525
* PT2 Energy denominator -229.3391705341637
.. >>>>> [ RES MEM : 5.181141 GB ] [ VIRT MEM : 17.332268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16940.935887 s ] [ CPU TIME: 2137033.384576 s ] <<<<< ..
* Number of generators 5242858
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.220047 GB ] [ VIRT MEM : 17.371334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16941.014561 s ] [ CPU TIME: 2137038.700962 s ] <<<<< ..
* Number of selectors 5242858
* pt2_n_tasks_max 525
* Number of tasks 5637248
* Number of fragmented tasks 9463
* Number of threads for PT2 128
* Memory (Gb) 32.65035626165569
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.380597 0.497E-03 0.353976 0.473E-02 0.005053 0.572E-04 3910.0025
4 -229.379094 0.168E-02 0.337051 0.188E-01 0.004922 0.148E-03 4731.8678
5 -229.380255 0.180E-02 0.348999 0.192E-01 0.005039 0.172E-03 5483.0982
6 -229.380167 0.144E-02 0.349072 0.155E-01 0.005015 0.139E-03 6246.7907
7 -229.381188 0.161E-02 0.360831 0.179E-01 0.005103 0.149E-03 6791.7649
8 -229.380798 0.145E-02 0.357415 0.158E-01 0.005056 0.137E-03 7518.6904
9 -229.380748 0.127E-02 0.357171 0.139E-01 0.005048 0.120E-03 8136.0959
10 -229.380829 0.113E-02 0.358661 0.124E-01 0.005051 0.108E-03 8247.3968
11 -229.380667 0.104E-02 0.356572 0.114E-01 0.005040 0.984E-04 8358.9988
12 -229.380925 0.983E-03 0.359747 0.108E-01 0.005059 0.931E-04 8740.5571
13 -229.380730 0.923E-03 0.357116 0.103E-01 0.005046 0.858E-04 8868.3935
14 -229.380842 0.861E-03 0.357992 0.958E-02 0.005060 0.806E-04 9195.0499
15 -229.380673 0.818E-03 0.356278 0.908E-02 0.005042 0.771E-04 9537.0221
16 -229.380426 0.803E-03 0.353713 0.883E-02 0.005018 0.762E-04 9572.8997
17 -229.380709 0.807E-03 0.357041 0.895E-02 0.005043 0.758E-04 9666.3044
18 -229.380648 0.762E-03 0.356041 0.849E-02 0.005041 0.714E-04 9900.4075
19 -229.380594 0.722E-03 0.355435 0.804E-02 0.005035 0.680E-04 10383.4533
20 -229.380566 0.685E-03 0.355380 0.762E-02 0.005029 0.647E-04 10815.6264
21 -229.380731 0.673E-03 0.356842 0.739E-02 0.005048 0.643E-04 10870.2596
22 -229.380649 0.642E-03 0.356268 0.706E-02 0.005038 0.609E-04 10994.5906
23 -229.380577 0.617E-03 0.355859 0.676E-02 0.005028 0.591E-04 11150.6602
24 -229.380643 0.594E-03 0.356577 0.651E-02 0.005034 0.569E-04 11373.8041
25 -229.380638 0.568E-03 0.356366 0.622E-02 0.005035 0.545E-04 11493.1542
26 -229.380712 0.551E-03 0.357007 0.601E-02 0.005043 0.531E-04 11576.4295
27 -229.380730 0.530E-03 0.357047 0.578E-02 0.005047 0.512E-04 12020.9733
28 -229.380692 0.517E-03 0.356533 0.570E-02 0.005044 0.494E-04 12396.7499
29 -229.380579 0.512E-03 0.355265 0.564E-02 0.005033 0.488E-04 12713.2780
30 -229.380685 0.506E-03 0.356536 0.560E-02 0.005043 0.482E-04 13037.4691
31 -229.380717 0.490E-03 0.356663 0.542E-02 0.005048 0.469E-04 13137.0825
32 -229.380762 0.477E-03 0.357211 0.527E-02 0.005051 0.455E-04 13357.6464
33 -229.380773 0.462E-03 0.356972 0.512E-02 0.005056 0.442E-04 13447.5986
34 -229.380894 0.464E-03 0.358613 0.523E-02 0.005065 0.438E-04 13772.0790
35 -229.381006 0.462E-03 0.359775 0.518E-02 0.005075 0.440E-04 13876.1431
36 -229.380931 0.455E-03 0.358835 0.512E-02 0.005070 0.431E-04 13978.4328
37 -229.380891 0.444E-03 0.358360 0.499E-02 0.005066 0.419E-04 14050.1842
38 -229.380823 0.437E-03 0.357543 0.493E-02 0.005061 0.411E-04 14136.4499
39 -229.380716 0.437E-03 0.356488 0.491E-02 0.005049 0.412E-04 14234.0042
40 -229.380610 0.439E-03 0.355279 0.494E-02 0.005040 0.412E-04 14333.7773
41 -229.380588 0.429E-03 0.354902 0.483E-02 0.005039 0.402E-04 14572.5700
42 -229.380572 0.418E-03 0.354771 0.471E-02 0.005037 0.393E-04 14806.5604
43 -229.380703 0.421E-03 0.356219 0.472E-02 0.005049 0.400E-04 15034.9818
44 -229.380664 0.413E-03 0.355653 0.464E-02 0.005047 0.391E-04 15105.8405
45 -229.380682 0.406E-03 0.355666 0.457E-02 0.005051 0.382E-04 15224.8499
46 -229.380653 0.397E-03 0.355228 0.449E-02 0.005049 0.372E-04 15274.4400
47 -229.380633 0.388E-03 0.355075 0.439E-02 0.005047 0.362E-04 15435.2560
48 -229.380615 0.381E-03 0.354826 0.430E-02 0.005046 0.354E-04 15497.5415
49 -229.380678 0.378E-03 0.355605 0.429E-02 0.005051 0.351E-04 15565.8746
50 -229.380650 0.370E-03 0.355357 0.422E-02 0.005048 0.340E-04 15667.8829
51 -229.380724 0.370E-03 0.356248 0.423E-02 0.005054 0.338E-04 15730.6212
52 -229.380836 0.380E-03 0.357582 0.436E-02 0.005062 0.344E-04 15804.2187
53 -229.380820 0.372E-03 0.357319 0.427E-02 0.005062 0.336E-04 15848.4776
54 -229.380859 0.367E-03 0.357771 0.421E-02 0.005065 0.331E-04 15938.2669
55 -229.380861 0.360E-03 0.357743 0.413E-02 0.005066 0.325E-04 15998.8058
56 -229.380812 0.357E-03 0.357191 0.410E-02 0.005061 0.322E-04 16013.9291
57 -229.380848 0.352E-03 0.357604 0.404E-02 0.005064 0.318E-04 16021.0583
58 -229.380771 0.353E-03 0.356673 0.404E-02 0.005058 0.318E-04 16122.2328
59 -229.380771 0.347E-03 0.356579 0.397E-02 0.005059 0.313E-04 16127.5849
60 -229.380731 0.343E-03 0.356066 0.394E-02 0.005056 0.309E-04 16178.3145
61 -229.380697 0.339E-03 0.355652 0.390E-02 0.005053 0.305E-04 16231.9787
62 -229.380701 0.334E-03 0.355536 0.384E-02 0.005055 0.301E-04 16298.6086
63 -229.380668 0.330E-03 0.355139 0.380E-02 0.005052 0.297E-04 16384.9228
64 -229.380727 0.330E-03 0.355743 0.378E-02 0.005058 0.298E-04 16401.0422
65 -229.380778 0.329E-03 0.356364 0.378E-02 0.005062 0.296E-04 16434.8115
66 -229.380739 0.326E-03 0.355899 0.375E-02 0.005059 0.294E-04 16436.1523
67 -229.380741 0.321E-03 0.355960 0.370E-02 0.005059 0.289E-04 16485.6988
68 -229.380768 0.318E-03 0.356207 0.365E-02 0.005062 0.287E-04 16532.6488
69 -229.380820 0.317E-03 0.356855 0.366E-02 0.005066 0.285E-04 16606.9067
70 -229.380750 0.320E-03 0.356056 0.369E-02 0.005059 0.288E-04 16625.2121
71 -229.380807 0.321E-03 0.356670 0.369E-02 0.005065 0.288E-04 16709.5079
72 -229.380768 0.318E-03 0.356472 0.365E-02 0.005059 0.288E-04 16723.0004
73 -229.380776 0.314E-03 0.356563 0.360E-02 0.005059 0.284E-04 16757.3371
74 -229.380774 0.310E-03 0.356504 0.355E-02 0.005060 0.280E-04 16855.2787
75 -229.380818 0.309E-03 0.357009 0.354E-02 0.005063 0.279E-04 16887.3555
76 -229.380888 0.313E-03 0.357797 0.358E-02 0.005070 0.284E-04 16927.0570
77 -229.380929 0.311E-03 0.358312 0.357E-02 0.005073 0.281E-04 17022.2524
78 -229.380911 0.308E-03 0.358126 0.353E-02 0.005071 0.279E-04 17079.4206
79 -229.380965 0.309E-03 0.358653 0.353E-02 0.005077 0.282E-04 17096.9933
80 -229.381051 0.317E-03 0.359576 0.360E-02 0.005085 0.290E-04 17194.9440
81 -229.381086 0.315E-03 0.359979 0.358E-02 0.005088 0.288E-04 17222.6480
82 -229.381081 0.311E-03 0.359973 0.354E-02 0.005087 0.284E-04 17293.6784
83 -229.381045 0.309E-03 0.359581 0.352E-02 0.005084 0.283E-04 17306.0537
84 -229.381007 0.308E-03 0.359163 0.350E-02 0.005081 0.282E-04 17379.8003
85 -229.381013 0.304E-03 0.359355 0.346E-02 0.005080 0.278E-04 17445.0013
86 -229.380981 0.300E-03 0.359099 0.341E-02 0.005077 0.274E-04 17520.4063
87 -229.380963 0.297E-03 0.358804 0.338E-02 0.005076 0.271E-04 17594.3777
89 -229.380968 0.294E-03 0.358999 0.336E-02 0.005075 0.269E-04 17645.2536
90 -229.381020 0.296E-03 0.359581 0.337E-02 0.005080 0.270E-04 17647.2897
91 -229.380990 0.294E-03 0.359350 0.334E-02 0.005076 0.271E-04 17744.7235
92 -229.380994 0.292E-03 0.359372 0.332E-02 0.005076 0.269E-04 17798.6842
93 -229.381022 0.290E-03 0.359736 0.331E-02 0.005078 0.266E-04 17864.9511
94 -229.380976 0.291E-03 0.359205 0.332E-02 0.005073 0.266E-04 17870.8451
95 -229.380999 0.289E-03 0.359454 0.329E-02 0.005076 0.264E-04 17891.5874
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782 -229.381567 0.982E-04 0.366168 0.111E-02 0.005123 0.910E-05 31186.0513
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787 -229.381566 0.976E-04 0.366156 0.110E-02 0.005123 0.905E-05 31227.1442
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828 -229.381548 0.946E-04 0.365902 0.107E-02 0.005121 0.876E-05 31522.6865
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831 -229.381539 0.944E-04 0.365806 0.107E-02 0.005121 0.874E-05 31539.5008
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834 -229.381545 0.941E-04 0.365874 0.106E-02 0.005121 0.872E-05 31575.9155
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838 -229.381549 0.938E-04 0.365935 0.106E-02 0.005121 0.868E-05 31605.6168
839 -229.381551 0.937E-04 0.365952 0.106E-02 0.005122 0.867E-05 31611.7923
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842 -229.381556 0.934E-04 0.366012 0.106E-02 0.005122 0.865E-05 31622.9902
843 -229.381555 0.934E-04 0.365996 0.105E-02 0.005122 0.865E-05 31635.5438
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852 -229.381553 0.925E-04 0.365980 0.105E-02 0.005122 0.857E-05 31697.4872
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864 -229.381561 0.918E-04 0.366045 0.104E-02 0.005123 0.851E-05 31758.7484
865 -229.381560 0.917E-04 0.366035 0.103E-02 0.005123 0.850E-05 31760.5662
866 -229.381561 0.916E-04 0.366045 0.103E-02 0.005123 0.849E-05 31778.2255
867 -229.381561 0.915E-04 0.366044 0.103E-02 0.005123 0.848E-05 31782.8459
869 -229.381568 0.915E-04 0.366117 0.103E-02 0.005123 0.848E-05 31796.9631
870 -229.381568 0.914E-04 0.366119 0.103E-02 0.005123 0.847E-05 31801.7164
871 -229.381566 0.913E-04 0.366101 0.103E-02 0.005123 0.846E-05 31805.9980
872 -229.381562 0.913E-04 0.366058 0.103E-02 0.005123 0.846E-05 31821.8123
873 -229.381559 0.913E-04 0.366018 0.103E-02 0.005123 0.846E-05 31826.0592
874 -229.381556 0.909E-04 0.366013 0.103E-02 0.005122 0.842E-05 31830.8659
876 -229.381566 0.911E-04 0.366131 0.103E-02 0.005123 0.843E-05 31847.2177
878 -229.381562 0.909E-04 0.366092 0.103E-02 0.005123 0.841E-05 31852.1950
879 -229.381562 0.908E-04 0.366091 0.103E-02 0.005122 0.840E-05 31872.6032
881 -229.381560 0.909E-04 0.366074 0.103E-02 0.005122 0.840E-05 31877.6702
882 -229.381566 0.909E-04 0.366131 0.103E-02 0.005123 0.841E-05 31881.0615
883 -229.381563 0.909E-04 0.366099 0.103E-02 0.005123 0.841E-05 31898.2317
884 -229.381557 0.910E-04 0.366033 0.103E-02 0.005122 0.841E-05 31906.5418
885 -229.381564 0.911E-04 0.366106 0.103E-02 0.005123 0.843E-05 31923.3404
886 -229.381564 0.910E-04 0.366109 0.103E-02 0.005123 0.842E-05 31927.5577
887 -229.381568 0.910E-04 0.366150 0.103E-02 0.005123 0.843E-05 31945.3445
888 -229.381567 0.909E-04 0.366135 0.103E-02 0.005123 0.842E-05 31948.0602
889 -229.381567 0.908E-04 0.366142 0.103E-02 0.005123 0.841E-05 31969.7421
891 -229.381565 0.906E-04 0.366127 0.102E-02 0.005123 0.839E-05 31973.2070
892 -229.381563 0.905E-04 0.366095 0.102E-02 0.005123 0.838E-05 31995.6230
894 -229.381564 0.905E-04 0.366097 0.102E-02 0.005123 0.838E-05 32002.4533
895 -229.381560 0.904E-04 0.366061 0.102E-02 0.005123 0.837E-05 32007.6457
896 -229.381561 0.903E-04 0.366068 0.102E-02 0.005123 0.836E-05 32021.1904
897 -229.381566 0.904E-04 0.366119 0.102E-02 0.005123 0.837E-05 32023.2921
898 -229.381561 0.904E-04 0.366073 0.102E-02 0.005123 0.837E-05 32031.5058
899 -229.381568 0.905E-04 0.366148 0.102E-02 0.005123 0.838E-05 32045.7796
901 -229.381561 0.904E-04 0.366069 0.102E-02 0.005123 0.838E-05 32058.5509
902 -229.381564 0.904E-04 0.366107 0.102E-02 0.005123 0.837E-05 32070.3404
903 -229.381560 0.904E-04 0.366063 0.102E-02 0.005122 0.837E-05 32072.7915
904 -229.381559 0.903E-04 0.366057 0.102E-02 0.005122 0.836E-05 32080.3717
905 -229.381556 0.903E-04 0.366015 0.102E-02 0.005122 0.836E-05 32098.9881
909 -229.381560 0.899E-04 0.366060 0.102E-02 0.005123 0.833E-05 32103.4411
910 -229.381559 0.898E-04 0.366048 0.101E-02 0.005122 0.832E-05 32108.2754
911 -229.381558 0.897E-04 0.366034 0.101E-02 0.005122 0.831E-05 32122.6710
912 -229.381558 0.896E-04 0.366033 0.101E-02 0.005122 0.831E-05 32126.2500
913 -229.381554 0.896E-04 0.365989 0.101E-02 0.005122 0.831E-05 32128.6570
914 -229.381553 0.895E-04 0.365983 0.101E-02 0.005122 0.830E-05 32132.1889
915 -229.381551 0.895E-04 0.365965 0.101E-02 0.005122 0.829E-05 32151.7898
918 -229.381549 0.893E-04 0.365937 0.101E-02 0.005121 0.827E-05 32162.2351
919 -229.381547 0.892E-04 0.365922 0.101E-02 0.005121 0.826E-05 32177.6793
920 -229.381546 0.891E-04 0.365911 0.101E-02 0.005121 0.826E-05 32185.6935
921 -229.381545 0.890E-04 0.365906 0.100E-02 0.005121 0.825E-05 32191.2188
922 -229.381545 0.889E-04 0.365899 0.100E-02 0.005121 0.824E-05 32201.1011
923 -229.381542 0.889E-04 0.365869 0.100E-02 0.005121 0.824E-05 32203.5860
924 -229.381545 0.888E-04 0.365899 0.100E-02 0.005121 0.823E-05 32205.7773
925 -229.381544 0.887E-04 0.365890 0.100E-02 0.005121 0.822E-05 32212.9983
926 -229.381541 0.887E-04 0.365863 0.100E-02 0.005121 0.822E-05 32230.7866
929 -229.381548 0.886E-04 0.365927 0.999E-03 0.005121 0.821E-05 32236.2682
930 -229.381547 0.885E-04 0.365912 0.998E-03 0.005121 0.820E-05 32240.6737
931 -229.381545 0.884E-04 0.365898 0.997E-03 0.005121 0.819E-05 32256.4871
933 -229.381544 0.883E-04 0.365882 0.996E-03 0.005121 0.819E-05 32268.1794
934 -229.381541 0.882E-04 0.365847 0.996E-03 0.005121 0.818E-05 32281.4399
936 -229.381547 0.882E-04 0.365924 0.995E-03 0.005121 0.817E-05 32293.6239
937 -229.381548 0.881E-04 0.365928 0.994E-03 0.005121 0.816E-05 32306.3405
938 -229.381544 0.880E-04 0.365893 0.994E-03 0.005121 0.816E-05 32311.7562
939 -229.381545 0.880E-04 0.365896 0.993E-03 0.005121 0.815E-05 32317.2346
940 -229.381540 0.880E-04 0.365847 0.993E-03 0.005121 0.815E-05 32320.5084
941 -229.381539 0.879E-04 0.365833 0.992E-03 0.005121 0.814E-05 32331.6239
943 -229.381538 0.877E-04 0.365817 0.990E-03 0.005120 0.813E-05 32343.9746
945 -229.381537 0.875E-04 0.365803 0.988E-03 0.005120 0.811E-05 32360.6725
946 -229.381535 0.875E-04 0.365780 0.987E-03 0.005120 0.810E-05 32368.2915
947 -229.381536 0.874E-04 0.365796 0.987E-03 0.005120 0.810E-05 32382.2968
948 -229.381534 0.873E-04 0.365780 0.986E-03 0.005120 0.809E-05 32383.5071
949 -229.381537 0.872E-04 0.365809 0.985E-03 0.005120 0.808E-05 32391.5065
950 -229.381534 0.872E-04 0.365780 0.984E-03 0.005120 0.808E-05 32407.2377
951 -229.381533 0.871E-04 0.365768 0.983E-03 0.005120 0.807E-05 32412.4388
952 -229.381539 0.872E-04 0.365841 0.985E-03 0.005120 0.808E-05 32420.9179
953 -229.381539 0.871E-04 0.365845 0.984E-03 0.005120 0.807E-05 32431.6521
955 -229.381539 0.870E-04 0.365834 0.982E-03 0.005121 0.806E-05 32441.3493
956 -229.381540 0.869E-04 0.365833 0.981E-03 0.005121 0.805E-05 32445.9945
957 -229.381533 0.865E-04 0.365764 0.977E-03 0.005120 0.800E-05 32454.3311
958 -229.381534 0.864E-04 0.365775 0.976E-03 0.005120 0.800E-05 32461.7689
959 -229.381533 0.863E-04 0.365757 0.975E-03 0.005120 0.799E-05 32471.1276
960 -229.381531 0.862E-04 0.365736 0.975E-03 0.005120 0.798E-05 32478.8098
962 -229.381537 0.862E-04 0.365804 0.974E-03 0.005120 0.798E-05 32489.4825
963 -229.381534 0.862E-04 0.365767 0.974E-03 0.005120 0.797E-05 32491.8943
964 -229.381536 0.861E-04 0.365784 0.973E-03 0.005120 0.797E-05 32501.6779
965 -229.381536 0.860E-04 0.365789 0.972E-03 0.005120 0.796E-05 32505.6295
966 -229.381540 0.860E-04 0.365824 0.972E-03 0.005121 0.796E-05 32516.9234
967 -229.381538 0.859E-04 0.365797 0.971E-03 0.005120 0.795E-05 32525.0424
969 -229.381542 0.859E-04 0.365858 0.971E-03 0.005121 0.795E-05 32530.2056
970 -229.381538 0.859E-04 0.365817 0.971E-03 0.005120 0.795E-05 32534.0958
971 -229.381540 0.858E-04 0.365839 0.970E-03 0.005121 0.794E-05 32550.6965
974 -229.381545 0.859E-04 0.365886 0.971E-03 0.005121 0.796E-05 32563.8299
975 -229.381543 0.859E-04 0.365867 0.970E-03 0.005121 0.795E-05 32576.0252
978 -229.381543 0.857E-04 0.365878 0.969E-03 0.005121 0.793E-05 32580.9182
979 -229.381541 0.856E-04 0.365858 0.968E-03 0.005121 0.792E-05 32587.6948
980 -229.381542 0.855E-04 0.365869 0.967E-03 0.005121 0.791E-05 32600.5574
983 -229.381540 0.853E-04 0.365829 0.965E-03 0.005121 0.789E-05 32604.3202
984 -229.381545 0.853E-04 0.365884 0.965E-03 0.005121 0.789E-05 32625.8286
985 -229.381546 0.853E-04 0.365902 0.965E-03 0.005121 0.789E-05 32630.9651
986 -229.381546 0.852E-04 0.365901 0.964E-03 0.005121 0.788E-05 32640.0346
987 -229.381543 0.852E-04 0.365867 0.963E-03 0.005121 0.788E-05 32649.9228
989 -229.381540 0.850E-04 0.365833 0.962E-03 0.005121 0.786E-05 32653.0141
990 -229.381536 0.850E-04 0.365788 0.962E-03 0.005120 0.787E-05 32655.1453
991 -229.381533 0.850E-04 0.365754 0.961E-03 0.005120 0.786E-05 32662.5573
992 -229.381532 0.849E-04 0.365740 0.960E-03 0.005120 0.786E-05 32673.3328
995 -229.381532 0.849E-04 0.365745 0.961E-03 0.005120 0.785E-05 32678.1863
996 -229.381535 0.848E-04 0.365787 0.960E-03 0.005120 0.784E-05 32697.8828
998 -229.381532 0.847E-04 0.365762 0.959E-03 0.005120 0.783E-05 32703.3489
999 -229.381532 0.846E-04 0.365760 0.958E-03 0.005120 0.782E-05 32712.7536
1001 -229.381531 0.845E-04 0.365747 0.956E-03 0.005120 0.781E-05 32715.3563
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.119650797943858E-003
-------
.. >>>>> [ RES MEM : 7.539410 GB ] [ VIRT MEM : 19.546810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49677.237240 s ] [ CPU TIME: 6308473.080021 s ] <<<<< ..
* Number of generators 5242858
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.541027 GB ] [ VIRT MEM : 19.546810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49677.353431 s ] [ CPU TIME: 6308473.196053 s ] <<<<< ..
* Number of selectors 5242858
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9428937726053815
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.33917053
# PT2 -0.04236030 0.00008446
# rPT2 -0.04214454 0.00008403
#
# E+PT2 -229.38153084 0.00008446
# E+rPT2 -229.38131507 0.00008403
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.610011139968506E-003
E = -229.339170534164
Variance = 0.365747242974779 +/- 9.559475682838604E-004
PT norm = 7.155173511483741E-002 +/- 5.457750589415131E-005
PT2 = -4.236030377448220E-002 +/- 8.446338739078572E-005
rPT2 = -4.214453845455437E-002 +/- 8.403316692070637E-005
E+PT2 = -229.381530837938 +/- 8.446338739078572E-005
E+rPT2 = -229.381315072618 +/- 8.403316692070637E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.120008596213
Vee = 238.486154910530
Vecp = 0.000000000000000E+000
T = 229.186453388312
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0484 -229.40876503
-0.0547 -229.41004699
-0.0617 -229.40929456
-0.0689 -229.40947314
-0.0772 -229.40970115
-0.0872 -229.41006941
-0.1009 -229.40945116
=========== ===================
* Number of unique alpha determinants 537895
* Number of unique beta determinants 537864
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.151558 GB ] [ VIRT MEM : 20.278194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50140.397047 s ] [ CPU TIME: 6355648.811351 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.51101893186569
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3391705342 0.002610 0.121E-02
1 -229.3486951340 0.002371 0.142E-03
2 -229.3489400343 0.002466 0.141E-04
3 -229.3489773148 0.002501 0.162E-05
4 -229.3489855196 0.002508 0.342E-06
5 -229.3489877899 0.002507 0.111E-06
6 -229.3489885107 0.002508 0.344E-07
7 -229.3489887286 0.002509 0.943E-08
8 -229.3489887846 0.002509 0.246E-08
9 -229.3489887988 0.002509 0.681E-09
10 -229.3489888026 0.002509 0.200E-09
11 -229.3489888038 0.002509 0.584E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.522152 GB ] [ VIRT MEM : 34.328987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54412.566748 s ] [ CPU TIME: 6851965.908861 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.037720 GB ] [ VIRT MEM : 20.149281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54413.634711 s ] [ CPU TIME: 6851976.618572 s ] <<<<< ..
* Energy of state 1 -229.3489888037743
* S^2 of state 1 0.2508907218273020E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.028557 GB ] [ VIRT MEM : 20.149281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54467.473793 s ] [ CPU TIME: 6852553.694929 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.426014 GB ] [ VIRT MEM : 18.527702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54470.979502 s ] [ CPU TIME: 6852779.027167 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3489888037743
.. >>>>> [ RES MEM : 8.014576 GB ] [ VIRT MEM : 20.217163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54476.141923 s ] [ CPU TIME: 6853310.796943 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.014576 GB ] [ VIRT MEM : 20.217163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54476.381313 s ] [ CPU TIME: 6853311.036210 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 638
* Number of tasks 10977203
* Number of fragmented tasks 10159
* Number of threads for PT2 128
* Memory (Gb) 33.22952973637730
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.383914 0.274E-02 0.306421 0.292E-01 0.004148 0.271E-03 8154.9765
4 -229.384463 0.193E-02 0.312487 0.207E-01 0.004199 0.190E-03 9827.6796
5 -229.384318 0.146E-02 0.311284 0.156E-01 0.004186 0.142E-03 11330.5975
6 -229.384104 0.119E-02 0.308272 0.130E-01 0.004173 0.115E-03 12870.2854
7 -229.384053 0.100E-02 0.307583 0.109E-01 0.004173 0.953E-04 13934.6823
8 -229.383987 0.860E-03 0.306721 0.941E-02 0.004166 0.819E-04 15369.1601
9 -229.384213 0.787E-03 0.309339 0.861E-02 0.004187 0.753E-04 16760.5540
10 -229.384289 0.702E-03 0.309938 0.760E-02 0.004195 0.680E-04 16953.8467
11 -229.384762 0.793E-03 0.315598 0.888E-02 0.004237 0.753E-04 17181.9993
12 -229.385096 0.799E-03 0.319556 0.909E-02 0.004266 0.745E-04 17929.5544
13 -229.384864 0.771E-03 0.316708 0.884E-02 0.004249 0.708E-04 18203.2670
14 -229.384783 0.718E-03 0.316176 0.819E-02 0.004236 0.666E-04 18888.4817
15 -229.384798 0.667E-03 0.316129 0.761E-02 0.004240 0.620E-04 19606.1970
16 -229.384665 0.637E-03 0.314122 0.737E-02 0.004233 0.584E-04 19694.2423
17 -229.384588 0.603E-03 0.313396 0.696E-02 0.004224 0.556E-04 19875.7242
18 -229.384357 0.614E-03 0.310841 0.705E-02 0.004202 0.569E-04 20332.6770
19 -229.384393 0.581E-03 0.311311 0.667E-02 0.004204 0.538E-04 21305.7343
20 -229.384449 0.554E-03 0.312060 0.637E-02 0.004207 0.512E-04 22180.3090
21 -229.384306 0.546E-03 0.310496 0.626E-02 0.004194 0.505E-04 22303.9440
22 -229.384356 0.524E-03 0.311199 0.601E-02 0.004197 0.484E-04 22542.3286
23 -229.384452 0.509E-03 0.311898 0.578E-02 0.004209 0.478E-04 22860.6977
24 -229.384490 0.489E-03 0.312145 0.554E-02 0.004215 0.462E-04 23242.3766
25 -229.384538 0.471E-03 0.312817 0.535E-02 0.004219 0.444E-04 23464.0637
26 -229.384764 0.506E-03 0.315394 0.578E-02 0.004239 0.471E-04 23612.5766
27 -229.384692 0.492E-03 0.314434 0.564E-02 0.004234 0.456E-04 24537.0771
28 -229.384756 0.478E-03 0.315189 0.549E-02 0.004239 0.443E-04 25297.8544
29 -229.384875 0.481E-03 0.316502 0.554E-02 0.004251 0.443E-04 25879.7121
30 -229.384945 0.467E-03 0.317359 0.539E-02 0.004256 0.430E-04 26615.4438
31 -229.384955 0.452E-03 0.317434 0.520E-02 0.004257 0.418E-04 26815.1122
32 -229.384922 0.439E-03 0.316927 0.506E-02 0.004256 0.405E-04 27234.1410
33 -229.384996 0.432E-03 0.317838 0.499E-02 0.004261 0.396E-04 27432.0535
34 -229.385071 0.426E-03 0.318404 0.487E-02 0.004272 0.398E-04 28130.7412
35 -229.385226 0.442E-03 0.320413 0.515E-02 0.004283 0.403E-04 28347.4020
36 -229.385251 0.428E-03 0.320746 0.499E-02 0.004285 0.389E-04 28559.4540
37 -229.385382 0.437E-03 0.322386 0.513E-02 0.004295 0.393E-04 28705.9863
38 -229.385295 0.434E-03 0.321618 0.505E-02 0.004285 0.397E-04 28881.2239
39 -229.385241 0.426E-03 0.320915 0.497E-02 0.004281 0.389E-04 29130.7972
40 -229.385147 0.427E-03 0.319750 0.500E-02 0.004273 0.386E-04 29346.7044
41 -229.385169 0.417E-03 0.320086 0.489E-02 0.004274 0.377E-04 29869.9068
42 -229.385329 0.438E-03 0.321852 0.509E-02 0.004289 0.396E-04 30456.2984
43 -229.385425 0.435E-03 0.323048 0.507E-02 0.004296 0.392E-04 30982.4128
44 -229.385347 0.432E-03 0.322229 0.502E-02 0.004289 0.391E-04 31115.2119
45 -229.385439 0.433E-03 0.323205 0.500E-02 0.004298 0.394E-04 31318.7484
46 -229.385378 0.427E-03 0.322605 0.494E-02 0.004291 0.390E-04 31444.6943
47 -229.385473 0.428E-03 0.323644 0.494E-02 0.004301 0.392E-04 31776.1019
48 -229.385402 0.422E-03 0.322856 0.487E-02 0.004295 0.385E-04 31948.0244
49 -229.385458 0.417E-03 0.323467 0.481E-02 0.004300 0.382E-04 32134.6768
50 -229.385590 0.429E-03 0.324924 0.494E-02 0.004313 0.394E-04 32393.8982
51 -229.385597 0.422E-03 0.325049 0.485E-02 0.004313 0.389E-04 32641.7126
52 -229.385571 0.415E-03 0.324811 0.476E-02 0.004310 0.383E-04 32781.7045
53 -229.385587 0.407E-03 0.325033 0.467E-02 0.004311 0.376E-04 32870.9321
54 -229.385598 0.399E-03 0.325173 0.459E-02 0.004312 0.367E-04 33057.4964
55 -229.385576 0.393E-03 0.324941 0.451E-02 0.004310 0.360E-04 33196.7398
56 -229.385613 0.387E-03 0.325221 0.444E-02 0.004315 0.357E-04 33246.0793
57 -229.385596 0.381E-03 0.324940 0.437E-02 0.004314 0.351E-04 33252.2555
58 -229.385660 0.378E-03 0.325678 0.435E-02 0.004320 0.346E-04 33454.4544
59 -229.385715 0.375E-03 0.326411 0.433E-02 0.004324 0.343E-04 33481.2761
60 -229.385682 0.371E-03 0.325973 0.428E-02 0.004322 0.338E-04 33571.2908
61 -229.385738 0.369E-03 0.326623 0.426E-02 0.004326 0.336E-04 33690.0818
62 -229.385750 0.363E-03 0.326882 0.420E-02 0.004326 0.331E-04 33809.3817
63 -229.385768 0.358E-03 0.327202 0.415E-02 0.004327 0.325E-04 34010.9118
64 -229.385786 0.351E-03 0.327422 0.408E-02 0.004328 0.319E-04 34047.1041
65 -229.385789 0.346E-03 0.327411 0.402E-02 0.004328 0.314E-04 34124.5615
67 -229.385801 0.347E-03 0.327403 0.401E-02 0.004331 0.316E-04 34222.7648
68 -229.385789 0.342E-03 0.327176 0.396E-02 0.004331 0.311E-04 34359.7995
69 -229.385714 0.345E-03 0.326310 0.400E-02 0.004324 0.313E-04 34531.6136
70 -229.385698 0.340E-03 0.326088 0.393E-02 0.004323 0.312E-04 34554.3772
71 -229.385834 0.362E-03 0.327483 0.411E-02 0.004337 0.338E-04 34754.4904
72 -229.385873 0.359E-03 0.327864 0.407E-02 0.004341 0.335E-04 34776.9497
73 -229.385917 0.357E-03 0.328521 0.407E-02 0.004344 0.332E-04 34884.1622
74 -229.385981 0.358E-03 0.329254 0.408E-02 0.004349 0.332E-04 35086.4357
75 -229.385951 0.355E-03 0.329005 0.405E-02 0.004346 0.329E-04 35154.1184
76 -229.385899 0.354E-03 0.328389 0.404E-02 0.004341 0.328E-04 35249.0205
77 -229.385962 0.355E-03 0.329084 0.405E-02 0.004347 0.329E-04 35435.1400
78 -229.385911 0.354E-03 0.328499 0.404E-02 0.004342 0.328E-04 35587.3549
79 -229.385875 0.352E-03 0.328145 0.400E-02 0.004338 0.326E-04 35600.2469
80 -229.385855 0.348E-03 0.327930 0.396E-02 0.004336 0.323E-04 35800.2250
81 -229.385852 0.343E-03 0.327950 0.391E-02 0.004336 0.319E-04 35868.4340
82 -229.385823 0.340E-03 0.327496 0.389E-02 0.004334 0.315E-04 35986.1024
83 -229.385833 0.337E-03 0.327756 0.386E-02 0.004334 0.311E-04 36000.8537
84 -229.385792 0.336E-03 0.327297 0.384E-02 0.004330 0.310E-04 36157.9856
85 -229.385817 0.333E-03 0.327582 0.381E-02 0.004332 0.307E-04 36268.5829
86 -229.385780 0.331E-03 0.327213 0.378E-02 0.004328 0.306E-04 36424.6600
87 -229.385725 0.331E-03 0.326596 0.379E-02 0.004323 0.307E-04 36586.3395
88 -229.385694 0.329E-03 0.326348 0.375E-02 0.004320 0.305E-04 36596.2006
89 -229.385687 0.327E-03 0.326226 0.373E-02 0.004319 0.303E-04 36720.7905
90 -229.385698 0.323E-03 0.326344 0.369E-02 0.004321 0.300E-04 36722.7027
91 -229.385688 0.320E-03 0.326277 0.365E-02 0.004319 0.297E-04 36919.5869
92 -229.385769 0.327E-03 0.327196 0.372E-02 0.004327 0.303E-04 37048.0288
93 -229.385773 0.323E-03 0.327251 0.368E-02 0.004327 0.300E-04 37168.6424
94 -229.385731 0.323E-03 0.326656 0.369E-02 0.004325 0.298E-04 37216.4506
95 -229.385740 0.319E-03 0.326682 0.365E-02 0.004326 0.295E-04 37260.9511
96 -229.385742 0.315E-03 0.326670 0.361E-02 0.004327 0.290E-04 37375.8995
97 -229.385766 0.312E-03 0.326872 0.357E-02 0.004330 0.289E-04 37529.4321
98 -229.385751 0.310E-03 0.326640 0.354E-02 0.004329 0.286E-04 37586.5571
99 -229.385744 0.306E-03 0.326620 0.351E-02 0.004328 0.283E-04 37591.0793
100 -229.385753 0.303E-03 0.326727 0.347E-02 0.004329 0.280E-04 37702.5629
101 -229.385834 0.311E-03 0.327686 0.357E-02 0.004336 0.287E-04 37741.9845
103 -229.385819 0.308E-03 0.327500 0.354E-02 0.004335 0.284E-04 37915.0428
104 -229.385865 0.309E-03 0.328045 0.354E-02 0.004339 0.284E-04 38092.3785
105 -229.385819 0.310E-03 0.327557 0.354E-02 0.004335 0.286E-04 38273.4064
106 -229.385837 0.307E-03 0.327763 0.352E-02 0.004336 0.284E-04 38274.5742
107 -229.385811 0.305E-03 0.327485 0.350E-02 0.004334 0.281E-04 38329.4309
108 -229.385851 0.305E-03 0.327838 0.349E-02 0.004339 0.282E-04 38336.6026
109 -229.385845 0.302E-03 0.327734 0.345E-02 0.004338 0.279E-04 38411.7244
110 -229.385815 0.301E-03 0.327359 0.344E-02 0.004336 0.278E-04 38502.0182
111 -229.385851 0.301E-03 0.327782 0.344E-02 0.004339 0.277E-04 38653.4148
112 -229.385878 0.299E-03 0.328004 0.341E-02 0.004342 0.277E-04 38695.5120
113 -229.385913 0.299E-03 0.328312 0.340E-02 0.004346 0.277E-04 38819.3804
114 -229.385897 0.296E-03 0.328143 0.337E-02 0.004344 0.275E-04 38966.0661
115 -229.385898 0.294E-03 0.328147 0.334E-02 0.004345 0.273E-04 39072.3142
116 -229.385893 0.290E-03 0.328086 0.330E-02 0.004344 0.269E-04 39084.0189
117 -229.385848 0.291E-03 0.327537 0.332E-02 0.004340 0.269E-04 39122.3741
118 -229.385844 0.289E-03 0.327507 0.329E-02 0.004340 0.267E-04 39213.7544
119 -229.385864 0.287E-03 0.327769 0.328E-02 0.004341 0.265E-04 39235.3274
120 -229.385815 0.289E-03 0.327216 0.330E-02 0.004337 0.267E-04 39420.1331
121 -229.385821 0.286E-03 0.327238 0.327E-02 0.004338 0.265E-04 39437.1715
122 -229.385843 0.285E-03 0.327510 0.325E-02 0.004340 0.263E-04 39547.4121
123 -229.385822 0.283E-03 0.327333 0.323E-02 0.004337 0.261E-04 39726.1352
124 -229.385833 0.281E-03 0.327439 0.321E-02 0.004338 0.259E-04 39900.9166
125 -229.385816 0.279E-03 0.327189 0.319E-02 0.004337 0.257E-04 40059.7303
126 -229.385810 0.277E-03 0.327143 0.317E-02 0.004336 0.255E-04 40210.3127
127 -229.385824 0.275E-03 0.327314 0.315E-02 0.004337 0.253E-04 40242.3470
128 -229.385778 0.277E-03 0.326798 0.317E-02 0.004333 0.255E-04 40384.9601
129 -229.385781 0.276E-03 0.326848 0.316E-02 0.004333 0.253E-04 40419.5484
130 -229.385792 0.274E-03 0.326963 0.313E-02 0.004335 0.252E-04 40422.4951
131 -229.385778 0.272E-03 0.326788 0.311E-02 0.004333 0.250E-04 40555.1397
132 -229.385778 0.270E-03 0.326768 0.309E-02 0.004334 0.248E-04 40586.9825
133 -229.385773 0.268E-03 0.326725 0.307E-02 0.004333 0.246E-04 40590.5377
134 -229.385740 0.268E-03 0.326285 0.308E-02 0.004331 0.246E-04 40719.6278
135 -229.385780 0.268E-03 0.326779 0.308E-02 0.004334 0.244E-04 40797.1423
136 -229.385807 0.267E-03 0.327022 0.307E-02 0.004337 0.244E-04 40903.6270
137 -229.385812 0.265E-03 0.327099 0.304E-02 0.004337 0.243E-04 41071.6473
138 -229.385798 0.264E-03 0.326923 0.303E-02 0.004336 0.241E-04 41202.8281
139 -229.385798 0.262E-03 0.326938 0.301E-02 0.004336 0.239E-04 41243.8099
141 -229.385798 0.259E-03 0.326963 0.297E-02 0.004335 0.237E-04 41332.8052
142 -229.385823 0.258E-03 0.327285 0.297E-02 0.004338 0.236E-04 41466.9148
143 -229.385800 0.258E-03 0.327039 0.296E-02 0.004335 0.236E-04 41609.3851
144 -229.385804 0.256E-03 0.327028 0.294E-02 0.004337 0.234E-04 41689.4911
145 -229.385796 0.253E-03 0.326829 0.290E-02 0.004337 0.233E-04 41692.0056
146 -229.385792 0.252E-03 0.326754 0.288E-02 0.004337 0.231E-04 41783.3421
147 -229.385775 0.250E-03 0.326563 0.287E-02 0.004335 0.230E-04 41931.6978
148 -229.385764 0.249E-03 0.326424 0.286E-02 0.004334 0.229E-04 42002.3314
149 -229.385741 0.248E-03 0.326183 0.285E-02 0.004332 0.228E-04 42136.1946
150 -229.385734 0.247E-03 0.326117 0.283E-02 0.004331 0.227E-04 42155.6028
151 -229.385761 0.247E-03 0.326549 0.284E-02 0.004333 0.226E-04 42268.3562
152 -229.385758 0.245E-03 0.326506 0.282E-02 0.004333 0.224E-04 42416.2102
153 -229.385765 0.243E-03 0.326572 0.281E-02 0.004334 0.223E-04 42544.1148
154 -229.385768 0.242E-03 0.326593 0.279E-02 0.004334 0.221E-04 42691.3966
155 -229.385778 0.240E-03 0.326661 0.277E-02 0.004335 0.220E-04 42853.0616
156 -229.385748 0.241E-03 0.326303 0.277E-02 0.004333 0.220E-04 42948.9741
157 -229.385759 0.239E-03 0.326401 0.276E-02 0.004334 0.219E-04 43022.1363
158 -229.385740 0.239E-03 0.326185 0.275E-02 0.004332 0.218E-04 43082.2254
159 -229.385729 0.237E-03 0.326029 0.274E-02 0.004331 0.217E-04 43217.9073
160 -229.385720 0.236E-03 0.325941 0.272E-02 0.004331 0.216E-04 43319.7632
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1530 -229.385512 0.740E-04 0.323076 0.844E-03 0.004316 0.680E-05 74516.7335
1531 -229.385512 0.739E-04 0.323082 0.843E-03 0.004316 0.679E-05 74521.3841
1532 -229.385510 0.739E-04 0.323059 0.843E-03 0.004316 0.679E-05 74524.9561
1534 -229.385509 0.738E-04 0.323040 0.842E-03 0.004315 0.678E-05 74529.3100
1535 -229.385506 0.738E-04 0.323011 0.842E-03 0.004315 0.678E-05 74551.3402
1539 -229.385507 0.737E-04 0.323034 0.841E-03 0.004315 0.678E-05 74553.4792
1540 -229.385505 0.737E-04 0.323007 0.841E-03 0.004315 0.678E-05 74556.4196
1541 -229.385505 0.737E-04 0.323009 0.840E-03 0.004315 0.677E-05 74557.7477
1542 -229.385505 0.736E-04 0.323005 0.840E-03 0.004315 0.677E-05 74560.3352
1543 -229.385509 0.737E-04 0.323049 0.840E-03 0.004315 0.677E-05 74565.1003
1544 -229.385509 0.736E-04 0.323045 0.840E-03 0.004315 0.677E-05 74568.3431
1545 -229.385507 0.736E-04 0.323023 0.840E-03 0.004315 0.677E-05 74572.8356
1546 -229.385507 0.736E-04 0.323024 0.839E-03 0.004315 0.676E-05 74591.8303
1552 -229.385517 0.736E-04 0.323137 0.839E-03 0.004316 0.676E-05 74597.0971
1553 -229.385516 0.735E-04 0.323134 0.838E-03 0.004316 0.676E-05 74604.7886
1555 -229.385519 0.735E-04 0.323173 0.838E-03 0.004316 0.675E-05 74608.2112
1556 -229.385520 0.734E-04 0.323189 0.837E-03 0.004316 0.675E-05 74612.5459
1557 -229.385520 0.734E-04 0.323181 0.837E-03 0.004316 0.674E-05 74615.7834
1558 -229.385519 0.733E-04 0.323172 0.836E-03 0.004316 0.674E-05 74637.4099
1564 -229.385522 0.733E-04 0.323200 0.836E-03 0.004317 0.674E-05 74641.3063
1565 -229.385519 0.733E-04 0.323167 0.836E-03 0.004316 0.674E-05 74644.2287
1567 -229.385519 0.733E-04 0.323169 0.836E-03 0.004316 0.674E-05 74647.8868
1568 -229.385516 0.733E-04 0.323135 0.836E-03 0.004316 0.674E-05 74651.6744
1569 -229.385516 0.732E-04 0.323126 0.835E-03 0.004316 0.673E-05 74654.4764
1570 -229.385516 0.732E-04 0.323134 0.835E-03 0.004316 0.673E-05 74656.5564
1571 -229.385512 0.732E-04 0.323096 0.835E-03 0.004316 0.673E-05 74663.9369
1572 -229.385513 0.732E-04 0.323102 0.835E-03 0.004316 0.673E-05 74687.2305
1577 -229.385513 0.731E-04 0.323097 0.834E-03 0.004316 0.672E-05 74689.0776
1578 -229.385515 0.731E-04 0.323113 0.834E-03 0.004316 0.672E-05 74691.2796
1579 -229.385515 0.730E-04 0.323114 0.833E-03 0.004316 0.671E-05 74700.6333
1580 -229.385513 0.730E-04 0.323094 0.833E-03 0.004316 0.671E-05 74719.0085
1585 -229.385516 0.730E-04 0.323134 0.833E-03 0.004316 0.670E-05 74720.5703
1587 -229.385515 0.729E-04 0.323131 0.832E-03 0.004316 0.670E-05 74723.5252
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.315708585240916E-003
-------
.. >>>>> [ RES MEM : 9.179062 GB ] [ VIRT MEM : 21.742569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129240.401687 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.123684 GB ] [ VIRT MEM : 21.686481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129240.650794 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9509897330675330
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.34898880
# PT2 -0.03652473 0.00007288
# rPT2 -0.03636777 0.00007256
#
# E+PT2 -229.38551353 0.00007288
# E+rPT2 -229.38535658 0.00007256
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 2.508907218273020E-003
E = -229.348988803774
Variance = 0.323110799848328 +/- 8.315234689270137E-004
PT norm = 6.569405289096507E-002 +/- 5.093943583010000E-005
PT2 = -3.652472740966105E-002 +/- 7.287815024375383E-005
rPT2 = -3.636777469219583E-002 +/- 7.256498093255535E-005
E+PT2 = -229.385513531184 +/- 7.287815024375383E-005
E+rPT2 = -229.385356578467 +/- 7.256498093255535E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.129561352181
Vee = 238.464474846940
Vecp = 0.000000000000000E+000
T = 229.207867938260
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0421 -229.41079999
-0.0484 -229.40982441
-0.0547 -229.41017076
-0.0617 -229.40965706
-0.0689 -229.40968685
-0.0772 -229.40980188
-0.0872 -229.41005688
=========== ===================
* Number of unique alpha determinants 919966
* Number of unique beta determinants 919756
* Saved determinants 20971520
.. >>>>> [ RES MEM : 12.463291 GB ] [ VIRT MEM : 26.997551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131032.305683 s ] [ CPU TIME: ************** 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) 34.20398440584540
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3489888038 0.002509 0.110E-02
1 -229.3578407277 0.002194 0.132E-03
2 -229.3580811258 0.002281 0.143E-04
3 -229.3581176757 0.002312 0.167E-05
4 -229.3581261456 0.002316 0.369E-06
5 -229.3581285286 0.002313 0.118E-06
6 -229.3581293018 0.002313 0.385E-07
7 -229.3581295477 0.002313 0.112E-07
8 -229.3581296163 0.002313 0.316E-08
9 -229.3581296349 0.002313 0.914E-09
10 -229.3581296401 0.002313 0.270E-09
11 -229.3581296417 0.002313 0.812E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.278782 GB ] [ VIRT MEM : 55.185066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150709.754895 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 12.309975 GB ] [ VIRT MEM : 26.825672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150711.824458 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.3581296417025
* S^2 of state 1 0.2313413136666016E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.301697 GB ] [ VIRT MEM : 26.825672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150818.228152 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971451
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.378208 GB ] [ VIRT MEM : 24.177696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150825.052524 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971451
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3581296417025
.. >>>>> [ RES MEM : 14.675610 GB ] [ VIRT MEM : 27.662090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150834.955063 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971451
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.675610 GB ] [ VIRT MEM : 27.662090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150835.424962 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971451
* pt2_n_tasks_max 638
* Number of tasks 21478820
* Number of fragmented tasks 10796
* Number of threads for PT2 128
* Memory (Gb) 34.37288759190589
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.386932 0.160E-02 0.260224 0.205E-01 0.003371 0.134E-03 15098.5925
4 -229.386433 0.120E-02 0.253479 0.156E-01 0.003325 0.102E-03 18263.5517
5 -229.387170 0.120E-02 0.261814 0.148E-01 0.003392 0.105E-03 20990.0120
6 -229.387177 0.968E-03 0.262326 0.119E-01 0.003380 0.854E-04 23985.0599
7 -229.386832 0.891E-03 0.258182 0.109E-01 0.003350 0.786E-04 26182.1150
8 -229.387063 0.803E-03 0.261347 0.994E-02 0.003369 0.702E-04 28962.6245
9 -229.387012 0.712E-03 0.260789 0.878E-02 0.003364 0.629E-04 31471.6330
10 -229.386835 0.659E-03 0.258713 0.809E-02 0.003347 0.585E-04 31758.3004
11 -229.386884 0.598E-03 0.258954 0.731E-02 0.003352 0.531E-04 32365.8683
12 -229.387020 0.564E-03 0.259939 0.678E-02 0.003367 0.507E-04 33908.7983
13 -229.387196 0.547E-03 0.262055 0.658E-02 0.003382 0.488E-04 34452.8704
14 -229.387397 0.545E-03 0.264662 0.664E-02 0.003399 0.482E-04 36100.8561
15 -229.387603 0.549E-03 0.267326 0.674E-02 0.003412 0.467E-04 36962.2310
16 -229.388122 0.739E-03 0.272704 0.839E-02 0.003462 0.672E-04 37163.2717
17 -229.388389 0.744E-03 0.275267 0.830E-02 0.003492 0.700E-04 37605.6743
18 -229.388539 0.719E-03 0.276895 0.801E-02 0.003508 0.680E-04 38475.8326
19 -229.388354 0.705E-03 0.274808 0.786E-02 0.003491 0.666E-04 40227.6037
20 -229.388525 0.691E-03 0.276182 0.759E-02 0.003511 0.664E-04 42129.7855
21 -229.388548 0.658E-03 0.276167 0.721E-02 0.003516 0.633E-04 42374.6229
22 -229.388549 0.627E-03 0.276006 0.688E-02 0.003518 0.604E-04 42855.4951
23 -229.388362 0.626E-03 0.273795 0.693E-02 0.003501 0.599E-04 43404.9215
24 -229.388437 0.604E-03 0.274384 0.666E-02 0.003510 0.580E-04 44292.8743
25 -229.388401 0.580E-03 0.273824 0.641E-02 0.003509 0.556E-04 44715.6264
26 -229.388458 0.560E-03 0.274224 0.617E-02 0.003516 0.538E-04 45071.3923
27 -229.388564 0.549E-03 0.274954 0.598E-02 0.003530 0.535E-04 46676.7639
28 -229.388604 0.531E-03 0.275399 0.578E-02 0.003534 0.517E-04 47996.2262
29 -229.388550 0.513E-03 0.274911 0.557E-02 0.003527 0.502E-04 49424.8666
30 -229.388533 0.495E-03 0.274828 0.538E-02 0.003524 0.486E-04 50746.6119
31 -229.388533 0.480E-03 0.274658 0.521E-02 0.003526 0.471E-04 51144.0328
32 -229.388525 0.465E-03 0.274457 0.505E-02 0.003525 0.456E-04 52133.1778
33 -229.388702 0.485E-03 0.276594 0.535E-02 0.003541 0.468E-04 52570.9538
34 -229.388741 0.472E-03 0.276901 0.520E-02 0.003545 0.456E-04 53870.2404
35 -229.388824 0.466E-03 0.277521 0.509E-02 0.003556 0.455E-04 54276.0758
36 -229.388885 0.455E-03 0.278098 0.496E-02 0.003562 0.445E-04 54725.9850
37 -229.388831 0.446E-03 0.277586 0.485E-02 0.003556 0.437E-04 55068.7388
38 -229.388896 0.440E-03 0.278797 0.487E-02 0.003557 0.427E-04 55389.0920
39 -229.388977 0.436E-03 0.280068 0.492E-02 0.003562 0.418E-04 55747.1534
40 -229.388974 0.426E-03 0.280022 0.481E-02 0.003561 0.409E-04 56287.5303
41 -229.388978 0.416E-03 0.279983 0.469E-02 0.003564 0.399E-04 57296.2407
42 -229.389148 0.440E-03 0.281788 0.493E-02 0.003580 0.423E-04 58175.5803
43 -229.389257 0.442E-03 0.282791 0.490E-02 0.003592 0.429E-04 59179.9369
44 -229.389279 0.433E-03 0.283212 0.480E-02 0.003592 0.419E-04 59406.0734
45 -229.389254 0.424E-03 0.282715 0.472E-02 0.003592 0.410E-04 59828.0411
46 -229.389182 0.420E-03 0.281833 0.470E-02 0.003587 0.405E-04 60050.0173
47 -229.389047 0.434E-03 0.280446 0.483E-02 0.003573 0.417E-04 60817.6705
48 -229.389070 0.426E-03 0.280626 0.473E-02 0.003575 0.409E-04 61180.8178
49 -229.389010 0.421E-03 0.280012 0.468E-02 0.003569 0.405E-04 61636.0497
50 -229.389038 0.413E-03 0.280513 0.460E-02 0.003570 0.396E-04 62127.2175
51 -229.389097 0.409E-03 0.281432 0.461E-02 0.003574 0.389E-04 62548.6402
52 -229.389094 0.401E-03 0.281247 0.452E-02 0.003575 0.382E-04 62900.1220
53 -229.389218 0.414E-03 0.282682 0.467E-02 0.003586 0.393E-04 63177.0114
54 -229.389142 0.413E-03 0.281860 0.465E-02 0.003578 0.393E-04 63530.8324
55 -229.389081 0.410E-03 0.281148 0.462E-02 0.003573 0.389E-04 63795.8246
56 -229.389127 0.404E-03 0.281640 0.456E-02 0.003578 0.383E-04 63910.5630
57 -229.389128 0.397E-03 0.281608 0.448E-02 0.003578 0.377E-04 63970.1838
58 -229.389054 0.397E-03 0.280912 0.446E-02 0.003570 0.379E-04 64335.5800
59 -229.388960 0.401E-03 0.279771 0.453E-02 0.003563 0.379E-04 64413.7557
60 -229.388982 0.395E-03 0.279803 0.445E-02 0.003567 0.375E-04 64588.2103
61 -229.389010 0.390E-03 0.280087 0.439E-02 0.003569 0.370E-04 64775.3395
62 -229.388960 0.388E-03 0.279526 0.437E-02 0.003564 0.368E-04 65024.0474
63 -229.389065 0.396E-03 0.280833 0.450E-02 0.003573 0.373E-04 65383.6084
64 -229.389065 0.390E-03 0.280835 0.443E-02 0.003573 0.367E-04 65457.7727
65 -229.389188 0.403E-03 0.282064 0.453E-02 0.003586 0.383E-04 65585.9840
66 -229.389190 0.397E-03 0.282169 0.446E-02 0.003585 0.377E-04 65632.0712
67 -229.389150 0.393E-03 0.281757 0.441E-02 0.003581 0.374E-04 65858.8525
68 -229.389056 0.399E-03 0.280629 0.448E-02 0.003573 0.378E-04 66099.2269
69 -229.389049 0.393E-03 0.280439 0.442E-02 0.003574 0.372E-04 66426.2829
70 -229.389051 0.388E-03 0.280348 0.436E-02 0.003575 0.367E-04 66496.0398
71 -229.389061 0.382E-03 0.280518 0.430E-02 0.003576 0.362E-04 66840.2004
72 -229.389049 0.377E-03 0.280392 0.424E-02 0.003574 0.357E-04 66858.0299
73 -229.389019 0.371E-03 0.280047 0.418E-02 0.003571 0.352E-04 67013.1064
74 -229.388957 0.372E-03 0.279285 0.419E-02 0.003566 0.351E-04 67404.1972
75 -229.388959 0.367E-03 0.279244 0.413E-02 0.003567 0.346E-04 67556.3471
76 -229.388982 0.362E-03 0.279298 0.408E-02 0.003571 0.344E-04 67752.9623
77 -229.388984 0.357E-03 0.279386 0.402E-02 0.003570 0.339E-04 68133.9916
78 -229.389012 0.354E-03 0.279846 0.399E-02 0.003571 0.335E-04 68410.9192
79 -229.389025 0.349E-03 0.279952 0.394E-02 0.003572 0.331E-04 68477.1721
80 -229.389044 0.346E-03 0.280102 0.390E-02 0.003575 0.328E-04 68860.0674
81 -229.389031 0.342E-03 0.279984 0.385E-02 0.003573 0.324E-04 68995.1764
82 -229.389116 0.348E-03 0.280747 0.388E-02 0.003583 0.333E-04 69249.8676
83 -229.389074 0.348E-03 0.280327 0.387E-02 0.003578 0.333E-04 69268.2927
84 -229.389058 0.344E-03 0.280250 0.383E-02 0.003575 0.330E-04 69558.9655
85 -229.389150 0.352E-03 0.281273 0.392E-02 0.003584 0.337E-04 69776.1039
86 -229.389142 0.348E-03 0.281199 0.387E-02 0.003583 0.333E-04 70040.2554
87 -229.389127 0.344E-03 0.281000 0.383E-02 0.003582 0.330E-04 70332.8476
88 -229.389099 0.342E-03 0.280630 0.381E-02 0.003579 0.327E-04 70349.8153
89 -229.389101 0.338E-03 0.280611 0.376E-02 0.003580 0.323E-04 70648.3006
90 -229.389110 0.334E-03 0.280753 0.372E-02 0.003580 0.319E-04 70734.5259
91 -229.389063 0.333E-03 0.280214 0.372E-02 0.003576 0.318E-04 71099.0456
92 -229.389108 0.333E-03 0.280758 0.372E-02 0.003580 0.317E-04 71302.5470
93 -229.389134 0.330E-03 0.281009 0.369E-02 0.003582 0.314E-04 71530.3068
94 -229.389088 0.330E-03 0.280446 0.369E-02 0.003579 0.313E-04 71600.2990
95 -229.389104 0.327E-03 0.280622 0.366E-02 0.003580 0.310E-04 71687.3477
96 -229.389106 0.323E-03 0.280642 0.362E-02 0.003580 0.307E-04 71947.9514
97 -229.389101 0.319E-03 0.280596 0.357E-02 0.003580 0.303E-04 72248.7216
98 -229.389101 0.316E-03 0.280676 0.353E-02 0.003579 0.300E-04 72385.6808
99 -229.389114 0.313E-03 0.280798 0.350E-02 0.003580 0.297E-04 72389.8630
100 -229.389062 0.314E-03 0.280156 0.352E-02 0.003576 0.297E-04 72561.9769
101 -229.389090 0.312E-03 0.280498 0.351E-02 0.003578 0.295E-04 72684.2663
102 -229.389076 0.309E-03 0.280301 0.348E-02 0.003578 0.292E-04 72733.0538
103 -229.389088 0.307E-03 0.280370 0.345E-02 0.003580 0.290E-04 73088.8422
104 -229.389110 0.305E-03 0.280675 0.343E-02 0.003581 0.288E-04 73446.5259
105 -229.389119 0.302E-03 0.280810 0.340E-02 0.003582 0.285E-04 73720.1872
106 -229.389123 0.299E-03 0.280961 0.337E-02 0.003581 0.282E-04 73747.2911
107 -229.389099 0.297E-03 0.280729 0.334E-02 0.003579 0.281E-04 73881.4936
109 -229.389111 0.293E-03 0.280902 0.330E-02 0.003579 0.277E-04 74016.0330
110 -229.389097 0.291E-03 0.280733 0.327E-02 0.003578 0.274E-04 74237.2262
111 -229.389133 0.290E-03 0.281208 0.328E-02 0.003581 0.273E-04 74570.5538
112 -229.389152 0.288E-03 0.281413 0.325E-02 0.003583 0.271E-04 74594.7101
113 -229.389134 0.286E-03 0.281208 0.323E-02 0.003581 0.269E-04 74877.5935
114 -229.389129 0.284E-03 0.281154 0.320E-02 0.003580 0.267E-04 75181.1766
115 -229.389104 0.282E-03 0.280929 0.318E-02 0.003578 0.266E-04 75372.6131
116 -229.389119 0.280E-03 0.281052 0.316E-02 0.003579 0.265E-04 75386.5726
117 -229.389083 0.280E-03 0.280677 0.315E-02 0.003576 0.265E-04 75444.1154
118 -229.389078 0.279E-03 0.280692 0.314E-02 0.003574 0.263E-04 75616.6324
119 -229.389052 0.277E-03 0.280425 0.312E-02 0.003571 0.262E-04 75702.1755
120 -229.389078 0.276E-03 0.280716 0.311E-02 0.003574 0.261E-04 76050.6836
121 -229.389096 0.275E-03 0.280951 0.309E-02 0.003575 0.259E-04 76068.9266
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123 -229.389183 0.277E-03 0.281938 0.312E-02 0.003583 0.261E-04 76656.3198
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331 -229.389121 0.180E-03 0.281471 0.203E-02 0.003575 0.167E-04 **********
332 -229.389119 0.179E-03 0.281453 0.203E-02 0.003575 0.166E-04 **********
333 -229.389115 0.179E-03 0.281438 0.202E-02 0.003574 0.166E-04 **********
334 -229.389116 0.178E-03 0.281452 0.202E-02 0.003574 0.165E-04 **********
335 -229.389119 0.178E-03 0.281478 0.201E-02 0.003575 0.165E-04 **********
336 -229.389120 0.177E-03 0.281499 0.201E-02 0.003575 0.164E-04 **********
337 -229.389116 0.177E-03 0.281480 0.200E-02 0.003574 0.164E-04 **********
338 -229.389123 0.176E-03 0.281589 0.200E-02 0.003575 0.164E-04 **********
339 -229.389123 0.176E-03 0.281577 0.199E-02 0.003575 0.163E-04 **********
340 -229.389119 0.175E-03 0.281554 0.199E-02 0.003574 0.163E-04 **********
341 -229.389111 0.175E-03 0.281476 0.198E-02 0.003573 0.163E-04 **********
342 -229.389104 0.175E-03 0.281390 0.198E-02 0.003573 0.162E-04 **********
343 -229.389114 0.174E-03 0.281489 0.197E-02 0.003574 0.162E-04 **********
344 -229.389116 0.174E-03 0.281530 0.197E-02 0.003574 0.161E-04 **********
345 -229.389115 0.173E-03 0.281505 0.196E-02 0.003574 0.161E-04 **********
346 -229.389111 0.173E-03 0.281435 0.196E-02 0.003574 0.161E-04 **********
347 -229.389115 0.172E-03 0.281475 0.195E-02 0.003574 0.160E-04 **********
348 -229.389101 0.172E-03 0.281319 0.195E-02 0.003573 0.160E-04 **********
349 -229.389098 0.172E-03 0.281282 0.195E-02 0.003573 0.160E-04 **********
350 -229.389116 0.172E-03 0.281476 0.195E-02 0.003574 0.160E-04 **********
351 -229.389119 0.172E-03 0.281505 0.195E-02 0.003574 0.160E-04 **********
352 -229.389108 0.172E-03 0.281400 0.195E-02 0.003573 0.160E-04 **********
353 -229.389110 0.171E-03 0.281418 0.194E-02 0.003574 0.159E-04 **********
356 -229.389111 0.171E-03 0.281398 0.193E-02 0.003574 0.159E-04 **********
357 -229.389101 0.171E-03 0.281284 0.193E-02 0.003573 0.159E-04 **********
358 -229.389123 0.172E-03 0.281542 0.194E-02 0.003575 0.159E-04 **********
359 -229.389137 0.172E-03 0.281707 0.195E-02 0.003576 0.159E-04 **********
360 -229.389144 0.171E-03 0.281787 0.194E-02 0.003577 0.159E-04 **********
361 -229.389150 0.171E-03 0.281848 0.194E-02 0.003577 0.159E-04 **********
362 -229.389140 0.171E-03 0.281760 0.193E-02 0.003576 0.159E-04 **********
363 -229.389137 0.170E-03 0.281712 0.193E-02 0.003576 0.158E-04 **********
364 -229.389137 0.170E-03 0.281702 0.192E-02 0.003576 0.158E-04 **********
365 -229.389150 0.170E-03 0.281843 0.192E-02 0.003577 0.158E-04 **********
366 -229.389145 0.170E-03 0.281786 0.192E-02 0.003577 0.157E-04 **********
367 -229.389141 0.169E-03 0.281758 0.191E-02 0.003576 0.157E-04 **********
368 -229.389146 0.169E-03 0.281818 0.191E-02 0.003577 0.157E-04 **********
369 -229.389143 0.168E-03 0.281786 0.191E-02 0.003576 0.156E-04 **********
370 -229.389147 0.168E-03 0.281810 0.190E-02 0.003577 0.156E-04 **********
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