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Ec/output/furan_opt.fci.out

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Outputs
2021-07-30 11:29:51 +02:00
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform furan_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 19/06/2021 02:57:51
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : furan_opt
Task server running : tcp://10.131.16.190:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.040051 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018581 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125739 s ] [ CPU TIME: 0.318548 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018902 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.388499 s ] [ CPU TIME: 33.684544 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018902 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.454302 s ] [ CPU TIME: 42.044605 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018902 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.529345 s ] [ CPU TIME: 44.590365 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019100 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.651274 s ] [ CPU TIME: 60.049435 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019100 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.652062 s ] [ CPU TIME: 60.149983 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019157 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.737436 s ] [ CPU TIME: 70.973763 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019157 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.738341 s ] [ CPU TIME: 71.087898 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.855254 s ] [ CPU TIME: 85.882175 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.350782 s ] [ CPU TIME: 129.664397 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.358338 s ] [ CPU TIME: 129.665280 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.601253 s ] [ CPU TIME: 142.514662 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021954 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.856740 s ] [ CPU TIME: 170.848243 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.859668 s ] [ CPU TIME: 171.224768 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022217 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.083727 s ] [ CPU TIME: 199.680232 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.312541 s ] [ CPU TIME: 228.737574 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022255 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.497785 s ] [ CPU TIME: 252.266455 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 : 414.932112000000 s
wall time : 3.83403515815735 s ( x 108.223345609438 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.103657 GB ] [ VIRT MEM : 8.936878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.366027 s ] [ CPU TIME: 459.854132 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.628120 GB ] [ VIRT MEM : 11.256390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.750692 s ] [ CPU TIME: 488.333069 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.628120 GB ] [ VIRT MEM : 11.256390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.751544 s ] [ CPU TIME: 488.443849 s ] <<<<< ..
6.315790 % in 2.51157212257385 s 159.965335845947 MB
Molecular integrals provided:
Size of MO map 159.965335845947 MB
Number of MO integrals: 8386560
cpu time : 291.614074000000 s
wall time : 3.25202488899231 s ( x 89.6715381813579 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.592934 GB ] [ VIRT MEM : 9.449490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.643597 s ] [ CPU TIME: 754.712013 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.592934 GB ] [ VIRT MEM : 9.449490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.721307 s ] [ CPU TIME: 764.582844 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.592934 GB ] [ VIRT MEM : 9.449490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.919265 s ] [ CPU TIME: 776.230632 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.592934 GB ] [ VIRT MEM : 9.449490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.922302 s ] [ CPU TIME: 776.230902 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.597755 GB ] [ VIRT MEM : 9.454384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.928319 s ] [ CPU TIME: 776.234710 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.598740 GB ] [ VIRT MEM : 9.454384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.062710 s ] [ CPU TIME: 776.236023 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.598740 GB ] [ VIRT MEM : 9.454384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.063451 s ] [ CPU TIME: 776.236266 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.225044 GB ] [ VIRT MEM : 11.340256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.468841 s ] [ CPU TIME: 811.977584 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.225044 GB ] [ VIRT MEM : 11.340256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.469458 s ] [ CPU TIME: 811.977871 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.225044 GB ] [ VIRT MEM : 11.340256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.654593 s ] [ CPU TIME: 811.978497 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.236027 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.793896 s ] [ CPU TIME: 829.558000 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.236027 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.794827 s ] [ CPU TIME: 829.680346 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.237144 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.873243 s ] [ CPU TIME: 839.714185 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.237144 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.874368 s ] [ CPU TIME: 839.857394 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.237144 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.874640 s ] [ CPU TIME: 839.892176 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297632074
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.237144 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.875472 s ] [ CPU TIME: 839.999127 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.246204 GB ] [ VIRT MEM : 11.404331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.281298 s ] [ CPU TIME: 888.001100 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.404465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.640449 s ] [ CPU TIME: 963.244781 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.644312 s ] [ CPU TIME: 963.710990 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.645315 s ] [ CPU TIME: 963.839177 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.646227 s ] [ CPU TIME: 963.955542 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.646976 s ] [ CPU TIME: 964.050941 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.647692 s ] [ CPU TIME: 964.142062 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.648525 s ] [ CPU TIME: 964.245566 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.649333 s ] [ CPU TIME: 964.351614 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.650164 s ] [ CPU TIME: 964.457403 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.651060 s ] [ CPU TIME: 964.570601 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 1.285900 GB ] [ VIRT MEM : 11.488503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.671699 s ] [ CPU TIME: 966.936017 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.285900 GB ] [ VIRT MEM : 11.488503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.672614 s ] [ CPU TIME: 967.050978 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.285900 GB ] [ VIRT MEM : 11.488503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.704565 s ] [ CPU TIME: 971.109554 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.285900 GB ] [ VIRT MEM : 11.488503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.711307 s ] [ CPU TIME: 971.967260 s ] <<<<< ..
* Energy of state 1 -228.6407243389082
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.286057 GB ] [ VIRT MEM : 11.488697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.507765 s ] [ CPU TIME: 1097.321739 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.286057 GB ] [ VIRT MEM : 11.488697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.508416 s ] [ CPU TIME: 1097.322019 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.286057 GB ] [ VIRT MEM : 11.488697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.510945 s ] [ CPU TIME: 1097.603151 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.286057 GB ] [ VIRT MEM : 11.488697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.511896 s ] [ CPU TIME: 1097.725706 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.286297 GB ] [ VIRT MEM : 11.493591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.512634 s ] [ CPU TIME: 1097.820887 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.286530 GB ] [ VIRT MEM : 11.498581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.513810 s ] [ CPU TIME: 1097.970666 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6407243389082
* 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 : 1.292622 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.145040 s ] [ CPU TIME: 1125.022186 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.292728 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.228912 s ] [ CPU TIME: 1125.104484 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.292728 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.229762 s ] [ CPU TIME: 1125.104745 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.292728 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.230466 s ] [ CPU TIME: 1125.104987 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.292728 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.231108 s ] [ CPU TIME: 1125.105212 s ] <<<<< ..
Overlap of perturbed states:
0.391869122577517
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4074264965662731E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64072434
# PT2 -0.88780755 0.00000000
# rPT2 -0.63785275 0.00000000
#
# E+PT2 -229.52853189 0.00000000
# E+rPT2 -229.27857709 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.640724338908
Variance = 2.49581778364791 +/- 0.000000000000000E+000
PT norm = 0.625994506826951 +/- 0.000000000000000E+000
PT2 = -0.887807548256746 +/- 0.000000000000000E+000
rPT2 = -0.637852750560821 +/- 0.000000000000000E+000
E+PT2 = -229.528531887165 +/- 0.000000000000000E+000
E+rPT2 = -229.278577089469 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.292973 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.503820 s ] [ CPU TIME: 1125.379259 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 = -858.087836612975
Vee = 239.678147025250
Vecp = 0.000000000000000E+000
T = 228.660735485609
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.301533 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.386587 s ] [ CPU TIME: 1181.853385 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.301537 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.390522 s ] [ CPU TIME: 1182.351334 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.301537 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.394431 s ] [ CPU TIME: 1182.842294 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.301537 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.433000 s ] [ CPU TIME: 1187.720614 s ] <<<<< ..
* Saved determinants 5
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.301922 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.495651 s ] [ CPU TIME: 1195.685829 s ] <<<<< ..
* Energy of state 1 -228.7141410229638
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.302109 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.562997 s ] [ CPU TIME: 1204.250227 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 : 1.302109 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.563870 s ] [ CPU TIME: 1204.364796 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7141410229638
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.277315226960828
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1096791370234537
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.71414102
# PT2 -0.73439268 0.00000000
# rPT2 -0.57495023 0.00000000
#
# E+PT2 -229.44853371 0.00000000
# E+rPT2 -229.28909125 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.714141022964
Variance = 2.28264207653387 +/- 0.000000000000000E+000
PT norm = 0.526607279631442 +/- 0.000000000000000E+000
PT2 = -0.734392683262975 +/- 0.000000000000000E+000
rPT2 = -0.574950229795935 +/- 0.000000000000000E+000
E+PT2 = -229.448533706227 +/- 0.000000000000000E+000
E+rPT2 = -229.289091252760 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.286708134304
Vee = 239.638265063282
Vecp = 0.000000000000000E+000
T = 228.826072284851
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6379 -229.38519425
=========== ===================
* Saved determinants 10
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.316639 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.845895 s ] [ CPU TIME: 1426.568635 s ] <<<<< ..
* Energy of state 1 -228.7692396091000
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.316654 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.087762 s ] [ CPU TIME: 1602.078831 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 : 1.316654 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.088940 s ] [ CPU TIME: 1602.175843 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7692396091000
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.229389884167558
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1933976079282668
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.76923961
# PT2 -0.64567953 0.00000000
# rPT2 -0.52520322 0.00000000
#
# E+PT2 -229.41491914 0.00000000
# E+rPT2 -229.29444283 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.769239609100
Variance = 2.13079350519903 +/- 0.000000000000000E+000
PT norm = 0.478946640209071 +/- 0.000000000000000E+000
PT2 = -0.645679529722500 +/- 0.000000000000000E+000
rPT2 = -0.525203223190421 +/- 0.000000000000000E+000
E+PT2 = -229.414919138822 +/- 0.000000000000000E+000
E+rPT2 = -229.294442832290 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.306067628258
Vee = 239.541400074778
Vecp = 0.000000000000000E+000
T = 228.887198181172
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5750 -229.35094205
-0.6379 -229.36962453
=========== ===================
* Saved determinants 20
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.322880 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.372894 s ] [ CPU TIME: 1896.558339 s ] <<<<< ..
* Energy of state 1 -228.8233006066218
* S^2 of state 1 0.2548039024646876E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.322933 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.191287 s ] [ CPU TIME: 2072.035686 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 14
* Number of unique alpha determinants 14
.. >>>>> [ RES MEM : 1.322945 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.192217 s ] [ CPU TIME: 2072.129314 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8233006066218
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.187777990008265
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2763680941194950
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.82330061
# PT2 -0.55976882 0.00000000
# rPT2 -0.47127395 0.00000000
#
# E+PT2 -229.38306943 0.00000000
# E+rPT2 -229.29457455 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.548039024646876E-002
E = -228.823300606622
Variance = 1.95729611217320 +/- 0.000000000000000E+000
PT norm = 0.433333578214595 +/- 0.000000000000000E+000
PT2 = -0.559768821149891 +/- 0.000000000000000E+000
rPT2 = -0.471273946696046 +/- 0.000000000000000E+000
E+PT2 = -229.383069427772 +/- 0.000000000000000E+000
E+rPT2 = -229.294574553318 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.324114936845
Vee = 239.450236019631
Vecp = 0.000000000000000E+000
T = 228.942348547385
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5252 -229.29572563
-0.5750 -229.32003700
-0.6379 -229.34351452
=========== ===================
* Saved determinants 40
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.323635 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.320769 s ] [ CPU TIME: 2381.178177 s ] <<<<< ..
* Energy of state 1 -228.8692256158442
* S^2 of state 1 0.3713931091993093E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.323692 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.492268 s ] [ CPU TIME: 2535.548367 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 22
* Number of unique alpha determinants 23
.. >>>>> [ RES MEM : 1.323692 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.492719 s ] [ CPU TIME: 2535.606326 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8692256158442
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.162668877508189
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3459581426844748
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.86922562
# PT2 -0.49656869 0.00000000
# rPT2 -0.42709382 0.00000000
#
# E+PT2 -229.36579431 0.00000000
# E+rPT2 -229.29631944 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 3.713931091993093E-002
E = -228.869225615844
Variance = 1.79425206713115 +/- 0.000000000000000E+000
PT norm = 0.403322299790365 +/- 0.000000000000000E+000
PT2 = -0.496568692946416 +/- 0.000000000000000E+000
rPT2 = -0.427093820564504 +/- 0.000000000000000E+000
E+PT2 = -229.365794308791 +/- 0.000000000000000E+000
E+rPT2 = -229.296319436409 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.298414483504
Vee = 239.358302084680
Vecp = 0.000000000000000E+000
T = 228.962657019773
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4713 -229.31318740
-0.5252 -229.30390144
-0.5750 -229.31549640
-0.6379 -229.33260686
=========== ===================
* Saved determinants 80
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.324963 GB ] [ VIRT MEM : 11.516315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.618863 s ] [ CPU TIME: 2819.756256 s ] <<<<< ..
* Energy of state 1 -228.9155454925314
* S^2 of state 1 0.2227222829615489E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.325108 GB ] [ VIRT MEM : 11.516499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.492757 s ] [ CPU TIME: 2995.232320 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 51
* Number of unique alpha determinants 51
.. >>>>> [ RES MEM : 1.325134 GB ] [ VIRT MEM : 11.516499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.494007 s ] [ CPU TIME: 2995.345547 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9155454925314
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.140035100328611
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4131394321930589
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.91554549
# PT2 -0.44085639 0.00000000
# rPT2 -0.38670423 0.00000000
#
# E+PT2 -229.35640188 0.00000000
# E+rPT2 -229.30224972 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.227222829615489E-002
E = -228.915545492531
Variance = 1.61558064447336 +/- 0.000000000000000E+000
PT norm = 0.374212640524891 +/- 0.000000000000000E+000
PT2 = -0.440856391862829 +/- 0.000000000000000E+000
rPT2 = -0.386704226681928 +/- 0.000000000000000E+000
E+PT2 = -229.356401884394 +/- 0.000000000000000E+000
E+rPT2 = -229.302249719213 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.271585582321
Vee = 239.277122348426
Vecp = 0.000000000000000E+000
T = 228.970687978156
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4271 -229.35902834
-0.4713 -229.33624781
-0.5252 -229.32075757
-0.5750 -229.32328380
-0.6379 -229.33328353
=========== ===================
* Saved determinants 160
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.335072 GB ] [ VIRT MEM : 11.521198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.701302 s ] [ CPU TIME: 3310.862192 s ] <<<<< ..
* Energy of state 1 -228.9621348746800
* S^2 of state 1 0.2815209171706055E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.335072 GB ] [ VIRT MEM : 11.521198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.427885 s ] [ CPU TIME: 3486.366764 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 72
* Number of unique alpha determinants 72
.. >>>>> [ RES MEM : 1.335072 GB ] [ VIRT MEM : 11.521198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.429187 s ] [ CPU TIME: 3486.485274 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9621348746800
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.114119969516765
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4799584379641594
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.96213487
# PT2 -0.38487090 0.00000000
# rPT2 -0.34544834 0.00000000
#
# E+PT2 -229.34700577 0.00000000
# E+rPT2 -229.30758322 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.815209171706055E-002
E = -228.962134874680
Variance = 1.48084547207908 +/- 0.000000000000000E+000
PT norm = 0.337816473128184 +/- 0.000000000000000E+000
PT2 = -0.384870896686999 +/- 0.000000000000000E+000
rPT2 = -0.345448342384466 +/- 0.000000000000000E+000
E+PT2 = -229.347005771367 +/- 0.000000000000000E+000
E+rPT2 = -229.307583217064 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.271188736600
Vee = 239.211689633114
Vecp = 0.000000000000000E+000
T = 228.989134465599
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3867 -229.35224225
-0.4271 -229.35534854
-0.4713 -229.34384613
-0.5252 -229.33117151
-0.5750 -229.33015703
-0.6379 -229.33582444
=========== ===================
* Saved determinants 320
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.348049 GB ] [ VIRT MEM : 11.530754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.452104 s ] [ CPU TIME: 3853.863419 s ] <<<<< ..
* Energy of state 1 -229.0124902582454
* S^2 of state 1 0.2533853599621461E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.348183 GB ] [ VIRT MEM : 11.530754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.420718 s ] [ CPU TIME: 4029.303582 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 133
* Number of unique alpha determinants 133
.. >>>>> [ RES MEM : 1.348183 GB ] [ VIRT MEM : 11.530754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.422195 s ] [ CPU TIME: 4029.443262 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0124902582454
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
9.317176412008693E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5485682716963608
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.01249026
# PT2 -0.33211251 0.00000000
# rPT2 -0.30380634 0.00000000
#
# E+PT2 -229.34460277 0.00000000
# E+rPT2 -229.31629660 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.533853599621461E-002
E = -229.012490258245
Variance = 1.33570229885584 +/- 0.000000000000000E+000
PT norm = 0.305240502096440 +/- 0.000000000000000E+000
PT2 = -0.332112514234452 +/- 0.000000000000000E+000
rPT2 = -0.303806341450628 +/- 0.000000000000000E+000
E+PT2 = -229.344602772480 +/- 0.000000000000000E+000
E+rPT2 = -229.316296599696 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.259487707651
Vee = 239.128656720844
Vecp = 0.000000000000000E+000
T = 229.010110965355
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3454 -229.37986657
-0.3867 -229.36724500
-0.4271 -229.36370792
-0.4713 -229.35408903
-0.5252 -229.34261593
-0.5750 -229.33926404
-0.6379 -229.34155457
=========== ===================
* Saved determinants 640
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.362362 GB ] [ VIRT MEM : 11.545044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.635623 s ] [ CPU TIME: 4447.362496 s ] <<<<< ..
* Energy of state 1 -229.0617829840713
* S^2 of state 1 0.1948793085542728E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.362362 GB ] [ VIRT MEM : 11.545044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.060695 s ] [ CPU TIME: 4514.231482 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 231
* Number of unique alpha determinants 231
.. >>>>> [ RES MEM : 1.362362 GB ] [ VIRT MEM : 11.545044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.061531 s ] [ CPU TIME: 4514.338688 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0617829840713
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
7.510134374080261E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6127195279265215
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.06178298
# PT2 -0.28436624 0.00000000
# rPT2 -0.26450180 0.00000000
#
# E+PT2 -229.34614922 0.00000000
# E+rPT2 -229.32628478 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.948793085542728E-002
E = -229.061782984071
Variance = 1.20517021119914 +/- 0.000000000000000E+000
PT norm = 0.274046243799842 +/- 0.000000000000000E+000
PT2 = -0.284366239890986 +/- 0.000000000000000E+000
rPT2 = -0.264501799338783 +/- 0.000000000000000E+000
E+PT2 = -229.346149223962 +/- 0.000000000000000E+000
E+rPT2 = -229.326284783410 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.257036285758
Vee = 239.053879384764
Vecp = 0.000000000000000E+000
T = 229.033144153716
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3038 -229.39350074
-0.3454 -229.38702604
-0.3867 -229.37737700
-0.4271 -229.37233761
-0.4713 -229.36380897
-0.5252 -229.35340362
-0.5750 -229.34879369
=========== ===================
* Number of unique alpha determinants 404
* Number of unique beta determinants 404
* Saved determinants 1280
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.418125 s ] [ CPU TIME: 4981.291799 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.427606 s ] [ CPU TIME: 4982.480815 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.451734 s ] [ CPU TIME: 4985.547752 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.464654 s ] [ CPU TIME: 4987.188986 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.464902 s ] [ CPU TIME: 4987.221468 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) 0.4057038575410843E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.0617829841 0.019488 0.142E-01
1 -229.1083614471 0.017200 0.164E-03
2 -229.1087849979 0.016931 0.372E-05
3 -229.1087948675 0.016851 0.889E-07
4 -229.1087951150 0.016848 0.192E-08
5 -229.1087951209 0.016849 0.474E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.377544 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.476677 s ] [ CPU TIME: 4988.726345 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.377544 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.476944 s ] [ CPU TIME: 4988.761468 s ] <<<<< ..
* Energy of state 1 -229.1087951209249
* S^2 of state 1 0.1684858463162621E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.377644 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.887150 s ] [ CPU TIME: 5164.275718 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 52
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.377644 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.894706 s ] [ CPU TIME: 5164.382430 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.1087951209249
.. >>>>> [ RES MEM : 1.377720 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.897549 s ] [ CPU TIME: 5164.745450 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 52
.. >>>>> [ RES MEM : 1.377720 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.904432 s ] [ CPU TIME: 5165.626081 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) 0.3234629184007645E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.349231 0.392E-03 1.077071 0.303E-02 0.060061 0.536E-04 1.1626
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.008353535320108E-002
-------
.. >>>>> [ RES MEM : 1.395214 GB ] [ VIRT MEM : 11.577202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.389685 s ] [ CPU TIME: 5350.970332 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 52
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.395214 GB ] [ VIRT MEM : 11.577202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.397109 s ] [ CPU TIME: 5351.536343 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6721757751926736
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.10879512
# PT2 -0.24065876 0.00015052
# rPT2 -0.22701868 0.00014199
#
# E+PT2 -229.34945388 0.00015052
# E+rPT2 -229.33581380 0.00014199
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.684858463162621E-002
E = -229.108795120925
Variance = 1.07876117753283 +/- 1.228384128119688E-003
PT norm = 0.245119430794870 +/- 4.809519974876791E-005
PT2 = -0.240658761118806 +/- 1.505223402839450E-004
rPT2 = -0.227018676446684 +/- 1.419910179378398E-004
E+PT2 = -229.349453882044 +/- 1.505223402839450E-004
E+rPT2 = -229.335813797372 +/- 1.419910179378398E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.256552283859
Vee = 238.982231131964
Vecp = 0.000000000000000E+000
T = 229.057296267763
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2645 -229.39352682
-0.3038 -229.39351463
-0.3454 -229.38985404
-0.3867 -229.38300053
-0.4271 -229.37832486
-0.4713 -229.37110762
-0.5252 -229.36203076
=========== ===================
* Number of unique alpha determinants 663
* Number of unique beta determinants 663
* Saved determinants 2560
.. >>>>> [ RES MEM : 1.396351 GB ] [ VIRT MEM : 11.577202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.312378 s ] [ CPU TIME: 5610.316608 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) 0.7209420204162598E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.1087951209 0.016849 0.132E-01
1 -229.1542775779 0.014289 0.182E-03
2 -229.1548011412 0.014517 0.555E-05
3 -229.1548171990 0.014549 0.206E-06
4 -229.1548178406 0.014550 0.749E-08
5 -229.1548178655 0.014550 0.251E-09
6 -229.1548178664 0.014550 0.816E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.388557 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.333589 s ] [ CPU TIME: 5613.030567 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.388557 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.333867 s ] [ CPU TIME: 5613.069708 s ] <<<<< ..
* Energy of state 1 -229.1548178663550
* S^2 of state 1 0.1454969908691551E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.388847 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.560052 s ] [ CPU TIME: 5786.679167 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.388870 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.568680 s ] [ CPU TIME: 5786.867276 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.1548178663550
.. >>>>> [ RES MEM : 1.389076 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.572254 s ] [ CPU TIME: 5787.326417 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
.. >>>>> [ RES MEM : 1.389076 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.577712 s ] [ CPU TIME: 5788.022424 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) 0.5690028220415115E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.354194 0.417E-03 0.955923 0.302E-02 0.046711 0.783E-04 1.9264
34 -229.354222 0.775E-04 0.953059 0.524E-03 0.046782 0.132E-04 2.9858
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.679009967786212E-002
-------
.. >>>>> [ RES MEM : 1.441547 GB ] [ VIRT MEM : 11.617512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.903017 s ] [ CPU TIME: 6208.196857 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.441547 GB ] [ VIRT MEM : 11.617512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.909320 s ] [ CPU TIME: 6208.683924 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7285953245682287
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.15481787
# PT2 -0.19945305 0.00006752
# rPT2 -0.19053777 0.00006451
#
# E+PT2 -229.35427092 0.00006752
# E+rPT2 -229.34535564 0.00006451
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.454969908691551E-002
E = -229.154817866355
Variance = 0.953370592804803 +/- 5.089721644487988E-004
PT norm = 0.216310193189924 +/- 2.567852894545141E-005
PT2 = -0.199453050163206 +/- 6.752350448472080E-005
rPT2 = -0.190537768961118 +/- 6.450529528842545E-005
E+PT2 = -229.354270916518 +/- 6.752350448472080E-005
E+rPT2 = -229.345355635316 +/- 6.450529528842545E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.244688960865
Vee = 238.903613450176
Vecp = 0.000000000000000E+000
T = 229.078027881127
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2270 -229.39519213
-0.2645 -229.39443484
-0.3038 -229.39410514
-0.3454 -229.39166907
-0.3867 -229.38668132
-0.4271 -229.38269383
-0.4713 -229.37669331
=========== ===================
* Number of unique alpha determinants 1172
* Number of unique beta determinants 1172
* Saved determinants 5120
.. >>>>> [ RES MEM : 1.442524 GB ] [ VIRT MEM : 11.617512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.639765 s ] [ CPU TIME: 6488.797485 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) 0.1346694305539131E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.1548178664 0.014550 0.112E-01
1 -229.1955888181 0.011288 0.177E-03
2 -229.1961553621 0.010956 0.607E-05
3 -229.1961747631 0.010868 0.254E-06
4 -229.1961755902 0.010846 0.119E-07
5 -229.1961756290 0.010843 0.667E-09
6 -229.1961756310 0.010843 0.308E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.446213 GB ] [ VIRT MEM : 11.623650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.676339 s ] [ CPU TIME: 6493.480519 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.444359 GB ] [ VIRT MEM : 11.619965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.676913 s ] [ CPU TIME: 6493.554354 s ] <<<<< ..
* Energy of state 1 -229.1961756310168
* S^2 of state 1 0.1084285771133488E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.444359 GB ] [ VIRT MEM : 11.619965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.649263 s ] [ CPU TIME: 6669.315767 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 74
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.444359 GB ] [ VIRT MEM : 11.619965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.656052 s ] [ CPU TIME: 6669.580796 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.1961756310168
.. >>>>> [ RES MEM : 1.442146 GB ] [ VIRT MEM : 11.618935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.661969 s ] [ CPU TIME: 6670.339762 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 74
.. >>>>> [ RES MEM : 1.442146 GB ] [ VIRT MEM : 11.618935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.666765 s ] [ CPU TIME: 6670.951848 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) 0.1060078456997871
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.360065 0.529E-03 0.835780 0.547E-02 0.036019 0.597E-04 3.3702
41 -229.360377 0.115E-03 0.838052 0.956E-03 0.036062 0.155E-04 4.3899
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.605893884587555E-002
-------
.. >>>>> [ RES MEM : 1.555012 GB ] [ VIRT MEM : 11.736439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.447076 s ] [ CPU TIME: 7273.650030 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 74
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.555012 GB ] [ VIRT MEM : 11.736439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.451436 s ] [ CPU TIME: 7273.930860 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7772277180198160
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.19617563
# PT2 -0.16417798 0.00009065
# rPT2 -0.15846394 0.00008749
#
# E+PT2 -229.36035361 0.00009065
# E+rPT2 -229.35463957 0.00008749
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.084285771133488E-002
E = -229.196175631017
Variance = 0.837841093370652 +/- 7.436936031383626E-004
PT norm = 0.189891913587376 +/- 3.383702823499656E-005
PT2 = -0.164177979078406 +/- 9.064582788592931E-005
rPT2 = -0.158463937641707 +/- 8.749099543207918E-005
E+PT2 = -229.360353610095 +/- 9.064582788592931E-005
E+rPT2 = -229.354639568658 +/- 8.749099543207918E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.230743848481
Vee = 238.831630548847
Vecp = 0.000000000000000E+000
T = 229.094707905409
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1905 -229.40050776
-0.2270 -229.39793945
-0.2645 -229.39652879
-0.3038 -229.39572332
-0.3454 -229.39369928
-0.3867 -229.38977852
-0.4271 -229.38634834
=========== ===================
* Number of unique alpha determinants 2209
* Number of unique beta determinants 2209
* Saved determinants 10240
.. >>>>> [ RES MEM : 1.563820 GB ] [ VIRT MEM : 11.740273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.126408 s ] [ CPU TIME: 7540.471453 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) 0.2608171850442886E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.1961756310 0.010843 0.914E-02
1 -229.2300768933 0.008050 0.153E-03
2 -229.2305240504 0.008066 0.571E-05
3 -229.2305411506 0.008105 0.272E-06
4 -229.2305419582 0.008106 0.141E-07
5 -229.2305420008 0.008108 0.745E-09
6 -229.2305420031 0.008109 0.365E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.571621 GB ] [ VIRT MEM : 11.751091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.189940 s ] [ CPU TIME: 7548.600323 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.567268 GB ] [ VIRT MEM : 11.742287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.190908 s ] [ CPU TIME: 7548.727452 s ] <<<<< ..
* Energy of state 1 -229.2305420031045
* S^2 of state 1 0.8108926394291850E-02
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.561695 GB ] [ VIRT MEM : 11.738850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.360492 s ] [ CPU TIME: 7725.560952 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 80
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.561695 GB ] [ VIRT MEM : 11.738850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.368759 s ] [ CPU TIME: 7726.042763 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -229.2305420031045
.. >>>>> [ RES MEM : 1.563736 GB ] [ VIRT MEM : 11.741837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.373428 s ] [ CPU TIME: 7726.641111 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 80
.. >>>>> [ RES MEM : 1.563736 GB ] [ VIRT MEM : 11.741837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.377687 s ] [ CPU TIME: 7727.185372 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10504
* Number of fragmented tasks 264
* Number of threads for PT2 128
* Memory (Gb) 0.2042888730764389
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.367069 0.494E-03 0.748586 0.723E-02 0.027717 0.712E-05 3.1460
23 -229.366495 0.225E-03 0.741405 0.170E-02 0.027695 0.346E-04 4.2227
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.769623060775880E-002
-------
.. >>>>> [ RES MEM : 1.814842 GB ] [ VIRT MEM : 11.992325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.187100 s ] [ CPU TIME: 8322.137736 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 80
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.814842 GB ] [ VIRT MEM : 11.992325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.191731 s ] [ CPU TIME: 8322.294176 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8160620644036900
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.23054200
# PT2 -0.13602561 0.00020081
# rPT2 -0.13235975 0.00019539
#
# E+PT2 -229.36656762 0.00020081
# E+rPT2 -229.36290175 0.00019539
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 8.108926394291850E-003
E = -229.230542003104
Variance = 0.742365587625917 +/- 1.532747427296967E-003
PT norm = 0.166421845344170 +/- 9.242002257247395E-005
PT2 = -0.136025613543549 +/- 2.008065730990424E-004
rPT2 = -0.132359747454854 +/- 1.953948716735970E-004
E+PT2 = -229.366567616648 +/- 2.008065730990424E-004
E+rPT2 = -229.362901750559 +/- 1.953948716735970E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.216428144862
Vee = 238.770252713611
Vecp = 0.000000000000000E+000
T = 229.107403664940
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1585 -229.40479465
-0.1905 -229.40261762
-0.2270 -229.40026097
-0.2645 -229.39865334
-0.3038 -229.39758691
-0.3454 -229.39574828
-0.3867 -229.39247774
=========== ===================
* Number of unique alpha determinants 4085
* Number of unique beta determinants 4084
* Saved determinants 20480
.. >>>>> [ RES MEM : 1.819355 GB ] [ VIRT MEM : 11.989338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.602687 s ] [ CPU TIME: 8607.075163 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) 0.5027198046445847E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2305420031 0.008109 0.689E-02
1 -229.2582557414 0.006146 0.164E-03
2 -229.2586938097 0.006129 0.862E-05
3 -229.2587180883 0.006127 0.529E-06
4 -229.2587196976 0.006112 0.372E-07
5 -229.2587198071 0.006110 0.259E-08
6 -229.2587198149 0.006110 0.153E-09
7 -229.2587198153 0.006110 0.929E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.838074 GB ] [ VIRT MEM : 12.018658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.740112 s ] [ CPU TIME: 8624.661453 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.829823 GB ] [ VIRT MEM : 12.003506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.741727 s ] [ CPU TIME: 8624.873017 s ] <<<<< ..
* Energy of state 1 -229.2587198153452
* S^2 of state 1 0.6109958486823493E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.820976 GB ] [ VIRT MEM : 11.993248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.041929 s ] [ CPU TIME: 8794.019106 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 87
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.821205 GB ] [ VIRT MEM : 11.993248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.056534 s ] [ CPU TIME: 8795.253747 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.2587198153452
.. >>>>> [ RES MEM : 1.824875 GB ] [ VIRT MEM : 11.998959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.067022 s ] [ CPU TIME: 8796.600365 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 87
.. >>>>> [ RES MEM : 1.824875 GB ] [ VIRT MEM : 11.998959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.070641 s ] [ CPU TIME: 8797.062612 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21040
* Number of fragmented tasks 280
* Number of threads for PT2 128
* Memory (Gb) 0.4007844612002373
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.372890 0.113E-02 0.662251 0.866E-02 0.021671 0.229E-03 4.0238
18 -229.372274 0.284E-03 0.656624 0.223E-02 0.021612 0.466E-04 5.2794
27 -229.372139 0.234E-03 0.656151 0.145E-02 0.021583 0.421E-04 6.6820
34 -229.372468 0.236E-03 0.659136 0.173E-02 0.021621 0.357E-04 7.7024
43 -229.372559 0.200E-03 0.659374 0.153E-02 0.021644 0.284E-04 8.7729
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.162509839360705E-002
-------
.. >>>>> [ RES MEM : 2.237389 GB ] [ VIRT MEM : 12.399353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.532696 s ] [ CPU TIME: 9982.930132 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 87
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.237389 GB ] [ VIRT MEM : 12.399353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.536162 s ] [ CPU TIME: 9982.981274 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8468440749828344
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.25871982
# PT2 -0.11370629 0.00016461
# rPT2 -0.11129943 0.00016112
#
# E+PT2 -229.37242611 0.00016461
# E+rPT2 -229.37001925 0.00016112
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 6.109958486823493E-003
E = -229.258719815345
Variance = 0.658397251344353 +/- 1.304486677207445E-003
PT norm = 0.147054746246447 +/- 7.644680447261201E-005
PT2 = -0.113706293940250 +/- 1.646078328630790E-004
rPT2 = -0.111299432755755 +/- 1.611235208707252E-004
E+PT2 = -229.372426109285 +/- 1.646078328630790E-004
E+rPT2 = -229.370019248101 +/- 1.611235208707252E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.167989665400
Vee = 238.690111773437
Vecp = 0.000000000000000E+000
T = 229.110928313410
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1324 -229.40763376
-0.1585 -229.40617861
-0.1905 -229.40427562
-0.2270 -229.40214551
-0.2645 -229.40052099
-0.3038 -229.39934401
-0.3454 -229.39763318
=========== ===================
* Number of unique alpha determinants 7434
* Number of unique beta determinants 7434
* Saved determinants 40960
.. >>>>> [ RES MEM : 2.240383 GB ] [ VIRT MEM : 12.399353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.348739 s ] [ CPU TIME: 10207.672864 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) 0.9653718397021294E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2587198153 0.006110 0.509E-02
1 -229.2806362739 0.004869 0.184E-03
2 -229.2810019413 0.004854 0.142E-04
3 -229.2810330508 0.004877 0.889E-06
4 -229.2810357997 0.004872 0.601E-07
5 -229.2810359866 0.004871 0.451E-08
6 -229.2810360004 0.004872 0.329E-09
7 -229.2810360014 0.004872 0.258E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.269588 GB ] [ VIRT MEM : 12.449657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.681525 s ] [ CPU TIME: 10250.263088 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.253166 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.684147 s ] [ CPU TIME: 10250.604760 s ] <<<<< ..
* Energy of state 1 -229.2810360013893
* S^2 of state 1 0.4871830279951158E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.253166 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287.630013 s ] [ CPU TIME: 10428.342022 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 92
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.253166 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287.645736 s ] [ CPU TIME: 10429.948433 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.2810360013893
.. >>>>> [ RES MEM : 2.255505 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287.664036 s ] [ CPU TIME: 10432.290667 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 92
.. >>>>> [ RES MEM : 2.255505 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287.667228 s ] [ CPU TIME: 10432.699989 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 45800
* Number of fragmented tasks 3901
* Number of threads for PT2 128
* Memory (Gb) 0.7937753692269325
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.376798 0.103E-02 0.581093 0.656E-02 0.017184 0.187E-03 4.3247
8 -229.377398 0.461E-03 0.588221 0.398E-02 0.017224 0.652E-04 5.4656
13 -229.377423 0.334E-03 0.588448 0.237E-02 0.017223 0.511E-04 6.6755
19 -229.377324 0.281E-03 0.586802 0.212E-02 0.017228 0.459E-04 7.7752
24 -229.376965 0.290E-03 0.583076 0.237E-02 0.017196 0.414E-04 8.7855
29 -229.377038 0.267E-03 0.584059 0.215E-02 0.017196 0.365E-04 9.9804
34 -229.377202 0.251E-03 0.585651 0.204E-02 0.017211 0.346E-04 11.1578
42 -229.377280 0.221E-03 0.586613 0.173E-02 0.017215 0.313E-04 12.3624
49 -229.377282 0.194E-03 0.586651 0.157E-02 0.017214 0.266E-04 13.4181
58 -229.377240 0.180E-03 0.586058 0.146E-02 0.017214 0.239E-04 14.4222
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.720988585466912E-002
-------
.. >>>>> [ RES MEM : 2.720142 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.631273 s ] [ CPU TIME: 12337.602300 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 92
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.720142 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.634437 s ] [ CPU TIME: 12337.820646 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8708688795609616
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28103600
# PT2 -0.09618804 0.00017401
# rPT2 -0.09456067 0.00017107
#
# E+PT2 -229.37722404 0.00017401
# E+rPT2 -229.37559667 0.00017107
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.871830279951158E-003
E = -229.281036001389
Variance = 0.586043145638382 +/- 1.402672874419310E-003
PT norm = 0.131186454539595 +/- 8.896655055561777E-005
PT2 = -9.618804350603682E-002 +/- 1.740129148824055E-004
rPT2 = -9.456066525073017E-002 +/- 1.710688396782521E-004
E+PT2 = -229.377224044895 +/- 1.740129148824055E-004
E+rPT2 = -229.375596666640 +/- 1.710688396782521E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.175080053105
Vee = 238.648170616129
Vecp = 0.000000000000000E+000
T = 229.137643672379
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1113 -229.40710463
-0.1324 -229.40737992
-0.1585 -229.40658260
-0.1905 -229.40513615
-0.2270 -229.40333855
-0.2645 -229.40184040
-0.3038 -229.40068193
=========== ===================
* Number of unique alpha determinants 13256
* Number of unique beta determinants 13256
* Saved determinants 81920
.. >>>>> [ RES MEM : 2.720314 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.701322 s ] [ CPU TIME: 12644.542070 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) 0.1844695247709751
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2810360014 0.004872 0.372E-02
1 -229.2985214482 0.004259 0.212E-03
2 -229.2988275846 0.004282 0.187E-04
3 -229.2988643933 0.004316 0.108E-05
4 -229.2988678507 0.004318 0.895E-07
5 -229.2988681337 0.004319 0.732E-08
6 -229.2988681576 0.004320 0.660E-09
7 -229.2988681596 0.004321 0.624E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.802124 GB ] [ VIRT MEM : 12.972279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.565148 s ] [ CPU TIME: 12754.742438 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.769245 GB ] [ VIRT MEM : 12.912701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.569591 s ] [ CPU TIME: 12755.312403 s ] <<<<< ..
* Energy of state 1 -229.2988681596324
* S^2 of state 1 0.4320997883235918E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.729919 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.123086 s ] [ CPU TIME: 12914.820996 s ] <<<<< ..
* Number of generators 81917
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.729919 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.160346 s ] [ CPU TIME: 12919.587927 s ] <<<<< ..
* Number of selectors 81917
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.2988681596324
.. >>>>> [ RES MEM : 2.745037 GB ] [ VIRT MEM : 12.882927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.189455 s ] [ CPU TIME: 12923.314148 s ] <<<<< ..
* Number of generators 81917
* Number of comb teeth 97
.. >>>>> [ RES MEM : 2.745037 GB ] [ VIRT MEM : 12.882927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.192186 s ] [ CPU TIME: 12923.663864 s ] <<<<< ..
* Number of selectors 81917
* pt2_n_tasks_max 9
* Number of tasks 93363
* Number of fragmented tasks 4739
* Number of threads for PT2 128
* Memory (Gb) 1.579756932668388
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.381771 0.148E-02 0.525204 0.750E-02 0.014163 0.262E-03 8.7077
4 -229.380767 0.150E-02 0.519660 0.850E-02 0.013982 0.255E-03 10.3039
5 -229.380420 0.122E-02 0.518726 0.681E-02 0.013904 0.210E-03 11.6072
6 -229.381034 0.116E-02 0.523165 0.710E-02 0.013990 0.190E-03 13.0089
8 -229.381026 0.811E-03 0.523832 0.531E-02 0.013978 0.134E-03 15.4753
10 -229.380951 0.676E-03 0.523427 0.464E-02 0.013965 0.107E-03 16.7233
12 -229.380824 0.547E-03 0.521246 0.379E-02 0.013967 0.838E-04 17.9680
14 -229.381055 0.502E-03 0.522783 0.351E-02 0.014001 0.778E-04 19.2917
18 -229.381000 0.378E-03 0.522551 0.279E-02 0.013988 0.578E-04 20.9281
20 -229.381029 0.354E-03 0.522892 0.275E-02 0.013991 0.551E-04 22.6296
23 -229.381075 0.316E-03 0.523586 0.255E-02 0.013992 0.463E-04 23.6649
25 -229.380979 0.307E-03 0.522442 0.252E-02 0.013985 0.438E-04 24.7046
27 -229.380963 0.285E-03 0.521673 0.232E-02 0.013997 0.414E-04 25.7383
29 -229.380843 0.310E-03 0.520681 0.257E-02 0.013980 0.419E-04 27.1325
31 -229.380972 0.308E-03 0.521431 0.242E-02 0.014002 0.437E-04 28.1778
33 -229.381021 0.295E-03 0.521760 0.234E-02 0.014009 0.411E-04 29.3691
36 -229.380924 0.293E-03 0.521021 0.237E-02 0.013993 0.388E-04 30.7447
40 -229.380908 0.269E-03 0.520478 0.220E-02 0.013998 0.351E-04 31.9617
42 -229.380981 0.273E-03 0.521079 0.223E-02 0.014007 0.356E-04 33.0128
45 -229.381175 0.261E-03 0.522445 0.212E-02 0.014036 0.344E-04 34.0486
48 -229.381079 0.253E-03 0.521707 0.204E-02 0.014023 0.333E-04 35.0781
51 -229.381087 0.235E-03 0.521646 0.192E-02 0.014026 0.309E-04 36.2421
55 -229.380980 0.224E-03 0.520809 0.183E-02 0.014012 0.293E-04 37.3139
61 -229.380988 0.210E-03 0.521085 0.175E-02 0.014009 0.270E-04 38.5160
67 -229.381069 0.204E-03 0.521712 0.171E-02 0.014021 0.258E-04 39.6237
71 -229.381067 0.207E-03 0.521681 0.175E-02 0.014020 0.261E-04 40.7613
76 -229.381092 0.194E-03 0.521759 0.162E-02 0.014026 0.248E-04 42.0699
80 -229.381069 0.186E-03 0.521514 0.157E-02 0.014024 0.236E-04 43.1354
85 -229.381073 0.177E-03 0.521692 0.150E-02 0.014023 0.224E-04 44.7192
91 -229.381065 0.168E-03 0.521631 0.144E-02 0.014021 0.210E-04 45.8937
96 -229.381072 0.161E-03 0.521745 0.138E-02 0.014021 0.202E-04 46.9845
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.401957627022337E-002
-------
.. >>>>> [ RES MEM : 4.042721 GB ] [ VIRT MEM : 14.262737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.143552 s ] [ CPU TIME: 19031.515793 s ] <<<<< ..
* Number of generators 81917
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.042721 GB ] [ VIRT MEM : 14.262737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.146267 s ] [ CPU TIME: 19031.629937 s ] <<<<< ..
* Number of selectors 81917
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8899606647928238
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29886816
# PT2 -0.08219265 0.00015593
# rPT2 -0.08105628 0.00015378
#
# E+PT2 -229.38106081 0.00015593
# E+rPT2 -229.37992444 0.00015378
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.320997883235918E-003
E = -229.298868159632
Variance = 0.521664826095617 +/- 1.333497454824856E-003
PT norm = 0.118404291603908 +/- 8.283939531506074E-005
PT2 = -8.219265459121429E-002 +/- 1.559318646206662E-004
rPT2 = -8.105627989307279E-002 +/- 1.537759903947972E-004
E+PT2 = -229.381060814224 +/- 1.559318646206662E-004
E+rPT2 = -229.379924439525 +/- 1.537759903947972E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.170130910934
Vee = 238.605219884306
Vecp = 0.000000000000000E+000
T = 229.157813103788
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0946 -229.40590068
-0.1113 -229.40652496
-0.1324 -229.40694193
-0.1585 -229.40654601
-0.1905 -229.40548977
-0.2270 -229.40401669
-0.2645 -229.40269409
=========== ===================
* Number of unique alpha determinants 22993
* Number of unique beta determinants 22994
* Saved determinants 163840
.. >>>>> [ RES MEM : 4.064606 GB ] [ VIRT MEM : 14.267624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.813968 s ] [ CPU TIME: 19382.492693 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) 0.3503297381103039
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2988681596 0.004321 0.292E-02
1 -229.3135290940 0.003817 0.214E-03
2 -229.3137991889 0.003843 0.173E-04
3 -229.3138362796 0.003871 0.103E-05
4 -229.3138397614 0.003876 0.129E-06
5 -229.3138401503 0.003878 0.132E-07
6 -229.3138401952 0.003881 0.165E-08
7 -229.3138402004 0.003882 0.184E-09
8 -229.3138402010 0.003882 0.187E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.224941 GB ] [ VIRT MEM : 14.464413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 543.577449 s ] [ CPU TIME: 19821.729273 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.151688 GB ] [ VIRT MEM : 14.346241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 543.588268 s ] [ CPU TIME: 19823.115690 s ] <<<<< ..
* Energy of state 1 -229.3138402009818
* S^2 of state 1 0.3882031466557047E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.066990 GB ] [ VIRT MEM : 14.267624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.798523 s ] [ CPU TIME: 19982.049925 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.069546 GB ] [ VIRT MEM : 14.267624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.909757 s ] [ CPU TIME: 19995.831618 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.3138402009818
.. >>>>> [ RES MEM : 4.085941 GB ] [ VIRT MEM : 14.283253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.973262 s ] [ CPU TIME: 20003.958879 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.085941 GB ] [ VIRT MEM : 14.283253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.975760 s ] [ CPU TIME: 20004.279041 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 184240
* Number of fragmented tasks 5305
* Number of threads for PT2 128
* Memory (Gb) 3.151720161736011
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.385027 0.239E-02 0.467252 0.192E-01 0.011652 0.311E-03 29.2793
4 -229.385372 0.169E-02 0.471665 0.150E-01 0.011671 0.200E-03 33.8967
5 -229.384757 0.143E-02 0.466380 0.124E-01 0.011600 0.171E-03 38.2143
6 -229.384949 0.119E-02 0.469100 0.107E-01 0.011601 0.139E-03 41.9077
7 -229.384961 0.954E-03 0.469519 0.844E-02 0.011594 0.117E-03 44.6813
8 -229.384493 0.920E-03 0.465495 0.767E-02 0.011537 0.119E-03 48.5354
9 -229.384399 0.811E-03 0.464291 0.707E-02 0.011534 0.994E-04 51.9187
10 -229.384227 0.751E-03 0.462264 0.680E-02 0.011522 0.867E-04 53.1172
12 -229.384330 0.651E-03 0.462775 0.577E-02 0.011541 0.788E-04 55.9998
13 -229.384402 0.602E-03 0.463228 0.529E-02 0.011553 0.746E-04 57.4858
14 -229.384534 0.580E-03 0.463834 0.499E-02 0.011581 0.751E-04 59.6170
15 -229.384465 0.548E-03 0.463844 0.464E-02 0.011562 0.729E-04 61.1679
17 -229.384762 0.589E-03 0.465388 0.477E-02 0.011618 0.814E-04 62.5532
18 -229.384627 0.558E-03 0.463962 0.458E-02 0.011607 0.761E-04 64.0383
19 -229.384562 0.531E-03 0.463665 0.434E-02 0.011593 0.733E-04 66.6570
20 -229.384612 0.506E-03 0.463966 0.417E-02 0.011603 0.679E-04 69.1259
22 -229.384789 0.499E-03 0.465560 0.420E-02 0.011624 0.659E-04 70.7611
24 -229.384816 0.447E-03 0.465982 0.375E-02 0.011622 0.598E-04 72.7887
26 -229.384841 0.415E-03 0.466330 0.345E-02 0.011622 0.557E-04 74.3226
27 -229.384804 0.401E-03 0.466264 0.332E-02 0.011614 0.542E-04 76.6763
28 -229.384778 0.387E-03 0.466157 0.320E-02 0.011609 0.525E-04 78.5736
29 -229.385016 0.445E-03 0.468079 0.363E-02 0.011639 0.592E-04 80.5443
30 -229.384912 0.443E-03 0.467270 0.359E-02 0.011625 0.593E-04 82.5987
32 -229.385002 0.420E-03 0.468183 0.341E-02 0.011635 0.564E-04 84.7463
33 -229.385035 0.409E-03 0.468441 0.331E-02 0.011639 0.546E-04 86.1587
34 -229.384945 0.405E-03 0.467840 0.327E-02 0.011625 0.542E-04 87.4224
35 -229.384988 0.396E-03 0.468151 0.319E-02 0.011631 0.530E-04 88.4852
37 -229.385023 0.379E-03 0.468416 0.306E-02 0.011636 0.505E-04 90.3391
39 -229.385103 0.365E-03 0.469158 0.300E-02 0.011646 0.479E-04 91.4933
41 -229.385106 0.350E-03 0.468902 0.288E-02 0.011650 0.463E-04 94.4805
43 -229.385082 0.343E-03 0.468729 0.285E-02 0.011648 0.449E-04 96.4209
45 -229.385029 0.331E-03 0.468246 0.276E-02 0.011641 0.430E-04 97.6819
47 -229.385010 0.318E-03 0.468137 0.267E-02 0.011639 0.410E-04 99.5268
49 -229.384984 0.312E-03 0.467814 0.260E-02 0.011636 0.404E-04 100.9088
50 -229.384995 0.306E-03 0.467811 0.255E-02 0.011640 0.397E-04 102.1026
52 -229.385011 0.296E-03 0.467973 0.246E-02 0.011641 0.387E-04 103.2207
54 -229.385075 0.299E-03 0.468545 0.248E-02 0.011648 0.390E-04 104.7203
58 -229.385091 0.287E-03 0.468679 0.239E-02 0.011651 0.373E-04 106.7959
61 -229.385167 0.279E-03 0.469245 0.232E-02 0.011661 0.362E-04 107.9066
63 -229.385118 0.267E-03 0.468752 0.219E-02 0.011655 0.350E-04 109.1626
67 -229.385169 0.259E-03 0.469113 0.212E-02 0.011663 0.341E-04 110.3318
69 -229.385168 0.254E-03 0.469048 0.207E-02 0.011664 0.333E-04 111.9230
71 -229.385191 0.247E-03 0.469314 0.203E-02 0.011665 0.324E-04 113.0258
74 -229.385212 0.244E-03 0.469496 0.200E-02 0.011668 0.319E-04 114.6942
77 -229.385221 0.236E-03 0.469354 0.191E-02 0.011673 0.313E-04 116.8776
80 -229.385179 0.239E-03 0.469035 0.193E-02 0.011668 0.319E-04 119.1135
84 -229.385142 0.228E-03 0.468731 0.184E-02 0.011664 0.306E-04 120.6537
86 -229.385133 0.224E-03 0.468692 0.180E-02 0.011662 0.300E-04 122.3862
89 -229.385091 0.219E-03 0.468453 0.176E-02 0.011655 0.294E-04 123.5838
91 -229.385093 0.219E-03 0.468419 0.176E-02 0.011656 0.292E-04 124.7420
93 -229.385108 0.214E-03 0.468494 0.173E-02 0.011659 0.288E-04 125.8189
96 -229.385203 0.219E-03 0.469252 0.176E-02 0.011671 0.291E-04 127.2550
100 -229.385185 0.212E-03 0.469131 0.171E-02 0.011669 0.282E-04 128.8336
103 -229.385179 0.207E-03 0.469049 0.167E-02 0.011669 0.276E-04 130.0528
105 -229.385176 0.204E-03 0.468975 0.165E-02 0.011669 0.271E-04 131.5519
110 -229.385232 0.199E-03 0.469338 0.161E-02 0.011677 0.264E-04 132.9529
113 -229.385218 0.194E-03 0.469147 0.158E-02 0.011677 0.256E-04 134.5550
117 -229.385183 0.188E-03 0.468812 0.154E-02 0.011673 0.248E-04 135.7623
120 -229.385157 0.183E-03 0.468650 0.149E-02 0.011669 0.242E-04 137.4148
123 -229.385153 0.181E-03 0.468566 0.147E-02 0.011669 0.240E-04 138.9113
125 -229.385134 0.179E-03 0.468401 0.145E-02 0.011667 0.237E-04 140.7780
128 -229.385167 0.177E-03 0.468663 0.144E-02 0.011671 0.232E-04 141.9577
131 -229.385188 0.176E-03 0.468776 0.143E-02 0.011675 0.232E-04 142.9822
135 -229.385165 0.175E-03 0.468634 0.141E-02 0.011671 0.231E-04 144.1244
137 -229.385156 0.172E-03 0.468579 0.139E-02 0.011669 0.228E-04 145.4686
141 -229.385116 0.174E-03 0.468244 0.140E-02 0.011664 0.229E-04 146.7276
143 -229.385083 0.174E-03 0.468013 0.140E-02 0.011659 0.231E-04 147.9268
147 -229.385062 0.170E-03 0.467861 0.137E-02 0.011657 0.226E-04 149.3920
149 -229.385048 0.163E-03 0.467750 0.133E-02 0.011654 0.214E-04 150.5952
152 -229.385019 0.162E-03 0.467520 0.131E-02 0.011651 0.213E-04 152.0059
154 -229.385030 0.161E-03 0.467629 0.131E-02 0.011652 0.212E-04 153.1013
155 -229.385023 0.160E-03 0.467604 0.130E-02 0.011650 0.211E-04 154.2342
159 -229.385086 0.155E-03 0.468108 0.126E-02 0.011659 0.204E-04 155.8869
163 -229.385037 0.154E-03 0.467719 0.125E-02 0.011652 0.202E-04 157.5700
168 -229.385047 0.153E-03 0.467791 0.124E-02 0.011653 0.202E-04 158.7446
170 -229.385035 0.153E-03 0.467687 0.123E-02 0.011652 0.202E-04 159.9655
172 -229.385005 0.153E-03 0.467449 0.123E-02 0.011648 0.202E-04 161.2832
175 -229.385049 0.154E-03 0.467816 0.124E-02 0.011653 0.204E-04 162.5390
180 -229.385040 0.148E-03 0.467779 0.119E-02 0.011652 0.196E-04 163.7344
182 -229.385041 0.148E-03 0.467803 0.119E-02 0.011651 0.195E-04 164.7771
188 -229.384994 0.146E-03 0.467425 0.118E-02 0.011645 0.194E-04 166.0306
191 -229.384982 0.140E-03 0.467350 0.113E-02 0.011643 0.186E-04 167.4364
193 -229.384993 0.139E-03 0.467445 0.112E-02 0.011645 0.185E-04 168.4692
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.164475657410471E-002
-------
.. >>>>> [ RES MEM : 4.194973 GB ] [ VIRT MEM : 14.327694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 717.946644 s ] [ CPU TIME: 41644.813746 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.194973 GB ] [ VIRT MEM : 14.327694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 717.949979 s ] [ CPU TIME: 41644.816961 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9050643008451753
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.31384020
# PT2 -0.07115326 0.00013896
# rPT2 -0.07033424 0.00013736
#
# E+PT2 -229.38499347 0.00013896
# E+rPT2 -229.38417444 0.00013736
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.882031466557047E-003
E = -229.313840200982
Variance = 0.467444543269540 +/- 1.117868021833816E-003
PT norm = 0.107910873289510 +/- 8.555217962603107E-005
PT2 = -7.115326425080001E-002 +/- 1.389622662286771E-004
rPT2 = -7.033423915699198E-002 +/- 1.373627108979117E-004
E+PT2 = -229.384993465233 +/- 1.389622662286771E-004
E+rPT2 = -229.384174440139 +/- 1.373627108979117E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.168530702875
Vee = 238.569334649845
Vecp = 0.000000000000000E+000
T = 229.177126088841
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0811 -229.41205351
-0.0946 -229.40880920
-0.1113 -229.40796511
-0.1324 -229.40773728
-0.1585 -229.40719770
-0.1905 -229.40620195
-0.2270 -229.40485961
=========== ===================
* Number of unique alpha determinants 39662
* Number of unique beta determinants 39663
* Saved determinants 327680
.. >>>>> [ RES MEM : 4.274590 GB ] [ VIRT MEM : 14.409523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 768.893625 s ] [ CPU TIME: 42067.398378 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) 0.6673164069652557
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3138402010 0.003882 0.237E-02
1 -229.3264699155 0.003635 0.217E-03
2 -229.3267177266 0.003681 0.165E-04
3 -229.3267545638 0.003713 0.131E-05
4 -229.3267590763 0.003726 0.185E-06
5 -229.3267596938 0.003730 0.224E-07
6 -229.3267597735 0.003733 0.319E-08
7 -229.3267597841 0.003735 0.390E-09
8 -229.3267597855 0.003735 0.439E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.584591 GB ] [ VIRT MEM : 14.797714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1134.516135 s ] [ CPU TIME: 42755.787222 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.281822 GB ] [ VIRT MEM : 14.405613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1134.550205 s ] [ CPU TIME: 42760.147293 s ] <<<<< ..
* Energy of state 1 -229.3267597854568
* S^2 of state 1 0.3735025141753911E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.274307 GB ] [ VIRT MEM : 14.405613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1143.555167 s ] [ CPU TIME: 42958.503526 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.268578 GB ] [ VIRT MEM : 14.393883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1143.778001 s ] [ CPU TIME: 42984.671022 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.3267597854568
.. >>>>> [ RES MEM : 4.311821 GB ] [ VIRT MEM : 14.433929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1143.901349 s ] [ CPU TIME: 43000.457047 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.312859 GB ] [ VIRT MEM : 14.433929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1143.918298 s ] [ CPU TIME: 43002.626958 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 360976
* Number of fragmented tasks 5874
* Number of threads for PT2 128
* Memory (Gb) 6.295646233856678
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.389365 0.225E-02 0.428554 0.196E-01 0.009787 0.268E-03 69.3826
4 -229.388142 0.199E-02 0.418303 0.171E-01 0.009643 0.236E-03 80.3172
5 -229.387486 0.169E-02 0.414194 0.141E-01 0.009540 0.210E-03 89.1924
6 -229.387559 0.136E-02 0.416070 0.115E-01 0.009531 0.169E-03 98.7829
7 -229.387470 0.116E-02 0.413889 0.994E-02 0.009553 0.143E-03 104.9333
8 -229.387498 0.992E-03 0.413256 0.853E-02 0.009572 0.124E-03 113.6029
9 -229.387976 0.101E-02 0.416269 0.823E-02 0.009650 0.135E-03 120.9365
10 -229.388052 0.909E-03 0.416384 0.737E-02 0.009670 0.122E-03 122.3782
11 -229.388111 0.828E-03 0.416563 0.671E-02 0.009683 0.109E-03 124.6645
12 -229.388220 0.768E-03 0.418012 0.629E-02 0.009684 0.100E-03 128.9862
13 -229.388488 0.761E-03 0.420662 0.637E-02 0.009708 0.968E-04 131.0589
14 -229.388286 0.727E-03 0.419189 0.606E-02 0.009679 0.932E-04 135.5993
15 -229.388298 0.676E-03 0.419090 0.554E-02 0.009686 0.882E-04 138.0517
17 -229.388538 0.664E-03 0.421031 0.537E-02 0.009720 0.893E-04 140.2012
18 -229.388410 0.639E-03 0.420229 0.513E-02 0.009697 0.872E-04 142.9457
19 -229.388448 0.594E-03 0.419987 0.469E-02 0.009712 0.830E-04 147.5054
20 -229.388445 0.563E-03 0.419558 0.446E-02 0.009719 0.790E-04 152.3185
21 -229.388276 0.571E-03 0.418433 0.441E-02 0.009693 0.824E-04 153.7564
22 -229.388296 0.541E-03 0.418874 0.417E-02 0.009689 0.785E-04 155.1623
23 -229.388188 0.528E-03 0.417639 0.417E-02 0.009682 0.753E-04 157.4365
24 -229.388247 0.509E-03 0.417887 0.400E-02 0.009694 0.729E-04 159.8829
25 -229.388349 0.498E-03 0.419003 0.400E-02 0.009700 0.702E-04 161.9223
26 -229.388410 0.488E-03 0.419243 0.395E-02 0.009712 0.673E-04 162.9702
27 -229.388367 0.471E-03 0.418720 0.384E-02 0.009709 0.649E-04 167.7863
28 -229.388387 0.454E-03 0.418950 0.370E-02 0.009710 0.625E-04 172.4186
29 -229.388313 0.444E-03 0.418099 0.367E-02 0.009704 0.606E-04 175.5830
30 -229.388314 0.426E-03 0.417852 0.349E-02 0.009708 0.581E-04 178.5027
31 -229.388256 0.412E-03 0.417008 0.339E-02 0.009707 0.559E-04 180.1746
32 -229.388409 0.426E-03 0.418181 0.349E-02 0.009728 0.567E-04 182.5750
33 -229.388377 0.416E-03 0.418225 0.341E-02 0.009720 0.554E-04 185.2240
34 -229.388371 0.403E-03 0.418009 0.332E-02 0.009722 0.538E-04 187.3466
35 -229.388333 0.394E-03 0.417537 0.326E-02 0.009720 0.522E-04 188.8618
36 -229.388261 0.377E-03 0.416857 0.315E-02 0.009713 0.495E-04 190.2772
37 -229.388221 0.369E-03 0.416654 0.307E-02 0.009707 0.485E-04 192.0003
39 -229.388136 0.357E-03 0.415938 0.301E-02 0.009696 0.467E-04 195.1364
40 -229.388082 0.353E-03 0.415511 0.296E-02 0.009689 0.461E-04 196.2016
41 -229.388033 0.349E-03 0.415162 0.292E-02 0.009681 0.460E-04 198.5287
42 -229.388078 0.343E-03 0.415612 0.288E-02 0.009684 0.450E-04 200.8933
43 -229.388134 0.336E-03 0.416197 0.283E-02 0.009691 0.440E-04 203.8078
45 -229.388221 0.321E-03 0.416814 0.267E-02 0.009703 0.427E-04 205.7220
47 -229.388154 0.324E-03 0.416047 0.271E-02 0.009699 0.423E-04 208.5159
49 -229.388007 0.332E-03 0.415091 0.275E-02 0.009676 0.440E-04 210.9380
50 -229.388090 0.338E-03 0.415696 0.277E-02 0.009688 0.450E-04 212.6913
51 -229.388117 0.332E-03 0.415860 0.272E-02 0.009693 0.443E-04 214.0349
52 -229.388098 0.326E-03 0.415799 0.266E-02 0.009688 0.437E-04 215.0886
53 -229.388034 0.327E-03 0.415179 0.265E-02 0.009682 0.439E-04 216.2700
54 -229.388054 0.317E-03 0.415321 0.257E-02 0.009685 0.427E-04 217.4869
55 -229.388036 0.312E-03 0.415174 0.253E-02 0.009682 0.420E-04 218.9362
58 -229.388054 0.297E-03 0.415194 0.240E-02 0.009686 0.403E-04 221.2047
61 -229.388005 0.279E-03 0.414700 0.224E-02 0.009681 0.383E-04 223.2569
63 -229.387883 0.289E-03 0.413919 0.233E-02 0.009661 0.392E-04 225.5837
67 -229.387957 0.298E-03 0.414521 0.240E-02 0.009672 0.402E-04 228.7951
69 -229.387867 0.290E-03 0.413806 0.234E-02 0.009659 0.390E-04 230.0509
70 -229.387849 0.286E-03 0.413643 0.231E-02 0.009657 0.385E-04 231.2230
71 -229.387817 0.284E-03 0.413305 0.230E-02 0.009654 0.381E-04 232.5185
74 -229.387832 0.274E-03 0.413384 0.222E-02 0.009657 0.367E-04 235.0096
76 -229.387902 0.276E-03 0.413941 0.223E-02 0.009667 0.372E-04 236.7818
77 -229.387894 0.273E-03 0.413851 0.220E-02 0.009666 0.367E-04 238.0906
78 -229.387872 0.270E-03 0.413695 0.218E-02 0.009663 0.364E-04 239.2339
80 -229.387934 0.270E-03 0.414159 0.219E-02 0.009672 0.363E-04 241.3247
81 -229.387909 0.268E-03 0.413980 0.217E-02 0.009669 0.360E-04 242.5777
82 -229.387861 0.269E-03 0.413627 0.217E-02 0.009662 0.362E-04 243.7200
84 -229.387838 0.263E-03 0.413550 0.212E-02 0.009658 0.355E-04 245.0674
86 -229.387892 0.266E-03 0.414043 0.215E-02 0.009663 0.357E-04 247.2713
87 -229.387907 0.264E-03 0.414172 0.213E-02 0.009665 0.353E-04 248.7665
89 -229.387909 0.260E-03 0.414172 0.210E-02 0.009666 0.348E-04 250.0817
91 -229.387894 0.255E-03 0.414091 0.206E-02 0.009663 0.341E-04 252.3063
93 -229.387844 0.251E-03 0.413656 0.203E-02 0.009657 0.335E-04 254.8134
96 -229.387802 0.249E-03 0.413270 0.201E-02 0.009652 0.333E-04 256.3790
98 -229.387778 0.245E-03 0.413122 0.198E-02 0.009648 0.328E-04 258.5472
103 -229.387853 0.237E-03 0.413807 0.190E-02 0.009656 0.319E-04 260.8506
104 -229.387854 0.235E-03 0.413771 0.188E-02 0.009657 0.316E-04 262.7663
105 -229.387849 0.233E-03 0.413748 0.187E-02 0.009656 0.313E-04 263.9172
109 -229.387899 0.232E-03 0.414134 0.189E-02 0.009662 0.307E-04 265.5473
110 -229.387884 0.231E-03 0.414001 0.188E-02 0.009660 0.305E-04 266.6483
112 -229.387922 0.229E-03 0.414269 0.186E-02 0.009666 0.302E-04 268.1828
113 -229.387905 0.227E-03 0.414165 0.184E-02 0.009664 0.301E-04 269.5492
114 -229.387909 0.225E-03 0.414147 0.183E-02 0.009665 0.298E-04 270.6190
117 -229.387925 0.218E-03 0.414216 0.177E-02 0.009668 0.290E-04 271.7645
118 -229.387912 0.217E-03 0.414062 0.176E-02 0.009667 0.287E-04 272.9966
120 -229.387938 0.215E-03 0.414273 0.175E-02 0.009670 0.285E-04 274.5024
122 -229.387967 0.216E-03 0.414491 0.175E-02 0.009674 0.286E-04 275.6584
123 -229.387954 0.215E-03 0.414356 0.175E-02 0.009673 0.285E-04 277.6728
124 -229.387966 0.214E-03 0.414507 0.174E-02 0.009674 0.282E-04 278.7925
125 -229.387946 0.213E-03 0.414362 0.173E-02 0.009671 0.282E-04 279.8946
126 -229.387960 0.212E-03 0.414446 0.172E-02 0.009674 0.280E-04 281.4066
128 -229.387932 0.209E-03 0.414188 0.170E-02 0.009670 0.277E-04 283.2849
131 -229.387974 0.212E-03 0.414572 0.173E-02 0.009675 0.278E-04 284.7966
134 -229.387954 0.209E-03 0.414454 0.170E-02 0.009672 0.275E-04 286.8873
137 -229.387958 0.204E-03 0.414473 0.167E-02 0.009672 0.269E-04 289.2179
139 -229.387956 0.201E-03 0.414496 0.164E-02 0.009672 0.266E-04 290.4962
142 -229.387907 0.199E-03 0.414141 0.162E-02 0.009664 0.263E-04 292.4866
144 -229.387864 0.199E-03 0.413762 0.162E-02 0.009659 0.262E-04 294.2144
147 -229.387932 0.200E-03 0.414237 0.163E-02 0.009669 0.264E-04 296.0816
149 -229.387963 0.199E-03 0.414530 0.162E-02 0.009673 0.262E-04 297.9998
151 -229.387987 0.200E-03 0.414743 0.163E-02 0.009676 0.263E-04 299.1748
152 -229.387995 0.199E-03 0.414769 0.162E-02 0.009677 0.262E-04 300.4446
153 -229.387992 0.194E-03 0.414715 0.158E-02 0.009678 0.256E-04 301.5599
155 -229.388006 0.192E-03 0.414850 0.157E-02 0.009679 0.253E-04 303.5090
157 -229.387999 0.190E-03 0.414845 0.155E-02 0.009677 0.251E-04 304.6611
159 -229.387990 0.188E-03 0.414854 0.153E-02 0.009675 0.248E-04 306.2184
161 -229.388020 0.185E-03 0.415056 0.151E-02 0.009680 0.245E-04 308.0529
163 -229.387994 0.184E-03 0.414822 0.150E-02 0.009677 0.243E-04 309.3881
167 -229.388001 0.180E-03 0.414845 0.147E-02 0.009679 0.238E-04 311.6666
169 -229.387965 0.181E-03 0.414512 0.148E-02 0.009674 0.239E-04 312.8496
170 -229.387944 0.182E-03 0.414326 0.149E-02 0.009672 0.240E-04 314.2140
171 -229.387949 0.181E-03 0.414388 0.148E-02 0.009672 0.238E-04 315.5350
173 -229.387935 0.180E-03 0.414275 0.147E-02 0.009671 0.236E-04 316.6541
175 -229.387917 0.180E-03 0.414114 0.147E-02 0.009668 0.237E-04 318.7699
177 -229.387946 0.181E-03 0.414373 0.148E-02 0.009672 0.238E-04 319.9889
181 -229.387908 0.172E-03 0.414048 0.140E-02 0.009667 0.227E-04 321.6688
185 -229.387951 0.170E-03 0.414367 0.139E-02 0.009673 0.224E-04 323.3304
188 -229.387966 0.171E-03 0.414452 0.139E-02 0.009676 0.227E-04 325.7545
191 -229.387968 0.169E-03 0.414516 0.137E-02 0.009675 0.224E-04 327.8596
193 -229.387936 0.169E-03 0.414268 0.137E-02 0.009671 0.224E-04 328.9564
194 -229.387944 0.168E-03 0.414337 0.137E-02 0.009672 0.223E-04 329.9753
197 -229.387899 0.165E-03 0.413994 0.134E-02 0.009666 0.219E-04 331.2125
201 -229.387923 0.166E-03 0.414222 0.135E-02 0.009668 0.221E-04 333.2801
205 -229.387933 0.164E-03 0.414340 0.133E-02 0.009669 0.218E-04 334.8592
207 -229.387910 0.163E-03 0.414142 0.133E-02 0.009666 0.217E-04 336.0245
210 -229.387895 0.163E-03 0.414061 0.132E-02 0.009664 0.216E-04 337.2339
214 -229.387870 0.161E-03 0.413866 0.130E-02 0.009660 0.213E-04 338.6340
216 -229.387875 0.161E-03 0.413916 0.131E-02 0.009661 0.213E-04 339.9716
217 -229.387869 0.160E-03 0.413876 0.130E-02 0.009660 0.212E-04 341.0161
220 -229.387864 0.158E-03 0.413810 0.128E-02 0.009659 0.209E-04 342.3271
222 -229.387886 0.158E-03 0.413988 0.129E-02 0.009662 0.209E-04 343.4081
224 -229.387870 0.153E-03 0.413870 0.125E-02 0.009660 0.202E-04 344.5656
227 -229.387869 0.153E-03 0.413839 0.124E-02 0.009660 0.202E-04 345.8791
229 -229.387878 0.152E-03 0.413916 0.123E-02 0.009661 0.201E-04 347.8397
232 -229.387853 0.151E-03 0.413700 0.123E-02 0.009658 0.200E-04 349.3401
235 -229.387870 0.149E-03 0.413841 0.122E-02 0.009660 0.198E-04 350.3609
239 -229.387842 0.145E-03 0.413590 0.118E-02 0.009657 0.191E-04 351.4671
242 -229.387851 0.144E-03 0.413661 0.117E-02 0.009658 0.189E-04 353.0684
245 -229.387874 0.143E-03 0.413936 0.117E-02 0.009660 0.188E-04 354.4241
250 -229.387820 0.131E-03 0.413518 0.108E-02 0.009653 0.173E-04 355.9751
251 -229.387809 0.131E-03 0.413425 0.108E-02 0.009652 0.173E-04 357.2143
254 -229.387832 0.131E-03 0.413623 0.108E-02 0.009655 0.173E-04 358.7195
257 -229.387823 0.131E-03 0.413523 0.108E-02 0.009654 0.173E-04 359.8070
259 -229.387821 0.131E-03 0.413525 0.108E-02 0.009654 0.172E-04 361.1704
260 -229.387814 0.128E-03 0.413459 0.105E-02 0.009653 0.169E-04 362.2621
264 -229.387782 0.127E-03 0.413206 0.105E-02 0.009649 0.168E-04 363.8868
267 -229.387809 0.128E-03 0.413454 0.106E-02 0.009652 0.169E-04 365.6016
271 -229.387782 0.127E-03 0.413221 0.105E-02 0.009648 0.168E-04 367.4835
275 -229.387793 0.125E-03 0.413275 0.103E-02 0.009650 0.164E-04 369.2468
277 -229.387779 0.124E-03 0.413170 0.102E-02 0.009648 0.164E-04 370.2577
281 -229.387780 0.123E-03 0.413189 0.101E-02 0.009648 0.162E-04 371.8034
286 -229.387770 0.121E-03 0.413078 0.997E-03 0.009647 0.159E-04 373.2810
288 -229.387761 0.121E-03 0.412983 0.995E-03 0.009646 0.159E-04 374.4816
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.647479971992456E-003
-------
.. >>>>> [ RES MEM : 4.234077 GB ] [ VIRT MEM : 14.317978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1520.862813 s ] [ CPU TIME: 91024.625483 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.234077 GB ] [ VIRT MEM : 14.317978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1520.869347 s ] [ CPU TIME: 91024.631892 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9187659071823726
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.32675979
# PT2 -0.06101101 0.00012015
# rPT2 -0.06042803 0.00011900
#
# E+PT2 -229.38777079 0.00012015
# E+rPT2 -229.38718782 0.00011900
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.735025141753911E-003
E = -229.326759785457
Variance = 0.413081109665034 +/- 9.904293735726200E-004
PT norm = 9.822158607960094E-002 +/- 8.049497056505062E-005
PT2 = -6.101100858177062E-002 +/- 1.201470943960105E-004
rPT2 = -6.042803036903836E-002 +/- 1.189990534115367E-004
E+PT2 = -229.387770794039 +/- 1.201470943960105E-004
E+rPT2 = -229.387187815826 +/- 1.189990534115367E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.167267393773
Vee = 238.537298737431
Vecp = 0.000000000000000E+000
T = 229.194979107678
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0703 -229.40556946
-0.0811 -229.40866607
-0.0946 -229.40813038
-0.1113 -229.40780161
-0.1324 -229.40768619
-0.1585 -229.40728441
-0.1905 -229.40646671
=========== ===================
* Number of unique alpha determinants 68003
* Number of unique beta determinants 68002
* Saved determinants 655360
.. >>>>> [ RES MEM : 4.448681 GB ] [ VIRT MEM : 14.539253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1639.959009 s ] [ CPU TIME: 91591.065827 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) 1.275055572390556
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3267597855 0.003735 0.199E-02
1 -229.3379387749 0.003415 0.182E-03
2 -229.3381597245 0.003436 0.142E-04
3 -229.3381931246 0.003457 0.181E-05
4 -229.3381992207 0.003463 0.303E-06
5 -229.3382003231 0.003462 0.480E-07
6 -229.3382005014 0.003463 0.750E-08
7 -229.3382005272 0.003464 0.104E-08
8 -229.3382005308 0.003464 0.141E-09
9 -229.3382005313 0.003464 0.180E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.098354 GB ] [ VIRT MEM : 15.322964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2714.855809 s ] [ CPU TIME: 93341.009045 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.463554 GB ] [ VIRT MEM : 14.540237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2714.912768 s ] [ CPU TIME: 93348.299380 s ] <<<<< ..
* Energy of state 1 -229.3382005312861
* S^2 of state 1 0.3463953754106436E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.450947 GB ] [ VIRT MEM : 14.540237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2722.285206 s ] [ CPU TIME: 93561.274014 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.405560 GB ] [ VIRT MEM : 14.484783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2722.699596 s ] [ CPU TIME: 93609.742241 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.3382005312861
.. >>>>> [ RES MEM : 4.486446 GB ] [ VIRT MEM : 14.563892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2722.921864 s ] [ CPU TIME: 93638.191252 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.486446 GB ] [ VIRT MEM : 14.563892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2722.930414 s ] [ CPU TIME: 93639.286103 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 721002
* Number of fragmented tasks 6436
* Number of threads for PT2 128
* Memory (Gb) 12.58356469571590
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.391755 0.772E-03 0.377164 0.937E-02 0.008116 0.119E-03 153.3096
4 -229.391455 0.588E-03 0.374076 0.689E-02 0.008090 0.787E-04 176.8438
5 -229.390814 0.831E-03 0.368628 0.794E-02 0.008006 0.110E-03 193.3379
6 -229.390298 0.851E-03 0.364277 0.784E-02 0.007939 0.114E-03 215.3153
7 -229.390050 0.757E-03 0.362218 0.681E-02 0.007916 0.991E-04 226.3630
8 -229.389656 0.772E-03 0.358050 0.726E-02 0.007884 0.904E-04 245.9753
9 -229.389686 0.674E-03 0.358048 0.639E-02 0.007892 0.777E-04 264.3735
10 -229.389800 0.613E-03 0.358109 0.567E-02 0.007920 0.736E-04 268.4483
11 -229.389924 0.591E-03 0.359140 0.554E-02 0.007941 0.693E-04 272.6003
12 -229.389730 0.568E-03 0.357499 0.521E-02 0.007916 0.680E-04 281.3203
13 -229.389505 0.585E-03 0.355630 0.541E-02 0.007889 0.672E-04 285.5399
14 -229.389335 0.562E-03 0.354068 0.521E-02 0.007869 0.646E-04 295.9469
15 -229.389236 0.539E-03 0.353179 0.500E-02 0.007855 0.621E-04 304.2273
16 -229.389263 0.501E-03 0.353629 0.470E-02 0.007853 0.573E-04 305.8073
17 -229.389450 0.508E-03 0.355305 0.473E-02 0.007874 0.582E-04 308.3870
18 -229.389387 0.482E-03 0.354437 0.455E-02 0.007872 0.548E-04 314.6006
19 -229.389406 0.456E-03 0.354553 0.430E-02 0.007876 0.520E-04 326.6429
20 -229.389617 0.474E-03 0.355736 0.419E-02 0.007913 0.607E-04 337.1937
21 -229.389489 0.469E-03 0.354401 0.420E-02 0.007901 0.588E-04 338.5901
22 -229.389629 0.467E-03 0.355885 0.418E-02 0.007914 0.588E-04 342.8804
23 -229.389506 0.463E-03 0.354855 0.413E-02 0.007899 0.580E-04 346.6006
24 -229.389709 0.489E-03 0.356514 0.429E-02 0.007925 0.612E-04 352.0258
25 -229.389921 0.511E-03 0.358097 0.444E-02 0.007957 0.645E-04 356.6470
26 -229.389946 0.492E-03 0.358597 0.429E-02 0.007956 0.619E-04 358.4852
27 -229.390025 0.480E-03 0.359618 0.426E-02 0.007960 0.597E-04 371.1423
28 -229.389950 0.464E-03 0.359025 0.412E-02 0.007950 0.580E-04 379.9809
29 -229.389896 0.450E-03 0.358642 0.395E-02 0.007941 0.565E-04 386.6979
30 -229.390042 0.454E-03 0.360209 0.397E-02 0.007953 0.566E-04 394.6352
31 -229.389975 0.442E-03 0.359700 0.384E-02 0.007946 0.555E-04 399.5161
32 -229.390092 0.447E-03 0.360781 0.392E-02 0.007959 0.555E-04 404.4575
33 -229.390196 0.446E-03 0.361989 0.398E-02 0.007967 0.545E-04 408.4647
34 -229.390188 0.435E-03 0.361949 0.384E-02 0.007966 0.534E-04 414.7822
35 -229.390227 0.424E-03 0.362490 0.377E-02 0.007967 0.519E-04 419.8125
36 -229.390126 0.424E-03 0.361754 0.369E-02 0.007954 0.530E-04 423.0066
37 -229.390094 0.414E-03 0.361548 0.360E-02 0.007949 0.518E-04 425.5257
38 -229.390186 0.424E-03 0.362602 0.375E-02 0.007957 0.520E-04 427.0330
39 -229.390098 0.423E-03 0.361948 0.372E-02 0.007944 0.522E-04 430.1477
40 -229.390152 0.421E-03 0.362333 0.368E-02 0.007952 0.521E-04 434.1528
41 -229.390294 0.434E-03 0.363376 0.374E-02 0.007973 0.551E-04 439.0344
42 -229.390357 0.428E-03 0.363553 0.366E-02 0.007987 0.554E-04 443.9771
43 -229.390335 0.419E-03 0.363385 0.356E-02 0.007983 0.545E-04 449.3732
44 -229.390444 0.424E-03 0.364281 0.359E-02 0.007997 0.549E-04 450.7694
45 -229.390383 0.414E-03 0.363746 0.351E-02 0.007990 0.538E-04 454.5070
46 -229.390417 0.406E-03 0.364101 0.345E-02 0.007993 0.528E-04 455.7715
47 -229.390411 0.398E-03 0.364113 0.338E-02 0.007992 0.515E-04 460.7884
48 -229.390480 0.395E-03 0.364592 0.335E-02 0.008002 0.515E-04 462.3748
49 -229.390399 0.395E-03 0.363905 0.335E-02 0.007992 0.514E-04 464.8700
50 -229.390398 0.388E-03 0.363924 0.331E-02 0.007991 0.503E-04 469.3989
51 -229.390431 0.384E-03 0.364183 0.326E-02 0.007996 0.497E-04 472.0758
52 -229.390376 0.381E-03 0.363681 0.324E-02 0.007990 0.491E-04 475.6972
53 -229.390375 0.373E-03 0.363667 0.318E-02 0.007990 0.481E-04 477.4540
54 -229.390408 0.371E-03 0.363848 0.313E-02 0.007995 0.481E-04 481.3466
55 -229.390434 0.365E-03 0.364134 0.308E-02 0.007997 0.473E-04 483.0740
57 -229.390484 0.368E-03 0.364787 0.307E-02 0.008001 0.482E-04 484.3835
58 -229.390393 0.373E-03 0.364050 0.311E-02 0.007989 0.488E-04 487.7992
60 -229.390554 0.405E-03 0.365355 0.339E-02 0.008010 0.526E-04 489.6154
61 -229.390575 0.399E-03 0.365736 0.335E-02 0.008010 0.517E-04 492.7432
62 -229.390555 0.393E-03 0.365581 0.330E-02 0.008007 0.510E-04 495.6295
63 -229.390519 0.382E-03 0.365174 0.319E-02 0.008004 0.499E-04 498.9893
65 -229.390565 0.372E-03 0.365521 0.310E-02 0.008011 0.486E-04 500.6012
67 -229.390600 0.363E-03 0.365700 0.299E-02 0.008017 0.477E-04 501.9719
68 -229.390620 0.358E-03 0.365876 0.295E-02 0.008019 0.470E-04 504.3426
69 -229.390670 0.356E-03 0.366257 0.294E-02 0.008026 0.469E-04 507.5924
71 -229.390690 0.346E-03 0.366327 0.285E-02 0.008030 0.457E-04 511.8474
73 -229.390627 0.338E-03 0.365951 0.277E-02 0.008019 0.449E-04 513.4635
74 -229.390635 0.334E-03 0.366105 0.274E-02 0.008019 0.443E-04 517.2730
76 -229.390679 0.328E-03 0.366432 0.269E-02 0.008025 0.435E-04 520.1416
77 -229.390671 0.324E-03 0.366297 0.266E-02 0.008025 0.429E-04 523.5911
78 -229.390677 0.320E-03 0.366400 0.263E-02 0.008025 0.424E-04 527.1336
80 -229.390660 0.316E-03 0.366251 0.260E-02 0.008023 0.418E-04 531.5217
81 -229.390736 0.321E-03 0.366814 0.263E-02 0.008033 0.426E-04 533.1387
82 -229.390731 0.317E-03 0.366779 0.260E-02 0.008032 0.421E-04 535.1264
84 -229.390712 0.310E-03 0.366631 0.254E-02 0.008029 0.412E-04 538.8155
85 -229.390693 0.305E-03 0.366355 0.250E-02 0.008029 0.405E-04 540.1695
86 -229.390745 0.306E-03 0.366765 0.250E-02 0.008035 0.406E-04 543.8325
87 -229.390741 0.303E-03 0.366669 0.248E-02 0.008036 0.401E-04 547.4119
89 -229.390792 0.301E-03 0.367076 0.246E-02 0.008042 0.400E-04 549.6449
91 -229.390727 0.302E-03 0.366526 0.247E-02 0.008034 0.399E-04 554.5117
92 -229.390771 0.302E-03 0.366928 0.248E-02 0.008039 0.398E-04 555.9892
93 -229.390751 0.299E-03 0.366750 0.246E-02 0.008037 0.395E-04 559.4281
96 -229.390728 0.290E-03 0.366573 0.239E-02 0.008033 0.380E-04 561.7049
97 -229.390724 0.287E-03 0.366487 0.237E-02 0.008033 0.377E-04 564.4970
98 -229.390712 0.284E-03 0.366416 0.234E-02 0.008031 0.373E-04 565.6852
100 -229.390723 0.278E-03 0.366480 0.230E-02 0.008033 0.366E-04 567.1944
101 -229.390723 0.273E-03 0.366516 0.226E-02 0.008033 0.357E-04 569.0570
103 -229.390811 0.285E-03 0.367326 0.238E-02 0.008044 0.371E-04 571.5716
104 -229.390792 0.283E-03 0.367184 0.236E-02 0.008041 0.369E-04 575.8211
105 -229.390766 0.282E-03 0.366969 0.235E-02 0.008037 0.367E-04 578.4070
107 -229.390737 0.278E-03 0.366765 0.232E-02 0.008033 0.362E-04 579.8569
109 -229.390747 0.275E-03 0.366791 0.229E-02 0.008035 0.357E-04 581.4469
110 -229.390759 0.273E-03 0.366940 0.228E-02 0.008036 0.354E-04 585.0129
111 -229.390781 0.271E-03 0.367096 0.226E-02 0.008039 0.352E-04 587.0633
113 -229.390854 0.273E-03 0.367773 0.227E-02 0.008047 0.355E-04 589.1814
114 -229.390875 0.271E-03 0.367944 0.226E-02 0.008050 0.353E-04 591.4593
115 -229.390847 0.270E-03 0.367751 0.225E-02 0.008046 0.352E-04 592.6464
118 -229.390846 0.264E-03 0.367717 0.220E-02 0.008046 0.343E-04 595.7472
120 -229.390859 0.260E-03 0.367763 0.216E-02 0.008048 0.339E-04 599.6723
122 -229.390847 0.256E-03 0.367644 0.213E-02 0.008047 0.334E-04 601.3366
123 -229.390870 0.255E-03 0.367782 0.212E-02 0.008051 0.333E-04 606.3406
124 -229.390836 0.255E-03 0.367475 0.212E-02 0.008047 0.332E-04 608.2959
125 -229.390857 0.254E-03 0.367629 0.211E-02 0.008050 0.331E-04 610.9931
126 -229.390921 0.256E-03 0.368176 0.212E-02 0.008057 0.334E-04 614.6537
128 -229.390906 0.255E-03 0.368045 0.211E-02 0.008056 0.331E-04 616.7597
129 -229.390861 0.257E-03 0.367672 0.213E-02 0.008050 0.334E-04 617.8909
131 -229.390849 0.253E-03 0.367603 0.210E-02 0.008048 0.329E-04 619.7089
132 -229.390851 0.251E-03 0.367649 0.208E-02 0.008048 0.327E-04 620.7286
134 -229.390811 0.249E-03 0.367324 0.207E-02 0.008042 0.324E-04 624.8769
136 -229.390826 0.246E-03 0.367426 0.204E-02 0.008045 0.320E-04 626.1972
137 -229.390826 0.244E-03 0.367424 0.203E-02 0.008044 0.318E-04 628.4171
138 -229.390824 0.242E-03 0.367412 0.201E-02 0.008044 0.316E-04 632.4149
141 -229.390799 0.241E-03 0.367208 0.200E-02 0.008041 0.312E-04 634.3008
142 -229.390797 0.239E-03 0.367228 0.199E-02 0.008040 0.310E-04 635.8193
143 -229.390802 0.237E-03 0.367276 0.198E-02 0.008041 0.308E-04 639.3743
145 -229.390812 0.235E-03 0.367370 0.196E-02 0.008042 0.305E-04 640.4446
146 -229.390824 0.234E-03 0.367447 0.195E-02 0.008044 0.303E-04 643.4363
147 -229.390810 0.233E-03 0.367315 0.194E-02 0.008042 0.301E-04 645.8903
148 -229.390820 0.231E-03 0.367346 0.192E-02 0.008044 0.300E-04 646.9395
149 -229.390840 0.231E-03 0.367489 0.192E-02 0.008047 0.300E-04 649.0632
151 -229.390847 0.228E-03 0.367590 0.189E-02 0.008047 0.296E-04 651.5232
152 -229.390904 0.223E-03 0.368060 0.185E-02 0.008054 0.290E-04 654.5457
153 -229.390902 0.221E-03 0.368051 0.184E-02 0.008054 0.288E-04 656.0081
154 -229.390888 0.220E-03 0.367930 0.183E-02 0.008052 0.287E-04 659.0664
155 -229.390894 0.219E-03 0.367936 0.182E-02 0.008054 0.285E-04 661.3267
156 -229.390894 0.218E-03 0.367940 0.181E-02 0.008054 0.283E-04 663.0019
157 -229.390898 0.216E-03 0.367974 0.180E-02 0.008054 0.281E-04 665.5570
159 -229.390902 0.214E-03 0.368008 0.178E-02 0.008055 0.278E-04 667.8147
160 -229.390890 0.213E-03 0.367887 0.177E-02 0.008054 0.276E-04 669.4705
162 -229.390886 0.206E-03 0.367937 0.172E-02 0.008051 0.268E-04 671.2385
163 -229.390906 0.206E-03 0.368068 0.172E-02 0.008054 0.268E-04 673.9130
165 -229.390884 0.204E-03 0.367865 0.170E-02 0.008052 0.265E-04 676.2044
167 -229.390889 0.202E-03 0.367959 0.168E-02 0.008052 0.262E-04 678.0432
168 -229.390909 0.202E-03 0.368143 0.168E-02 0.008054 0.261E-04 681.2520
170 -229.390938 0.201E-03 0.368355 0.167E-02 0.008058 0.261E-04 684.8829
171 -229.390957 0.200E-03 0.368511 0.167E-02 0.008061 0.261E-04 687.2525
172 -229.390952 0.199E-03 0.368451 0.166E-02 0.008060 0.260E-04 689.3908
174 -229.390982 0.198E-03 0.368746 0.166E-02 0.008064 0.258E-04 692.2814
175 -229.390995 0.198E-03 0.368842 0.165E-02 0.008065 0.257E-04 694.5521
177 -229.390990 0.196E-03 0.368823 0.164E-02 0.008065 0.255E-04 697.4225
181 -229.390982 0.194E-03 0.368718 0.162E-02 0.008064 0.251E-04 701.0686
182 -229.390980 0.193E-03 0.368715 0.161E-02 0.008064 0.250E-04 705.1579
186 -229.391005 0.188E-03 0.368912 0.158E-02 0.008067 0.243E-04 707.2567
188 -229.391007 0.187E-03 0.368860 0.157E-02 0.008069 0.241E-04 709.0480
190 -229.391017 0.185E-03 0.368896 0.156E-02 0.008071 0.239E-04 711.6977
191 -229.391007 0.184E-03 0.368794 0.155E-02 0.008070 0.238E-04 713.2653
192 -229.391019 0.183E-03 0.368858 0.154E-02 0.008072 0.237E-04 715.0452
193 -229.391003 0.183E-03 0.368698 0.154E-02 0.008070 0.237E-04 716.2531
194 -229.390993 0.183E-03 0.368634 0.154E-02 0.008069 0.236E-04 719.3647
197 -229.391008 0.179E-03 0.368744 0.152E-02 0.008071 0.231E-04 722.0604
198 -229.390999 0.179E-03 0.368664 0.151E-02 0.008069 0.230E-04 723.7215
201 -229.390976 0.177E-03 0.368457 0.149E-02 0.008067 0.227E-04 725.4303
203 -229.390964 0.175E-03 0.368336 0.148E-02 0.008065 0.225E-04 727.6802
205 -229.390956 0.174E-03 0.368273 0.148E-02 0.008064 0.224E-04 729.0578
207 -229.390959 0.174E-03 0.368280 0.147E-02 0.008065 0.224E-04 731.3040
209 -229.390977 0.173E-03 0.368475 0.147E-02 0.008066 0.223E-04 732.9256
212 -229.390986 0.172E-03 0.368524 0.145E-02 0.008068 0.221E-04 734.1786
213 -229.390987 0.171E-03 0.368517 0.145E-02 0.008068 0.220E-04 735.6502
214 -229.391003 0.171E-03 0.368660 0.145E-02 0.008070 0.220E-04 738.4176
216 -229.391022 0.170E-03 0.368835 0.144E-02 0.008072 0.218E-04 740.2434
217 -229.391013 0.169E-03 0.368760 0.143E-02 0.008071 0.218E-04 741.8162
218 -229.391016 0.169E-03 0.368785 0.143E-02 0.008072 0.217E-04 743.4325
220 -229.391021 0.167E-03 0.368860 0.142E-02 0.008072 0.215E-04 744.7663
221 -229.391001 0.166E-03 0.368717 0.140E-02 0.008069 0.214E-04 746.3952
223 -229.391020 0.165E-03 0.368856 0.140E-02 0.008072 0.213E-04 748.0704
224 -229.391006 0.165E-03 0.368746 0.140E-02 0.008070 0.212E-04 749.4887
226 -229.390993 0.164E-03 0.368623 0.139E-02 0.008068 0.211E-04 751.9657
228 -229.390997 0.163E-03 0.368618 0.138E-02 0.008070 0.210E-04 753.8496
229 -229.390998 0.162E-03 0.368635 0.137E-02 0.008070 0.209E-04 755.3547
230 -229.391000 0.161E-03 0.368628 0.136E-02 0.008070 0.208E-04 756.6019
231 -229.390993 0.161E-03 0.368563 0.136E-02 0.008069 0.208E-04 758.0024
232 -229.390993 0.160E-03 0.368538 0.135E-02 0.008069 0.207E-04 759.5508
234 -229.391003 0.159E-03 0.368605 0.135E-02 0.008071 0.206E-04 764.3095
241 -229.391019 0.155E-03 0.368732 0.131E-02 0.008073 0.201E-04 765.6631
242 -229.391017 0.155E-03 0.368733 0.131E-02 0.008072 0.200E-04 766.7469
244 -229.391001 0.154E-03 0.368603 0.130E-02 0.008070 0.199E-04 769.2245
247 -229.391010 0.153E-03 0.368633 0.129E-02 0.008072 0.198E-04 771.3137
248 -229.390996 0.153E-03 0.368518 0.129E-02 0.008070 0.197E-04 772.8600
250 -229.390996 0.152E-03 0.368492 0.128E-02 0.008071 0.196E-04 777.1908
254 -229.390989 0.148E-03 0.368422 0.125E-02 0.008070 0.190E-04 778.8252
257 -229.391032 0.149E-03 0.368725 0.125E-02 0.008076 0.192E-04 781.3327
258 -229.391044 0.148E-03 0.368783 0.125E-02 0.008079 0.193E-04 782.8723
259 -229.391037 0.148E-03 0.368713 0.125E-02 0.008078 0.192E-04 784.3520
260 -229.391036 0.147E-03 0.368689 0.124E-02 0.008078 0.191E-04 786.2697
263 -229.391032 0.147E-03 0.368677 0.123E-02 0.008077 0.191E-04 788.0547
264 -229.391015 0.147E-03 0.368528 0.124E-02 0.008075 0.191E-04 789.8231
266 -229.391010 0.147E-03 0.368450 0.124E-02 0.008075 0.191E-04 792.2296
268 -229.391009 0.146E-03 0.368460 0.123E-02 0.008075 0.189E-04 793.8567
270 -229.391021 0.145E-03 0.368581 0.122E-02 0.008076 0.188E-04 795.9084
272 -229.391043 0.145E-03 0.368756 0.122E-02 0.008079 0.188E-04 799.2616
275 -229.391051 0.144E-03 0.368816 0.121E-02 0.008080 0.186E-04 800.3246
276 -229.391045 0.143E-03 0.368769 0.120E-02 0.008079 0.186E-04 801.5186
277 -229.391044 0.143E-03 0.368748 0.120E-02 0.008079 0.185E-04 802.5386
279 -229.391054 0.140E-03 0.368881 0.118E-02 0.008079 0.182E-04 803.6089
280 -229.391049 0.140E-03 0.368828 0.117E-02 0.008079 0.181E-04 804.7296
281 -229.391041 0.139E-03 0.368760 0.117E-02 0.008078 0.181E-04 806.2257
284 -229.391042 0.138E-03 0.368735 0.116E-02 0.008078 0.180E-04 808.1899
287 -229.391026 0.137E-03 0.368631 0.115E-02 0.008076 0.179E-04 810.2320
289 -229.391016 0.137E-03 0.368530 0.115E-02 0.008075 0.178E-04 812.6646
292 -229.390996 0.136E-03 0.368377 0.114E-02 0.008073 0.177E-04 814.3944
293 -229.390995 0.135E-03 0.368364 0.114E-02 0.008072 0.176E-04 815.8070
294 -229.390985 0.135E-03 0.368275 0.114E-02 0.008071 0.176E-04 817.0324
297 -229.390990 0.134E-03 0.368356 0.113E-02 0.008071 0.174E-04 819.6470
299 -229.390967 0.134E-03 0.368156 0.113E-02 0.008069 0.174E-04 821.2411
302 -229.390962 0.134E-03 0.368125 0.113E-02 0.008068 0.174E-04 823.2463
305 -229.390963 0.133E-03 0.368146 0.112E-02 0.008068 0.172E-04 825.0725
306 -229.390965 0.132E-03 0.368170 0.111E-02 0.008069 0.172E-04 826.4298
307 -229.390965 0.132E-03 0.368185 0.111E-02 0.008068 0.171E-04 827.4426
308 -229.390956 0.132E-03 0.368099 0.111E-02 0.008067 0.171E-04 829.1890
310 -229.390951 0.131E-03 0.368071 0.110E-02 0.008067 0.170E-04 830.3723
311 -229.390952 0.131E-03 0.368071 0.110E-02 0.008067 0.170E-04 831.8080
312 -229.390953 0.130E-03 0.368074 0.110E-02 0.008067 0.169E-04 832.8620
316 -229.390963 0.130E-03 0.368213 0.110E-02 0.008067 0.168E-04 834.9743
317 -229.390974 0.130E-03 0.368312 0.110E-02 0.008069 0.168E-04 836.7679
320 -229.390965 0.130E-03 0.368232 0.109E-02 0.008068 0.168E-04 839.3573
322 -229.390976 0.126E-03 0.368298 0.107E-02 0.008069 0.162E-04 840.8676
325 -229.390976 0.125E-03 0.368307 0.106E-02 0.008069 0.161E-04 843.0539
328 -229.390978 0.124E-03 0.368321 0.105E-02 0.008070 0.159E-04 844.7374
329 -229.390971 0.124E-03 0.368243 0.105E-02 0.008069 0.159E-04 846.2270
331 -229.390965 0.123E-03 0.368202 0.105E-02 0.008068 0.158E-04 848.3508
335 -229.390964 0.123E-03 0.368154 0.104E-02 0.008068 0.158E-04 849.3734
337 -229.390959 0.123E-03 0.368099 0.104E-02 0.008068 0.158E-04 850.5851
339 -229.390942 0.123E-03 0.367943 0.104E-02 0.008066 0.157E-04 851.7847
342 -229.390928 0.122E-03 0.367822 0.104E-02 0.008064 0.157E-04 853.4978
343 -229.390931 0.122E-03 0.367839 0.104E-02 0.008065 0.156E-04 854.6641
346 -229.390915 0.119E-03 0.367730 0.102E-02 0.008063 0.151E-04 856.7656
348 -229.390908 0.118E-03 0.367681 0.101E-02 0.008062 0.151E-04 858.3626
350 -229.390916 0.118E-03 0.367727 0.101E-02 0.008063 0.150E-04 860.2011
354 -229.390934 0.117E-03 0.367919 0.100E-02 0.008065 0.149E-04 861.2255
356 -229.390932 0.117E-03 0.367899 0.999E-03 0.008064 0.149E-04 862.4484
357 -229.390928 0.116E-03 0.367858 0.997E-03 0.008064 0.148E-04 864.0456
359 -229.390933 0.116E-03 0.367884 0.992E-03 0.008065 0.148E-04 865.3768
361 -229.390929 0.115E-03 0.367859 0.987E-03 0.008064 0.147E-04 867.7813
363 -229.390920 0.115E-03 0.367770 0.988E-03 0.008063 0.147E-04 868.8803
367 -229.390954 0.113E-03 0.368026 0.969E-03 0.008068 0.144E-04 870.6491
369 -229.390958 0.114E-03 0.368079 0.976E-03 0.008068 0.145E-04 872.4287
371 -229.390957 0.114E-03 0.368044 0.972E-03 0.008068 0.145E-04 873.9342
372 -229.390946 0.114E-03 0.367946 0.974E-03 0.008067 0.145E-04 875.2495
374 -229.390947 0.113E-03 0.367965 0.969E-03 0.008067 0.144E-04 876.7026
378 -229.390956 0.112E-03 0.368057 0.963E-03 0.008068 0.143E-04 878.6852
380 -229.390962 0.112E-03 0.368100 0.958E-03 0.008068 0.142E-04 880.5802
382 -229.390946 0.112E-03 0.367970 0.957E-03 0.008067 0.142E-04 882.0011
384 -229.390958 0.112E-03 0.368066 0.960E-03 0.008068 0.142E-04 883.7291
387 -229.390948 0.112E-03 0.367965 0.957E-03 0.008067 0.142E-04 885.0829
388 -229.390949 0.111E-03 0.367958 0.954E-03 0.008067 0.142E-04 886.2175
392 -229.390943 0.112E-03 0.367879 0.955E-03 0.008067 0.142E-04 888.4568
394 -229.390935 0.111E-03 0.367803 0.952E-03 0.008066 0.141E-04 889.5644
395 -229.390932 0.111E-03 0.367785 0.949E-03 0.008066 0.141E-04 891.1528
398 -229.390901 0.112E-03 0.367545 0.955E-03 0.008061 0.142E-04 892.2725
401 -229.390905 0.111E-03 0.367555 0.949E-03 0.008062 0.141E-04 893.7038
403 -229.390895 0.111E-03 0.367476 0.946E-03 0.008061 0.141E-04 895.3824
405 -229.390890 0.110E-03 0.367442 0.943E-03 0.008060 0.140E-04 896.6459
406 -229.390891 0.110E-03 0.367457 0.941E-03 0.008060 0.140E-04 898.6143
409 -229.390897 0.109E-03 0.367513 0.935E-03 0.008061 0.139E-04 899.8227
412 -229.390894 0.109E-03 0.367480 0.929E-03 0.008061 0.138E-04 902.2648
418 -229.390901 0.108E-03 0.367478 0.922E-03 0.008063 0.138E-04 903.8646
421 -229.390912 0.108E-03 0.367585 0.922E-03 0.008064 0.137E-04 906.0828
423 -229.390905 0.107E-03 0.367518 0.919E-03 0.008063 0.137E-04 908.6202
429 -229.390898 0.105E-03 0.367483 0.897E-03 0.008062 0.133E-04 909.6712
430 -229.390906 0.105E-03 0.367550 0.898E-03 0.008063 0.133E-04 911.8953
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.062529814207849E-003
-------
.. >>>>> [ RES MEM : 3.891735 GB ] [ VIRT MEM : 14.023003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3638.523409 s ] [ CPU TIME: 210053.537553 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.881546 GB ] [ VIRT MEM : 14.012974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3638.540556 s ] [ CPU TIME: 210053.554574 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9300282878347756
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.33820053
# PT2 -0.05270218 0.00010470
# rPT2 -0.05228067 0.00010386
#
# E+PT2 -229.39090271 0.00010470
# E+rPT2 -229.39048120 0.00010386
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.463953754106436E-003
E = -229.338200531286
Variance = 0.367520862564180 +/- 8.962590779714536E-004
PT norm = 8.979159099942405E-002 +/- 7.414574051960197E-005
PT2 = -5.270218236527655E-002 +/- 1.046963741456505E-004
rPT2 = -5.228066792145314E-002 +/- 1.038590077987987E-004
E+PT2 = -229.390902713651 +/- 1.046963741456505E-004
E+rPT2 = -229.390481199208 +/- 1.038590077987987E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.165733912630
Vee = 238.505502902417
Vecp = 0.000000000000000E+000
T = 229.213800715719
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0604 -229.41161445
-0.0703 -229.40849778
-0.0811 -229.40922837
-0.0946 -229.40867699
-0.1113 -229.40827286
-0.1324 -229.40805551
-0.1585 -229.40764483
=========== ===================
* Number of unique alpha determinants 113437
* Number of unique beta determinants 113448
* Saved determinants 1310720
.. >>>>> [ RES MEM : 4.441044 GB ] [ VIRT MEM : 14.622692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3944.572411 s ] [ CPU TIME: 210943.213776 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) 2.431562129408121
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3382005313 0.003464 0.171E-02
1 -229.3482442981 0.003162 0.129E-03
2 -229.3484356364 0.003177 0.101E-04
3 -229.3484628135 0.003199 0.167E-05
4 -229.3484682467 0.003205 0.307E-06
5 -229.3484693576 0.003204 0.539E-07
6 -229.3484695604 0.003205 0.909E-08
7 -229.3484695937 0.003206 0.167E-08
8 -229.3484695994 0.003207 0.265E-09
9 -229.3484696003 0.003207 0.417E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.725838 GB ] [ VIRT MEM : 16.195473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6885.919317 s ] [ CPU TIME: 215122.621813 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.456272 GB ] [ VIRT MEM : 14.631496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6886.022081 s ] [ CPU TIME: 215135.773295 s ] <<<<< ..
* Energy of state 1 -229.3484696003163
* S^2 of state 1 0.3206696610845062E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.439629 GB ] [ VIRT MEM : 14.631496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6896.429363 s ] [ CPU TIME: 215353.473591 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.399773 GB ] [ VIRT MEM : 14.574490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6897.221294 s ] [ CPU TIME: 215426.783161 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.3484696003163
.. >>>>> [ RES MEM : 4.556671 GB ] [ VIRT MEM : 14.735458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6897.658846 s ] [ CPU TIME: 215477.857029 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.556755 GB ] [ VIRT MEM : 14.735458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6897.682565 s ] [ CPU TIME: 215477.880624 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 1423245
* Number of fragmented tasks 6933
* Number of threads for PT2 128
* Memory (Gb) 25.15940155036747
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.395851 0.109E-02 0.342171 0.103E-01 0.006982 0.142E-03 402.8304
4 -229.394929 0.123E-02 0.338040 0.803E-02 0.006808 0.214E-03 467.4216
5 -229.394902 0.932E-03 0.339317 0.626E-02 0.006783 0.163E-03 516.8463
6 -229.395089 0.764E-03 0.340402 0.492E-02 0.006816 0.136E-03 578.2445
7 -229.394951 0.659E-03 0.338388 0.469E-02 0.006817 0.116E-03 610.3386
8 -229.395428 0.764E-03 0.341932 0.561E-02 0.006879 0.119E-03 663.9081
9 -229.394997 0.802E-03 0.338104 0.622E-02 0.006829 0.116E-03 717.1583
10 -229.395520 0.920E-03 0.342547 0.758E-02 0.006900 0.127E-03 721.3212
11 -229.395392 0.838E-03 0.341525 0.689E-02 0.006883 0.116E-03 729.9647
12 -229.395208 0.779E-03 0.339179 0.662E-02 0.006872 0.106E-03 748.3465
13 -229.394953 0.760E-03 0.336360 0.667E-02 0.006851 0.100E-03 758.3463
14 -229.394903 0.709E-03 0.336008 0.624E-02 0.006842 0.931E-04 787.2004
15 -229.394784 0.669E-03 0.335439 0.582E-02 0.006818 0.897E-04 808.9816
16 -229.394656 0.638E-03 0.333920 0.561E-02 0.006810 0.844E-04 811.5814
17 -229.394760 0.608E-03 0.335256 0.542E-02 0.006815 0.798E-04 819.9978
18 -229.394382 0.689E-03 0.332164 0.599E-02 0.006766 0.899E-04 835.1468
19 -229.394289 0.658E-03 0.331748 0.568E-02 0.006748 0.869E-04 863.0988
20 -229.394352 0.627E-03 0.332292 0.542E-02 0.006755 0.824E-04 890.0976
21 -229.394368 0.596E-03 0.332730 0.517E-02 0.006753 0.783E-04 894.5471
22 -229.394132 0.618E-03 0.331100 0.521E-02 0.006716 0.831E-04 904.7617
23 -229.393962 0.615E-03 0.329583 0.521E-02 0.006695 0.821E-04 914.4203
24 -229.393924 0.590E-03 0.329105 0.501E-02 0.006692 0.786E-04 925.2329
25 -229.393906 0.566E-03 0.329370 0.482E-02 0.006685 0.754E-04 932.9136
26 -229.393926 0.544E-03 0.329055 0.464E-02 0.006695 0.731E-04 939.9927
27 -229.393797 0.539E-03 0.327595 0.472E-02 0.006685 0.712E-04 964.9605
28 -229.393837 0.521E-03 0.327304 0.456E-02 0.006701 0.705E-04 984.8374
29 -229.393836 0.508E-03 0.327186 0.445E-02 0.006702 0.679E-04 999.8502
30 -229.393679 0.515E-03 0.325336 0.459E-02 0.006693 0.660E-04 1020.7116
31 -229.393783 0.509E-03 0.326236 0.453E-02 0.006705 0.650E-04 1027.3952
32 -229.393674 0.494E-03 0.325185 0.437E-02 0.006694 0.634E-04 1042.1126
33 -229.393572 0.494E-03 0.324215 0.441E-02 0.006684 0.626E-04 1050.5387
34 -229.393447 0.489E-03 0.323056 0.434E-02 0.006669 0.621E-04 1065.8837
35 -229.393458 0.474E-03 0.322957 0.422E-02 0.006674 0.605E-04 1071.3659
36 -229.393431 0.462E-03 0.322775 0.410E-02 0.006670 0.589E-04 1078.7650
37 -229.393404 0.450E-03 0.322482 0.401E-02 0.006666 0.570E-04 1084.4854
38 -229.393370 0.440E-03 0.322162 0.392E-02 0.006662 0.556E-04 1090.4784
39 -229.393429 0.436E-03 0.322468 0.383E-02 0.006673 0.562E-04 1097.0612
40 -229.393440 0.425E-03 0.322358 0.373E-02 0.006677 0.549E-04 1104.1575
41 -229.393454 0.413E-03 0.322759 0.364E-02 0.006674 0.534E-04 1112.8254
42 -229.393503 0.406E-03 0.323116 0.357E-02 0.006681 0.526E-04 1121.5386
43 -229.393555 0.400E-03 0.323641 0.352E-02 0.006686 0.517E-04 1131.8962
44 -229.393597 0.393E-03 0.323952 0.345E-02 0.006692 0.508E-04 1134.1495
45 -229.393605 0.385E-03 0.324198 0.336E-02 0.006689 0.504E-04 1140.7005
46 -229.393713 0.389E-03 0.325036 0.339E-02 0.006704 0.504E-04 1141.8785
47 -229.393662 0.384E-03 0.324520 0.336E-02 0.006699 0.496E-04 1151.6694
48 -229.393627 0.377E-03 0.324186 0.330E-02 0.006695 0.487E-04 1155.1576
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312 -229.393192 0.138E-03 0.319989 0.119E-02 0.006645 0.177E-04 1867.2153
314 -229.393204 0.138E-03 0.320108 0.119E-02 0.006646 0.176E-04 1869.8232
316 -229.393201 0.136E-03 0.320155 0.118E-02 0.006645 0.173E-04 1873.0599
317 -229.393192 0.136E-03 0.320067 0.118E-02 0.006644 0.172E-04 1874.8477
319 -229.393176 0.135E-03 0.319925 0.117E-02 0.006642 0.172E-04 1876.9576
320 -229.393186 0.135E-03 0.320009 0.117E-02 0.006643 0.172E-04 1879.1629
322 -229.393178 0.134E-03 0.319933 0.117E-02 0.006643 0.171E-04 1882.4226
324 -229.393164 0.134E-03 0.319817 0.116E-02 0.006641 0.170E-04 1884.1588
325 -229.393168 0.134E-03 0.319859 0.116E-02 0.006641 0.170E-04 1885.9326
328 -229.393167 0.133E-03 0.319871 0.116E-02 0.006641 0.169E-04 1890.1796
329 -229.393154 0.134E-03 0.319769 0.116E-02 0.006639 0.170E-04 1891.8760
330 -229.393150 0.133E-03 0.319721 0.116E-02 0.006639 0.169E-04 1893.0026
331 -229.393163 0.134E-03 0.319808 0.116E-02 0.006641 0.170E-04 1895.9058
335 -229.393146 0.133E-03 0.319677 0.116E-02 0.006638 0.169E-04 1899.2465
340 -229.393127 0.132E-03 0.319529 0.115E-02 0.006636 0.166E-04 1904.1209
343 -229.393116 0.131E-03 0.319440 0.114E-02 0.006634 0.165E-04 1906.7433
346 -229.393131 0.130E-03 0.319552 0.113E-02 0.006636 0.165E-04 1911.4239
348 -229.393131 0.130E-03 0.319567 0.113E-02 0.006636 0.164E-04 1913.4819
349 -229.393137 0.130E-03 0.319620 0.113E-02 0.006637 0.163E-04 1914.7300
350 -229.393144 0.129E-03 0.319700 0.113E-02 0.006637 0.163E-04 1917.0307
351 -229.393141 0.129E-03 0.319667 0.112E-02 0.006637 0.163E-04 1918.0834
352 -229.393144 0.129E-03 0.319699 0.112E-02 0.006637 0.162E-04 1919.8012
355 -229.393152 0.128E-03 0.319765 0.111E-02 0.006638 0.161E-04 1921.2999
356 -229.393156 0.128E-03 0.319783 0.111E-02 0.006639 0.161E-04 1922.6683
357 -229.393165 0.128E-03 0.319871 0.111E-02 0.006640 0.161E-04 1925.8659
359 -229.393171 0.127E-03 0.319929 0.111E-02 0.006641 0.160E-04 1930.8382
361 -229.393166 0.126E-03 0.319853 0.110E-02 0.006640 0.159E-04 1932.9608
363 -229.393144 0.123E-03 0.319650 0.108E-02 0.006638 0.155E-04 1936.7301
367 -229.393152 0.124E-03 0.319720 0.108E-02 0.006639 0.156E-04 1938.7632
369 -229.393159 0.123E-03 0.319772 0.108E-02 0.006640 0.155E-04 1941.5934
371 -229.393154 0.123E-03 0.319746 0.107E-02 0.006639 0.154E-04 1944.7595
372 -229.393153 0.122E-03 0.319746 0.107E-02 0.006639 0.154E-04 1947.0472
373 -229.393143 0.122E-03 0.319668 0.107E-02 0.006638 0.154E-04 1948.4673
374 -229.393146 0.122E-03 0.319676 0.107E-02 0.006638 0.154E-04 1949.9498
377 -229.393148 0.121E-03 0.319649 0.106E-02 0.006639 0.153E-04 1952.9480
378 -229.393140 0.121E-03 0.319575 0.106E-02 0.006638 0.153E-04 1954.7026
379 -229.393132 0.121E-03 0.319511 0.106E-02 0.006637 0.153E-04 1956.6219
380 -229.393138 0.121E-03 0.319552 0.106E-02 0.006638 0.153E-04 1958.2624
382 -229.393134 0.121E-03 0.319529 0.105E-02 0.006638 0.152E-04 1960.4569
384 -229.393128 0.120E-03 0.319462 0.105E-02 0.006637 0.152E-04 1963.0317
385 -229.393132 0.120E-03 0.319491 0.105E-02 0.006638 0.151E-04 1964.9769
386 -229.393132 0.120E-03 0.319486 0.104E-02 0.006638 0.151E-04 1966.6455
387 -229.393145 0.120E-03 0.319607 0.105E-02 0.006639 0.151E-04 1968.8884
388 -229.393159 0.121E-03 0.319742 0.106E-02 0.006641 0.152E-04 1970.9474
389 -229.393151 0.121E-03 0.319675 0.105E-02 0.006640 0.152E-04 1972.8496
392 -229.393141 0.120E-03 0.319613 0.105E-02 0.006638 0.150E-04 1974.4980
393 -229.393135 0.120E-03 0.319553 0.105E-02 0.006637 0.150E-04 1976.2878
394 -229.393136 0.119E-03 0.319553 0.104E-02 0.006638 0.150E-04 1978.9901
395 -229.393127 0.119E-03 0.319488 0.104E-02 0.006636 0.150E-04 1980.8714
398 -229.393145 0.119E-03 0.319662 0.104E-02 0.006638 0.150E-04 1983.7212
401 -229.393147 0.119E-03 0.319688 0.104E-02 0.006639 0.149E-04 1985.4622
402 -229.393137 0.119E-03 0.319597 0.104E-02 0.006637 0.149E-04 1986.7979
403 -229.393137 0.118E-03 0.319586 0.104E-02 0.006638 0.148E-04 1989.5614
405 -229.393143 0.118E-03 0.319613 0.103E-02 0.006639 0.148E-04 1991.2651
406 -229.393146 0.118E-03 0.319631 0.103E-02 0.006639 0.148E-04 1993.2219
409 -229.393150 0.117E-03 0.319674 0.102E-02 0.006639 0.147E-04 1994.8847
410 -229.393150 0.117E-03 0.319681 0.102E-02 0.006639 0.146E-04 1996.5511
411 -229.393153 0.116E-03 0.319706 0.102E-02 0.006640 0.146E-04 1998.6097
413 -229.393170 0.116E-03 0.319865 0.102E-02 0.006642 0.146E-04 2000.5473
415 -229.393170 0.116E-03 0.319878 0.102E-02 0.006642 0.145E-04 2003.3166
418 -229.393176 0.116E-03 0.319907 0.101E-02 0.006642 0.145E-04 2005.2106
420 -229.393174 0.115E-03 0.319869 0.101E-02 0.006642 0.144E-04 2007.4886
421 -229.393176 0.115E-03 0.319892 0.101E-02 0.006643 0.144E-04 2009.6776
422 -229.393175 0.115E-03 0.319903 0.101E-02 0.006642 0.144E-04 2011.6254
423 -229.393174 0.115E-03 0.319888 0.101E-02 0.006642 0.144E-04 2013.9999
426 -229.393166 0.114E-03 0.319819 0.100E-02 0.006641 0.143E-04 2016.4660
428 -229.393170 0.114E-03 0.319841 0.995E-03 0.006642 0.142E-04 2018.6883
430 -229.393169 0.113E-03 0.319800 0.992E-03 0.006642 0.142E-04 2020.9593
431 -229.393172 0.113E-03 0.319829 0.990E-03 0.006642 0.141E-04 2022.4299
432 -229.393171 0.113E-03 0.319812 0.988E-03 0.006642 0.141E-04 2023.5368
433 -229.393171 0.113E-03 0.319827 0.986E-03 0.006642 0.141E-04 2025.1914
435 -229.393163 0.112E-03 0.319764 0.982E-03 0.006641 0.140E-04 2026.2649
437 -229.393160 0.112E-03 0.319735 0.980E-03 0.006641 0.140E-04 2027.6589
439 -229.393166 0.112E-03 0.319768 0.976E-03 0.006642 0.140E-04 2029.4736
440 -229.393173 0.112E-03 0.319836 0.976E-03 0.006643 0.140E-04 2031.8252
442 -229.393181 0.111E-03 0.319909 0.975E-03 0.006643 0.139E-04 2035.1326
444 -229.393178 0.111E-03 0.319878 0.971E-03 0.006643 0.139E-04 2036.6243
446 -229.393182 0.111E-03 0.319914 0.970E-03 0.006644 0.138E-04 2038.2618
450 -229.393201 0.110E-03 0.320082 0.969E-03 0.006646 0.138E-04 2040.8728
452 -229.393201 0.110E-03 0.320078 0.965E-03 0.006646 0.137E-04 2042.5414
453 -229.393196 0.110E-03 0.320035 0.964E-03 0.006645 0.137E-04 2044.4725
454 -229.393195 0.110E-03 0.320035 0.965E-03 0.006645 0.137E-04 2045.6063
455 -229.393190 0.110E-03 0.319995 0.964E-03 0.006644 0.137E-04 2048.1830
459 -229.393203 0.109E-03 0.320110 0.960E-03 0.006646 0.136E-04 2050.4422
461 -229.393197 0.109E-03 0.320062 0.958E-03 0.006645 0.136E-04 2051.4495
462 -229.393199 0.109E-03 0.320087 0.956E-03 0.006645 0.136E-04 2052.8026
463 -229.393209 0.109E-03 0.320162 0.957E-03 0.006647 0.136E-04 2054.4631
466 -229.393203 0.108E-03 0.320110 0.952E-03 0.006646 0.135E-04 2055.7698
467 -229.393193 0.109E-03 0.320026 0.954E-03 0.006645 0.135E-04 2057.4060
470 -229.393206 0.109E-03 0.320105 0.953E-03 0.006647 0.136E-04 2058.6114
472 -229.393210 0.108E-03 0.320168 0.950E-03 0.006647 0.135E-04 2059.7278
473 -229.393221 0.109E-03 0.320270 0.954E-03 0.006648 0.136E-04 2062.8053
475 -229.393215 0.109E-03 0.320213 0.953E-03 0.006648 0.136E-04 2064.1280
477 -229.393207 0.108E-03 0.320121 0.951E-03 0.006647 0.135E-04 2065.2387
479 -229.393204 0.108E-03 0.320105 0.948E-03 0.006646 0.135E-04 2067.4617
480 -229.393206 0.108E-03 0.320124 0.946E-03 0.006647 0.134E-04 2068.6490
481 -229.393198 0.108E-03 0.320051 0.947E-03 0.006646 0.134E-04 2070.1265
482 -229.393200 0.108E-03 0.320068 0.945E-03 0.006646 0.134E-04 2071.2986
484 -229.393207 0.107E-03 0.320141 0.943E-03 0.006647 0.134E-04 2074.5796
487 -229.393201 0.107E-03 0.320082 0.943E-03 0.006646 0.134E-04 2077.4621
489 -229.393202 0.107E-03 0.320115 0.943E-03 0.006646 0.134E-04 2079.3615
490 -229.393202 0.107E-03 0.320109 0.941E-03 0.006646 0.134E-04 2081.7201
492 -229.393201 0.107E-03 0.320100 0.939E-03 0.006646 0.133E-04 2083.6455
494 -229.393195 0.107E-03 0.320057 0.938E-03 0.006645 0.133E-04 2084.9233
495 -229.393189 0.107E-03 0.319994 0.938E-03 0.006644 0.133E-04 2087.1637
497 -229.393204 0.107E-03 0.320136 0.941E-03 0.006646 0.133E-04 2090.1633
502 -229.393197 0.106E-03 0.320056 0.933E-03 0.006645 0.132E-04 2092.3504
504 -229.393207 0.106E-03 0.320147 0.933E-03 0.006646 0.132E-04 2094.2940
507 -229.393212 0.106E-03 0.320198 0.936E-03 0.006647 0.132E-04 2096.8148
511 -229.393211 0.106E-03 0.320183 0.935E-03 0.006647 0.131E-04 2099.4535
513 -229.393219 0.106E-03 0.320256 0.933E-03 0.006648 0.131E-04 2100.8723
515 -229.393221 0.105E-03 0.320247 0.929E-03 0.006648 0.131E-04 2102.1153
518 -229.393218 0.105E-03 0.320217 0.924E-03 0.006648 0.130E-04 2104.0844
519 -229.393211 0.105E-03 0.320146 0.925E-03 0.006647 0.130E-04 2105.3492
521 -229.393211 0.105E-03 0.320124 0.922E-03 0.006648 0.130E-04 2106.5670
523 -229.393223 0.105E-03 0.320230 0.922E-03 0.006649 0.130E-04 2107.6207
525 -229.393219 0.104E-03 0.320196 0.921E-03 0.006649 0.129E-04 2109.5331
528 -229.393218 0.104E-03 0.320201 0.916E-03 0.006648 0.129E-04 2111.3347
530 -229.393216 0.103E-03 0.320196 0.913E-03 0.006648 0.128E-04 2113.3169
531 -229.393211 0.103E-03 0.320153 0.912E-03 0.006647 0.128E-04 2115.3469
534 -229.393204 0.103E-03 0.320096 0.908E-03 0.006647 0.128E-04 2118.8465
535 -229.393203 0.103E-03 0.320080 0.906E-03 0.006647 0.127E-04 2120.0393
539 -229.393219 0.101E-03 0.320173 0.892E-03 0.006649 0.125E-04 2122.7927
541 -229.393213 0.101E-03 0.320114 0.890E-03 0.006648 0.125E-04 2125.6713
544 -229.393215 0.100E-03 0.320133 0.886E-03 0.006649 0.124E-04 2128.5455
545 -229.393215 0.100E-03 0.320117 0.884E-03 0.006649 0.124E-04 2129.8198
548 -229.393232 0.100E-03 0.320269 0.886E-03 0.006651 0.124E-04 2131.7559
551 -229.393231 0.100E-03 0.320254 0.882E-03 0.006651 0.124E-04 2133.7339
553 -229.393233 0.996E-04 0.320268 0.879E-03 0.006651 0.123E-04 2135.4026
555 -229.393229 0.994E-04 0.320235 0.877E-03 0.006651 0.123E-04 2137.3404
557 -229.393239 0.996E-04 0.320329 0.880E-03 0.006652 0.123E-04 2138.7158
558 -229.393241 0.994E-04 0.320366 0.880E-03 0.006652 0.123E-04 2139.9948
559 -229.393240 0.992E-04 0.320364 0.878E-03 0.006652 0.123E-04 2141.3327
561 -229.393247 0.990E-04 0.320411 0.875E-03 0.006653 0.122E-04 2142.7800
563 -229.393253 0.989E-04 0.320450 0.875E-03 0.006653 0.122E-04 2145.0238
565 -229.393247 0.987E-04 0.320400 0.874E-03 0.006653 0.122E-04 2147.8235
567 -229.393250 0.984E-04 0.320405 0.871E-03 0.006653 0.122E-04 2149.4936
568 -229.393243 0.985E-04 0.320351 0.871E-03 0.006653 0.122E-04 2151.3495
570 -229.393255 0.988E-04 0.320457 0.874E-03 0.006654 0.122E-04 2153.4946
573 -229.393258 0.984E-04 0.320488 0.871E-03 0.006654 0.121E-04 2156.6889
576 -229.393245 0.982E-04 0.320365 0.869E-03 0.006653 0.121E-04 2158.4522
577 -229.393247 0.981E-04 0.320376 0.868E-03 0.006653 0.121E-04 2159.7073
579 -229.393247 0.978E-04 0.320373 0.866E-03 0.006653 0.121E-04 2163.0855
584 -229.393248 0.956E-04 0.320357 0.847E-03 0.006654 0.118E-04 2165.2654
587 -229.393252 0.954E-04 0.320397 0.845E-03 0.006654 0.118E-04 2167.3842
588 -229.393251 0.953E-04 0.320391 0.844E-03 0.006654 0.118E-04 2169.2023
591 -229.393253 0.949E-04 0.320436 0.841E-03 0.006654 0.117E-04 2171.1339
593 -229.393245 0.947E-04 0.320357 0.840E-03 0.006653 0.117E-04 2173.0858
595 -229.393244 0.946E-04 0.320349 0.839E-03 0.006653 0.117E-04 2174.2548
596 -229.393254 0.950E-04 0.320434 0.842E-03 0.006654 0.117E-04 2175.2604
599 -229.393258 0.953E-04 0.320497 0.847E-03 0.006654 0.117E-04 2176.4551
601 -229.393267 0.952E-04 0.320568 0.846E-03 0.006655 0.117E-04 2178.0246
602 -229.393267 0.951E-04 0.320556 0.844E-03 0.006656 0.117E-04 2179.5259
604 -229.393268 0.948E-04 0.320564 0.842E-03 0.006656 0.117E-04 2180.7696
606 -229.393267 0.946E-04 0.320556 0.840E-03 0.006656 0.116E-04 2182.6553
608 -229.393264 0.943E-04 0.320534 0.837E-03 0.006655 0.116E-04 2184.8127
611 -229.393263 0.941E-04 0.320506 0.835E-03 0.006655 0.116E-04 2187.3773
612 -229.393259 0.940E-04 0.320491 0.834E-03 0.006654 0.116E-04 2189.4215
616 -229.393254 0.940E-04 0.320427 0.834E-03 0.006654 0.116E-04 2192.0613
618 -229.393251 0.938E-04 0.320400 0.832E-03 0.006654 0.115E-04 2193.2056
619 -229.393256 0.937E-04 0.320442 0.832E-03 0.006654 0.115E-04 2194.6593
622 -229.393249 0.934E-04 0.320377 0.829E-03 0.006653 0.115E-04 2196.6671
624 -229.393248 0.931E-04 0.320373 0.826E-03 0.006653 0.115E-04 2198.1849
625 -229.393253 0.931E-04 0.320413 0.826E-03 0.006654 0.115E-04 2199.2136
626 -229.393258 0.931E-04 0.320445 0.825E-03 0.006655 0.115E-04 2200.4244
627 -229.393253 0.931E-04 0.320407 0.825E-03 0.006654 0.115E-04 2201.5950
630 -229.393252 0.927E-04 0.320403 0.821E-03 0.006654 0.114E-04 2203.7099
633 -229.393236 0.916E-04 0.320271 0.815E-03 0.006652 0.113E-04 2206.4369
637 -229.393238 0.912E-04 0.320299 0.812E-03 0.006652 0.112E-04 2207.6744
638 -229.393237 0.911E-04 0.320302 0.811E-03 0.006652 0.112E-04 2209.4148
640 -229.393242 0.911E-04 0.320375 0.813E-03 0.006652 0.112E-04 2211.8393
642 -229.393246 0.909E-04 0.320391 0.811E-03 0.006653 0.111E-04 2213.0201
645 -229.393244 0.907E-04 0.320376 0.809E-03 0.006653 0.111E-04 2214.5736
646 -229.393242 0.906E-04 0.320363 0.808E-03 0.006652 0.111E-04 2215.7853
648 -229.393237 0.904E-04 0.320328 0.806E-03 0.006651 0.111E-04 2217.0127
651 -229.393238 0.901E-04 0.320351 0.803E-03 0.006651 0.110E-04 2218.5697
653 -229.393234 0.899E-04 0.320325 0.801E-03 0.006651 0.110E-04 2219.9173
656 -229.393246 0.898E-04 0.320431 0.800E-03 0.006652 0.110E-04 2221.1396
657 -229.393242 0.898E-04 0.320394 0.800E-03 0.006652 0.110E-04 2222.4444
659 -229.393244 0.895E-04 0.320422 0.798E-03 0.006652 0.110E-04 2224.3433
660 -229.393251 0.897E-04 0.320475 0.798E-03 0.006653 0.110E-04 2226.5386
663 -229.393244 0.895E-04 0.320409 0.796E-03 0.006652 0.110E-04 2227.7353
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.652126326040044E-003
-------
.. >>>>> [ RES MEM : 3.827793 GB ] [ VIRT MEM : 13.975666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9132.634568 s ] [ CPU TIME: 499681.655590 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.827583 GB ] [ VIRT MEM : 13.976158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9132.664011 s ] [ CPU TIME: 499681.684885 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9406668142253181
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.34846960
# PT2 -0.04477412 0.00008949
# rPT2 -0.04447825 0.00008890
#
# E+PT2 -229.39324372 0.00008949
# E+rPT2 -229.39294785 0.00008890
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.206696610845062E-003
E = -229.348469600316
Variance = 0.320408649038533 +/- 7.962364099474356E-004
PT norm = 8.156056845093740E-002 +/- 6.741151567166720E-005
PT2 = -4.477412393359349E-002 +/- 8.948703929629760E-005
rPT2 = -4.447824900246802E-002 +/- 8.889569391056355E-005
E+PT2 = -229.393243724250 +/- 8.948703929629760E-005
E+rPT2 = -229.392947849319 +/- 8.889569391056355E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.165447713555
Vee = 238.477547739166
Vecp = 0.000000000000000E+000
T = 229.231200610865
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0523 -229.40700917
-0.0604 -229.40914418
-0.0703 -229.40831726
-0.0811 -229.40885061
-0.0946 -229.40857127
-0.1113 -229.40829679
-0.1324 -229.40812070
=========== ===================
* Number of unique alpha determinants 190949
* Number of unique beta determinants 190967
* Saved determinants 2621440
.. >>>>> [ RES MEM : 4.209259 GB ] [ VIRT MEM : 14.389130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10005.518918 s ] [ CPU TIME: 501270.419533 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) 4.674391746520996
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3484696003 0.003207 0.148E-02
1 -229.3575156678 0.002833 0.125E-03
2 -229.3576949435 0.002847 0.106E-04
3 -229.3577218924 0.002861 0.191E-05
4 -229.3577283105 0.002864 0.425E-06
5 -229.3577299609 0.002861 0.794E-07
6 -229.3577302607 0.002861 0.158E-07
7 -229.3577303209 0.002862 0.348E-08
8 -229.3577303337 0.002862 0.611E-09
9 -229.3577303360 0.002862 0.107E-09
10 -229.3577303364 0.002862 0.179E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.312420 GB ] [ VIRT MEM : 17.960579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19386.342661 s ] [ CPU TIME: 513108.217845 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.656204 GB ] [ VIRT MEM : 14.834103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19386.556799 s ] [ CPU TIME: 513127.504410 s ] <<<<< ..
* Energy of state 1 -229.3577303364207
* S^2 of state 1 0.2861871325737901E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.640705 GB ] [ VIRT MEM : 14.834103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19407.003393 s ] [ CPU TIME: 513341.134076 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.159164 GB ] [ VIRT MEM : 14.353104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19408.491025 s ] [ CPU TIME: 513449.596733 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.3577303364207
.. >>>>> [ RES MEM : 4.542419 GB ] [ VIRT MEM : 14.736977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19409.500608 s ] [ CPU TIME: 513545.846258 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.542419 GB ] [ VIRT MEM : 14.736977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19409.534923 s ] [ CPU TIME: 513545.880444 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
* Number of tasks 2821541
* Number of fragmented tasks 7429
* Number of threads for PT2 128
* Memory (Gb) 32.34714172001928
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.397137 0.160E-02 0.289996 0.164E-01 0.005669 0.149E-03 2034.1471
4 -229.396745 0.116E-02 0.286895 0.115E-01 0.005617 0.115E-03 2362.2550
5 -229.396809 0.871E-03 0.287230 0.865E-02 0.005626 0.887E-04 2649.6383
6 -229.396440 0.803E-03 0.283995 0.778E-02 0.005577 0.876E-04 2963.7250
7 -229.396675 0.716E-03 0.286664 0.712E-02 0.005600 0.774E-04 3168.8691
8 -229.396591 0.626E-03 0.285212 0.634E-02 0.005605 0.672E-04 3447.3088
9 -229.397505 0.110E-02 0.293688 0.104E-01 0.005703 0.118E-03 3663.3203
10 -229.397232 0.102E-02 0.291603 0.954E-02 0.005662 0.113E-03 3707.2238
11 -229.397035 0.942E-03 0.289343 0.896E-02 0.005652 0.102E-03 3750.8677
12 -229.397034 0.860E-03 0.289909 0.822E-02 0.005644 0.927E-04 3863.8929
13 -229.396742 0.839E-03 0.287107 0.801E-02 0.005614 0.904E-04 3913.5970
14 -229.396627 0.782E-03 0.285772 0.749E-02 0.005605 0.841E-04 4034.5916
15 -229.396637 0.729E-03 0.286103 0.697E-02 0.005604 0.785E-04 4125.4500
16 -229.396467 0.702E-03 0.284958 0.660E-02 0.005577 0.782E-04 4144.9901
17 -229.396577 0.668E-03 0.285849 0.626E-02 0.005590 0.745E-04 4179.1463
18 -229.396559 0.627E-03 0.286208 0.589E-02 0.005579 0.706E-04 4257.5983
19 -229.396368 0.624E-03 0.284468 0.584E-02 0.005558 0.702E-04 4400.0492
20 -229.396418 0.589E-03 0.285022 0.555E-02 0.005561 0.662E-04 4544.9447
21 -229.396357 0.563E-03 0.284910 0.527E-02 0.005547 0.647E-04 4566.3727
22 -229.396271 0.544E-03 0.285054 0.503E-02 0.005526 0.651E-04 4612.6718
23 -229.396427 0.543E-03 0.286688 0.508E-02 0.005542 0.643E-04 4650.7745
24 -229.396644 0.555E-03 0.287996 0.499E-02 0.005579 0.703E-04 4709.9301
25 -229.396626 0.533E-03 0.287824 0.479E-02 0.005576 0.675E-04 4748.7008
26 -229.396502 0.527E-03 0.286809 0.471E-02 0.005562 0.662E-04 4778.9113
27 -229.396448 0.508E-03 0.286235 0.457E-02 0.005560 0.633E-04 4921.1566
28 -229.396420 0.491E-03 0.285864 0.441E-02 0.005558 0.610E-04 5007.1556
29 -229.396444 0.472E-03 0.286137 0.425E-02 0.005561 0.587E-04 5066.1427
30 -229.396417 0.456E-03 0.285675 0.408E-02 0.005561 0.567E-04 5187.4064
31 -229.396325 0.449E-03 0.284717 0.405E-02 0.005553 0.555E-04 5220.4912
32 -229.396246 0.441E-03 0.283894 0.397E-02 0.005546 0.546E-04 5303.9499
33 -229.396263 0.427E-03 0.284071 0.384E-02 0.005549 0.532E-04 5345.7737
34 -229.396141 0.432E-03 0.283155 0.384E-02 0.005531 0.545E-04 5400.8952
35 -229.396271 0.437E-03 0.284314 0.387E-02 0.005546 0.550E-04 5440.3328
36 -229.396255 0.425E-03 0.284275 0.376E-02 0.005543 0.536E-04 5483.1745
37 -229.396160 0.424E-03 0.283409 0.376E-02 0.005532 0.530E-04 5511.6899
38 -229.396080 0.420E-03 0.282542 0.377E-02 0.005524 0.521E-04 5527.8884
39 -229.396106 0.411E-03 0.282759 0.367E-02 0.005527 0.511E-04 5554.8217
40 -229.396004 0.413E-03 0.281875 0.368E-02 0.005515 0.513E-04 5584.3803
41 -229.396077 0.409E-03 0.282570 0.367E-02 0.005523 0.503E-04 5631.8846
42 -229.396042 0.401E-03 0.282378 0.358E-02 0.005517 0.495E-04 5668.0227
43 -229.395917 0.411E-03 0.281170 0.370E-02 0.005504 0.500E-04 5715.8248
44 -229.395865 0.405E-03 0.280911 0.364E-02 0.005495 0.496E-04 5724.9761
45 -229.395822 0.398E-03 0.280578 0.357E-02 0.005489 0.489E-04 5750.8774
46 -229.395718 0.403E-03 0.279543 0.364E-02 0.005478 0.489E-04 5758.7442
47 -229.395803 0.402E-03 0.280462 0.367E-02 0.005487 0.483E-04 5801.9556
48 -229.395826 0.394E-03 0.280583 0.359E-02 0.005491 0.474E-04 5818.4457
49 -229.395878 0.389E-03 0.281132 0.356E-02 0.005496 0.467E-04 5843.5880
50 -229.395857 0.382E-03 0.280884 0.350E-02 0.005494 0.460E-04 5875.2264
51 -229.395811 0.378E-03 0.280539 0.344E-02 0.005487 0.456E-04 5900.6111
52 -229.395730 0.380E-03 0.279813 0.346E-02 0.005479 0.456E-04 5926.9341
53 -229.395688 0.375E-03 0.279504 0.341E-02 0.005473 0.452E-04 5941.1096
54 -229.395696 0.368E-03 0.279518 0.334E-02 0.005474 0.444E-04 5968.8449
55 -229.395645 0.365E-03 0.279027 0.332E-02 0.005469 0.440E-04 5995.7362
56 -229.395661 0.359E-03 0.279501 0.329E-02 0.005467 0.432E-04 6002.8385
57 -229.395735 0.360E-03 0.279972 0.327E-02 0.005479 0.441E-04 6009.8060
58 -229.395721 0.353E-03 0.279853 0.320E-02 0.005477 0.432E-04 6038.7407
59 -229.395771 0.351E-03 0.280262 0.317E-02 0.005483 0.429E-04 6045.3997
60 -229.395823 0.349E-03 0.280681 0.315E-02 0.005490 0.427E-04 6065.0187
61 -229.395926 0.356E-03 0.281492 0.319E-02 0.005503 0.435E-04 6080.9409
62 -229.396000 0.358E-03 0.282198 0.322E-02 0.005511 0.435E-04 6099.9226
63 -229.396055 0.357E-03 0.282740 0.322E-02 0.005516 0.432E-04 6136.1858
64 -229.396023 0.354E-03 0.282509 0.318E-02 0.005512 0.429E-04 6140.0397
65 -229.395991 0.350E-03 0.282237 0.315E-02 0.005508 0.424E-04 6150.6970
67 -229.395924 0.344E-03 0.281625 0.309E-02 0.005501 0.417E-04 6170.0309
68 -229.395917 0.339E-03 0.281529 0.305E-02 0.005500 0.411E-04 6192.8924
69 -229.395917 0.334E-03 0.281473 0.300E-02 0.005501 0.405E-04 6221.5847
71 -229.395944 0.332E-03 0.281637 0.299E-02 0.005505 0.401E-04 6256.9293
72 -229.395936 0.328E-03 0.281524 0.295E-02 0.005505 0.395E-04 6265.0221
73 -229.395972 0.325E-03 0.281695 0.291E-02 0.005511 0.395E-04 6274.5147
74 -229.395936 0.323E-03 0.281457 0.288E-02 0.005505 0.394E-04 6313.7540
75 -229.395913 0.322E-03 0.281191 0.287E-02 0.005504 0.391E-04 6328.4630
76 -229.395908 0.317E-03 0.281131 0.284E-02 0.005504 0.386E-04 6342.1219
77 -229.395913 0.313E-03 0.281247 0.280E-02 0.005504 0.381E-04 6379.6736
78 -229.395995 0.320E-03 0.281834 0.283E-02 0.005515 0.393E-04 6400.1962
79 -229.395952 0.319E-03 0.281495 0.281E-02 0.005509 0.392E-04 6407.7700
80 -229.395957 0.315E-03 0.281533 0.278E-02 0.005510 0.388E-04 6440.3387
81 -229.395969 0.311E-03 0.281721 0.275E-02 0.005510 0.383E-04 6452.6332
82 -229.395941 0.306E-03 0.281404 0.271E-02 0.005507 0.376E-04 6477.6387
83 -229.395952 0.302E-03 0.281416 0.268E-02 0.005510 0.372E-04 6478.6624
84 -229.396002 0.303E-03 0.281828 0.268E-02 0.005516 0.373E-04 6506.0998
85 -229.396015 0.300E-03 0.281946 0.265E-02 0.005517 0.368E-04 6525.5079
86 -229.396008 0.297E-03 0.281861 0.262E-02 0.005516 0.365E-04 6551.7520
87 -229.396023 0.294E-03 0.281996 0.260E-02 0.005518 0.362E-04 6579.4318
88 -229.396016 0.290E-03 0.281981 0.257E-02 0.005516 0.358E-04 6581.0704
89 -229.396039 0.288E-03 0.282176 0.254E-02 0.005519 0.355E-04 6606.0106
90 -229.396052 0.285E-03 0.282332 0.252E-02 0.005520 0.351E-04 6607.3889
91 -229.396077 0.283E-03 0.282506 0.250E-02 0.005523 0.349E-04 6643.8141
92 -229.396076 0.280E-03 0.282595 0.247E-02 0.005522 0.345E-04 6664.8510
93 -229.396141 0.280E-03 0.283222 0.248E-02 0.005530 0.346E-04 6683.6581
94 -229.396138 0.277E-03 0.283229 0.245E-02 0.005529 0.343E-04 6691.3992
95 -229.396141 0.274E-03 0.283135 0.243E-02 0.005531 0.340E-04 6700.1962
96 -229.396114 0.273E-03 0.282914 0.241E-02 0.005527 0.338E-04 6722.7229
97 -229.396115 0.270E-03 0.283043 0.239E-02 0.005526 0.335E-04 6751.3793
98 -229.396103 0.268E-03 0.282930 0.237E-02 0.005525 0.331E-04 6761.9750
100 -229.396067 0.264E-03 0.282560 0.234E-02 0.005521 0.326E-04 6777.3624
101 -229.396078 0.262E-03 0.282780 0.233E-02 0.005521 0.323E-04 6790.2076
103 -229.396091 0.257E-03 0.282837 0.229E-02 0.005523 0.318E-04 6820.6433
104 -229.396094 0.255E-03 0.282814 0.226E-02 0.005524 0.315E-04 6851.5253
105 -229.396080 0.253E-03 0.282723 0.224E-02 0.005522 0.313E-04 6877.9063
106 -229.396087 0.250E-03 0.282709 0.222E-02 0.005524 0.311E-04 6879.4639
107 -229.396082 0.248E-03 0.282595 0.220E-02 0.005524 0.308E-04 6890.5078
108 -229.396116 0.248E-03 0.282756 0.219E-02 0.005530 0.311E-04 6893.5330
109 -229.396090 0.247E-03 0.282562 0.218E-02 0.005527 0.311E-04 6906.5050
110 -229.396138 0.250E-03 0.283025 0.221E-02 0.005532 0.313E-04 6920.2558
111 -229.396150 0.248E-03 0.283172 0.219E-02 0.005533 0.310E-04 6945.2063
112 -229.396198 0.250E-03 0.283596 0.221E-02 0.005538 0.312E-04 6951.8666
113 -229.396208 0.248E-03 0.283781 0.219E-02 0.005538 0.309E-04 6979.4424
114 -229.396190 0.246E-03 0.283674 0.218E-02 0.005535 0.308E-04 7002.0436
115 -229.396194 0.244E-03 0.283758 0.216E-02 0.005535 0.306E-04 7020.1933
116 -229.396213 0.243E-03 0.283929 0.215E-02 0.005537 0.304E-04 7022.8308
117 -229.396230 0.241E-03 0.284061 0.213E-02 0.005540 0.302E-04 7032.2574
118 -229.396250 0.240E-03 0.284284 0.213E-02 0.005541 0.300E-04 7038.4713
119 -229.396236 0.239E-03 0.284112 0.212E-02 0.005540 0.297E-04 7049.3294
120 -229.396254 0.237E-03 0.284247 0.210E-02 0.005542 0.296E-04 7080.0138
122 -229.396202 0.236E-03 0.283787 0.210E-02 0.005536 0.294E-04 7096.5287
123 -229.396199 0.234E-03 0.283764 0.208E-02 0.005536 0.292E-04 7127.8806
124 -229.396199 0.232E-03 0.283712 0.206E-02 0.005536 0.289E-04 7159.8773
125 -229.396203 0.230E-03 0.283690 0.204E-02 0.005538 0.287E-04 7191.2390
126 -229.396218 0.229E-03 0.283778 0.203E-02 0.005540 0.286E-04 7219.2034
127 -229.396171 0.232E-03 0.283377 0.205E-02 0.005535 0.289E-04 7222.4673
128 -229.396142 0.232E-03 0.283117 0.205E-02 0.005531 0.289E-04 7250.9147
129 -229.396167 0.232E-03 0.283432 0.206E-02 0.005533 0.287E-04 7261.2936
131 -229.396145 0.228E-03 0.283176 0.203E-02 0.005531 0.283E-04 7286.0629
132 -229.396170 0.228E-03 0.283433 0.203E-02 0.005534 0.282E-04 7290.2806
133 -229.396175 0.226E-03 0.283437 0.202E-02 0.005535 0.280E-04 7295.9853
134 -229.396201 0.226E-03 0.283662 0.202E-02 0.005538 0.280E-04 7311.3450
135 -229.396179 0.225E-03 0.283490 0.201E-02 0.005535 0.279E-04 7324.6372
136 -229.396155 0.225E-03 0.283273 0.201E-02 0.005532 0.279E-04 7341.6267
137 -229.396160 0.223E-03 0.283322 0.199E-02 0.005532 0.277E-04 7369.6469
138 -229.396148 0.221E-03 0.283140 0.197E-02 0.005532 0.274E-04 7392.9827
139 -229.396129 0.221E-03 0.282979 0.197E-02 0.005530 0.273E-04 7401.1569
140 -229.396152 0.220E-03 0.283158 0.196E-02 0.005533 0.272E-04 7406.7112
141 -229.396147 0.219E-03 0.283124 0.195E-02 0.005532 0.271E-04 7421.2818
142 -229.396157 0.217E-03 0.283210 0.193E-02 0.005533 0.269E-04 7438.5469
143 -229.396125 0.218E-03 0.282937 0.194E-02 0.005529 0.270E-04 7466.5747
144 -229.396124 0.216E-03 0.282909 0.193E-02 0.005529 0.268E-04 7480.6731
145 -229.396138 0.215E-03 0.282976 0.191E-02 0.005532 0.267E-04 7485.5363
146 -229.396129 0.214E-03 0.282909 0.190E-02 0.005530 0.266E-04 7505.2850
147 -229.396112 0.214E-03 0.282796 0.190E-02 0.005528 0.266E-04 7535.0097
148 -229.396103 0.213E-03 0.282701 0.189E-02 0.005527 0.265E-04 7539.3964
149 -229.396094 0.212E-03 0.282656 0.188E-02 0.005525 0.264E-04 7563.1842
151 -229.396065 0.210E-03 0.282396 0.186E-02 0.005522 0.262E-04 7582.8276
152 -229.396062 0.209E-03 0.282324 0.185E-02 0.005522 0.260E-04 7609.9269
153 -229.396048 0.208E-03 0.282191 0.184E-02 0.005520 0.259E-04 7637.4639
154 -229.396031 0.207E-03 0.282022 0.184E-02 0.005519 0.257E-04 7654.7050
155 -229.396016 0.206E-03 0.281894 0.183E-02 0.005517 0.257E-04 7680.7004
156 -229.396014 0.206E-03 0.281875 0.183E-02 0.005516 0.255E-04 7696.0854
157 -229.396019 0.204E-03 0.281932 0.182E-02 0.005517 0.254E-04 7711.9131
158 -229.396013 0.203E-03 0.281901 0.181E-02 0.005516 0.252E-04 7718.0767
159 -229.396028 0.202E-03 0.282030 0.180E-02 0.005518 0.252E-04 7737.7751
160 -229.396008 0.202E-03 0.281846 0.180E-02 0.005516 0.251E-04 7756.2463
161 -229.396022 0.201E-03 0.281979 0.179E-02 0.005517 0.250E-04 7759.5623
162 -229.396020 0.200E-03 0.281960 0.178E-02 0.005517 0.249E-04 7768.2811
163 -229.396018 0.199E-03 0.281957 0.177E-02 0.005516 0.247E-04 7796.8018
165 -229.396023 0.195E-03 0.281951 0.173E-02 0.005518 0.243E-04 7821.5774
167 -229.395993 0.195E-03 0.281706 0.173E-02 0.005514 0.243E-04 7836.2590
168 -229.395984 0.194E-03 0.281610 0.172E-02 0.005513 0.242E-04 7850.5002
169 -229.395973 0.193E-03 0.281499 0.172E-02 0.005512 0.240E-04 7872.0051
170 -229.395985 0.192E-03 0.281609 0.171E-02 0.005514 0.239E-04 7897.0503
171 -229.395985 0.191E-03 0.281566 0.170E-02 0.005514 0.238E-04 7922.6039
172 -229.395994 0.190E-03 0.281679 0.170E-02 0.005515 0.237E-04 7945.0322
173 -229.395992 0.189E-03 0.281702 0.169E-02 0.005514 0.235E-04 7951.3033
174 -229.395989 0.188E-03 0.281706 0.168E-02 0.005513 0.234E-04 7968.4570
175 -229.395988 0.188E-03 0.281661 0.167E-02 0.005514 0.235E-04 7994.6367
176 -229.395979 0.187E-03 0.281585 0.166E-02 0.005512 0.234E-04 8009.2193
177 -229.395981 0.186E-03 0.281561 0.165E-02 0.005514 0.233E-04 8023.6008
179 -229.395960 0.185E-03 0.281355 0.164E-02 0.005511 0.231E-04 8029.5298
180 -229.395946 0.184E-03 0.281205 0.163E-02 0.005510 0.230E-04 8033.1341
181 -229.395925 0.184E-03 0.281011 0.164E-02 0.005508 0.230E-04 8059.3619
182 -229.395923 0.183E-03 0.280950 0.163E-02 0.005508 0.229E-04 8083.7898
183 -229.395938 0.183E-03 0.281091 0.163E-02 0.005510 0.228E-04 8084.9885
184 -229.395928 0.183E-03 0.280983 0.163E-02 0.005509 0.228E-04 8089.9947
185 -229.395929 0.182E-03 0.281003 0.162E-02 0.005509 0.227E-04 8097.3105
186 -229.395922 0.181E-03 0.280965 0.161E-02 0.005508 0.226E-04 8114.3820
187 -229.395931 0.180E-03 0.281036 0.160E-02 0.005509 0.225E-04 8123.9493
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688 -229.396022 0.945E-04 0.281891 0.856E-03 0.005518 0.114E-04 11193.2570
689 -229.396018 0.945E-04 0.281862 0.855E-03 0.005517 0.114E-04 11201.5238
693 -229.396015 0.940E-04 0.281845 0.851E-03 0.005517 0.114E-04 11204.5004
694 -229.396016 0.939E-04 0.281858 0.850E-03 0.005517 0.113E-04 11207.3086
695 -229.396014 0.938E-04 0.281845 0.849E-03 0.005516 0.113E-04 11210.3441
696 -229.396010 0.937E-04 0.281821 0.848E-03 0.005516 0.113E-04 11217.0784
698 -229.396009 0.937E-04 0.281828 0.848E-03 0.005516 0.113E-04 11218.9234
699 -229.396012 0.936E-04 0.281851 0.847E-03 0.005516 0.113E-04 11220.3583
700 -229.396017 0.936E-04 0.281896 0.847E-03 0.005516 0.113E-04 11233.1198
705 -229.396007 0.933E-04 0.281798 0.845E-03 0.005515 0.113E-04 11235.1308
706 -229.396008 0.932E-04 0.281809 0.844E-03 0.005516 0.113E-04 11238.8037
707 -229.396009 0.931E-04 0.281805 0.842E-03 0.005516 0.112E-04 11245.4768
709 -229.396005 0.929E-04 0.281765 0.840E-03 0.005515 0.112E-04 11249.2185
710 -229.396008 0.928E-04 0.281788 0.840E-03 0.005516 0.112E-04 11259.9711
713 -229.395998 0.926E-04 0.281699 0.838E-03 0.005515 0.112E-04 11266.5649
714 -229.396000 0.925E-04 0.281709 0.837E-03 0.005515 0.112E-04 11269.2893
715 -229.396001 0.924E-04 0.281726 0.836E-03 0.005515 0.112E-04 11273.6235
717 -229.396007 0.927E-04 0.281793 0.840E-03 0.005516 0.112E-04 11277.0599
718 -229.396010 0.926E-04 0.281806 0.839E-03 0.005516 0.112E-04 11288.6729
720 -229.396015 0.924E-04 0.281847 0.837E-03 0.005517 0.111E-04 11293.3915
721 -229.396007 0.926E-04 0.281779 0.839E-03 0.005516 0.112E-04 11294.7913
722 -229.395999 0.929E-04 0.281708 0.841E-03 0.005515 0.112E-04 11297.2137
723 -229.395995 0.928E-04 0.281669 0.840E-03 0.005514 0.112E-04 11301.9258
725 -229.395991 0.928E-04 0.281636 0.840E-03 0.005514 0.112E-04 11305.7804
726 -229.395995 0.928E-04 0.281672 0.839E-03 0.005514 0.112E-04 11309.7917
728 -229.395994 0.926E-04 0.281655 0.838E-03 0.005514 0.112E-04 11316.5421
732 -229.395996 0.922E-04 0.281676 0.835E-03 0.005514 0.111E-04 11318.6499
733 -229.395993 0.921E-04 0.281653 0.834E-03 0.005514 0.111E-04 11320.2025
734 -229.396000 0.922E-04 0.281702 0.834E-03 0.005515 0.111E-04 11326.1967
735 -229.396000 0.921E-04 0.281699 0.833E-03 0.005515 0.111E-04 11331.1219
736 -229.396005 0.921E-04 0.281734 0.833E-03 0.005516 0.111E-04 11332.2388
737 -229.396004 0.920E-04 0.281717 0.832E-03 0.005516 0.111E-04 11334.2734
738 -229.396007 0.919E-04 0.281741 0.831E-03 0.005516 0.111E-04 11339.0963
739 -229.396007 0.917E-04 0.281735 0.830E-03 0.005516 0.111E-04 11345.4977
741 -229.396003 0.916E-04 0.281689 0.829E-03 0.005516 0.111E-04 11351.5061
742 -229.396006 0.916E-04 0.281723 0.829E-03 0.005516 0.110E-04 11358.5440
744 -229.396007 0.913E-04 0.281735 0.826E-03 0.005516 0.110E-04 11363.2860
746 -229.395999 0.913E-04 0.281665 0.826E-03 0.005515 0.110E-04 11373.4709
747 -229.395999 0.912E-04 0.281665 0.825E-03 0.005515 0.110E-04 11378.7883
748 -229.395999 0.911E-04 0.281656 0.824E-03 0.005515 0.110E-04 11382.9546
749 -229.396005 0.911E-04 0.281716 0.825E-03 0.005516 0.110E-04 11387.4494
752 -229.396034 0.896E-04 0.281952 0.813E-03 0.005520 0.108E-04 11390.2775
753 -229.396032 0.896E-04 0.281925 0.812E-03 0.005519 0.108E-04 11392.6512
755 -229.396033 0.893E-04 0.281926 0.810E-03 0.005519 0.108E-04 11395.6774
756 -229.396032 0.892E-04 0.281919 0.809E-03 0.005519 0.108E-04 11401.2102
758 -229.396030 0.890E-04 0.281903 0.807E-03 0.005519 0.107E-04 11404.5513
759 -229.396029 0.889E-04 0.281893 0.806E-03 0.005519 0.107E-04 11405.6540
760 -229.396026 0.888E-04 0.281872 0.805E-03 0.005519 0.107E-04 11415.1789
762 -229.396023 0.886E-04 0.281847 0.803E-03 0.005518 0.107E-04 11416.6077
763 -229.396026 0.886E-04 0.281871 0.802E-03 0.005519 0.107E-04 11419.0058
764 -229.396024 0.885E-04 0.281859 0.801E-03 0.005518 0.107E-04 11422.7458
765 -229.396028 0.884E-04 0.281898 0.801E-03 0.005519 0.107E-04 11423.8674
766 -229.396031 0.884E-04 0.281927 0.801E-03 0.005519 0.107E-04 11429.4808
768 -229.396031 0.882E-04 0.281920 0.799E-03 0.005519 0.106E-04 11434.5779
769 -229.396032 0.881E-04 0.281931 0.798E-03 0.005519 0.106E-04 11444.0041
770 -229.396031 0.880E-04 0.281926 0.797E-03 0.005519 0.106E-04 11445.4215
772 -229.396036 0.878E-04 0.281975 0.796E-03 0.005520 0.106E-04 11452.8465
773 -229.396034 0.878E-04 0.281961 0.795E-03 0.005519 0.106E-04 11458.0833
775 -229.396038 0.876E-04 0.281977 0.794E-03 0.005520 0.106E-04 11461.6857
776 -229.396036 0.875E-04 0.281963 0.793E-03 0.005520 0.106E-04 11463.9525
777 -229.396044 0.877E-04 0.282026 0.794E-03 0.005521 0.106E-04 11465.3653
778 -229.396045 0.876E-04 0.282024 0.793E-03 0.005521 0.106E-04 11472.8906
781 -229.396050 0.874E-04 0.282085 0.791E-03 0.005522 0.106E-04 11475.7571
782 -229.396052 0.873E-04 0.282094 0.790E-03 0.005522 0.105E-04 11478.0570
783 -229.396053 0.872E-04 0.282104 0.789E-03 0.005522 0.105E-04 11479.7596
784 -229.396055 0.871E-04 0.282124 0.788E-03 0.005522 0.105E-04 11486.8731
786 -229.396045 0.872E-04 0.282032 0.789E-03 0.005521 0.105E-04 11489.9098
787 -229.396044 0.871E-04 0.282025 0.788E-03 0.005521 0.105E-04 11491.6918
788 -229.396041 0.871E-04 0.281992 0.788E-03 0.005521 0.105E-04 11493.6801
789 -229.396040 0.869E-04 0.281990 0.787E-03 0.005521 0.105E-04 11501.3119
793 -229.396038 0.866E-04 0.281961 0.784E-03 0.005520 0.105E-04 11505.0640
794 -229.396035 0.865E-04 0.281929 0.784E-03 0.005520 0.105E-04 11508.4135
795 -229.396039 0.866E-04 0.281964 0.784E-03 0.005521 0.105E-04 11514.2561
797 -229.396045 0.865E-04 0.282021 0.783E-03 0.005521 0.105E-04 11515.5587
798 -229.396046 0.864E-04 0.282030 0.782E-03 0.005521 0.104E-04 11517.7659
799 -229.396046 0.863E-04 0.282027 0.781E-03 0.005521 0.104E-04 11526.7445
800 -229.396044 0.862E-04 0.282008 0.780E-03 0.005521 0.104E-04 11529.4659
801 -229.396044 0.861E-04 0.282011 0.779E-03 0.005521 0.104E-04 11533.2185
802 -229.396039 0.861E-04 0.281968 0.779E-03 0.005520 0.104E-04 11534.2909
803 -229.396035 0.861E-04 0.281936 0.779E-03 0.005520 0.104E-04 11543.2600
805 -229.396036 0.859E-04 0.281949 0.778E-03 0.005520 0.104E-04 11545.5309
806 -229.396031 0.860E-04 0.281904 0.778E-03 0.005519 0.104E-04 11547.1940
807 -229.396029 0.859E-04 0.281889 0.777E-03 0.005519 0.104E-04 11549.2828
808 -229.396032 0.858E-04 0.281918 0.777E-03 0.005520 0.104E-04 11557.7938
810 -229.396035 0.856E-04 0.281957 0.775E-03 0.005520 0.104E-04 11559.2314
811 -229.396035 0.855E-04 0.281953 0.774E-03 0.005520 0.103E-04 11560.7033
812 -229.396029 0.856E-04 0.281902 0.775E-03 0.005519 0.104E-04 11561.9027
813 -229.396030 0.855E-04 0.281904 0.774E-03 0.005519 0.103E-04 11564.5157
814 -229.396026 0.855E-04 0.281873 0.774E-03 0.005519 0.103E-04 11566.2379
815 -229.396028 0.854E-04 0.281883 0.773E-03 0.005519 0.103E-04 11572.0324
817 -229.396033 0.854E-04 0.281917 0.772E-03 0.005520 0.103E-04 11576.0451
819 -229.396031 0.852E-04 0.281891 0.771E-03 0.005519 0.103E-04 11581.0511
820 -229.396029 0.851E-04 0.281874 0.770E-03 0.005519 0.103E-04 11585.4482
822 -229.396022 0.851E-04 0.281814 0.769E-03 0.005518 0.103E-04 11587.8067
823 -229.396022 0.850E-04 0.281818 0.768E-03 0.005518 0.103E-04 11589.4346
824 -229.396024 0.849E-04 0.281839 0.768E-03 0.005519 0.103E-04 11591.4481
825 -229.396009 0.831E-04 0.281694 0.753E-03 0.005517 0.100E-04 11593.5101
826 -229.396009 0.830E-04 0.281695 0.753E-03 0.005517 0.100E-04 11598.9324
828 -229.396009 0.829E-04 0.281689 0.751E-03 0.005517 0.100E-04 11602.4548
829 -229.396012 0.828E-04 0.281709 0.750E-03 0.005517 0.100E-04 11605.5423
831 -229.396010 0.827E-04 0.281700 0.749E-03 0.005517 0.999E-05 11614.4446
832 -229.396012 0.826E-04 0.281704 0.748E-03 0.005518 0.998E-05 11618.6933
833 -229.396010 0.825E-04 0.281691 0.747E-03 0.005517 0.997E-05 11625.4583
834 -229.396008 0.825E-04 0.281671 0.747E-03 0.005517 0.996E-05 11628.1377
835 -229.396009 0.824E-04 0.281684 0.746E-03 0.005517 0.995E-05 11630.5664
836 -229.396008 0.823E-04 0.281687 0.745E-03 0.005517 0.995E-05 11631.9196
837 -229.396006 0.822E-04 0.281663 0.745E-03 0.005517 0.993E-05 11635.3910
839 -229.396016 0.824E-04 0.281741 0.747E-03 0.005518 0.996E-05 11642.0724
841 -229.396016 0.823E-04 0.281747 0.745E-03 0.005518 0.994E-05 11643.3704
842 -229.396016 0.822E-04 0.281745 0.744E-03 0.005518 0.993E-05 11645.2868
843 -229.396018 0.821E-04 0.281777 0.744E-03 0.005518 0.991E-05 11650.0146
844 -229.396019 0.820E-04 0.281776 0.743E-03 0.005518 0.990E-05 11657.8932
847 -229.396016 0.818E-04 0.281735 0.741E-03 0.005518 0.987E-05 11659.8259
848 -229.396018 0.817E-04 0.281753 0.741E-03 0.005519 0.987E-05 11661.4331
849 -229.396025 0.818E-04 0.281795 0.741E-03 0.005519 0.990E-05 11664.7707
851 -229.396021 0.817E-04 0.281748 0.740E-03 0.005519 0.988E-05 11672.6335
854 -229.396024 0.815E-04 0.281764 0.738E-03 0.005520 0.986E-05 11674.8619
855 -229.396028 0.815E-04 0.281783 0.737E-03 0.005520 0.986E-05 11676.8689
856 -229.396029 0.814E-04 0.281793 0.736E-03 0.005520 0.985E-05 11681.2789
857 -229.396033 0.814E-04 0.281821 0.736E-03 0.005521 0.986E-05 11686.5012
859 -229.396028 0.813E-04 0.281783 0.735E-03 0.005520 0.984E-05 11690.4585
862 -229.396025 0.810E-04 0.281766 0.733E-03 0.005520 0.982E-05 11702.9450
866 -229.396029 0.808E-04 0.281774 0.730E-03 0.005521 0.980E-05 11707.2297
868 -229.396029 0.807E-04 0.281776 0.729E-03 0.005521 0.979E-05 11709.0905
869 -229.396031 0.806E-04 0.281798 0.728E-03 0.005521 0.978E-05 11710.9309
870 -229.396030 0.805E-04 0.281788 0.727E-03 0.005521 0.977E-05 11717.3415
872 -229.396023 0.805E-04 0.281736 0.727E-03 0.005520 0.976E-05 11723.4849
873 -229.396024 0.804E-04 0.281745 0.726E-03 0.005520 0.975E-05 11724.8315
875 -229.396028 0.805E-04 0.281769 0.727E-03 0.005520 0.978E-05 11731.2188
877 -229.396028 0.803E-04 0.281764 0.725E-03 0.005521 0.975E-05 11732.2447
879 -229.396028 0.801E-04 0.281767 0.723E-03 0.005521 0.973E-05 11736.7329
880 -229.396021 0.803E-04 0.281706 0.725E-03 0.005520 0.976E-05 11739.9621
881 -229.396018 0.803E-04 0.281671 0.725E-03 0.005519 0.975E-05 11745.1792
883 -229.396020 0.802E-04 0.281681 0.723E-03 0.005520 0.973E-05 11747.8418
884 -229.396018 0.801E-04 0.281680 0.723E-03 0.005519 0.973E-05 11751.2848
885 -229.396021 0.800E-04 0.281697 0.722E-03 0.005520 0.972E-05 11759.7630
888 -229.396016 0.800E-04 0.281655 0.722E-03 0.005519 0.972E-05 11762.7812
889 -229.396017 0.799E-04 0.281657 0.721E-03 0.005519 0.971E-05 11767.6047
890 -229.396020 0.799E-04 0.281683 0.721E-03 0.005520 0.970E-05 11773.8223
892 -229.396021 0.797E-04 0.281686 0.719E-03 0.005520 0.968E-05 11776.4713
893 -229.396025 0.798E-04 0.281729 0.720E-03 0.005520 0.968E-05 11778.7376
894 -229.396022 0.797E-04 0.281697 0.720E-03 0.005520 0.968E-05 11781.0843
895 -229.396021 0.796E-04 0.281686 0.719E-03 0.005520 0.967E-05 11788.3383
897 -229.396018 0.795E-04 0.281663 0.717E-03 0.005520 0.965E-05 11789.5883
898 -229.396019 0.794E-04 0.281675 0.717E-03 0.005520 0.964E-05 11792.6224
899 -229.396020 0.793E-04 0.281681 0.716E-03 0.005520 0.963E-05 11797.6947
900 -229.396020 0.792E-04 0.281669 0.715E-03 0.005520 0.962E-05 11801.7628
902 -229.396014 0.792E-04 0.281627 0.715E-03 0.005519 0.962E-05 11803.5492
903 -229.396015 0.792E-04 0.281641 0.715E-03 0.005519 0.961E-05 11805.6313
904 -229.396019 0.791E-04 0.281667 0.714E-03 0.005520 0.961E-05 11808.6358
905 -229.396017 0.791E-04 0.281649 0.714E-03 0.005519 0.960E-05 11817.4888
909 -229.396018 0.789E-04 0.281665 0.712E-03 0.005519 0.957E-05 11819.8815
910 -229.396007 0.770E-04 0.281598 0.698E-03 0.005518 0.932E-05 11821.7542
911 -229.396009 0.769E-04 0.281617 0.697E-03 0.005518 0.931E-05 11824.3940
912 -229.396005 0.769E-04 0.281587 0.697E-03 0.005518 0.931E-05 11831.9444
916 -229.396001 0.772E-04 0.281549 0.699E-03 0.005517 0.934E-05 11833.2815
917 -229.396002 0.771E-04 0.281552 0.698E-03 0.005517 0.933E-05 11835.6931
918 -229.396001 0.770E-04 0.281557 0.697E-03 0.005517 0.932E-05 11843.7379
919 -229.395999 0.769E-04 0.281535 0.697E-03 0.005517 0.931E-05 11844.9874
920 -229.396002 0.769E-04 0.281550 0.696E-03 0.005517 0.931E-05 11846.1402
921 -229.396004 0.768E-04 0.281572 0.696E-03 0.005517 0.930E-05 11848.8224
923 -229.396005 0.767E-04 0.281583 0.695E-03 0.005518 0.928E-05 11853.5947
924 -229.396003 0.766E-04 0.281567 0.694E-03 0.005517 0.928E-05 11858.1472
926 -229.395999 0.765E-04 0.281521 0.693E-03 0.005517 0.926E-05 11859.9258
927 -229.395999 0.765E-04 0.281539 0.693E-03 0.005517 0.926E-05 11864.7583
929 -229.396005 0.764E-04 0.281587 0.692E-03 0.005517 0.925E-05 11867.0770
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.517441982880099E-003
-------
.. >>>>> [ RES MEM : 15.691715 GB ] [ VIRT MEM : 28.906563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31287.559029 s ] [ CPU TIME: 2025275.413949 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.650703 GB ] [ VIRT MEM : 28.865318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31287.625135 s ] [ CPU TIME: 2025275.478908 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9494144601766865
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.35773034
# PT2 -0.03827475 0.00007642
# rPT2 -0.03806473 0.00007600
#
# E+PT2 -229.39600509 0.00007642
# E+rPT2 -229.39579507 0.00007600
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.861871325737901E-003
E = -229.357730336421
Variance = 0.281586792460942 +/- 6.923078548676815E-004
PT norm = 7.427948561265149E-002 +/- 6.227044136709044E-005
PT2 = -3.827475316216304E-002 +/- 7.641534642334588E-005
rPT2 = -3.806473320511004E-002 +/- 7.599604266700222E-005
E+PT2 = -229.396005089583 +/- 7.641534642334588E-005
E+rPT2 = -229.395795069626 +/- 7.599604266700222E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.162583702610
Vee = 238.450234907688
Vecp = 0.000000000000000E+000
T = 229.246388695293
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0445 -229.41269355
-0.0523 -229.40978125
-0.0604 -229.41001044
-0.0703 -229.40918368
-0.0811 -229.40932583
-0.0946 -229.40899979
-0.1113 -229.40868733
=========== ===================
* Number of unique alpha determinants 322982
* Number of unique beta determinants 323111
* Saved determinants 5242880
.. >>>>> [ RES MEM : 15.837360 GB ] [ VIRT MEM : 29.059212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33992.464630 s ] [ CPU TIME: 2028942.007431 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) 9.039881885051727
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3577303364 0.002862 0.128E-02
1 -229.3658045575 0.002478 0.123E-03
2 -229.3659776928 0.002495 0.103E-04
3 -229.3660035090 0.002509 0.132E-05
4 -229.3660083329 0.002508 0.280E-06
5 -229.3660093841 0.002504 0.548E-07
6 -229.3660096012 0.002503 0.124E-07
7 -229.3660096476 0.002503 0.258E-08
8 -229.3660096577 0.002503 0.565E-09
9 -229.3660096598 0.002503 0.115E-09
10 -229.3660096602 0.002503 0.244E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 21.669918 GB ] [ VIRT MEM : 35.828945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63345.882126 s ] [ CPU TIME: 2061691.576527 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.201191 GB ] [ VIRT MEM : 29.420727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63346.441634 s ] [ CPU TIME: 2061708.224361 s ] <<<<< ..
* Energy of state 1 -229.3660096602440
* S^2 of state 1 0.2502816737015559E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 15.756687 GB ] [ VIRT MEM : 28.985626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63378.905621 s ] [ CPU TIME: 2062004.872432 s ] <<<<< ..
* Number of generators 5242863
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.958305 GB ] [ VIRT MEM : 29.179008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63381.792547 s ] [ CPU TIME: 2062136.503416 s ] <<<<< ..
* Number of selectors 5242863
* pt2_n_tasks_max 525
* PT2 Energy denominator -229.3660096602440
.. >>>>> [ RES MEM : 16.668083 GB ] [ VIRT MEM : 29.891411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63384.236094 s ] [ CPU TIME: 2062344.030707 s ] <<<<< ..
* Number of generators 5242863
* Number of comb teeth 100
.. >>>>> [ RES MEM : 16.746002 GB ] [ VIRT MEM : 29.970520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63384.333035 s ] [ CPU TIME: 2062344.127471 s ] <<<<< ..
* Number of selectors 5242863
* pt2_n_tasks_max 525
* Number of tasks 5590158
* Number of fragmented tasks 7915
* Number of threads for PT2 128
* Memory (Gb) 32.65035643432289
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.396323 0.885E-03 0.232634 0.821E-02 0.004209 0.990E-04 4602.3635
4 -229.396249 0.601E-03 0.228568 0.713E-02 0.004253 0.818E-04 5396.0681
5 -229.396181 0.464E-03 0.228923 0.543E-02 0.004228 0.668E-04 6069.0034
6 -229.396518 0.520E-03 0.231939 0.544E-02 0.004272 0.709E-04 6820.5980
7 -229.396818 0.538E-03 0.232256 0.457E-02 0.004345 0.965E-04 7261.3628
8 -229.397213 0.614E-03 0.235687 0.530E-02 0.004387 0.937E-04 7930.3089
9 -229.397521 0.631E-03 0.238222 0.539E-02 0.004422 0.900E-04 8532.3131
10 -229.397329 0.597E-03 0.236261 0.518E-02 0.004399 0.842E-04 8598.9828
11 -229.397330 0.537E-03 0.235220 0.478E-02 0.004417 0.777E-04 8697.3153
12 -229.397274 0.495E-03 0.234753 0.441E-02 0.004410 0.708E-04 9000.0948
13 -229.397565 0.539E-03 0.237642 0.493E-02 0.004438 0.712E-04 9111.6162
14 -229.397895 0.601E-03 0.241106 0.566E-02 0.004470 0.740E-04 9422.6526
15 -229.397560 0.651E-03 0.238168 0.603E-02 0.004431 0.788E-04 9628.5871
16 -229.397563 0.608E-03 0.238005 0.563E-02 0.004432 0.737E-04 9680.0739
17 -229.397679 0.582E-03 0.238694 0.533E-02 0.004450 0.716E-04 9754.9426
18 -229.397524 0.570E-03 0.237475 0.517E-02 0.004429 0.705E-04 9910.7596
19 -229.397425 0.549E-03 0.236427 0.502E-02 0.004419 0.675E-04 10245.2188
20 -229.397308 0.536E-03 0.235359 0.490E-02 0.004405 0.656E-04 10597.3815
21 -229.397297 0.509E-03 0.234863 0.468E-02 0.004409 0.625E-04 10648.7615
22 -229.397364 0.490E-03 0.236193 0.464E-02 0.004408 0.594E-04 10771.6711
23 -229.397328 0.469E-03 0.235895 0.444E-02 0.004403 0.570E-04 10853.8801
24 -229.397462 0.469E-03 0.236803 0.434E-02 0.004423 0.583E-04 11028.9614
25 -229.397365 0.460E-03 0.236136 0.421E-02 0.004409 0.579E-04 11132.0801
26 -229.397401 0.443E-03 0.236210 0.404E-02 0.004416 0.561E-04 11205.8023
27 -229.397474 0.433E-03 0.236894 0.395E-02 0.004423 0.544E-04 11525.3786
28 -229.397442 0.419E-03 0.236746 0.381E-02 0.004418 0.526E-04 11719.6096
29 -229.397521 0.411E-03 0.237494 0.375E-02 0.004427 0.514E-04 11900.0629
30 -229.397427 0.408E-03 0.236645 0.372E-02 0.004415 0.510E-04 12141.7446
31 -229.397281 0.422E-03 0.235466 0.379E-02 0.004395 0.534E-04 12237.8261
32 -229.397315 0.409E-03 0.235610 0.366E-02 0.004402 0.517E-04 12399.3134
33 -229.397262 0.400E-03 0.235049 0.359E-02 0.004396 0.504E-04 12493.6732
34 -229.397243 0.388E-03 0.234779 0.350E-02 0.004395 0.489E-04 12665.9025
35 -229.397358 0.395E-03 0.236289 0.371E-02 0.004404 0.484E-04 12762.9311
36 -229.397473 0.401E-03 0.237117 0.370E-02 0.004421 0.501E-04 12855.3703
37 -229.397399 0.395E-03 0.236394 0.367E-02 0.004414 0.490E-04 12926.0303
38 -229.397393 0.385E-03 0.236370 0.357E-02 0.004412 0.477E-04 12997.1517
39 -229.397511 0.394E-03 0.238163 0.392E-02 0.004418 0.467E-04 13077.3534
40 -229.397517 0.384E-03 0.238148 0.382E-02 0.004420 0.455E-04 13142.0868
41 -229.397582 0.381E-03 0.238839 0.379E-02 0.004426 0.450E-04 13246.2225
42 -229.397655 0.379E-03 0.239687 0.379E-02 0.004432 0.444E-04 13362.2717
43 -229.397547 0.386E-03 0.238606 0.386E-02 0.004421 0.447E-04 13481.0913
44 -229.397574 0.377E-03 0.238920 0.378E-02 0.004424 0.438E-04 13506.6517
45 -229.397567 0.370E-03 0.238772 0.370E-02 0.004423 0.431E-04 13573.7074
46 -229.397539 0.363E-03 0.238496 0.363E-02 0.004420 0.423E-04 13592.9365
47 -229.397540 0.355E-03 0.238490 0.356E-02 0.004420 0.414E-04 13699.6767
48 -229.397512 0.350E-03 0.238225 0.349E-02 0.004417 0.408E-04 13753.2897
49 -229.397458 0.347E-03 0.237831 0.344E-02 0.004409 0.407E-04 13816.7217
50 -229.397441 0.340E-03 0.237746 0.337E-02 0.004406 0.400E-04 13903.4368
51 -229.397549 0.350E-03 0.238724 0.345E-02 0.004418 0.407E-04 13974.3212
52 -229.397523 0.344E-03 0.238522 0.339E-02 0.004414 0.401E-04 14042.1902
53 -229.397467 0.342E-03 0.238019 0.336E-02 0.004408 0.398E-04 14074.3792
54 -229.397494 0.337E-03 0.238265 0.331E-02 0.004412 0.391E-04 14150.9267
55 -229.397441 0.335E-03 0.237812 0.328E-02 0.004405 0.390E-04 14209.8204
56 -229.397458 0.329E-03 0.237906 0.322E-02 0.004408 0.384E-04 14239.9644
57 -229.397473 0.325E-03 0.237971 0.317E-02 0.004411 0.379E-04 14247.8200
58 -229.397471 0.319E-03 0.237806 0.312E-02 0.004412 0.373E-04 14330.3998
59 -229.397494 0.314E-03 0.237909 0.307E-02 0.004416 0.368E-04 14335.4478
60 -229.397465 0.311E-03 0.237796 0.303E-02 0.004410 0.365E-04 14384.4095
61 -229.397472 0.306E-03 0.237758 0.298E-02 0.004412 0.360E-04 14436.1646
62 -229.397496 0.302E-03 0.237903 0.293E-02 0.004416 0.355E-04 14486.5799
63 -229.397429 0.305E-03 0.237273 0.297E-02 0.004408 0.356E-04 14581.4180
64 -229.397328 0.317E-03 0.236341 0.307E-02 0.004397 0.369E-04 14587.4209
65 -229.397348 0.313E-03 0.236446 0.303E-02 0.004400 0.365E-04 14612.0552
66 -229.397355 0.308E-03 0.236484 0.298E-02 0.004402 0.360E-04 14613.5764
67 -229.397325 0.305E-03 0.236039 0.296E-02 0.004401 0.355E-04 14658.5428
68 -229.397335 0.301E-03 0.236116 0.292E-02 0.004402 0.350E-04 14709.9906
69 -229.397337 0.296E-03 0.236008 0.288E-02 0.004404 0.346E-04 14777.7689
70 -229.397347 0.292E-03 0.236098 0.284E-02 0.004406 0.341E-04 14785.3557
71 -229.397439 0.303E-03 0.237130 0.298E-02 0.004413 0.345E-04 14866.8105
72 -229.397454 0.299E-03 0.237228 0.294E-02 0.004415 0.340E-04 14885.9886
73 -229.397438 0.296E-03 0.237122 0.292E-02 0.004412 0.337E-04 14915.4380
74 -229.397429 0.292E-03 0.237058 0.288E-02 0.004411 0.332E-04 15011.8915
75 -229.397435 0.288E-03 0.237154 0.284E-02 0.004411 0.328E-04 15037.3580
76 -229.397431 0.285E-03 0.237156 0.280E-02 0.004410 0.324E-04 15070.1203
77 -229.397519 0.294E-03 0.237814 0.285E-02 0.004422 0.343E-04 15149.1548
78 -229.397494 0.292E-03 0.237512 0.282E-02 0.004421 0.339E-04 15215.9619
79 -229.397476 0.288E-03 0.237426 0.279E-02 0.004417 0.336E-04 15225.0626
80 -229.397514 0.287E-03 0.237909 0.280E-02 0.004420 0.333E-04 15323.0759
81 -229.397486 0.285E-03 0.237751 0.277E-02 0.004415 0.332E-04 15331.0275
82 -229.397478 0.282E-03 0.237742 0.274E-02 0.004414 0.329E-04 15391.7494
83 -229.397475 0.279E-03 0.237668 0.270E-02 0.004414 0.325E-04 15402.8289
84 -229.397447 0.277E-03 0.237417 0.268E-02 0.004411 0.323E-04 15466.3850
85 -229.397483 0.276E-03 0.237544 0.266E-02 0.004417 0.326E-04 15513.1100
86 -229.397548 0.280E-03 0.238248 0.272E-02 0.004423 0.328E-04 15580.3088
87 -229.397568 0.278E-03 0.238482 0.270E-02 0.004425 0.325E-04 15651.6872
88 -229.397574 0.274E-03 0.238553 0.266E-02 0.004426 0.319E-04 15653.8821
89 -229.397543 0.273E-03 0.238292 0.265E-02 0.004422 0.317E-04 15702.4800
90 -229.397602 0.276E-03 0.238734 0.265E-02 0.004430 0.324E-04 15710.7564
91 -229.397642 0.276E-03 0.239112 0.265E-02 0.004434 0.324E-04 15806.1647
92 -229.397659 0.273E-03 0.239188 0.262E-02 0.004438 0.322E-04 15848.5546
93 -229.397654 0.270E-03 0.239059 0.258E-02 0.004438 0.319E-04 15894.4905
94 -229.397679 0.268E-03 0.239279 0.257E-02 0.004441 0.316E-04 15908.1100
95 -229.397660 0.266E-03 0.239062 0.255E-02 0.004439 0.313E-04 15933.5734
96 -229.397684 0.264E-03 0.239248 0.253E-02 0.004442 0.312E-04 15971.1214
97 -229.397685 0.261E-03 0.239269 0.250E-02 0.004442 0.309E-04 16040.1505
98 -229.397679 0.259E-03 0.239198 0.248E-02 0.004442 0.305E-04 16064.2922
100 -229.397625 0.257E-03 0.238741 0.245E-02 0.004435 0.304E-04 16116.7678
101 -229.397646 0.255E-03 0.238931 0.243E-02 0.004437 0.301E-04 16132.2092
103 -229.397658 0.251E-03 0.239102 0.239E-02 0.004438 0.295E-04 16209.4038
104 -229.397691 0.250E-03 0.239445 0.239E-02 0.004441 0.294E-04 16290.0188
105 -229.397692 0.248E-03 0.239545 0.237E-02 0.004440 0.292E-04 16360.2947
106 -229.397651 0.249E-03 0.239170 0.238E-02 0.004435 0.292E-04 16364.6717
107 -229.397655 0.246E-03 0.239254 0.236E-02 0.004435 0.289E-04 16394.9686
108 -229.397660 0.244E-03 0.239248 0.234E-02 0.004436 0.287E-04 16399.4306
109 -229.397604 0.248E-03 0.238778 0.236E-02 0.004429 0.293E-04 16445.0099
110 -229.397603 0.246E-03 0.238703 0.234E-02 0.004430 0.290E-04 16470.8803
111 -229.397624 0.243E-03 0.238960 0.232E-02 0.004431 0.286E-04 16533.7022
112 -229.397619 0.240E-03 0.238968 0.230E-02 0.004430 0.284E-04 16548.2155
113 -229.397620 0.238E-03 0.238940 0.228E-02 0.004431 0.281E-04 16610.0184
114 -229.397593 0.238E-03 0.238668 0.227E-02 0.004428 0.280E-04 16671.6209
115 -229.397599 0.236E-03 0.238783 0.225E-02 0.004428 0.278E-04 16708.9303
116 -229.397594 0.234E-03 0.238767 0.224E-02 0.004426 0.275E-04 16722.6701
117 -229.397648 0.238E-03 0.239283 0.228E-02 0.004432 0.280E-04 16724.4588
118 -229.397673 0.237E-03 0.239448 0.226E-02 0.004436 0.280E-04 16756.4518
119 -229.397700 0.237E-03 0.239685 0.226E-02 0.004439 0.279E-04 16781.7085
120 -229.397707 0.235E-03 0.239837 0.225E-02 0.004439 0.276E-04 16859.4398
121 -229.397677 0.235E-03 0.239550 0.225E-02 0.004435 0.276E-04 16865.5402
122 -229.397694 0.234E-03 0.239660 0.223E-02 0.004438 0.275E-04 16912.4850
123 -229.397753 0.240E-03 0.240169 0.227E-02 0.004445 0.281E-04 16991.1174
124 -229.397757 0.238E-03 0.240210 0.225E-02 0.004445 0.279E-04 17065.9025
125 -229.397775 0.236E-03 0.240335 0.224E-02 0.004447 0.278E-04 17130.9479
126 -229.397776 0.234E-03 0.240413 0.222E-02 0.004447 0.276E-04 17206.0272
127 -229.397760 0.233E-03 0.240258 0.221E-02 0.004445 0.274E-04 17211.0061
128 -229.397749 0.232E-03 0.240141 0.219E-02 0.004444 0.272E-04 17281.8004
129 -229.397743 0.230E-03 0.240056 0.218E-02 0.004444 0.270E-04 17294.0336
131 -229.397679 0.231E-03 0.239481 0.219E-02 0.004437 0.271E-04 17347.8200
132 -229.397694 0.230E-03 0.239668 0.218E-02 0.004438 0.269E-04 17368.2142
133 -229.397697 0.228E-03 0.239726 0.216E-02 0.004438 0.267E-04 17374.5530
134 -229.397685 0.227E-03 0.239592 0.215E-02 0.004436 0.266E-04 17437.7421
135 -229.397673 0.225E-03 0.239510 0.214E-02 0.004435 0.264E-04 17453.9572
136 -229.397663 0.224E-03 0.239452 0.212E-02 0.004433 0.263E-04 17496.5594
137 -229.397629 0.225E-03 0.239148 0.213E-02 0.004429 0.264E-04 17566.1980
138 -229.397691 0.232E-03 0.239710 0.219E-02 0.004436 0.271E-04 17617.0496
139 -229.397713 0.231E-03 0.239912 0.218E-02 0.004439 0.271E-04 17640.1748
141 -229.397741 0.229E-03 0.240102 0.215E-02 0.004443 0.268E-04 17668.9407
142 -229.397734 0.227E-03 0.240073 0.214E-02 0.004442 0.267E-04 17715.7871
143 -229.397763 0.226E-03 0.240265 0.213E-02 0.004446 0.266E-04 17778.4831
144 -229.397786 0.226E-03 0.240486 0.213E-02 0.004448 0.265E-04 17818.5822
145 -229.397756 0.227E-03 0.240185 0.213E-02 0.004445 0.265E-04 17824.9770
146 -229.397756 0.225E-03 0.240215 0.212E-02 0.004445 0.263E-04 17876.0067
147 -229.397768 0.224E-03 0.240293 0.211E-02 0.004447 0.262E-04 17928.5687
148 -229.397754 0.223E-03 0.240149 0.210E-02 0.004445 0.260E-04 17952.5354
149 -229.397741 0.222E-03 0.239974 0.209E-02 0.004444 0.259E-04 18002.7013
150 -229.397760 0.221E-03 0.240095 0.208E-02 0.004447 0.259E-04 18005.9052
151 -229.397764 0.218E-03 0.240026 0.206E-02 0.004450 0.257E-04 18054.9499
152 -229.397781 0.218E-03 0.240123 0.205E-02 0.004452 0.257E-04 18117.1874
153 -229.397793 0.217E-03 0.240198 0.203E-02 0.004454 0.256E-04 18166.5214
154 -229.397820 0.217E-03 0.240492 0.204E-02 0.004457 0.255E-04 18238.6203
155 -229.397824 0.215E-03 0.240554 0.203E-02 0.004457 0.253E-04 18295.2768
156 -229.397805 0.215E-03 0.240414 0.202E-02 0.004454 0.253E-04 18341.3162
157 -229.397850 0.218E-03 0.240758 0.204E-02 0.004461 0.259E-04 18375.6775
158 -229.397894 0.221E-03 0.241158 0.206E-02 0.004466 0.262E-04 18391.3005
159 -229.397901 0.220E-03 0.241185 0.205E-02 0.004467 0.261E-04 18442.8156
160 -229.397901 0.219E-03 0.241185 0.204E-02 0.004467 0.259E-04 18475.8345
161 -229.397898 0.218E-03 0.241222 0.203E-02 0.004465 0.258E-04 18496.7807
162 -229.397912 0.217E-03 0.241372 0.202E-02 0.004467 0.257E-04 18522.0178
163 -229.397935 0.217E-03 0.241599 0.202E-02 0.004470 0.257E-04 18585.2761
164 -229.397966 0.217E-03 0.241820 0.202E-02 0.004474 0.259E-04 18588.1961
165 -229.397993 0.218E-03 0.242062 0.202E-02 0.004477 0.259E-04 18639.9947
166 -229.397983 0.217E-03 0.241992 0.201E-02 0.004475 0.258E-04 18650.1914
167 -229.397995 0.216E-03 0.242098 0.200E-02 0.004477 0.257E-04 18680.8788
168 -229.397985 0.215E-03 0.241986 0.200E-02 0.004476 0.256E-04 18713.6201
169 -229.397982 0.213E-03 0.241988 0.198E-02 0.004475 0.253E-04 18767.2140
170 -229.397971 0.212E-03 0.241859 0.197E-02 0.004474 0.251E-04 18834.3507
171 -229.397977 0.210E-03 0.241900 0.196E-02 0.004475 0.250E-04 18869.7761
172 -229.397988 0.209E-03 0.241979 0.195E-02 0.004477 0.249E-04 18937.6533
173 -229.397992 0.208E-03 0.242006 0.194E-02 0.004477 0.248E-04 18943.7144
174 -229.397971 0.208E-03 0.241809 0.194E-02 0.004475 0.247E-04 18992.8989
175 -229.397982 0.207E-03 0.241894 0.193E-02 0.004476 0.246E-04 19050.5261
176 -229.397975 0.206E-03 0.241795 0.192E-02 0.004476 0.245E-04 19077.2684
177 -229.397985 0.205E-03 0.241936 0.191E-02 0.004476 0.244E-04 19118.5682
179 -229.398001 0.204E-03 0.242061 0.190E-02 0.004479 0.242E-04 19127.3430
180 -229.398001 0.202E-03 0.242027 0.188E-02 0.004479 0.241E-04 19143.5096
181 -229.397978 0.202E-03 0.241835 0.187E-02 0.004476 0.241E-04 19203.0737
182 -229.397986 0.201E-03 0.241975 0.187E-02 0.004476 0.240E-04 19260.3628
183 -229.397997 0.200E-03 0.242070 0.186E-02 0.004477 0.239E-04 19267.7320
184 -229.397990 0.199E-03 0.242000 0.185E-02 0.004476 0.237E-04 19272.3705
185 -229.397976 0.199E-03 0.241870 0.185E-02 0.004475 0.237E-04 19281.6680
186 -229.397970 0.198E-03 0.241829 0.184E-02 0.004474 0.236E-04 19327.1628
187 -229.397975 0.197E-03 0.241851 0.183E-02 0.004475 0.234E-04 19333.8547
188 -229.397990 0.196E-03 0.241984 0.182E-02 0.004477 0.234E-04 19374.9217
189 -229.397999 0.195E-03 0.242070 0.182E-02 0.004477 0.233E-04 19399.7463
190 -229.398010 0.195E-03 0.242172 0.181E-02 0.004479 0.232E-04 19446.2637
191 -229.398001 0.193E-03 0.242085 0.180E-02 0.004478 0.231E-04 19481.7202
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1372 -229.398164 0.667E-04 0.243130 0.612E-03 0.004504 0.795E-05 30294.0386
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1375 -229.398169 0.666E-04 0.243161 0.612E-03 0.004504 0.794E-05 30307.2022
1378 -229.398168 0.665E-04 0.243157 0.611E-03 0.004504 0.793E-05 30308.9164
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1396 -229.398161 0.660E-04 0.243097 0.606E-03 0.004503 0.787E-05 30343.4241
1397 -229.398162 0.659E-04 0.243109 0.606E-03 0.004503 0.787E-05 30345.0999
1398 -229.398163 0.659E-04 0.243107 0.605E-03 0.004503 0.786E-05 30348.8832
1399 -229.398159 0.660E-04 0.243072 0.606E-03 0.004503 0.787E-05 30359.0413
1403 -229.398161 0.659E-04 0.243094 0.606E-03 0.004503 0.786E-05 30361.0888
1404 -229.398163 0.659E-04 0.243113 0.606E-03 0.004503 0.785E-05 30362.3311
1405 -229.398162 0.659E-04 0.243101 0.605E-03 0.004503 0.785E-05 30363.4943
1406 -229.398162 0.658E-04 0.243102 0.605E-03 0.004503 0.784E-05 30368.6024
1409 -229.398162 0.657E-04 0.243097 0.604E-03 0.004503 0.783E-05 30371.1315
1410 -229.398164 0.657E-04 0.243127 0.604E-03 0.004504 0.783E-05 30372.5566
1411 -229.398166 0.657E-04 0.243134 0.604E-03 0.004504 0.782E-05 30383.7813
1416 -229.398167 0.655E-04 0.243158 0.602E-03 0.004504 0.780E-05 30386.2193
1417 -229.398166 0.654E-04 0.243153 0.602E-03 0.004504 0.779E-05 30387.8538
1418 -229.398166 0.654E-04 0.243150 0.601E-03 0.004504 0.779E-05 30390.2097
1419 -229.398167 0.653E-04 0.243166 0.601E-03 0.004504 0.778E-05 30392.5932
1420 -229.398163 0.654E-04 0.243132 0.602E-03 0.004503 0.779E-05 30396.7917
1421 -229.398165 0.654E-04 0.243143 0.601E-03 0.004503 0.779E-05 30399.4261
1422 -229.398163 0.653E-04 0.243127 0.601E-03 0.004503 0.778E-05 30407.6315
1426 -229.398162 0.652E-04 0.243116 0.600E-03 0.004503 0.776E-05 30410.2657
1428 -229.398162 0.651E-04 0.243111 0.599E-03 0.004503 0.775E-05 30412.4435
1429 -229.398162 0.651E-04 0.243104 0.599E-03 0.004503 0.775E-05 30415.7496
1430 -229.398161 0.650E-04 0.243096 0.598E-03 0.004503 0.774E-05 30417.4079
1431 -229.398165 0.651E-04 0.243140 0.599E-03 0.004503 0.775E-05 30418.6059
1432 -229.398166 0.651E-04 0.243151 0.599E-03 0.004504 0.775E-05 30422.3472
1433 -229.398165 0.650E-04 0.243140 0.599E-03 0.004503 0.774E-05 30433.0043
1439 -229.398172 0.651E-04 0.243208 0.599E-03 0.004504 0.774E-05 30434.0828
1440 -229.398174 0.650E-04 0.243222 0.599E-03 0.004504 0.774E-05 30435.9081
1441 -229.398177 0.650E-04 0.243238 0.599E-03 0.004505 0.774E-05 30438.1377
1442 -229.398177 0.650E-04 0.243239 0.598E-03 0.004505 0.774E-05 30441.9872
1444 -229.398175 0.649E-04 0.243223 0.598E-03 0.004505 0.773E-05 30444.3837
1445 -229.398175 0.649E-04 0.243221 0.597E-03 0.004505 0.772E-05 30456.4502
1450 -229.398180 0.648E-04 0.243266 0.596E-03 0.004505 0.771E-05 30458.8710
1452 -229.398178 0.647E-04 0.243238 0.596E-03 0.004505 0.771E-05 30460.2330
1454 -229.398175 0.647E-04 0.243224 0.595E-03 0.004505 0.770E-05 30462.1755
1455 -229.398176 0.646E-04 0.243231 0.595E-03 0.004505 0.770E-05 30465.0466
1456 -229.398176 0.646E-04 0.243231 0.595E-03 0.004505 0.769E-05 30466.2848
1457 -229.398175 0.645E-04 0.243231 0.594E-03 0.004505 0.769E-05 30469.2383
1458 -229.398179 0.646E-04 0.243262 0.595E-03 0.004505 0.770E-05 30479.3114
1462 -229.398187 0.647E-04 0.243329 0.595E-03 0.004506 0.770E-05 30480.3634
1463 -229.398186 0.646E-04 0.243322 0.595E-03 0.004506 0.770E-05 30483.1086
1464 -229.398185 0.646E-04 0.243315 0.594E-03 0.004506 0.769E-05 30485.2970
1465 -229.398187 0.646E-04 0.243328 0.594E-03 0.004506 0.769E-05 30487.0028
1466 -229.398186 0.645E-04 0.243321 0.594E-03 0.004506 0.768E-05 30489.8044
1467 -229.398187 0.645E-04 0.243325 0.593E-03 0.004506 0.768E-05 30491.0207
1468 -229.398189 0.644E-04 0.243340 0.593E-03 0.004506 0.768E-05 30494.6111
1469 -229.398187 0.644E-04 0.243321 0.593E-03 0.004506 0.767E-05 30507.0207
1475 -229.398183 0.643E-04 0.243277 0.592E-03 0.004506 0.766E-05 30508.7681
1476 -229.398182 0.643E-04 0.243274 0.591E-03 0.004506 0.766E-05 30517.7587
1480 -229.398183 0.641E-04 0.243279 0.590E-03 0.004506 0.764E-05 30518.8367
1481 -229.398183 0.641E-04 0.243278 0.590E-03 0.004506 0.763E-05 30521.0778
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.505745940488112E-003
-------
.. >>>>> [ RES MEM : 19.482292 GB ] [ VIRT MEM : 34.048714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93928.683175 s ] [ CPU TIME: 5945739.427136 s ] <<<<< ..
* Number of generators 5242863
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.405895 GB ] [ VIRT MEM : 33.972050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93928.810290 s ] [ CPU TIME: 5945739.553249 s ] <<<<< ..
* Number of selectors 5242863
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9575633958397535
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.36600966
# PT2 -0.03217228 0.00006404
# rPT2 -0.03202797 0.00006376
#
# E+PT2 -229.39818194 0.00006404
# E+rPT2 -229.39803763 0.00006376
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.502816737015559E-003
E = -229.366009660244
Variance = 0.243271269022712 +/- 5.892901227553271E-004
PT norm = 6.712485337405298E-002 +/- 5.683523849841964E-005
PT2 = -3.217227824357663E-002 +/- 6.404241997909751E-005
rPT2 = -3.202796835517820E-002 +/- 6.375515544626034E-005
E+PT2 = -229.398181938488 +/- 6.404241997909751E-005
E+rPT2 = -229.398037628599 +/- 6.375515544626034E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.157439147684
Vee = 238.423596665436
Vecp = 0.000000000000000E+000
T = 229.259603058797
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0381 -229.40993549
-0.0445 -229.41121998
-0.0523 -229.41011185
-0.0604 -229.41015795
-0.0703 -229.40954082
-0.0811 -229.40956187
-0.0946 -229.40926055
=========== ===================
* Number of unique alpha determinants 547941
* Number of unique beta determinants 548080
* Saved determinants 10485760
.. >>>>> [ RES MEM : 18.117306 GB ] [ VIRT MEM : 32.501652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104067.967032 s ] [ CPU TIME: 5957796.242793 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) 17.56447932496667
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3660096602 0.002503 0.110E-02
1 -229.3731759414 0.002118 0.804E-04
2 -229.3733232825 0.002131 0.655E-05
3 -229.3733439060 0.002144 0.119E-05
4 -229.3733486078 0.002143 0.291E-06
5 -229.3733497037 0.002140 0.640E-07
6 -229.3733499486 0.002139 0.134E-07
7 -229.3733500039 0.002140 0.306E-08
8 -229.3733500162 0.002140 0.695E-09
9 -229.3733500189 0.002140 0.168E-09
10 -229.3733500196 0.002140 0.406E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 29.619484 GB ] [ VIRT MEM : 45.807823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170710.280838 s ] [ CPU TIME: 6029960.620258 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.682026 GB ] [ VIRT MEM : 32.993355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170711.508513 s ] [ CPU TIME: 6029965.043911 s ] <<<<< ..
* Energy of state 1 -229.3733500195634
* S^2 of state 1 0.2140009191924598E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 17.810871 GB ] [ VIRT MEM : 32.128567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170778.318866 s ] [ CPU TIME: 6030465.356168 s ] <<<<< ..
* Number of generators 10485728
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.191231 GB ] [ VIRT MEM : 32.781639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170783.838196 s ] [ CPU TIME: 6030627.147742 s ] <<<<< ..
* Number of selectors 10485728
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3733500195634
.. >>>>> [ RES MEM : 19.771999 GB ] [ VIRT MEM : 34.362701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170789.537118 s ] [ CPU TIME: 6031081.041729 s ] <<<<< ..
* Number of generators 10485728
* Number of comb teeth 100
.. >>>>> [ RES MEM : 19.810886 GB ] [ VIRT MEM : 34.401276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170789.688197 s ] [ CPU TIME: 6031081.192654 s ] <<<<< ..
* Number of selectors 10485728
* pt2_n_tasks_max 638
* Number of tasks 10910578
* Number of fragmented tasks 8456
* Number of threads for PT2 128
* Memory (Gb) 33.22952949464321
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.401984 0.709E-03 0.222743 0.101E-01 0.003880 0.416E-04 834.2029
4 -229.401292 0.904E-03 0.217770 0.881E-02 0.003799 0.939E-04 966.7394
5 -229.401066 0.725E-03 0.215622 0.704E-02 0.003770 0.776E-04 1084.5870
6 -229.400833 0.631E-03 0.214581 0.578E-02 0.003734 0.727E-04 1211.2492
7 -229.400377 0.713E-03 0.211095 0.607E-02 0.003673 0.881E-04 1298.4872
8 -229.399829 0.837E-03 0.206154 0.732E-02 0.003606 0.102E-03 1415.1156
9 -229.400360 0.916E-03 0.211940 0.874E-02 0.003659 0.105E-03 1515.3097
10 -229.400732 0.899E-03 0.214298 0.813E-02 0.003714 0.109E-03 1539.9015
11 -229.400816 0.818E-03 0.214159 0.738E-02 0.003735 0.100E-03 1551.7424
12 -229.400606 0.774E-03 0.211561 0.721E-02 0.003721 0.921E-04 1595.4053
13 -229.400277 0.784E-03 0.208411 0.737E-02 0.003684 0.920E-04 1623.5851
14 -229.400653 0.819E-03 0.212092 0.775E-02 0.003724 0.947E-04 1674.1790
15 -229.400627 0.766E-03 0.212340 0.725E-02 0.003715 0.887E-04 1723.8473
16 -229.400508 0.724E-03 0.211131 0.684E-02 0.003703 0.840E-04 1728.1736
17 -229.400533 0.680E-03 0.211169 0.643E-02 0.003708 0.789E-04 1748.5860
18 -229.400589 0.643E-03 0.211273 0.605E-02 0.003718 0.751E-04 1772.8528
19 -229.400551 0.610E-03 0.210863 0.575E-02 0.003715 0.710E-04 1845.2154
20 -229.400478 0.583E-03 0.210531 0.545E-02 0.003701 0.689E-04 1903.9047
21 -229.400674 0.589E-03 0.212762 0.566E-02 0.003717 0.674E-04 1908.9053
22 -229.400546 0.576E-03 0.211725 0.549E-02 0.003699 0.669E-04 1940.4284
23 -229.400452 0.558E-03 0.210613 0.534E-02 0.003691 0.646E-04 1953.8194
24 -229.400291 0.558E-03 0.209002 0.537E-02 0.003675 0.640E-04 1975.8995
25 -229.400216 0.540E-03 0.208525 0.517E-02 0.003664 0.624E-04 2003.0677
26 -229.399991 0.567E-03 0.206476 0.537E-02 0.003637 0.656E-04 2012.3769
27 -229.399953 0.546E-03 0.206183 0.518E-02 0.003632 0.633E-04 2069.8372
28 -229.399964 0.526E-03 0.206209 0.499E-02 0.003634 0.610E-04 2110.3054
29 -229.399976 0.508E-03 0.206688 0.484E-02 0.003632 0.588E-04 2140.5274
30 -229.399933 0.492E-03 0.206274 0.469E-02 0.003627 0.570E-04 2199.2129
31 -229.400057 0.492E-03 0.207445 0.469E-02 0.003639 0.563E-04 2206.7427
32 -229.400154 0.486E-03 0.208162 0.460E-02 0.003652 0.560E-04 2245.4730
33 -229.400102 0.474E-03 0.207827 0.447E-02 0.003645 0.548E-04 2254.7888
34 -229.400074 0.460E-03 0.207259 0.437E-02 0.003647 0.531E-04 2301.7567
35 -229.400196 0.463E-03 0.208503 0.442E-02 0.003658 0.528E-04 2308.9634
36 -229.400376 0.481E-03 0.210072 0.453E-02 0.003679 0.556E-04 2330.1595
37 -229.400256 0.483E-03 0.208972 0.454E-02 0.003666 0.557E-04 2350.3668
38 -229.400301 0.474E-03 0.209305 0.444E-02 0.003672 0.549E-04 2353.2184
39 -229.400301 0.462E-03 0.209172 0.433E-02 0.003673 0.534E-04 2379.1903
40 -229.400335 0.450E-03 0.209509 0.423E-02 0.003677 0.520E-04 2393.9780
41 -229.400307 0.440E-03 0.209147 0.414E-02 0.003675 0.508E-04 2417.5670
42 -229.400348 0.431E-03 0.209361 0.404E-02 0.003681 0.500E-04 2436.7409
43 -229.400370 0.422E-03 0.209435 0.394E-02 0.003685 0.491E-04 2448.3779
44 -229.400276 0.423E-03 0.208538 0.396E-02 0.003675 0.490E-04 2466.0533
45 -229.400293 0.415E-03 0.208572 0.388E-02 0.003678 0.481E-04 2482.6706
47 -229.400117 0.418E-03 0.206841 0.391E-02 0.003660 0.481E-04 2494.7405
48 -229.400192 0.415E-03 0.207758 0.394E-02 0.003666 0.473E-04 2514.3790
49 -229.400147 0.409E-03 0.207502 0.387E-02 0.003658 0.469E-04 2524.7103
50 -229.400233 0.410E-03 0.208358 0.389E-02 0.003668 0.470E-04 2543.2239
52 -229.400212 0.411E-03 0.208126 0.386E-02 0.003666 0.475E-04 2563.6741
53 -229.400126 0.412E-03 0.207306 0.387E-02 0.003656 0.476E-04 2571.7723
54 -229.400166 0.407E-03 0.207793 0.384E-02 0.003659 0.467E-04 2584.4144
55 -229.400155 0.400E-03 0.207938 0.377E-02 0.003655 0.461E-04 2592.6575
57 -229.400174 0.389E-03 0.208177 0.371E-02 0.003657 0.446E-04 2603.4864
58 -229.400324 0.411E-03 0.209663 0.394E-02 0.003673 0.466E-04 2613.9372
59 -229.400332 0.404E-03 0.209769 0.388E-02 0.003674 0.458E-04 2621.5680
60 -229.400353 0.397E-03 0.209972 0.381E-02 0.003676 0.450E-04 2627.0587
61 -229.400315 0.393E-03 0.209744 0.376E-02 0.003670 0.446E-04 2633.2336
62 -229.400270 0.389E-03 0.209231 0.373E-02 0.003666 0.441E-04 2641.6406
63 -229.400286 0.383E-03 0.209175 0.366E-02 0.003671 0.436E-04 2661.6188
65 -229.400305 0.375E-03 0.209411 0.359E-02 0.003672 0.426E-04 2670.8288
67 -229.400292 0.366E-03 0.209231 0.350E-02 0.003671 0.415E-04 2680.4882
68 -229.400294 0.361E-03 0.209234 0.346E-02 0.003672 0.409E-04 2692.0147
69 -229.400319 0.357E-03 0.209402 0.342E-02 0.003676 0.405E-04 2702.7728
71 -229.400259 0.349E-03 0.208809 0.335E-02 0.003669 0.396E-04 2720.6268
73 -229.400288 0.342E-03 0.209100 0.327E-02 0.003672 0.389E-04 2733.2938
74 -229.400315 0.338E-03 0.209228 0.322E-02 0.003676 0.386E-04 2741.2961
75 -229.400342 0.335E-03 0.209565 0.320E-02 0.003678 0.381E-04 2753.1388
76 -229.400338 0.331E-03 0.209513 0.316E-02 0.003677 0.376E-04 2757.1663
77 -229.400330 0.326E-03 0.209505 0.311E-02 0.003676 0.372E-04 2782.3024
78 -229.400317 0.322E-03 0.209394 0.307E-02 0.003674 0.367E-04 2791.6256
80 -229.400239 0.322E-03 0.208712 0.306E-02 0.003664 0.368E-04 2807.8751
81 -229.400179 0.323E-03 0.208182 0.307E-02 0.003657 0.371E-04 2812.0053
82 -229.400146 0.321E-03 0.207943 0.304E-02 0.003652 0.369E-04 2826.2555
83 -229.400147 0.317E-03 0.207906 0.300E-02 0.003653 0.365E-04 2827.7584
84 -229.400166 0.314E-03 0.208046 0.297E-02 0.003656 0.362E-04 2841.3466
85 -229.400197 0.314E-03 0.208275 0.296E-02 0.003660 0.362E-04 2854.4173
86 -229.400211 0.310E-03 0.208474 0.293E-02 0.003661 0.358E-04 2857.5404
87 -229.400247 0.309E-03 0.208797 0.291E-02 0.003665 0.356E-04 2881.7524
90 -229.400301 0.303E-03 0.209188 0.284E-02 0.003672 0.353E-04 2891.0729
91 -229.400309 0.300E-03 0.209100 0.281E-02 0.003675 0.351E-04 2907.9217
92 -229.400284 0.298E-03 0.208961 0.279E-02 0.003671 0.349E-04 2918.4385
93 -229.400315 0.296E-03 0.209280 0.277E-02 0.003674 0.346E-04 2928.7266
94 -229.400289 0.294E-03 0.209038 0.275E-02 0.003672 0.344E-04 2932.5805
96 -229.400320 0.288E-03 0.209168 0.269E-02 0.003677 0.339E-04 2956.9413
97 -229.400348 0.287E-03 0.209379 0.268E-02 0.003681 0.337E-04 2958.5511
98 -229.400381 0.286E-03 0.209790 0.268E-02 0.003683 0.334E-04 2966.0858
99 -229.400371 0.283E-03 0.209742 0.265E-02 0.003682 0.331E-04 2969.6016
100 -229.400376 0.280E-03 0.209778 0.263E-02 0.003682 0.328E-04 2975.6386
101 -229.400363 0.278E-03 0.209638 0.260E-02 0.003681 0.325E-04 2978.2384
103 -229.400388 0.273E-03 0.209831 0.256E-02 0.003684 0.321E-04 2992.4226
104 -229.400375 0.271E-03 0.209711 0.253E-02 0.003683 0.318E-04 3010.1278
105 -229.400375 0.268E-03 0.209706 0.251E-02 0.003683 0.315E-04 3028.1794
107 -229.400377 0.271E-03 0.209667 0.251E-02 0.003684 0.320E-04 3036.0188
109 -229.400399 0.266E-03 0.209840 0.247E-02 0.003686 0.315E-04 3042.9314
111 -229.400365 0.263E-03 0.209551 0.244E-02 0.003682 0.311E-04 3060.4943
112 -229.400355 0.260E-03 0.209433 0.242E-02 0.003682 0.308E-04 3065.1466
113 -229.400335 0.259E-03 0.209242 0.240E-02 0.003679 0.306E-04 3079.2963
114 -229.400329 0.257E-03 0.209235 0.238E-02 0.003678 0.304E-04 3088.4807
115 -229.400326 0.254E-03 0.209127 0.236E-02 0.003679 0.301E-04 3091.9728
118 -229.400226 0.255E-03 0.208266 0.236E-02 0.003667 0.302E-04 3110.8596
119 -229.400222 0.252E-03 0.208194 0.234E-02 0.003667 0.299E-04 3114.3572
120 -229.400226 0.250E-03 0.208252 0.232E-02 0.003667 0.297E-04 3131.0038
122 -229.400214 0.249E-03 0.208154 0.230E-02 0.003665 0.296E-04 3143.1752
123 -229.400221 0.247E-03 0.208246 0.229E-02 0.003665 0.293E-04 3161.9331
124 -229.400229 0.245E-03 0.208321 0.227E-02 0.003666 0.291E-04 3171.0413
125 -229.400225 0.243E-03 0.208171 0.225E-02 0.003668 0.288E-04 3181.7172
126 -229.400247 0.242E-03 0.208334 0.224E-02 0.003671 0.287E-04 3195.2945
127 -229.400269 0.241E-03 0.208564 0.223E-02 0.003673 0.286E-04 3204.3835
128 -229.400290 0.240E-03 0.208736 0.222E-02 0.003675 0.285E-04 3214.1651
129 -229.400262 0.240E-03 0.208493 0.222E-02 0.003672 0.285E-04 3222.8466
131 -229.400209 0.240E-03 0.208094 0.221E-02 0.003665 0.285E-04 3234.1536
134 -229.400201 0.237E-03 0.207976 0.217E-02 0.003665 0.285E-04 3247.6728
135 -229.400193 0.235E-03 0.207909 0.216E-02 0.003664 0.283E-04 3254.4661
136 -229.400166 0.235E-03 0.207683 0.215E-02 0.003660 0.283E-04 3265.6967
137 -229.400155 0.234E-03 0.207595 0.214E-02 0.003659 0.281E-04 3280.6599
138 -229.400161 0.232E-03 0.207593 0.212E-02 0.003660 0.279E-04 3285.6716
139 -229.400142 0.231E-03 0.207385 0.212E-02 0.003659 0.278E-04 3295.1293
140 -229.400170 0.231E-03 0.207606 0.211E-02 0.003662 0.278E-04 3299.0742
141 -229.400210 0.232E-03 0.207971 0.212E-02 0.003667 0.279E-04 3304.3253
142 -229.400191 0.231E-03 0.207840 0.211E-02 0.003664 0.278E-04 3314.4093
143 -229.400173 0.230E-03 0.207708 0.210E-02 0.003662 0.278E-04 3326.8716
144 -229.400178 0.229E-03 0.207749 0.209E-02 0.003662 0.276E-04 3332.8655
145 -229.400192 0.228E-03 0.207960 0.208E-02 0.003663 0.274E-04 3337.4738
147 -229.400168 0.225E-03 0.207796 0.206E-02 0.003660 0.271E-04 3354.4789
149 -229.400120 0.224E-03 0.207369 0.204E-02 0.003654 0.269E-04 3368.0656
150 -229.400125 0.222E-03 0.207490 0.203E-02 0.003654 0.267E-04 3375.8943
151 -229.400144 0.222E-03 0.207665 0.203E-02 0.003656 0.266E-04 3385.1823
152 -229.400163 0.221E-03 0.207907 0.203E-02 0.003657 0.265E-04 3398.5243
153 -229.400160 0.219E-03 0.207907 0.202E-02 0.003657 0.263E-04 3403.5521
154 -229.400169 0.218E-03 0.207982 0.200E-02 0.003658 0.262E-04 3419.7081
155 -229.400152 0.216E-03 0.207865 0.199E-02 0.003655 0.260E-04 3436.2478
156 -229.400123 0.217E-03 0.207614 0.199E-02 0.003652 0.261E-04 3440.8140
157 -229.400122 0.216E-03 0.207583 0.198E-02 0.003652 0.259E-04 3452.2039
158 -229.400127 0.214E-03 0.207604 0.197E-02 0.003653 0.257E-04 3454.3541
159 -229.400109 0.214E-03 0.207582 0.195E-02 0.003649 0.258E-04 3467.1972
160 -229.400115 0.212E-03 0.207574 0.194E-02 0.003651 0.257E-04 3480.5444
163 -229.400158 0.214E-03 0.207957 0.195E-02 0.003656 0.257E-04 3492.4695
165 -229.400180 0.212E-03 0.208148 0.193E-02 0.003658 0.255E-04 3505.3685
167 -229.400178 0.209E-03 0.208098 0.191E-02 0.003658 0.252E-04 3518.4550
168 -229.400160 0.209E-03 0.207941 0.190E-02 0.003656 0.251E-04 3525.2088
169 -229.400192 0.210E-03 0.208251 0.192E-02 0.003660 0.252E-04 3533.2880
170 -229.400181 0.209E-03 0.208137 0.191E-02 0.003659 0.251E-04 3545.3516
171 -229.400192 0.208E-03 0.208237 0.190E-02 0.003660 0.250E-04 3555.9689
172 -229.400215 0.208E-03 0.208460 0.190E-02 0.003662 0.249E-04 3570.7611
174 -229.400209 0.206E-03 0.208340 0.188E-02 0.003662 0.247E-04 3584.7402
175 -229.400208 0.205E-03 0.208336 0.188E-02 0.003662 0.245E-04 3596.6505
177 -229.400231 0.203E-03 0.208604 0.187E-02 0.003664 0.243E-04 3607.5200
181 -229.400238 0.200E-03 0.208671 0.184E-02 0.003665 0.239E-04 3627.6048
182 -229.400240 0.199E-03 0.208713 0.184E-02 0.003665 0.239E-04 3642.3940
184 -229.400217 0.198E-03 0.208534 0.182E-02 0.003662 0.237E-04 3645.1423
185 -229.400232 0.197E-03 0.208656 0.181E-02 0.003664 0.236E-04 3647.9947
187 -229.400261 0.198E-03 0.208968 0.182E-02 0.003666 0.237E-04 3659.1948
189 -229.400246 0.197E-03 0.208828 0.181E-02 0.003664 0.235E-04 3673.3023
190 -229.400249 0.195E-03 0.208885 0.180E-02 0.003664 0.234E-04 3679.5960
191 -229.400224 0.196E-03 0.208653 0.180E-02 0.003662 0.235E-04 3688.5393
192 -229.400228 0.195E-03 0.208777 0.180E-02 0.003661 0.233E-04 3696.9780
193 -229.400201 0.196E-03 0.208548 0.180E-02 0.003658 0.235E-04 3698.9517
194 -229.400172 0.197E-03 0.208301 0.181E-02 0.003654 0.236E-04 3710.0984
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747 -229.400160 0.988E-04 0.208731 0.924E-03 0.003645 0.116E-04 5388.1590
750 -229.400159 0.985E-04 0.208717 0.922E-03 0.003645 0.116E-04 5394.9563
753 -229.400150 0.983E-04 0.208632 0.920E-03 0.003644 0.115E-04 5396.8228
756 -229.400152 0.979E-04 0.208643 0.916E-03 0.003644 0.115E-04 5399.5398
760 -229.400154 0.975E-04 0.208660 0.912E-03 0.003645 0.115E-04 5403.1321
769 -229.400149 0.969E-04 0.208616 0.907E-03 0.003644 0.114E-04 5417.8595
772 -229.400163 0.973E-04 0.208778 0.914E-03 0.003645 0.114E-04 5425.6307
783 -229.400183 0.968E-04 0.209014 0.910E-03 0.003647 0.113E-04 5440.3888
789 -229.400187 0.964E-04 0.209046 0.907E-03 0.003647 0.113E-04 5447.5874
794 -229.400189 0.959E-04 0.209083 0.902E-03 0.003647 0.112E-04 5451.8515
796 -229.400191 0.957E-04 0.209092 0.900E-03 0.003648 0.112E-04 5454.1580
803 -229.400212 0.946E-04 0.209270 0.891E-03 0.003650 0.111E-04 5466.2734
804 -229.400211 0.945E-04 0.209262 0.890E-03 0.003650 0.110E-04 5469.3609
808 -229.400213 0.943E-04 0.209304 0.888E-03 0.003650 0.110E-04 5473.4672
809 -229.400214 0.941E-04 0.209310 0.887E-03 0.003650 0.110E-04 5476.5935
822 -229.400230 0.931E-04 0.209488 0.878E-03 0.003652 0.109E-04 5491.9600
828 -229.400250 0.930E-04 0.209658 0.876E-03 0.003654 0.109E-04 5498.6427
832 -229.400250 0.930E-04 0.209655 0.875E-03 0.003654 0.109E-04 5507.1102
840 -229.400244 0.923E-04 0.209623 0.869E-03 0.003653 0.108E-04 5517.5466
843 -229.400249 0.922E-04 0.209667 0.867E-03 0.003654 0.108E-04 5520.8498
847 -229.400253 0.919E-04 0.209728 0.865E-03 0.003654 0.107E-04 5524.9829
849 -229.400256 0.917E-04 0.209739 0.863E-03 0.003654 0.107E-04 5528.6358
862 -229.400267 0.916E-04 0.209844 0.862E-03 0.003656 0.107E-04 5543.8743
868 -229.400277 0.913E-04 0.209936 0.859E-03 0.003657 0.107E-04 5550.3948
872 -229.400279 0.914E-04 0.209943 0.860E-03 0.003657 0.107E-04 5555.5585
873 -229.400282 0.913E-04 0.209970 0.859E-03 0.003657 0.107E-04 5558.8922
882 -229.400265 0.910E-04 0.209828 0.855E-03 0.003655 0.106E-04 5568.3785
883 -229.400257 0.905E-04 0.209752 0.850E-03 0.003654 0.106E-04 5572.7446
886 -229.400257 0.903E-04 0.209766 0.849E-03 0.003654 0.106E-04 5575.0557
888 -229.400258 0.902E-04 0.209779 0.848E-03 0.003654 0.106E-04 5579.5510
898 -229.400270 0.896E-04 0.209907 0.842E-03 0.003655 0.105E-04 5595.8761
902 -229.400272 0.893E-04 0.209929 0.840E-03 0.003656 0.104E-04 5601.3815
906 -229.400265 0.893E-04 0.209870 0.840E-03 0.003655 0.104E-04 5607.6476
910 -229.400267 0.893E-04 0.209876 0.839E-03 0.003655 0.104E-04 5609.3402
918 -229.400274 0.888E-04 0.209917 0.834E-03 0.003656 0.104E-04 5622.3902
921 -229.400275 0.887E-04 0.209932 0.833E-03 0.003656 0.104E-04 5625.2343
923 -229.400269 0.886E-04 0.209875 0.832E-03 0.003655 0.104E-04 5626.2755
926 -229.400258 0.886E-04 0.209774 0.832E-03 0.003654 0.104E-04 5631.7165
938 -229.400264 0.879E-04 0.209839 0.825E-03 0.003655 0.103E-04 5647.2159
942 -229.400266 0.876E-04 0.209858 0.822E-03 0.003655 0.103E-04 5651.6074
943 -229.400264 0.875E-04 0.209837 0.822E-03 0.003655 0.102E-04 5654.7445
946 -229.400257 0.874E-04 0.209778 0.821E-03 0.003654 0.102E-04 5662.9863
958 -229.400258 0.865E-04 0.209762 0.812E-03 0.003654 0.101E-04 5672.6960
959 -229.400257 0.865E-04 0.209755 0.812E-03 0.003654 0.101E-04 5677.7373
964 -229.400259 0.861E-04 0.209780 0.808E-03 0.003654 0.101E-04 5682.4520
974 -229.400237 0.855E-04 0.209521 0.804E-03 0.003652 0.999E-05 5685.2180
975 -229.400238 0.854E-04 0.209528 0.803E-03 0.003653 0.998E-05 5698.9136
979 -229.400246 0.855E-04 0.209588 0.802E-03 0.003654 0.100E-04 5703.0184
982 -229.400246 0.853E-04 0.209599 0.800E-03 0.003653 0.998E-05 5706.7110
985 -229.400251 0.851E-04 0.209621 0.798E-03 0.003654 0.997E-05 5710.6034
998 -229.400261 0.842E-04 0.209703 0.789E-03 0.003656 0.987E-05 5725.5259
1003 -229.400253 0.841E-04 0.209644 0.789E-03 0.003655 0.986E-05 5728.7405
1009 -229.400246 0.838E-04 0.209597 0.786E-03 0.003653 0.982E-05 5734.8125
1023 -229.400240 0.832E-04 0.209517 0.780E-03 0.003653 0.974E-05 5751.5663
1027 -229.400243 0.830E-04 0.209563 0.778E-03 0.003653 0.972E-05 5754.1072
1029 -229.400241 0.829E-04 0.209551 0.777E-03 0.003653 0.971E-05 5760.4806
1033 -229.400245 0.827E-04 0.209599 0.776E-03 0.003653 0.969E-05 5765.1950
1047 -229.400253 0.825E-04 0.209665 0.773E-03 0.003654 0.967E-05 5781.4193
1055 -229.400246 0.823E-04 0.209610 0.771E-03 0.003653 0.964E-05 5785.7398
1072 -229.400241 0.812E-04 0.209553 0.761E-03 0.003653 0.952E-05 5803.4383
1074 -229.400246 0.814E-04 0.209597 0.762E-03 0.003653 0.955E-05 5805.5263
1078 -229.400270 0.809E-04 0.209788 0.759E-03 0.003657 0.945E-05 5811.9229
1082 -229.400269 0.807E-04 0.209769 0.757E-03 0.003657 0.943E-05 5817.5902
1094 -229.400283 0.810E-04 0.209920 0.759E-03 0.003658 0.946E-05 5827.1980
1095 -229.400284 0.809E-04 0.209922 0.758E-03 0.003658 0.945E-05 5829.7329
1097 -229.400290 0.809E-04 0.209985 0.758E-03 0.003659 0.945E-05 5833.1664
1102 -229.400293 0.805E-04 0.210024 0.755E-03 0.003659 0.941E-05 5836.2371
1118 -229.400287 0.801E-04 0.209959 0.751E-03 0.003658 0.936E-05 5837.5200
1119 -229.400285 0.801E-04 0.209943 0.750E-03 0.003658 0.936E-05 5854.3000
1121 -229.400286 0.799E-04 0.209946 0.749E-03 0.003658 0.934E-05 5857.3055
1127 -229.400289 0.798E-04 0.209978 0.747E-03 0.003659 0.932E-05 5864.1966
1132 -229.400290 0.795E-04 0.209970 0.745E-03 0.003659 0.930E-05 5870.2538
1143 -229.400290 0.791E-04 0.209980 0.741E-03 0.003659 0.924E-05 5877.8700
1145 -229.400290 0.790E-04 0.209978 0.740E-03 0.003659 0.923E-05 5884.6232
1148 -229.400286 0.788E-04 0.209939 0.738E-03 0.003658 0.921E-05 5885.6549
1151 -229.400293 0.790E-04 0.209997 0.740E-03 0.003659 0.923E-05 5887.5052
1167 -229.400290 0.784E-04 0.209942 0.734E-03 0.003659 0.917E-05 5890.0698
1169 -229.400290 0.784E-04 0.209930 0.733E-03 0.003659 0.917E-05 5909.7519
1178 -229.400296 0.781E-04 0.209976 0.730E-03 0.003660 0.914E-05 5916.9122
1186 -229.400298 0.780E-04 0.209996 0.730E-03 0.003660 0.913E-05 5920.6974
1193 -229.400297 0.776E-04 0.209991 0.726E-03 0.003660 0.906E-05 5928.8597
1199 -229.400288 0.776E-04 0.209920 0.726E-03 0.003659 0.906E-05 5938.0098
1203 -229.400292 0.774E-04 0.209951 0.724E-03 0.003659 0.903E-05 5939.8160
1223 -229.400302 0.765E-04 0.210045 0.716E-03 0.003661 0.894E-05 5941.9560
1224 -229.400304 0.765E-04 0.210060 0.716E-03 0.003661 0.894E-05 5963.7657
1235 -229.400312 0.761E-04 0.210133 0.712E-03 0.003662 0.889E-05 5968.7570
1238 -229.400310 0.760E-04 0.210113 0.711E-03 0.003662 0.887E-05 5975.2993
1246 -229.400303 0.757E-04 0.210061 0.709E-03 0.003661 0.884E-05 5979.4748
1254 -229.400303 0.754E-04 0.210064 0.706E-03 0.003661 0.880E-05 5998.5968
1277 -229.400278 0.748E-04 0.209838 0.700E-03 0.003658 0.873E-05 5999.9783
1280 -229.400272 0.747E-04 0.209784 0.699E-03 0.003657 0.872E-05 6012.1794
1283 -229.400274 0.746E-04 0.209800 0.698E-03 0.003657 0.871E-05 6015.4454
1289 -229.400272 0.743E-04 0.209789 0.696E-03 0.003657 0.868E-05 6019.6741
1297 -229.400271 0.741E-04 0.209791 0.694E-03 0.003657 0.865E-05 6025.8154
1301 -229.400263 0.740E-04 0.209734 0.693E-03 0.003656 0.864E-05 6029.5564
1312 -229.400264 0.735E-04 0.209747 0.688E-03 0.003656 0.858E-05 6039.2781
1315 -229.400289 0.729E-04 0.209954 0.684E-03 0.003659 0.850E-05 6042.0632
1335 -229.400292 0.721E-04 0.209958 0.676E-03 0.003659 0.841E-05 6046.4289
1370 -229.400293 0.708E-04 0.209946 0.664E-03 0.003660 0.827E-05 6066.2030
1378 -229.400298 0.705E-04 0.209999 0.661E-03 0.003660 0.823E-05 6069.1926
1386 -229.400295 0.702E-04 0.209966 0.659E-03 0.003660 0.819E-05 6073.0073
1403 -229.400309 0.699E-04 0.210084 0.656E-03 0.003661 0.816E-05 6074.8051
1413 -229.400308 0.697E-04 0.210097 0.654E-03 0.003661 0.813E-05 6081.9549
1436 -229.400317 0.693E-04 0.210177 0.650E-03 0.003662 0.809E-05 6085.1330
1437 -229.400319 0.693E-04 0.210195 0.650E-03 0.003663 0.809E-05 6089.3336
1443 -229.400318 0.693E-04 0.210177 0.649E-03 0.003662 0.810E-05 6090.8640
1456 -229.400316 0.689E-04 0.210163 0.646E-03 0.003662 0.805E-05 6103.0893
1499 -229.400304 0.672E-04 0.210008 0.630E-03 0.003662 0.784E-05 6112.1214
1504 -229.400310 0.671E-04 0.210061 0.630E-03 0.003662 0.783E-05 6115.0995
1514 -229.400312 0.670E-04 0.210071 0.628E-03 0.003662 0.781E-05 6124.0302
1524 -229.400315 0.667E-04 0.210121 0.625E-03 0.003663 0.777E-05 6131.6624
1546 -229.400298 0.663E-04 0.209925 0.621E-03 0.003661 0.775E-05 6133.3448
1568 -229.400303 0.658E-04 0.209946 0.616E-03 0.003662 0.769E-05 6140.4634
1606 -229.400306 0.648E-04 0.209945 0.606E-03 0.003663 0.758E-05 6155.5166
1630 -229.400303 0.642E-04 0.209929 0.601E-03 0.003662 0.751E-05 6168.8769
1664 -229.400307 0.638E-04 0.209951 0.598E-03 0.003663 0.745E-05 6174.5311
1672 -229.400304 0.636E-04 0.209936 0.595E-03 0.003663 0.742E-05 6175.7772
1685 -229.400307 0.633E-04 0.209971 0.593E-03 0.003663 0.738E-05 6185.7918
1706 -229.400316 0.629E-04 0.210061 0.589E-03 0.003664 0.734E-05 6187.9579
1747 -229.400315 0.621E-04 0.210021 0.582E-03 0.003664 0.725E-05 6191.7439
1749 -229.400316 0.621E-04 0.210028 0.582E-03 0.003664 0.725E-05 6204.8437
1767 -229.400313 0.619E-04 0.209995 0.579E-03 0.003664 0.722E-05 6212.4701
1769 -229.400311 0.619E-04 0.209978 0.580E-03 0.003664 0.722E-05 6214.8663
1786 -229.400304 0.616E-04 0.209906 0.576E-03 0.003663 0.719E-05 6218.0176
1804 -229.400312 0.612E-04 0.209975 0.573E-03 0.003664 0.716E-05 6222.6838
1807 -229.400315 0.612E-04 0.210001 0.572E-03 0.003664 0.715E-05 6224.1445
1826 -229.400318 0.610E-04 0.210029 0.570E-03 0.003665 0.713E-05 6230.8895
1827 -229.400319 0.609E-04 0.210037 0.570E-03 0.003665 0.712E-05 6234.0914
1836 -229.400315 0.607E-04 0.209995 0.568E-03 0.003664 0.710E-05 6235.2477
1844 -229.400315 0.607E-04 0.209984 0.567E-03 0.003664 0.710E-05 6240.7593
1888 -229.400311 0.577E-04 0.209961 0.542E-03 0.003664 0.672E-05 6262.0268
1916 -229.400318 0.572E-04 0.210013 0.538E-03 0.003665 0.666E-05 6270.2228
1925 -229.400319 0.571E-04 0.210015 0.536E-03 0.003665 0.664E-05 6271.3895
1939 -229.400322 0.567E-04 0.210022 0.533E-03 0.003666 0.661E-05 6279.1430
1963 -229.400324 0.564E-04 0.210030 0.530E-03 0.003666 0.657E-05 6283.5280
1975 -229.400320 0.561E-04 0.209986 0.527E-03 0.003665 0.654E-05 6291.0016
1992 -229.400317 0.557E-04 0.209969 0.524E-03 0.003665 0.650E-05 6292.4144
2041 -229.400313 0.550E-04 0.209909 0.515E-03 0.003665 0.642E-05 6293.7791
2046 -229.400312 0.549E-04 0.209903 0.515E-03 0.003665 0.642E-05 6302.8813
2053 -229.400312 0.548E-04 0.209898 0.514E-03 0.003665 0.641E-05 6315.0443
2077 -229.400304 0.545E-04 0.209824 0.511E-03 0.003664 0.637E-05 6318.6442
2081 -229.400299 0.545E-04 0.209781 0.510E-03 0.003663 0.637E-05 6321.3309
2104 -229.400315 0.531E-04 0.209919 0.500E-03 0.003665 0.618E-05 6328.0751
2105 -229.400316 0.531E-04 0.209939 0.501E-03 0.003665 0.618E-05 6347.3963
2143 -229.400306 0.527E-04 0.209818 0.496E-03 0.003665 0.613E-05 6350.8958
2224 -229.400312 0.516E-04 0.209859 0.485E-03 0.003665 0.601E-05 6353.7085
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.666008865092445E-003
-------
.. >>>>> [ RES MEM : 14.732597 GB ] [ VIRT MEM : 34.379852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177185.970167 s ] [ CPU TIME: 6839119.977253 s ] <<<<< ..
* Number of generators 10485728
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.658127 GB ] [ VIRT MEM : 34.304653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177186.218016 s ] [ CPU TIME: 6839120.224335 s ] <<<<< ..
* Number of selectors 10485728
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9645012188705937
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.37335002
# PT2 -0.02696777 0.00005132
# rPT2 -0.02686927 0.00005113
#
# E+PT2 -229.40031779 0.00005132
# E+rPT2 -229.40021929 0.00005113
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 2.140009191924598E-003
E = -229.373350019563
Variance = 0.209910426091860 +/- 4.828763045890804E-004
PT norm = 6.054757522058538E-002 +/- 4.932229474011171E-005
PT2 = -2.696776861197275E-002 +/- 5.131692581560468E-005
rPT2 = -2.686926564591630E-002 +/- 5.112948467153124E-005
E+PT2 = -229.400317788175 +/- 5.131692581560468E-005
E+rPT2 = -229.400219285209 +/- 5.112948467153124E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.151571487084
Vee = 238.398564200253
Vecp = 0.000000000000000E+000
T = 229.271427504060
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0320 -229.41158251
-0.0381 -229.41076823
-0.0445 -229.41120711
-0.0523 -229.41049131
-0.0604 -229.41042449
-0.0703 -229.40990906
-0.0811 -229.40985003
=========== ===================
* Number of unique alpha determinants 935763
* Number of unique beta determinants 935982
* Saved determinants 20971520
.. >>>>> [ RES MEM : 12.574184 GB ] [ VIRT MEM : 23.439018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177570.665467 s ] [ CPU TIME: 6843236.600747 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) 34.28805133327842
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3733500196 0.002140 0.927E-03
1 -229.3795838232 0.001776 0.735E-04
2 -229.3797185739 0.001794 0.692E-05
3 -229.3797380585 0.001808 0.114E-05
4 -229.3797427132 0.001808 0.299E-06
5 -229.3797438942 0.001806 0.696E-07
6 -229.3797441698 0.001805 0.159E-07
7 -229.3797442338 0.001806 0.381E-08
8 -229.3797442486 0.001806 0.965E-09
9 -229.3797442521 0.001806 0.230E-09
10 -229.3797442530 0.001806 0.599E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.459160 GB ] [ VIRT MEM : 49.080151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180572.798771 s ] [ CPU TIME: 6856598.876113 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.427967 GB ] [ VIRT MEM : 23.296440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180575.087165 s ] [ CPU TIME: 6856601.159222 s ] <<<<< ..
* Energy of state 1 -229.3797442529774
* S^2 of state 1 0.1806024535523166E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.414631 GB ] [ VIRT MEM : 23.282276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180704.866187 s ] [ CPU TIME: 6857542.299610 s ] <<<<< ..
* Number of generators 20971447
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.519173 GB ] [ VIRT MEM : 23.496834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180716.969718 s ] [ CPU TIME: 6857798.632586 s ] <<<<< ..
* Number of selectors 20971447
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3797442529774
.. >>>>> [ RES MEM : 15.937721 GB ] [ VIRT MEM : 26.899513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180728.368845 s ] [ CPU TIME: 6858573.240942 s ] <<<<< ..
* Number of generators 20971447
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.937721 GB ] [ VIRT MEM : 26.899513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180728.810337 s ] [ CPU TIME: 6858573.682254 s ] <<<<< ..
* Number of selectors 20971447
* pt2_n_tasks_max 638
* Number of tasks 21413941
* Number of fragmented tasks 9089
* Number of threads for PT2 128
* Memory (Gb) 34.37288745377213
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.401380 0.262E-02 0.172411 0.215E-01 0.002861 0.330E-03 1657.6887
4 -229.401808 0.182E-02 0.180306 0.168E-01 0.002872 0.223E-03 1929.0855
5 -229.401605 0.139E-02 0.179337 0.127E-01 0.002837 0.172E-03 2163.8761
6 -229.401399 0.114E-02 0.176260 0.107E-01 0.002828 0.139E-03 2407.4940
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851 -229.402332 0.916E-04 0.181334 0.866E-03 0.002976 0.106E-04 10853.9839
861 -229.402312 0.911E-04 0.181152 0.862E-03 0.002974 0.106E-04 10875.0109
872 -229.402302 0.904E-04 0.181046 0.855E-03 0.002973 0.105E-04 10908.0388
876 -229.402297 0.903E-04 0.181002 0.854E-03 0.002972 0.105E-04 10915.4720
877 -229.402298 0.902E-04 0.181008 0.853E-03 0.002972 0.105E-04 10927.6370
880 -229.402296 0.899E-04 0.180990 0.851E-03 0.002972 0.104E-04 10935.0147
885 -229.402288 0.897E-04 0.180926 0.849E-03 0.002971 0.104E-04 10942.3809
887 -229.402292 0.896E-04 0.180962 0.848E-03 0.002972 0.104E-04 10950.0418
892 -229.402297 0.893E-04 0.181025 0.846E-03 0.002972 0.104E-04 10974.8622
903 -229.402283 0.889E-04 0.180876 0.841E-03 0.002971 0.103E-04 11007.9491
913 -229.402276 0.883E-04 0.180818 0.835E-03 0.002970 0.102E-04 11020.1338
914 -229.402274 0.882E-04 0.180800 0.835E-03 0.002969 0.102E-04 11023.1143
918 -229.402263 0.880E-04 0.180706 0.833E-03 0.002968 0.102E-04 11030.7726
919 -229.402261 0.879E-04 0.180685 0.832E-03 0.002968 0.102E-04 11058.0367
933 -229.402272 0.873E-04 0.180820 0.828E-03 0.002969 0.101E-04 11067.9342
935 -229.402273 0.872E-04 0.180823 0.826E-03 0.002969 0.101E-04 11072.3696
943 -229.402264 0.868E-04 0.180741 0.823E-03 0.002968 0.101E-04 11108.1172
947 -229.402259 0.865E-04 0.180698 0.819E-03 0.002967 0.100E-04 11113.5147
949 -229.402262 0.863E-04 0.180739 0.818E-03 0.002967 0.100E-04 11118.0409
951 -229.402264 0.861E-04 0.180763 0.816E-03 0.002968 0.998E-05 11124.4362
958 -229.402251 0.858E-04 0.180659 0.813E-03 0.002966 0.994E-05 11141.0703
962 -229.402250 0.856E-04 0.180651 0.812E-03 0.002966 0.992E-05 11150.5140
966 -229.402253 0.853E-04 0.180692 0.809E-03 0.002966 0.989E-05 11165.0971
974 -229.402248 0.850E-04 0.180640 0.806E-03 0.002965 0.984E-05 11168.4200
979 -229.402250 0.846E-04 0.180646 0.802E-03 0.002966 0.979E-05 11195.0401
981 -229.402256 0.845E-04 0.180730 0.803E-03 0.002966 0.978E-05 11200.1232
984 -229.402248 0.844E-04 0.180649 0.802E-03 0.002965 0.977E-05 11205.2398
986 -229.402245 0.843E-04 0.180624 0.800E-03 0.002965 0.975E-05 11213.4813
988 -229.402242 0.842E-04 0.180606 0.799E-03 0.002965 0.974E-05 11217.0193
996 -229.402238 0.837E-04 0.180551 0.794E-03 0.002964 0.969E-05 11239.5485
1001 -229.402245 0.836E-04 0.180616 0.793E-03 0.002965 0.969E-05 11244.7498
1007 -229.402240 0.836E-04 0.180576 0.793E-03 0.002964 0.968E-05 11256.6795
1021 -229.402238 0.828E-04 0.180569 0.785E-03 0.002964 0.959E-05 11297.2473
1024 -229.402238 0.826E-04 0.180571 0.783E-03 0.002964 0.956E-05 11304.5582
1030 -229.402240 0.821E-04 0.180603 0.779E-03 0.002964 0.952E-05 11312.8923
1043 -229.402249 0.818E-04 0.180720 0.777E-03 0.002965 0.947E-05 11334.9974
1046 -229.402250 0.816E-04 0.180714 0.775E-03 0.002965 0.944E-05 11338.1187
1051 -229.402250 0.815E-04 0.180707 0.773E-03 0.002965 0.943E-05 11351.7072
1067 -229.402264 0.811E-04 0.180848 0.770E-03 0.002966 0.936E-05 11380.1800
1069 -229.402264 0.809E-04 0.180847 0.769E-03 0.002967 0.935E-05 11383.2612
1071 -229.402259 0.809E-04 0.180801 0.768E-03 0.002966 0.934E-05 11391.2155
1074 -229.402258 0.808E-04 0.180794 0.768E-03 0.002966 0.934E-05 11397.3734
1075 -229.402259 0.807E-04 0.180809 0.767E-03 0.002966 0.933E-05 11401.9238
1077 -229.402257 0.806E-04 0.180794 0.766E-03 0.002966 0.932E-05 11406.5825
1088 -229.402256 0.799E-04 0.180765 0.760E-03 0.002966 0.924E-05 11435.0242
1089 -229.402258 0.799E-04 0.180774 0.759E-03 0.002966 0.923E-05 11445.5341
1111 -229.402271 0.789E-04 0.180921 0.750E-03 0.002967 0.912E-05 11473.8275
1112 -229.402270 0.788E-04 0.180914 0.749E-03 0.002967 0.911E-05 11491.8975
1117 -229.402269 0.786E-04 0.180887 0.748E-03 0.002967 0.909E-05 11499.2395
1138 -229.402284 0.779E-04 0.181026 0.741E-03 0.002969 0.900E-05 11531.3049
1142 -229.402285 0.776E-04 0.181032 0.739E-03 0.002969 0.897E-05 11540.1433
1155 -229.402286 0.766E-04 0.181058 0.731E-03 0.002969 0.884E-05 11568.1741
1162 -229.402284 0.762E-04 0.181039 0.728E-03 0.002969 0.879E-05 11580.3129
1164 -229.402283 0.761E-04 0.181031 0.726E-03 0.002969 0.878E-05 11582.9776
1165 -229.402289 0.763E-04 0.181080 0.728E-03 0.002970 0.880E-05 11590.5107
1166 -229.402288 0.762E-04 0.181076 0.727E-03 0.002969 0.880E-05 11591.8383
1167 -229.402285 0.762E-04 0.181054 0.727E-03 0.002969 0.879E-05 11594.1451
1183 -229.402294 0.755E-04 0.181127 0.721E-03 0.002970 0.872E-05 11637.3445
1201 -229.402289 0.747E-04 0.181100 0.713E-03 0.002969 0.863E-05 11662.5592
1207 -229.402288 0.745E-04 0.181090 0.711E-03 0.002969 0.860E-05 11673.0781
1208 -229.402287 0.744E-04 0.181079 0.710E-03 0.002969 0.859E-05 11676.6060
1212 -229.402288 0.742E-04 0.181089 0.708E-03 0.002969 0.857E-05 11683.2006
1213 -229.402286 0.742E-04 0.181070 0.708E-03 0.002969 0.856E-05 11684.7334
1214 -229.402283 0.742E-04 0.181046 0.708E-03 0.002969 0.856E-05 11691.9679
1215 -229.402286 0.742E-04 0.181071 0.708E-03 0.002969 0.856E-05 11699.6852
1237 -229.402285 0.733E-04 0.181053 0.699E-03 0.002969 0.847E-05 11727.0232
1239 -229.402287 0.732E-04 0.181068 0.698E-03 0.002969 0.846E-05 11734.4602
1252 -229.402297 0.728E-04 0.181129 0.694E-03 0.002971 0.842E-05 11756.9158
1258 -229.402298 0.727E-04 0.181149 0.693E-03 0.002971 0.841E-05 11765.1953
1260 -229.402298 0.726E-04 0.181139 0.692E-03 0.002971 0.840E-05 11768.6399
1263 -229.402294 0.725E-04 0.181096 0.691E-03 0.002971 0.839E-05 11778.1527
1268 -229.402288 0.724E-04 0.181045 0.689E-03 0.002970 0.837E-05 11785.4492
1273 -229.402286 0.724E-04 0.181019 0.689E-03 0.002970 0.837E-05 11793.3983
1286 -229.402297 0.720E-04 0.181106 0.685E-03 0.002971 0.832E-05 11824.4537
1292 -229.402297 0.715E-04 0.181083 0.682E-03 0.002971 0.825E-05 11828.8584
1302 -229.402295 0.711E-04 0.181049 0.678E-03 0.002971 0.821E-05 11856.9246
1308 -229.402302 0.710E-04 0.181097 0.677E-03 0.002972 0.819E-05 11860.1737
1311 -229.402298 0.709E-04 0.181059 0.676E-03 0.002972 0.818E-05 11862.5767
1317 -229.402298 0.707E-04 0.181055 0.674E-03 0.002972 0.816E-05 11873.1923
1320 -229.402301 0.709E-04 0.181098 0.677E-03 0.002972 0.816E-05 11888.0785
1325 -229.402301 0.706E-04 0.181105 0.675E-03 0.002972 0.813E-05 11894.5240
1342 -229.402308 0.701E-04 0.181179 0.670E-03 0.002973 0.807E-05 11914.3440
1344 -229.402306 0.700E-04 0.181156 0.670E-03 0.002973 0.806E-05 11918.0573
1346 -229.402308 0.700E-04 0.181172 0.669E-03 0.002973 0.806E-05 11922.9707
1364 -229.402302 0.694E-04 0.181124 0.664E-03 0.002972 0.799E-05 11954.5947
1367 -229.402300 0.693E-04 0.181099 0.663E-03 0.002972 0.797E-05 11956.2814
1373 -229.402295 0.690E-04 0.181048 0.660E-03 0.002971 0.795E-05 11967.5939
1381 -229.402297 0.689E-04 0.181078 0.659E-03 0.002972 0.792E-05 11980.8151
1385 -229.402296 0.687E-04 0.181060 0.658E-03 0.002971 0.791E-05 11990.7067
1398 -229.402303 0.687E-04 0.181139 0.658E-03 0.002972 0.790E-05 12007.3623
1400 -229.402300 0.688E-04 0.181127 0.659E-03 0.002972 0.790E-05 12010.3829
1402 -229.402302 0.687E-04 0.181136 0.658E-03 0.002972 0.789E-05 12026.1541
1421 -229.402318 0.681E-04 0.181260 0.654E-03 0.002974 0.782E-05 12046.4688
1426 -229.402317 0.680E-04 0.181243 0.652E-03 0.002974 0.781E-05 12055.8885
1439 -229.402308 0.677E-04 0.181183 0.649E-03 0.002973 0.778E-05 12065.9551
1459 -229.402314 0.675E-04 0.181249 0.647E-03 0.002973 0.775E-05 12072.1565
1471 -229.402311 0.671E-04 0.181222 0.643E-03 0.002973 0.771E-05 12077.6600
1494 -229.402300 0.664E-04 0.181128 0.635E-03 0.002972 0.763E-05 12102.1433
1521 -229.402294 0.657E-04 0.181074 0.629E-03 0.002971 0.755E-05 12117.3126
1545 -229.402301 0.652E-04 0.181120 0.626E-03 0.002972 0.749E-05 12136.1437
1548 -229.402299 0.651E-04 0.181105 0.625E-03 0.002972 0.748E-05 12139.0984
1556 -229.402303 0.651E-04 0.181137 0.624E-03 0.002972 0.746E-05 12143.5749
1562 -229.402303 0.651E-04 0.181147 0.625E-03 0.002972 0.746E-05 12147.2628
1578 -229.402298 0.646E-04 0.181122 0.620E-03 0.002971 0.741E-05 12160.7863
1596 -229.402304 0.637E-04 0.181158 0.612E-03 0.002972 0.729E-05 12169.8483
1630 -229.402290 0.632E-04 0.181002 0.607E-03 0.002971 0.724E-05 12200.6787
1652 -229.402297 0.628E-04 0.181091 0.603E-03 0.002971 0.720E-05 12209.3774
1681 -229.402300 0.625E-04 0.181141 0.599E-03 0.002972 0.716E-05 12227.3233
1685 -229.402302 0.624E-04 0.181156 0.598E-03 0.002972 0.715E-05 12234.2983
1691 -229.402307 0.623E-04 0.181201 0.597E-03 0.002972 0.715E-05 12236.2365
1696 -229.402303 0.622E-04 0.181167 0.596E-03 0.002972 0.713E-05 12241.5073
1715 -229.402303 0.619E-04 0.181176 0.593E-03 0.002972 0.709E-05 12255.0440
1728 -229.402301 0.615E-04 0.181150 0.590E-03 0.002972 0.706E-05 12264.2338
1758 -229.402293 0.608E-04 0.181062 0.583E-03 0.002971 0.698E-05 12280.4409
1772 -229.402291 0.606E-04 0.181037 0.581E-03 0.002971 0.695E-05 12286.7537
1786 -229.402295 0.604E-04 0.181078 0.579E-03 0.002971 0.693E-05 12298.4823
1814 -229.402281 0.589E-04 0.180944 0.567E-03 0.002970 0.673E-05 12315.3546
1825 -229.402281 0.587E-04 0.180940 0.565E-03 0.002970 0.671E-05 12328.9697
1844 -229.402289 0.585E-04 0.181003 0.563E-03 0.002971 0.668E-05 12335.5860
1855 -229.402284 0.583E-04 0.180949 0.561E-03 0.002970 0.666E-05 12350.7159
1868 -229.402285 0.581E-04 0.180974 0.559E-03 0.002970 0.663E-05 12355.4274
1892 -229.402273 0.577E-04 0.180850 0.555E-03 0.002969 0.659E-05 12378.8546
1901 -229.402276 0.576E-04 0.180865 0.554E-03 0.002969 0.658E-05 12388.9497
1946 -229.402270 0.570E-04 0.180811 0.548E-03 0.002969 0.652E-05 12414.4145
1967 -229.402269 0.567E-04 0.180796 0.545E-03 0.002969 0.648E-05 12418.1546
1977 -229.402273 0.566E-04 0.180821 0.544E-03 0.002969 0.647E-05 12424.6756
2001 -229.402273 0.563E-04 0.180823 0.541E-03 0.002969 0.644E-05 12438.8835
2009 -229.402272 0.562E-04 0.180827 0.540E-03 0.002969 0.642E-05 12443.8661
2047 -229.402250 0.549E-04 0.180638 0.529E-03 0.002966 0.626E-05 12476.6465
2061 -229.402261 0.548E-04 0.180720 0.528E-03 0.002968 0.626E-05 12486.3491
2091 -229.402267 0.544E-04 0.180794 0.524E-03 0.002968 0.621E-05 12505.0590
2105 -229.402265 0.542E-04 0.180777 0.522E-03 0.002968 0.619E-05 12507.3323
2116 -229.402268 0.541E-04 0.180813 0.521E-03 0.002968 0.618E-05 12524.0053
2137 -229.402265 0.539E-04 0.180771 0.518E-03 0.002968 0.615E-05 12537.1070
2191 -229.402270 0.530E-04 0.180783 0.510E-03 0.002969 0.607E-05 12541.3246
2196 -229.402270 0.530E-04 0.180777 0.509E-03 0.002969 0.606E-05 12566.0304
2202 -229.402272 0.529E-04 0.180791 0.508E-03 0.002969 0.605E-05 12572.3011
2213 -229.402279 0.530E-04 0.180850 0.509E-03 0.002970 0.606E-05 12577.1489
2242 -229.402283 0.530E-04 0.180890 0.508E-03 0.002971 0.606E-05 12594.7041
2243 -229.402283 0.530E-04 0.180883 0.508E-03 0.002970 0.606E-05 12608.1329
2272 -229.402286 0.527E-04 0.180905 0.506E-03 0.002971 0.603E-05 12623.8437
2291 -229.402284 0.525E-04 0.180876 0.503E-03 0.002971 0.601E-05 12626.2328
2292 -229.402283 0.525E-04 0.180872 0.503E-03 0.002971 0.601E-05 12631.9082
2339 -229.402290 0.518E-04 0.180919 0.497E-03 0.002972 0.592E-05 12660.7623
2349 -229.402290 0.516E-04 0.180909 0.495E-03 0.002972 0.591E-05 12662.3528
2357 -229.402291 0.516E-04 0.180939 0.495E-03 0.002972 0.590E-05 12665.6180
2384 -229.402295 0.512E-04 0.180980 0.492E-03 0.002972 0.586E-05 12685.1208
2390 -229.402294 0.512E-04 0.180975 0.491E-03 0.002972 0.586E-05 12696.7664
2430 -229.402289 0.508E-04 0.180920 0.487E-03 0.002971 0.581E-05 12711.8970
2435 -229.402292 0.507E-04 0.180950 0.486E-03 0.002972 0.580E-05 12716.4416
2444 -229.402291 0.507E-04 0.180937 0.486E-03 0.002972 0.580E-05 12722.5978
2491 -229.402294 0.503E-04 0.180975 0.482E-03 0.002972 0.575E-05 12754.8184
2499 -229.402290 0.502E-04 0.180948 0.481E-03 0.002971 0.574E-05 12764.0353
2528 -229.402293 0.499E-04 0.180978 0.478E-03 0.002972 0.571E-05 12778.9222
2543 -229.402290 0.497E-04 0.180966 0.477E-03 0.002971 0.568E-05 12792.5410
2575 -229.402289 0.493E-04 0.180963 0.473E-03 0.002971 0.564E-05 12802.9813
2582 -229.402289 0.491E-04 0.180962 0.471E-03 0.002971 0.563E-05 12808.3647
2593 -229.402293 0.492E-04 0.181005 0.471E-03 0.002971 0.563E-05 12819.5396
2643 -229.402287 0.486E-04 0.180956 0.466E-03 0.002970 0.557E-05 12842.7364
2647 -229.402286 0.486E-04 0.180954 0.466E-03 0.002970 0.557E-05 12847.5022
2662 -229.402292 0.475E-04 0.180999 0.457E-03 0.002971 0.542E-05 12854.6318
2685 -229.402293 0.473E-04 0.181003 0.455E-03 0.002971 0.540E-05 12880.5129
2699 -229.402289 0.472E-04 0.180981 0.454E-03 0.002971 0.539E-05 12886.0789
2729 -229.402287 0.469E-04 0.180970 0.451E-03 0.002970 0.535E-05 12891.2751
2738 -229.402286 0.468E-04 0.180954 0.450E-03 0.002970 0.534E-05 12905.1097
2757 -229.402281 0.466E-04 0.180911 0.448E-03 0.002970 0.532E-05 12912.0852
2795 -229.402279 0.463E-04 0.180890 0.445E-03 0.002970 0.528E-05 12937.6174
2816 -229.402278 0.460E-04 0.180887 0.443E-03 0.002970 0.525E-05 12950.1392
2842 -229.402278 0.458E-04 0.180891 0.440E-03 0.002969 0.524E-05 12958.8444
2849 -229.402276 0.458E-04 0.180879 0.440E-03 0.002969 0.523E-05 12964.4704
2860 -229.402276 0.457E-04 0.180883 0.439E-03 0.002969 0.522E-05 12978.5825
2869 -229.402275 0.456E-04 0.180874 0.438E-03 0.002969 0.521E-05 12988.3927
2900 -229.402272 0.453E-04 0.180838 0.435E-03 0.002969 0.518E-05 13006.7800
2955 -229.402273 0.448E-04 0.180870 0.430E-03 0.002969 0.512E-05 13029.0088
2956 -229.402272 0.448E-04 0.180858 0.430E-03 0.002968 0.512E-05 13069.6245
3026 -229.402263 0.443E-04 0.180789 0.426E-03 0.002967 0.507E-05 13071.5656
3086 -229.402249 0.425E-04 0.180669 0.410E-03 0.002965 0.485E-05 13072.7870
3088 -229.402249 0.425E-04 0.180667 0.410E-03 0.002966 0.485E-05 13075.7168
3098 -229.402248 0.424E-04 0.180660 0.409E-03 0.002965 0.484E-05 13076.7700
3109 -229.402245 0.424E-04 0.180627 0.408E-03 0.002965 0.483E-05 13077.9483
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.964946091494410E-003
-------
.. >>>>> [ RES MEM : 19.366650 GB ] [ VIRT MEM : 40.811272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193885.729257 s ] [ CPU TIME: 8522075.240411 s ] <<<<< ..
* Number of generators 20971447
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.366669 GB ] [ VIRT MEM : 40.811272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193886.200118 s ] [ CPU TIME: 8522075.710455 s ] <<<<< ..
* Number of selectors 20971447
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9704383198526810
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.37974425
# PT2 -0.02249984 0.00004232
# rPT2 -0.02243332 0.00004219
#
# E+PT2 -229.40224409 0.00004232
# E+rPT2 -229.40217758 0.00004219
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 1.806024535523166E-003
E = -229.379744252977
Variance = 0.180617243161207 +/- 4.077036319330854E-004
PT norm = 5.445131854688562E-002 +/- 4.429696097712297E-005
PT2 = -2.249983807944551E-002 +/- 4.231861001052802E-005
rPT2 = -2.243332448170426E-002 +/- 4.219350853231868E-005
E+PT2 = -229.402244091057 +/- 4.231861001052802E-005
E+rPT2 = -229.402177577459 +/- 4.219350853231868E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.145321804543
Vee = 238.375702106333
Vecp = 0.000000000000000E+000
T = 229.281645682025
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0269 -229.41208100
-0.0320 -229.41183621
-0.0381 -229.41125522
-0.0445 -229.41139270
-0.0523 -229.41084182
-0.0604 -229.41071405
-0.0703 -229.41026150
=========== ===================
* Number of unique alpha determinants 1609176
* Number of unique beta determinants 1609751
* Saved determinants 41943040
.. >>>>> [ RES MEM : 21.807121 GB ] [ VIRT MEM : 33.064667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195085.143768 s ] [ CPU TIME: 8531801.675114 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 67.19962036609650
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3797442529 0.001806 0.769E-03
1 -229.3850760612 0.001469 0.474E-04
2 -229.3851892602 0.001484 0.438E-05
3 -229.3852050786 0.001495 0.102E-05
4 -229.3852094297 0.001496 0.282E-06
5 -229.3852105783 0.001494 0.722E-07
6 -229.3852108591 0.001494 0.166E-07
7 -229.3852109305 0.001494 0.409E-08
8 -229.3852109473 0.001494 0.969E-09
9 -229.3852109512 0.001494 0.254E-09
10 -229.3852109522 0.001494 0.647E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.576206 GB ] [ VIRT MEM : 84.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204545.286684 s ] [ CPU TIME: 8559692.442334 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.513741 GB ] [ VIRT MEM : 32.798347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204549.570674 s ] [ CPU TIME: 8559696.704586 s ] <<<<< ..
* Energy of state 1 -229.3852109522344
* S^2 of state 1 0.1494315980112639E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 21.507080 GB ] [ VIRT MEM : 32.798347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204854.748646 s ] [ CPU TIME: 8561775.324334 s ] <<<<< ..
* Number of generators 41942882
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.434223 GB ] [ VIRT MEM : 33.707893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204880.004476 s ] [ CPU TIME: 8562125.171769 s ] <<<<< ..
* Number of selectors 41942882
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3852109522344
.. >>>>> [ RES MEM : 28.777626 GB ] [ VIRT MEM : 40.005260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204905.989468 s ] [ CPU TIME: 8563955.653478 s ] <<<<< ..
* Number of generators 41942882
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.777626 GB ] [ VIRT MEM : 40.005260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204906.928603 s ] [ CPU TIME: 8563956.592243 s ] <<<<< ..
* Number of selectors 41942882
* pt2_n_tasks_max 638
* Number of tasks 42407355
* Number of fragmented tasks 9826
* Number of threads for PT2 128
* Memory (Gb) 36.65960326842963
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.404603 0.376E-02 0.163419 0.356E-01 0.002445 0.408E-03 3336.4852
4 -229.404895 0.254E-02 0.166422 0.241E-01 0.002472 0.276E-03 3881.9174
5 -229.404558 0.196E-02 0.163968 0.184E-01 0.002421 0.215E-03 4394.1280
6 -229.404757 0.159E-02 0.164457 0.148E-01 0.002458 0.178E-03 4907.4695
7 -229.404562 0.135E-02 0.162971 0.125E-01 0.002435 0.151E-03 5263.2837
8 -229.404673 0.116E-02 0.163422 0.108E-01 0.002456 0.132E-03 5706.3360
9 -229.404307 0.109E-02 0.159842 0.102E-01 0.002416 0.123E-03 6050.0627
10 -229.404196 0.979E-03 0.158071 0.924E-02 0.002416 0.110E-03 6162.2436
11 -229.404238 0.884E-03 0.158037 0.834E-02 0.002428 0.994E-04 6224.1644
12 -229.403759 0.944E-03 0.153507 0.892E-02 0.002374 0.106E-03 6457.1047
13 -229.404147 0.954E-03 0.157782 0.930E-02 0.002411 0.104E-03 6499.2404
14 -229.404099 0.883E-03 0.157278 0.861E-02 0.002406 0.967E-04 6727.1117
15 -229.404142 0.822E-03 0.157747 0.801E-02 0.002409 0.900E-04 6858.5471
16 -229.404166 0.768E-03 0.158097 0.749E-02 0.002409 0.841E-04 6865.1796
17 -229.404042 0.732E-03 0.156892 0.713E-02 0.002396 0.801E-04 6927.1866
18 -229.404113 0.693E-03 0.157465 0.674E-02 0.002405 0.761E-04 7074.1675
19 -229.404160 0.657E-03 0.158460 0.645E-02 0.002405 0.719E-04 7324.2998
20 -229.403987 0.646E-03 0.156779 0.635E-02 0.002386 0.709E-04 7594.7513
21 -229.404057 0.618E-03 0.157878 0.614E-02 0.002389 0.674E-04 7633.8607
22 -229.403840 0.629E-03 0.155875 0.619E-02 0.002363 0.692E-04 7693.4864
23 -229.403751 0.607E-03 0.154834 0.600E-02 0.002357 0.664E-04 7763.2833
24 -229.403664 0.588E-03 0.154067 0.579E-02 0.002347 0.644E-04 7885.3423
25 -229.403627 0.565E-03 0.153627 0.557E-02 0.002343 0.619E-04 7960.8657
26 -229.403624 0.542E-03 0.153428 0.536E-02 0.002345 0.594E-04 7990.2634
27 -229.403654 0.522E-03 0.153900 0.517E-02 0.002346 0.572E-04 8201.6112
28 -229.403705 0.506E-03 0.154064 0.499E-02 0.002355 0.558E-04 8376.5633
29 -229.403666 0.489E-03 0.153848 0.482E-02 0.002349 0.543E-04 8511.9772
30 -229.403580 0.481E-03 0.153053 0.472E-02 0.002338 0.535E-04 8707.0267
31 -229.403571 0.465E-03 0.153145 0.456E-02 0.002335 0.518E-04 8745.8861
32 -229.403640 0.455E-03 0.153843 0.447E-02 0.002342 0.507E-04 8900.5661
33 -229.403646 0.441E-03 0.153785 0.434E-02 0.002344 0.491E-04 8929.5052
34 -229.403748 0.439E-03 0.154774 0.431E-02 0.002355 0.490E-04 9114.3937
35 -229.403834 0.435E-03 0.155551 0.426E-02 0.002364 0.485E-04 9180.9994
36 -229.403818 0.423E-03 0.155388 0.414E-02 0.002362 0.471E-04 9228.9639
37 -229.403810 0.411E-03 0.155341 0.402E-02 0.002361 0.458E-04 9310.6396
38 -229.403652 0.430E-03 0.153852 0.419E-02 0.002343 0.481E-04 9330.7221
39 -229.403665 0.419E-03 0.153738 0.409E-02 0.002347 0.470E-04 9434.5418
40 -229.403718 0.412E-03 0.154246 0.401E-02 0.002353 0.462E-04 9493.8441
41 -229.403755 0.403E-03 0.154668 0.393E-02 0.002356 0.451E-04 9583.8185
42 -229.403702 0.397E-03 0.154022 0.389E-02 0.002352 0.442E-04 9635.3172
43 -229.403615 0.398E-03 0.153117 0.391E-02 0.002344 0.440E-04 9799.4387
45 -229.403725 0.388E-03 0.153797 0.377E-02 0.002362 0.443E-04 9865.3137
46 -229.403686 0.381E-03 0.153563 0.370E-02 0.002356 0.437E-04 9898.2288
47 -229.403696 0.373E-03 0.153456 0.362E-02 0.002360 0.429E-04 9962.8970
48 -229.403691 0.365E-03 0.153436 0.354E-02 0.002359 0.420E-04 9973.3947
49 -229.403710 0.358E-03 0.153526 0.347E-02 0.002362 0.412E-04 10040.0932
50 -229.403654 0.356E-03 0.153026 0.343E-02 0.002356 0.409E-04 10110.1138
51 -229.403617 0.350E-03 0.152570 0.340E-02 0.002353 0.402E-04 10155.3203
53 -229.403617 0.346E-03 0.152571 0.336E-02 0.002354 0.396E-04 10221.8786
54 -229.403673 0.344E-03 0.152912 0.331E-02 0.002362 0.397E-04 10282.2117
55 -229.403682 0.338E-03 0.152929 0.325E-02 0.002364 0.390E-04 10356.9650
58 -229.403785 0.336E-03 0.153768 0.322E-02 0.002376 0.385E-04 10407.8642
59 -229.403781 0.330E-03 0.153634 0.317E-02 0.002377 0.378E-04 10438.8928
60 -229.403683 0.339E-03 0.152709 0.325E-02 0.002366 0.388E-04 10458.6247
62 -229.403678 0.344E-03 0.152552 0.327E-02 0.002366 0.396E-04 10511.5241
63 -229.403624 0.342E-03 0.152114 0.324E-02 0.002359 0.396E-04 10594.2645
65 -229.403698 0.339E-03 0.152630 0.318E-02 0.002369 0.395E-04 10633.8763
67 -229.403685 0.329E-03 0.152427 0.309E-02 0.002368 0.383E-04 10636.2794
68 -229.403659 0.325E-03 0.152229 0.305E-02 0.002365 0.379E-04 10692.1511
69 -229.403701 0.323E-03 0.152684 0.304E-02 0.002369 0.375E-04 10726.4349
70 -229.403715 0.319E-03 0.152704 0.300E-02 0.002372 0.371E-04 10776.6290
71 -229.403689 0.315E-03 0.152509 0.297E-02 0.002368 0.368E-04 10817.6370
73 -229.403674 0.309E-03 0.152445 0.291E-02 0.002366 0.359E-04 10873.2287
74 -229.403735 0.310E-03 0.153097 0.295E-02 0.002371 0.359E-04 10909.8336
75 -229.403744 0.306E-03 0.153231 0.291E-02 0.002372 0.354E-04 10960.8969
76 -229.403755 0.303E-03 0.153377 0.288E-02 0.002372 0.349E-04 11002.0095
77 -229.403760 0.299E-03 0.153490 0.284E-02 0.002372 0.345E-04 11056.3469
78 -229.403722 0.297E-03 0.153143 0.282E-02 0.002368 0.343E-04 11092.7298
80 -229.403646 0.295E-03 0.152403 0.280E-02 0.002359 0.339E-04 11186.3531
82 -229.403603 0.293E-03 0.152140 0.278E-02 0.002353 0.338E-04 11243.1071
83 -229.403601 0.289E-03 0.152088 0.275E-02 0.002353 0.333E-04 11280.8259
84 -229.403629 0.287E-03 0.152520 0.275E-02 0.002355 0.330E-04 11333.8437
85 -229.403674 0.287E-03 0.152836 0.274E-02 0.002361 0.332E-04 11375.3178
87 -229.403641 0.283E-03 0.152552 0.269E-02 0.002357 0.327E-04 11465.7063
89 -229.403539 0.285E-03 0.151572 0.272E-02 0.002346 0.328E-04 11520.3447
91 -229.403553 0.279E-03 0.151675 0.266E-02 0.002348 0.322E-04 11563.7358
92 -229.403514 0.279E-03 0.151293 0.266E-02 0.002344 0.321E-04 11614.1605
93 -229.403544 0.278E-03 0.151541 0.265E-02 0.002348 0.320E-04 11648.1487
95 -229.403556 0.273E-03 0.151716 0.261E-02 0.002349 0.314E-04 11707.8351
96 -229.403550 0.270E-03 0.151710 0.258E-02 0.002348 0.310E-04 11739.1086
97 -229.403575 0.268E-03 0.152024 0.258E-02 0.002349 0.308E-04 11798.5114
100 -229.403599 0.261E-03 0.152217 0.250E-02 0.002352 0.299E-04 11829.9825
101 -229.403597 0.258E-03 0.152186 0.248E-02 0.002353 0.297E-04 11878.6309
103 -229.403653 0.257E-03 0.152788 0.248E-02 0.002359 0.294E-04 11933.5070
104 -229.403635 0.256E-03 0.152639 0.246E-02 0.002356 0.293E-04 11982.7262
105 -229.403644 0.253E-03 0.152854 0.245E-02 0.002356 0.290E-04 12011.2999
107 -229.403624 0.249E-03 0.152672 0.241E-02 0.002354 0.285E-04 12070.1613
109 -229.403598 0.246E-03 0.152431 0.237E-02 0.002351 0.282E-04 12105.2662
110 -229.403576 0.244E-03 0.152256 0.236E-02 0.002348 0.280E-04 12117.1660
111 -229.403576 0.242E-03 0.152239 0.234E-02 0.002348 0.278E-04 12167.2517
112 -229.403585 0.240E-03 0.152286 0.232E-02 0.002349 0.275E-04 12193.2396
113 -229.403593 0.238E-03 0.152354 0.230E-02 0.002350 0.273E-04 12250.7292
114 -229.403566 0.237E-03 0.152062 0.230E-02 0.002348 0.272E-04 12302.9701
117 -229.403571 0.232E-03 0.152030 0.224E-02 0.002349 0.266E-04 12351.6994
118 -229.403571 0.230E-03 0.151994 0.222E-02 0.002350 0.263E-04 12371.8377
120 -229.403597 0.228E-03 0.152182 0.221E-02 0.002354 0.262E-04 12430.7908
121 -229.403575 0.227E-03 0.151970 0.220E-02 0.002351 0.261E-04 12452.6513
122 -229.403551 0.227E-03 0.151732 0.220E-02 0.002349 0.260E-04 12485.2837
123 -229.403576 0.226E-03 0.151906 0.218E-02 0.002352 0.260E-04 12535.2061
124 -229.403581 0.224E-03 0.151965 0.217E-02 0.002353 0.257E-04 12604.0436
125 -229.403619 0.226E-03 0.152340 0.218E-02 0.002357 0.258E-04 12662.6123
126 -229.403601 0.225E-03 0.152163 0.217E-02 0.002355 0.257E-04 12717.3231
128 -229.403590 0.222E-03 0.152042 0.215E-02 0.002354 0.254E-04 12732.7740
129 -229.403566 0.222E-03 0.151818 0.215E-02 0.002351 0.253E-04 12794.9974
131 -229.403575 0.219E-03 0.151918 0.212E-02 0.002352 0.250E-04 12847.9789
132 -229.403580 0.217E-03 0.151934 0.210E-02 0.002352 0.248E-04 12856.0945
135 -229.403572 0.213E-03 0.151886 0.206E-02 0.002351 0.243E-04 12913.5010
137 -229.403571 0.211E-03 0.151865 0.204E-02 0.002351 0.240E-04 13002.7751
138 -229.403589 0.210E-03 0.151998 0.203E-02 0.002354 0.240E-04 13042.3138
141 -229.403604 0.208E-03 0.152145 0.201E-02 0.002355 0.236E-04 13081.5577
142 -229.403578 0.208E-03 0.151892 0.201E-02 0.002352 0.236E-04 13094.1087
143 -229.403598 0.207E-03 0.152019 0.200E-02 0.002355 0.237E-04 13182.1382
144 -229.403615 0.207E-03 0.152147 0.199E-02 0.002358 0.236E-04 13203.0914
145 -229.403614 0.205E-03 0.152107 0.198E-02 0.002358 0.235E-04 13219.4097
146 -229.403628 0.204E-03 0.152259 0.197E-02 0.002359 0.233E-04 13228.0308
147 -229.403637 0.203E-03 0.152408 0.196E-02 0.002359 0.232E-04 13272.4014
149 -229.403653 0.203E-03 0.152498 0.196E-02 0.002362 0.232E-04 13363.8331
151 -229.403634 0.201E-03 0.152315 0.194E-02 0.002360 0.230E-04 13403.2787
152 -229.403665 0.202E-03 0.152657 0.196E-02 0.002362 0.230E-04 13453.6238
153 -229.403677 0.201E-03 0.152760 0.195E-02 0.002364 0.229E-04 13533.5974
154 -229.403670 0.200E-03 0.152682 0.194E-02 0.002363 0.228E-04 13546.5701
155 -229.403679 0.199E-03 0.152774 0.193E-02 0.002364 0.226E-04 13596.6718
156 -229.403683 0.198E-03 0.152861 0.192E-02 0.002364 0.225E-04 13652.3449
159 -229.403688 0.196E-03 0.152907 0.190E-02 0.002364 0.223E-04 13723.7019
160 -229.403685 0.194E-03 0.152893 0.189E-02 0.002364 0.221E-04 13748.4416
161 -229.403703 0.194E-03 0.153051 0.188E-02 0.002366 0.221E-04 13775.1037
163 -229.403685 0.192E-03 0.152826 0.187E-02 0.002364 0.219E-04 13835.9031
165 -229.403688 0.191E-03 0.152881 0.186E-02 0.002365 0.217E-04 13900.3262
166 -229.403680 0.190E-03 0.152871 0.185E-02 0.002363 0.216E-04 13905.3091
167 -229.403704 0.190E-03 0.153071 0.185E-02 0.002366 0.217E-04 13930.7080
168 -229.403700 0.189E-03 0.152995 0.184E-02 0.002366 0.215E-04 13957.6568
169 -229.403687 0.188E-03 0.152882 0.183E-02 0.002365 0.215E-04 13995.8268
170 -229.403702 0.188E-03 0.153036 0.183E-02 0.002366 0.214E-04 14053.7900
171 -229.403693 0.187E-03 0.152940 0.182E-02 0.002365 0.213E-04 14093.8265
172 -229.403703 0.186E-03 0.153028 0.181E-02 0.002366 0.212E-04 14140.0599
174 -229.403688 0.185E-03 0.152904 0.179E-02 0.002364 0.210E-04 14175.5893
175 -229.403667 0.185E-03 0.152709 0.179E-02 0.002361 0.210E-04 14250.3436
176 -229.403668 0.184E-03 0.152721 0.178E-02 0.002362 0.209E-04 14257.7051
177 -229.403665 0.183E-03 0.152696 0.177E-02 0.002361 0.208E-04 14292.9344
181 -229.403676 0.180E-03 0.152773 0.175E-02 0.002363 0.205E-04 14355.0994
182 -229.403651 0.181E-03 0.152549 0.176E-02 0.002360 0.206E-04 14378.5675
184 -229.403669 0.179E-03 0.152667 0.174E-02 0.002362 0.204E-04 14415.9083
186 -229.403703 0.179E-03 0.152983 0.174E-02 0.002366 0.204E-04 14453.8870
188 -229.403685 0.178E-03 0.152857 0.172E-02 0.002363 0.202E-04 14472.6418
189 -229.403689 0.177E-03 0.152963 0.171E-02 0.002363 0.201E-04 14504.6546
190 -229.403675 0.176E-03 0.152826 0.171E-02 0.002361 0.201E-04 14562.6675
192 -229.403655 0.175E-03 0.152662 0.170E-02 0.002359 0.200E-04 14610.3022
193 -229.403661 0.175E-03 0.152755 0.169E-02 0.002359 0.199E-04 14632.9792
194 -229.403667 0.174E-03 0.152768 0.168E-02 0.002361 0.198E-04 14687.8298
196 -229.403662 0.173E-03 0.152693 0.167E-02 0.002360 0.197E-04 14711.9664
197 -229.403679 0.173E-03 0.152920 0.168E-02 0.002362 0.197E-04 14741.6939
198 -229.403683 0.172E-03 0.152945 0.167E-02 0.002362 0.196E-04 14775.5957
199 -229.403671 0.171E-03 0.152803 0.167E-02 0.002361 0.195E-04 14787.9523
201 -229.403679 0.170E-03 0.152847 0.165E-02 0.002362 0.194E-04 14811.5971
203 -229.403673 0.169E-03 0.152756 0.164E-02 0.002362 0.193E-04 14868.3431
206 -229.403684 0.168E-03 0.152889 0.162E-02 0.002363 0.192E-04 14891.7689
207 -229.403681 0.167E-03 0.152893 0.162E-02 0.002363 0.191E-04 14922.3080
209 -229.403690 0.166E-03 0.152954 0.160E-02 0.002364 0.189E-04 14957.6814
210 -229.403707 0.166E-03 0.153173 0.161E-02 0.002365 0.189E-04 14966.5262
212 -229.403685 0.165E-03 0.152946 0.161E-02 0.002363 0.188E-04 14986.1248
213 -229.403673 0.165E-03 0.152843 0.160E-02 0.002361 0.188E-04 15013.9840
215 -229.403655 0.164E-03 0.152651 0.160E-02 0.002360 0.186E-04 15071.7453
216 -229.403647 0.164E-03 0.152597 0.159E-02 0.002358 0.186E-04 15102.1862
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1488 -229.403706 0.648E-04 0.153164 0.627E-03 0.002362 0.731E-05 24555.1962
1489 -229.403707 0.648E-04 0.153175 0.627E-03 0.002363 0.731E-05 24566.4477
1490 -229.403706 0.648E-04 0.153159 0.626E-03 0.002362 0.731E-05 24632.0637
1492 -229.403709 0.647E-04 0.153183 0.626E-03 0.002363 0.731E-05 24642.1954
1503 -229.403709 0.644E-04 0.153178 0.623E-03 0.002363 0.727E-05 24667.8487
1506 -229.403709 0.643E-04 0.153170 0.622E-03 0.002363 0.726E-05 24677.2640
1507 -229.403707 0.643E-04 0.153149 0.622E-03 0.002363 0.726E-05 24685.4473
1509 -229.403708 0.643E-04 0.153167 0.622E-03 0.002363 0.726E-05 24695.6207
1512 -229.403704 0.642E-04 0.153129 0.621E-03 0.002363 0.725E-05 24697.0660
1515 -229.403708 0.642E-04 0.153159 0.621E-03 0.002363 0.724E-05 24706.3732
1516 -229.403709 0.641E-04 0.153163 0.620E-03 0.002363 0.724E-05 24712.0386
1539 -229.403728 0.639E-04 0.153344 0.618E-03 0.002365 0.721E-05 24720.6274
1542 -229.403732 0.639E-04 0.153390 0.618E-03 0.002366 0.720E-05 24725.0282
1545 -229.403730 0.638E-04 0.153371 0.617E-03 0.002365 0.719E-05 24727.7881
1546 -229.403731 0.637E-04 0.153372 0.616E-03 0.002365 0.719E-05 24736.9143
1549 -229.403732 0.634E-04 0.153405 0.614E-03 0.002365 0.714E-05 24748.8749
1550 -229.403733 0.634E-04 0.153415 0.613E-03 0.002366 0.714E-05 24816.5817
1577 -229.403725 0.628E-04 0.153325 0.608E-03 0.002365 0.707E-05 24849.2310
1587 -229.403729 0.625E-04 0.153382 0.606E-03 0.002365 0.703E-05 24854.5690
1591 -229.403730 0.624E-04 0.153397 0.605E-03 0.002365 0.702E-05 24858.8952
1598 -229.403732 0.624E-04 0.153407 0.604E-03 0.002365 0.702E-05 24875.5550
1611 -229.403733 0.623E-04 0.153404 0.603E-03 0.002365 0.702E-05 24902.6806
1672 -229.403740 0.612E-04 0.153476 0.591E-03 0.002366 0.691E-05 24934.5728
1686 -229.403749 0.610E-04 0.153566 0.590E-03 0.002367 0.688E-05 24986.5725
1688 -229.403747 0.610E-04 0.153539 0.590E-03 0.002367 0.688E-05 24989.2309
1707 -229.403750 0.612E-04 0.153564 0.592E-03 0.002367 0.688E-05 25019.0885
1713 -229.403758 0.611E-04 0.153630 0.591E-03 0.002368 0.687E-05 25030.7626
1723 -229.403757 0.612E-04 0.153615 0.592E-03 0.002368 0.688E-05 25051.6316
1730 -229.403754 0.611E-04 0.153590 0.591E-03 0.002368 0.687E-05 25063.6449
1752 -229.403754 0.604E-04 0.153626 0.585E-03 0.002367 0.679E-05 25072.5777
1802 -229.403752 0.593E-04 0.153612 0.575E-03 0.002367 0.667E-05 25078.3518
1806 -229.403749 0.592E-04 0.153589 0.574E-03 0.002367 0.666E-05 25079.4303
1808 -229.403751 0.592E-04 0.153613 0.574E-03 0.002367 0.665E-05 25082.5470
1810 -229.403752 0.591E-04 0.153627 0.573E-03 0.002367 0.665E-05 25084.2122
1812 -229.403751 0.591E-04 0.153619 0.573E-03 0.002367 0.665E-05 25090.2464
1813 -229.403750 0.590E-04 0.153615 0.572E-03 0.002367 0.664E-05 25091.9332
1815 -229.403752 0.590E-04 0.153628 0.572E-03 0.002367 0.664E-05 25093.6344
1816 -229.403751 0.590E-04 0.153619 0.572E-03 0.002367 0.663E-05 25156.3830
1818 -229.403749 0.589E-04 0.153599 0.571E-03 0.002367 0.663E-05 25157.9376
1837 -229.403753 0.588E-04 0.153627 0.570E-03 0.002367 0.661E-05 25184.6052
1846 -229.403750 0.586E-04 0.153614 0.568E-03 0.002367 0.659E-05 25195.8279
1850 -229.403751 0.585E-04 0.153627 0.567E-03 0.002367 0.658E-05 25201.3008
1861 -229.403753 0.584E-04 0.153640 0.566E-03 0.002367 0.656E-05 25225.0408
1866 -229.403748 0.583E-04 0.153595 0.565E-03 0.002367 0.656E-05 25249.1169
1931 -229.403758 0.575E-04 0.153711 0.557E-03 0.002367 0.646E-05 25251.3001
1936 -229.403760 0.575E-04 0.153733 0.557E-03 0.002368 0.646E-05 25256.5447
1938 -229.403761 0.574E-04 0.153732 0.557E-03 0.002368 0.645E-05 25258.3219
1942 -229.403760 0.573E-04 0.153725 0.556E-03 0.002368 0.644E-05 25261.9015
1944 -229.403758 0.573E-04 0.153704 0.556E-03 0.002368 0.644E-05 25264.3109
1946 -229.403759 0.573E-04 0.153715 0.555E-03 0.002368 0.643E-05 25333.5683
1967 -229.403758 0.569E-04 0.153692 0.552E-03 0.002368 0.640E-05 25350.9247
1969 -229.403756 0.569E-04 0.153673 0.552E-03 0.002367 0.639E-05 25355.3809
1978 -229.403753 0.564E-04 0.153644 0.548E-03 0.002367 0.633E-05 25377.5006
1982 -229.403753 0.563E-04 0.153644 0.547E-03 0.002367 0.632E-05 25379.8359
2003 -229.403749 0.559E-04 0.153617 0.543E-03 0.002367 0.627E-05 25405.2621
2013 -229.403749 0.557E-04 0.153618 0.541E-03 0.002367 0.625E-05 25416.4136
2019 -229.403750 0.556E-04 0.153631 0.539E-03 0.002367 0.623E-05 25421.2882
2073 -229.403749 0.549E-04 0.153627 0.533E-03 0.002366 0.615E-05 25425.8503
2074 -229.403749 0.548E-04 0.153621 0.532E-03 0.002366 0.615E-05 25430.4426
2078 -229.403747 0.548E-04 0.153609 0.532E-03 0.002366 0.614E-05 25434.7254
2084 -229.403742 0.547E-04 0.153558 0.531E-03 0.002366 0.614E-05 25439.6240
2085 -229.403740 0.548E-04 0.153536 0.531E-03 0.002365 0.614E-05 25502.7383
2089 -229.403743 0.547E-04 0.153558 0.531E-03 0.002366 0.614E-05 25514.3407
2102 -229.403743 0.545E-04 0.153556 0.529E-03 0.002366 0.611E-05 25537.7062
2121 -229.403746 0.542E-04 0.153596 0.527E-03 0.002366 0.608E-05 25549.5826
2125 -229.403746 0.541E-04 0.153583 0.526E-03 0.002366 0.607E-05 25562.9641
2147 -229.403748 0.538E-04 0.153605 0.522E-03 0.002366 0.603E-05 25585.6452
2155 -229.403750 0.537E-04 0.153632 0.521E-03 0.002367 0.602E-05 25598.2377
2205 -229.403746 0.529E-04 0.153598 0.514E-03 0.002366 0.594E-05 25600.0147
2221 -229.403739 0.527E-04 0.153531 0.512E-03 0.002365 0.592E-05 25606.2120
2224 -229.403739 0.527E-04 0.153530 0.511E-03 0.002365 0.592E-05 25609.6581
2227 -229.403738 0.527E-04 0.153523 0.511E-03 0.002365 0.591E-05 25671.7988
2236 -229.403729 0.521E-04 0.153446 0.506E-03 0.002364 0.584E-05 25704.3082
2255 -229.403725 0.517E-04 0.153393 0.503E-03 0.002364 0.580E-05 25722.5152
2274 -229.403723 0.516E-04 0.153364 0.501E-03 0.002364 0.579E-05 25729.0204
2293 -229.403726 0.514E-04 0.153408 0.499E-03 0.002364 0.576E-05 25764.6176
2297 -229.403729 0.513E-04 0.153431 0.499E-03 0.002364 0.576E-05 25792.5941
2365 -229.403739 0.505E-04 0.153507 0.491E-03 0.002366 0.567E-05 25841.7157
2386 -229.403733 0.503E-04 0.153443 0.489E-03 0.002365 0.565E-05 25871.0349
2391 -229.403729 0.503E-04 0.153416 0.488E-03 0.002365 0.564E-05 25881.5690
2403 -229.403729 0.501E-04 0.153418 0.487E-03 0.002364 0.563E-05 25897.4993
2411 -229.403729 0.500E-04 0.153409 0.486E-03 0.002364 0.561E-05 25910.3973
2441 -229.403736 0.497E-04 0.153489 0.484E-03 0.002365 0.558E-05 25934.8829
2442 -229.403739 0.498E-04 0.153523 0.485E-03 0.002365 0.558E-05 25943.6406
2447 -229.403734 0.498E-04 0.153480 0.484E-03 0.002365 0.558E-05 25952.8471
2463 -229.403732 0.496E-04 0.153446 0.483E-03 0.002365 0.557E-05 25974.3853
2504 -229.403732 0.493E-04 0.153450 0.479E-03 0.002365 0.553E-05 26014.3133
2530 -229.403737 0.490E-04 0.153506 0.476E-03 0.002365 0.550E-05 26041.0541
2539 -229.403735 0.489E-04 0.153475 0.475E-03 0.002365 0.549E-05 26060.8762
2547 -229.403736 0.488E-04 0.153487 0.474E-03 0.002365 0.548E-05 26066.4128
2552 -229.403738 0.488E-04 0.153514 0.474E-03 0.002365 0.547E-05 26078.8037
2564 -229.403741 0.484E-04 0.153554 0.471E-03 0.002366 0.543E-05 26086.1527
2584 -229.403741 0.482E-04 0.153550 0.469E-03 0.002365 0.540E-05 26103.7635
2592 -229.403742 0.481E-04 0.153556 0.468E-03 0.002366 0.539E-05 26115.9701
2600 -229.403743 0.480E-04 0.153575 0.468E-03 0.002366 0.538E-05 26127.7345
2618 -229.403749 0.478E-04 0.153626 0.466E-03 0.002366 0.536E-05 26151.0745
2652 -229.403740 0.475E-04 0.153533 0.462E-03 0.002366 0.533E-05 26206.7194
2674 -229.403736 0.473E-04 0.153505 0.460E-03 0.002365 0.530E-05 26214.5205
2691 -229.403738 0.471E-04 0.153524 0.458E-03 0.002365 0.529E-05 26232.6332
2698 -229.403739 0.470E-04 0.153533 0.457E-03 0.002365 0.528E-05 26258.3994
2730 -229.403738 0.468E-04 0.153510 0.455E-03 0.002365 0.525E-05 26293.7666
2740 -229.403738 0.467E-04 0.153514 0.454E-03 0.002365 0.524E-05 26297.5660
2751 -229.403742 0.467E-04 0.153554 0.454E-03 0.002366 0.524E-05 26308.5109
2770 -229.403742 0.466E-04 0.153551 0.453E-03 0.002366 0.523E-05 26322.8222
2818 -229.403747 0.461E-04 0.153589 0.448E-03 0.002366 0.517E-05 26398.6726
2841 -229.403745 0.460E-04 0.153570 0.447E-03 0.002366 0.516E-05 26402.5750
2842 -229.403747 0.460E-04 0.153586 0.447E-03 0.002366 0.516E-05 26423.8517
2856 -229.403754 0.460E-04 0.153654 0.447E-03 0.002367 0.517E-05 26444.3356
2891 -229.403760 0.457E-04 0.153714 0.443E-03 0.002368 0.513E-05 26470.9201
2895 -229.403759 0.456E-04 0.153712 0.443E-03 0.002368 0.513E-05 26475.9888
2904 -229.403761 0.456E-04 0.153733 0.443E-03 0.002368 0.512E-05 26483.4316
2917 -229.403768 0.455E-04 0.153788 0.442E-03 0.002369 0.511E-05 26493.8640
2970 -229.403762 0.446E-04 0.153719 0.434E-03 0.002368 0.500E-05 26498.7151
2972 -229.403762 0.446E-04 0.153716 0.433E-03 0.002368 0.500E-05 26561.7012
2981 -229.403765 0.445E-04 0.153752 0.433E-03 0.002369 0.499E-05 26593.8902
3005 -229.403770 0.443E-04 0.153782 0.431E-03 0.002369 0.497E-05 26616.3941
3047 -229.403772 0.440E-04 0.153817 0.428E-03 0.002369 0.493E-05 26652.7203
3059 -229.403770 0.438E-04 0.153796 0.427E-03 0.002369 0.492E-05 26654.1600
3069 -229.403767 0.437E-04 0.153767 0.426E-03 0.002369 0.491E-05 26676.5693
3125 -229.403770 0.435E-04 0.153774 0.423E-03 0.002369 0.488E-05 26737.8989
3137 -229.403771 0.433E-04 0.153769 0.422E-03 0.002370 0.486E-05 26757.0286
3152 -229.403773 0.433E-04 0.153781 0.422E-03 0.002370 0.486E-05 26765.9542
3157 -229.403771 0.433E-04 0.153765 0.421E-03 0.002370 0.486E-05 26767.3148
3159 -229.403770 0.433E-04 0.153754 0.421E-03 0.002370 0.486E-05 26775.1332
3171 -229.403767 0.432E-04 0.153724 0.421E-03 0.002369 0.485E-05 26790.0816
3172 -229.403767 0.432E-04 0.153721 0.421E-03 0.002369 0.485E-05 26804.8051
3204 -229.403763 0.430E-04 0.153690 0.419E-03 0.002369 0.482E-05 26839.5465
3227 -229.403760 0.429E-04 0.153666 0.418E-03 0.002368 0.481E-05 26860.9154
3282 -229.403748 0.424E-04 0.153562 0.413E-03 0.002367 0.476E-05 26920.5388
3298 -229.403748 0.423E-04 0.153551 0.412E-03 0.002367 0.474E-05 26943.6204
3307 -229.403747 0.422E-04 0.153540 0.411E-03 0.002367 0.473E-05 26945.6407
3328 -229.403749 0.420E-04 0.153548 0.410E-03 0.002367 0.471E-05 26962.8923
3341 -229.403747 0.419E-04 0.153538 0.409E-03 0.002367 0.470E-05 26977.6396
3358 -229.403750 0.418E-04 0.153559 0.407E-03 0.002367 0.469E-05 27008.9753
3373 -229.403752 0.417E-04 0.153578 0.406E-03 0.002368 0.468E-05 27014.2480
3392 -229.403756 0.416E-04 0.153621 0.406E-03 0.002368 0.467E-05 27042.6076
3447 -229.403754 0.407E-04 0.153622 0.398E-03 0.002368 0.454E-05 27095.0136
3468 -229.403755 0.406E-04 0.153620 0.397E-03 0.002368 0.454E-05 27115.0336
3469 -229.403755 0.406E-04 0.153626 0.397E-03 0.002368 0.454E-05 27125.4532
3471 -229.403755 0.406E-04 0.153625 0.397E-03 0.002368 0.454E-05 27137.4296
3499 -229.403753 0.404E-04 0.153613 0.395E-03 0.002368 0.452E-05 27151.1457
3520 -229.403754 0.403E-04 0.153614 0.394E-03 0.002368 0.450E-05 27196.1021
3558 -229.403757 0.401E-04 0.153649 0.392E-03 0.002368 0.448E-05 27225.8927
3606 -229.403761 0.400E-04 0.153683 0.391E-03 0.002368 0.446E-05 27277.7191
3623 -229.403756 0.398E-04 0.153654 0.389E-03 0.002368 0.445E-05 27289.1659
3634 -229.403755 0.397E-04 0.153641 0.389E-03 0.002368 0.444E-05 27299.6877
3639 -229.403757 0.397E-04 0.153655 0.389E-03 0.002368 0.443E-05 27323.2761
3659 -229.403751 0.396E-04 0.153605 0.388E-03 0.002367 0.442E-05 27326.5484
3690 -229.403755 0.395E-04 0.153650 0.387E-03 0.002368 0.441E-05 27368.9266
3730 -229.403752 0.393E-04 0.153619 0.386E-03 0.002367 0.439E-05 27394.9968
3779 -229.403752 0.390E-04 0.153620 0.383E-03 0.002367 0.436E-05 27466.5301
3801 -229.403756 0.390E-04 0.153651 0.382E-03 0.002368 0.435E-05 27480.2790
3810 -229.403757 0.389E-04 0.153660 0.381E-03 0.002368 0.434E-05 27483.7278
3815 -229.403756 0.389E-04 0.153646 0.381E-03 0.002368 0.434E-05 27489.7342
3822 -229.403756 0.388E-04 0.153655 0.380E-03 0.002368 0.433E-05 27496.1092
3826 -229.403757 0.388E-04 0.153664 0.380E-03 0.002368 0.433E-05 27500.5247
3850 -229.403756 0.387E-04 0.153648 0.379E-03 0.002368 0.431E-05 27523.4068
3866 -229.403756 0.386E-04 0.153650 0.379E-03 0.002368 0.431E-05 27544.0419
3890 -229.403757 0.385E-04 0.153656 0.378E-03 0.002368 0.429E-05 27570.4581
3950 -229.403755 0.381E-04 0.153633 0.374E-03 0.002368 0.425E-05 27642.1879
3954 -229.403754 0.381E-04 0.153631 0.374E-03 0.002368 0.425E-05 27644.2313
3966 -229.403757 0.381E-04 0.153662 0.374E-03 0.002368 0.424E-05 27659.7321
3981 -229.403760 0.380E-04 0.153688 0.373E-03 0.002368 0.424E-05 27677.7888
4008 -229.403762 0.380E-04 0.153710 0.372E-03 0.002368 0.423E-05 27717.4625
4028 -229.403765 0.378E-04 0.153734 0.371E-03 0.002369 0.422E-05 27724.2950
4052 -229.403769 0.378E-04 0.153768 0.370E-03 0.002369 0.421E-05 27746.0241
4113 -229.403780 0.368E-04 0.153907 0.362E-03 0.002370 0.410E-05 27747.0451
4114 -229.403780 0.368E-04 0.153910 0.362E-03 0.002370 0.410E-05 27830.3961
4189 -229.403780 0.364E-04 0.153928 0.358E-03 0.002370 0.405E-05 27832.0760
4204 -229.403783 0.363E-04 0.153949 0.357E-03 0.002371 0.404E-05 27835.7525
4205 -229.403783 0.363E-04 0.153941 0.357E-03 0.002370 0.404E-05 27837.0935
4206 -229.403783 0.363E-04 0.153941 0.357E-03 0.002370 0.404E-05 27838.4948
4211 -229.403786 0.363E-04 0.153973 0.357E-03 0.002371 0.404E-05 27839.8901
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.370846637234152E-003
-------
.. >>>>> [ RES MEM : 36.202370 GB ] [ VIRT MEM : 53.341545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232912.357632 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942882
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 36.202381 GB ] [ VIRT MEM : 53.341545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232913.282551 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942882
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9756306525336106
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.38521095
# PT2 -0.01857511 0.00003624
# rPT2 -0.01853117 0.00003616
#
# E+PT2 -229.40378606 0.00003624
# E+rPT2 -229.40374212 0.00003616
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 1.494315980112639E-003
E = -229.385210952234
Variance = 0.153972359654545 +/- 3.567893781577801E-004
PT norm = 4.869134047481288E-002 +/- 4.141396740659157E-005
PT2 = -1.857510647673496E-002 +/- 3.624435122266583E-005
rPT2 = -1.853117191012783E-002 +/- 3.615862466896241E-005
E+PT2 = -229.403786058711 +/- 3.624435122266583E-005
E+rPT2 = -229.403742124145 +/- 3.615862466896241E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.136873665258
Vee = 238.353619197603
Vecp = 0.000000000000000E+000
T = 229.289813752213
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0224 -229.41117210
-0.0269 -229.41160929
-0.0320 -229.41164818
-0.0381 -229.41132970
-0.0445 -229.41140640
-0.0523 -229.41099875
-0.0604 -229.41087056
=========== ===================
* Number of unique alpha determinants 2784680
* Number of unique beta determinants 2783683
* Saved determinants 83886080
.. >>>>> [ RES MEM : 40.637070 GB ] [ VIRT MEM : 52.451645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237130.316830 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 132.1167451776564
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3852109521 0.001494 0.624E-03
1 -229.3896618348 0.001193 0.437E-04
2 -229.3897614305 0.001208 0.499E-05
3 -229.3897760636 0.001219 0.877E-06
4 -229.3897802311 0.001219 0.287E-06
5 -229.3897815456 0.001217 0.829E-07
====== ================ =========== ===========
.. >>>>> [ RES MEM : 109.428867 GB ] [ VIRT MEM : 155.036686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255736.326126 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 40.033989 GB ] [ VIRT MEM : 51.867718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255741.872309 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.3897815456460
* S^2 of state 1 0.1217403438344049E-02
* Saved determinants 83886080
Program exited with code 255.
Wall time: 71:12:03
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