loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
51c964415c
Ec/output/pyrazine.fci.out

4433 lines
224 KiB
Plaintext
Raw Normal View History

Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene5584
Slaves : irene5587,irene5597,irene5599,irene5595
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 pyrazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/05/2021 17:27:57
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyrazine
Task server running : tcp://10.131.10.183:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000311 s ] [ CPU TIME: 0.025393 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016365 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036503 s ] [ CPU TIME: 0.261741 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016651 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040440 s ] [ CPU TIME: 0.762962 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016651 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041735 s ] [ CPU TIME: 0.928542 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016651 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043066 s ] [ CPU TIME: 1.095249 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047260 s ] [ CPU TIME: 1.621178 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047943 s ] [ CPU TIME: 1.708841 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049023 s ] [ CPU TIME: 1.845845 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016994 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053891 s ] [ CPU TIME: 2.425628 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017033 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057911 s ] [ CPU TIME: 2.909377 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062252 s ] [ CPU TIME: 3.411646 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063371 s ] [ CPU TIME: 3.554689 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017235 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066775 s ] [ CPU TIME: 3.978263 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129177 s ] [ CPU TIME: 8.084207 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131985 s ] [ CPU TIME: 8.192633 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135244 s ] [ CPU TIME: 8.604816 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138518 s ] [ CPU TIME: 9.021585 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141504 s ] [ CPU TIME: 9.401598 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
N 7.000000 -1.410893 0.000000 0.000000
N 7.000000 1.410893 0.000000 0.000000
C 6.000000 -0.695926 1.128146 0.000000
C 6.000000 -0.695926 -1.128146 0.000000
C 6.000000 0.695926 1.128146 0.000000
C 6.000000 0.695926 -1.128146 0.000000
H 1.000000 -1.244806 2.057184 0.000000
H 1.000000 -1.244806 -2.057184 0.000000
H 1.000000 1.244806 2.057184 0.000000
H 1.000000 1.244806 -2.057184 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0791 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 113.836784362793 MB
Number of AO integrals : 9730229
cpu time : 377.050986000000 s
wall time : 3.29939723014832 s ( x 114.278748419465 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.158657 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.345243 s ] [ CPU TIME: 378.195005 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.086872 GB ] [ VIRT MEM : 12.784626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.644404 s ] [ CPU TIME: 407.223237 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.087109 GB ] [ VIRT MEM : 12.784626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.645240 s ] [ CPU TIME: 407.332736 s ] <<<<< ..
72.72727 % in 2.46417403221130 s 126.752029418945 MB
Molecular integrals provided:
Size of MO map 131.357437133789 MB
Number of MO integrals: 7775527
cpu time : 320.356189000000 s
wall time : 3.18260002136230 s ( x 100.658639744140 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.542774 GB ] [ VIRT MEM : 9.452873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.534348 s ] [ CPU TIME: 699.672650 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.542774 GB ] [ VIRT MEM : 9.452873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.581249 s ] [ CPU TIME: 705.632015 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.542774 GB ] [ VIRT MEM : 9.452873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.589060 s ] [ CPU TIME: 706.622496 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.542774 GB ] [ VIRT MEM : 9.452873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.589840 s ] [ CPU TIME: 706.724147 s ] <<<<< ..
* Dimension of the psi arrays 5242880
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.698933 GB ] [ VIRT MEM : 9.624752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.687653 s ] [ CPU TIME: 719.236009 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.738197 GB ] [ VIRT MEM : 9.667725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.738594 s ] [ CPU TIME: 722.454077 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.738197 GB ] [ VIRT MEM : 9.667725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.739139 s ] [ CPU TIME: 722.454360 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.742435 GB ] [ VIRT MEM : 11.794685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.930927 s ] [ CPU TIME: 746.979122 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.742435 GB ] [ VIRT MEM : 11.794685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.931710 s ] [ CPU TIME: 747.082961 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.742435 GB ] [ VIRT MEM : 11.794685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.933225 s ] [ CPU TIME: 747.275567 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.748699 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.958013 s ] [ CPU TIME: 750.434620 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.748699 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.974240 s ] [ CPU TIME: 752.511230 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.748699 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.974977 s ] [ CPU TIME: 752.606683 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.749763 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.995973 s ] [ CPU TIME: 755.291012 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.749928 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.000367 s ] [ CPU TIME: 755.848510 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.749928 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.000617 s ] [ CPU TIME: 755.881871 s ] <<<<< ..
* Nuclear repulsion energy 209.0820441706551
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.749928 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.001413 s ] [ CPU TIME: 755.981812 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.042801 GB ] [ VIRT MEM : 12.177078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.207810 s ] [ CPU TIME: 782.282067 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.177212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.479240 s ] [ CPU TIME: 798.064445 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.480265 s ] [ CPU TIME: 798.195517 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.480945 s ] [ CPU TIME: 798.283225 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.481599 s ] [ CPU TIME: 798.364989 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.482404 s ] [ CPU TIME: 798.468234 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.483130 s ] [ CPU TIME: 798.558735 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.483872 s ] [ CPU TIME: 798.655902 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.484596 s ] [ CPU TIME: 798.747979 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.485423 s ] [ CPU TIME: 798.853165 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.486170 s ] [ CPU TIME: 798.947401 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.082634 GB ] [ VIRT MEM : 12.401928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.498378 s ] [ CPU TIME: 800.420430 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.082634 GB ] [ VIRT MEM : 12.401928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.498861 s ] [ CPU TIME: 800.484017 s ] <<<<< ..
* Energy of state 1 -262.7030109452868
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.082844 GB ] [ VIRT MEM : 12.402122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.590950 s ] [ CPU TIME: 812.218870 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.082844 GB ] [ VIRT MEM : 12.402122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.591650 s ] [ CPU TIME: 812.312239 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.082844 GB ] [ VIRT MEM : 12.402122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.592384 s ] [ CPU TIME: 812.405942 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.082844 GB ] [ VIRT MEM : 12.402122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.593193 s ] [ CPU TIME: 812.505918 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.083332 GB ] [ VIRT MEM : 12.960739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.593820 s ] [ CPU TIME: 812.589484 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.083565 GB ] [ VIRT MEM : 13.218658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.594788 s ] [ CPU TIME: 812.712772 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7030109452868
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.087437 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.014469 s ] [ CPU TIME: 857.650272 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.087646 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.149011 s ] [ CPU TIME: 860.780020 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.087646 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.149635 s ] [ CPU TIME: 860.780296 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.087646 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.150246 s ] [ CPU TIME: 860.780542 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.087646 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.150900 s ] [ CPU TIME: 860.780768 s ] <<<<< ..
Overlap of perturbed states:
0.524325625253933
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2690217276690087E-11
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.70301095
# PT2 -1.03067220 0.00000000
# rPT2 -0.67614963 0.00000000
#
# E+PT2 -263.73368315 0.00000000
# E+rPT2 -263.37916057 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.703010945287
Variance = 2.74566598307042 +/- 0.000000000000000E+000
PT norm = 0.724103324984724 +/- 0.000000000000000E+000
PT2 = -1.03067220031171 +/- 0.000000000000000E+000
rPT2 = -0.676149625274465 +/- 0.000000000000000E+000
E+PT2 = -263.733683145598 +/- 0.000000000000000E+000
E+rPT2 = -263.379160570561 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.086033 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.522175 s ] [ CPU TIME: 861.152200 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 = 209.082044170655
Ven = -1031.50466024281
Vee = 297.299898116452
Vecp = 0.000000000000000E+000
T = 262.419707010416
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.097477 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.932624 s ] [ CPU TIME: 905.035871 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.097481 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.936168 s ] [ CPU TIME: 905.481346 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.097481 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.939452 s ] [ CPU TIME: 905.895348 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.097488 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.228026 s ] [ CPU TIME: 942.523172 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.099495 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.384227 s ] [ CPU TIME: 962.508455 s ] <<<<< ..
* Energy of state 1 -262.7320027722666
* S^2 of state 1 0.2922139118267389E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.099632 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.273901 s ] [ CPU TIME: 1021.155961 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 4
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 2.099632 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.274351 s ] [ CPU TIME: 1021.217516 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7320027722666
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Starting slaves
Overlap of perturbed states:
0.424971859282299
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4138015835993224E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.73200277
# PT2 -0.95705333 0.00000000
# rPT2 -0.67162963 0.00000000
#
# E+PT2 -263.68905610 0.00000000
# E+rPT2 -263.40363241 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.922139118267389E-002
E = -262.732002772267
Variance = 2.69753685446715 +/- 0.000000000000000E+000
PT norm = 0.651898657217745 +/- 0.000000000000000E+000
PT2 = -0.957053327479375 +/- 0.000000000000000E+000
rPT2 = -0.671629633417045 +/- 0.000000000000000E+000
E+PT2 = -263.689056099746 +/- 0.000000000000000E+000
E+rPT2 = -263.403632405684 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.45224315077
Vee = 297.204957357844
Vecp = 0.000000000000000E+000
T = 262.433238850002
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6761 -267.03992428
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.319866 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.047727 s ] [ CPU TIME: 1170.010638 s ] <<<<< ..
* Energy of state 1 -262.7464378050174
* S^2 of state 1 0.1603655837335497E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.319912 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.986586 s ] [ CPU TIME: 1235.082125 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 2.319912 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.987007 s ] [ CPU TIME: 1235.141113 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7464378050174
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.386051741895904
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6123423993501217E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.74643781
# PT2 -0.92278554 0.00000000
# rPT2 -0.66576558 0.00000000
#
# E+PT2 -263.66922334 0.00000000
# E+rPT2 -263.41220338 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.603655837335497E-002
E = -262.746437805017
Variance = 2.66968711050926 +/- 0.000000000000000E+000
PT norm = 0.621330622049086 +/- 0.000000000000000E+000
PT2 = -0.922785535463872 +/- 0.000000000000000E+000
rPT2 = -0.665765575390168 +/- 0.000000000000000E+000
E+PT2 = -263.669223340481 +/- 0.000000000000000E+000
E+rPT2 = -263.412203380408 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.43370765371
Vee = 297.159418958769
Vecp = 0.000000000000000E+000
T = 262.445806719272
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6716 -264.38529401
-0.6761 -265.47812353
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.321796 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.508999 s ] [ CPU TIME: 1452.004097 s ] <<<<< ..
* Energy of state 1 -262.7614210737333
* S^2 of state 1 0.1452000762476632E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.321846 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.252563 s ] [ CPU TIME: 1549.667718 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 12
* Number of unique alpha determinants 12
.. >>>>> [ RES MEM : 2.321846 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.253008 s ] [ CPU TIME: 1549.727551 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7614210737333
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.358360033400307
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8188841971784414E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.76142107
# PT2 -0.88956161 0.00000000
# rPT2 -0.65487911 0.00000000
#
# E+PT2 -263.65098268 0.00000000
# E+rPT2 -263.41630018 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.452000762476632E-002
E = -262.761421073733
Variance = 2.63536711758606 +/- 0.000000000000000E+000
PT norm = 0.598631801193611 +/- 0.000000000000000E+000
PT2 = -0.889561608240512 +/- 0.000000000000000E+000
rPT2 = -0.654879108901432 +/- 0.000000000000000E+000
E+PT2 = -263.650982681974 +/- 0.000000000000000E+000
E+rPT2 = -263.416300182635 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.44738617735
Vee = 297.128300828017
Vecp = 0.000000000000000E+000
T = 262.475620104947
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6658 -263.66274472
-0.6716 -263.88111357
-0.6761 -264.42288607
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.325611 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.294407 s ] [ CPU TIME: 1629.286647 s ] <<<<< ..
* Energy of state 1 -262.7726904961692
* S^2 of state 1 0.9733848021887105E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.325714 GB ] [ VIRT MEM : 13.693371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.836377 s ] [ CPU TIME: 1698.132412 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 20
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 2.325714 GB ] [ VIRT MEM : 13.693371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.836850 s ] [ CPU TIME: 1698.197678 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7726904961692
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.342634128373588
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9727442858312853E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.77269050
# PT2 -0.86820060 0.00000000
# rPT2 -0.64663975 0.00000000
#
# E+PT2 -263.64089110 0.00000000
# E+rPT2 -263.41933025 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 9.733848021887105E-003
E = -262.772690496169
Variance = 2.60964261228357 +/- 0.000000000000000E+000
PT norm = 0.585349577922107 +/- 0.000000000000000E+000
PT2 = -0.868200599979242 +/- 0.000000000000000E+000
rPT2 = -0.646639752134817 +/- 0.000000000000000E+000
E+PT2 = -263.640891096148 +/- 0.000000000000000E+000
E+rPT2 = -263.419330248304 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.52640532528
Vee = 297.161325658687
Vecp = 0.000000000000000E+000
T = 262.510344999772
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6549 -263.65713533
-0.6658 -263.66042771
-0.6716 -263.79349644
-0.6761 -264.14720262
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.326576 GB ] [ VIRT MEM : 13.851471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.897898 s ] [ CPU TIME: 1795.499253 s ] <<<<< ..
* Energy of state 1 -262.7858938794902
* S^2 of state 1 0.1101474100707831E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.326641 GB ] [ VIRT MEM : 13.851654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.777583 s ] [ CPU TIME: 1868.147649 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 41
* Number of unique alpha determinants 41
.. >>>>> [ RES MEM : 2.326641 GB ] [ VIRT MEM : 13.851654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.778093 s ] [ CPU TIME: 1868.215572 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7858938794902
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.325554938680710
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1150172200383031
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.78589388
# PT2 -0.84534659 0.00000000
# rPT2 -0.63773033 0.00000000
#
# E+PT2 -263.63124047 0.00000000
# E+rPT2 -263.42362421 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.101474100707831E-002
E = -262.785893879490
Variance = 2.58281926170850 +/- 0.000000000000000E+000
PT norm = 0.570574218380668 +/- 0.000000000000000E+000
PT2 = -0.845346586560755 +/- 0.000000000000000E+000
rPT2 = -0.637730328553644 +/- 0.000000000000000E+000
E+PT2 = -263.631240466051 +/- 0.000000000000000E+000
E+rPT2 = -263.423624208044 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.54558038457
Vee = 297.154608268321
Vecp = 0.000000000000000E+000
T = 262.523034066104
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6466 -263.73098285
-0.6549 -263.69630752
-0.6658 -263.68036738
-0.6716 -263.76376074
-0.6761 -264.01221246
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.332432 GB ] [ VIRT MEM : 14.029541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.363859 s ] [ CPU TIME: 2020.067579 s ] <<<<< ..
* Energy of state 1 -262.8040912074668
* S^2 of state 1 0.1932637259759551E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.332436 GB ] [ VIRT MEM : 14.029541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.677406 s ] [ CPU TIME: 2048.933150 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 : 2.332436 GB ] [ VIRT MEM : 14.029541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.677943 s ] [ CPU TIME: 2049.008317 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8040912074668
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.305635050501261
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1393933491630744
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.80409121
# PT2 -0.81479960 0.00000000
# rPT2 -0.62406382 0.00000000
#
# E+PT2 -263.61889080 0.00000000
# E+rPT2 -263.42815503 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.932637259759551E-002
E = -262.804091207467
Variance = 2.54013212677960 +/- 0.000000000000000E+000
PT norm = 0.552842699600222 +/- 0.000000000000000E+000
PT2 = -0.814799596586420 +/- 0.000000000000000E+000
rPT2 = -0.624063819574698 +/- 0.000000000000000E+000
E+PT2 = -263.618890804053 +/- 0.000000000000000E+000
E+rPT2 = -263.428155027041 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.55047522901
Vee = 297.128944268510
Vecp = 0.000000000000000E+000
T = 262.535395582381
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6377 -263.63504914
-0.6466 -263.66920310
-0.6549 -263.67214488
-0.6658 -263.67101417
-0.6716 -263.72551486
-0.6761 -263.89580204
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.340721 GB ] [ VIRT MEM : 14.243008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.500389 s ] [ CPU TIME: 2254.185922 s ] <<<<< ..
* Energy of state 1 -262.8293274556561
* S^2 of state 1 0.2629687357552849E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.340912 GB ] [ VIRT MEM : 14.243008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.435401 s ] [ CPU TIME: 2294.828778 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 127
* Number of unique alpha determinants 127
.. >>>>> [ RES MEM : 2.340912 GB ] [ VIRT MEM : 14.243008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.435989 s ] [ CPU TIME: 2294.907572 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8293274556561
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.280795375777132
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1729015362833715
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.82932746
# PT2 -0.77392385 0.00000000
# rPT2 -0.60425254 0.00000000
#
# E+PT2 -263.60325131 0.00000000
# E+rPT2 -263.43357999 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.629687357552849E-002
E = -262.829327455656
Variance = 2.47863957806095 +/- 0.000000000000000E+000
PT norm = 0.529901288710578 +/- 0.000000000000000E+000
PT2 = -0.773923853114194 +/- 0.000000000000000E+000
rPT2 = -0.604252535378347 +/- 0.000000000000000E+000
E+PT2 = -263.603251308770 +/- 0.000000000000000E+000
E+rPT2 = -263.433579991034 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.53670247116
Vee = 297.079524151076
Vecp = 0.000000000000000E+000
T = 262.545806693773
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6241 -263.59904368
-0.6377 -263.61238191
-0.6466 -263.63283671
-0.6549 -263.64184921
-0.6658 -263.64807838
-0.6716 -263.68445948
-0.6761 -263.79673301
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.356415 GB ] [ VIRT MEM : 14.785591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.539337 s ] [ CPU TIME: 2523.679892 s ] <<<<< ..
* Energy of state 1 -262.8641621481424
* S^2 of state 1 0.3275557982216136E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.356422 GB ] [ VIRT MEM : 14.785591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.830859 s ] [ CPU TIME: 2552.874527 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 213
* Number of unique alpha determinants 212
.. >>>>> [ RES MEM : 2.356438 GB ] [ VIRT MEM : 14.785591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.831686 s ] [ CPU TIME: 2552.984777 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8641621481424
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.250795784380857
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2181469082567023
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.86416215
# PT2 -0.72243047 0.00000000
# rPT2 -0.57757668 0.00000000
#
# E+PT2 -263.58659262 0.00000000
# E+rPT2 -263.44173882 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.275557982216136E-002
E = -262.864162148142
Variance = 2.39850988322008 +/- 0.000000000000000E+000
PT norm = 0.500795152113973 +/- 0.000000000000000E+000
PT2 = -0.722430471736220 +/- 0.000000000000000E+000
rPT2 = -0.577576676190848 +/- 0.000000000000000E+000
E+PT2 = -263.586592619879 +/- 0.000000000000000E+000
E+rPT2 = -263.441738824333 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.76161424673
Vee = 297.168564667821
Vecp = 0.000000000000000E+000
T = 262.646843260111
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6043 -263.61839112
-0.6241 -263.61084922
-0.6377 -263.61386247
-0.6466 -263.62382704
-0.6549 -263.62995240
-0.6658 -263.63531717
-0.6716 -263.65846901
=========== ===================
* Number of unique alpha determinants 363
* Number of unique beta determinants 363
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.465817 s ] [ CPU TIME: 2867.784398 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.507019 s ] [ CPU TIME: 2873.020342 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.507727 s ] [ CPU TIME: 2873.110731 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.522144 s ] [ CPU TIME: 2874.941100 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.523498 s ] [ CPU TIME: 2875.114325 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.523752 s ] [ CPU TIME: 2875.147370 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) 0.3841832280158997E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.8641621481 0.032756 0.217E-01
1 -262.9096484789 0.040085 0.211E-03
2 -262.9099416054 0.041149 0.115E-04
3 -262.9099538103 0.041263 0.391E-06
4 -262.9099543843 0.041257 0.672E-08
5 -262.9099543952 0.041255 0.115E-09
6 -262.9099543954 0.041255 0.214E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.362488 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.540932 s ] [ CPU TIME: 2877.339912 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.362488 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.541235 s ] [ CPU TIME: 2877.379276 s ] <<<<< ..
* Energy of state 1 -262.9099543954109
* S^2 of state 1 0.4125503881372488E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.362705 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.832836 s ] [ CPU TIME: 2914.008130 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 63
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.362705 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.881354 s ] [ CPU TIME: 2920.213846 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9099543954109
.. >>>>> [ RES MEM : 2.362717 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.920721 s ] [ CPU TIME: 2925.252778 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 63
.. >>>>> [ RES MEM : 2.362717 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.968198 s ] [ CPU TIME: 2931.326295 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) 0.3493679910898208E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.569522 0.234E-03 2.285585 0.119E-02 0.217888 0.402E-04 1.6670
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.218137133204792
-------
.. >>>>> [ RES MEM : 2.381004 GB ] [ VIRT MEM : 14.830502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.437656 s ] [ CPU TIME: 3200.888326 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 63
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.381004 GB ] [ VIRT MEM : 14.830502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.487679 s ] [ CPU TIME: 3207.287481 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2762882604424092
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.90995440
# PT2 -0.66031483 0.00026576
# rPT2 -0.54206937 0.00021817
#
# E+PT2 -263.57026923 0.00026576
# E+rPT2 -263.45202377 0.00021817
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.125503881372488E-002
E = -262.909954395411
Variance = 2.28803125811049 +/- 1.146639804049745E-003
PT norm = 0.467051531637347 +/- 9.339604875969487E-005
PT2 = -0.660314832797550 +/- 2.657598503995626E-004
rPT2 = -0.542069373634749 +/- 2.181690740355120E-004
E+PT2 = -263.570269228208 +/- 2.657598503995626E-004
E+rPT2 = -263.452023769046 +/- 2.181690740355120E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.75885643401
Vee = 297.096884445081
Vecp = 0.000000000000000E+000
T = 262.669973422868
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5776 -263.60903805
-0.6043 -263.61267159
-0.6241 -263.61074091
-0.6377 -263.61229772
-0.6466 -263.61789678
-0.6549 -263.62199602
-0.6658 -263.62599280
=========== ===================
* Number of unique alpha determinants 610
* Number of unique beta determinants 610
.. >>>>> [ RES MEM : 2.383034 GB ] [ VIRT MEM : 14.830502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.113078 s ] [ CPU TIME: 3366.219973 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) 0.6931226700544357E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9099543954 0.041255 0.262E-01
1 -262.9675107263 0.050618 0.916E-03
2 -262.9680972899 0.050096 0.198E-04
3 -262.9681213008 0.050188 0.634E-06
4 -262.9681221593 0.050164 0.155E-07
5 -262.9681221827 0.050168 0.327E-09
6 -262.9681221832 0.050168 0.109E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.384697 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.137187 s ] [ CPU TIME: 3369.308159 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.384697 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.137445 s ] [ CPU TIME: 3369.344718 s ] <<<<< ..
* Energy of state 1 -262.9681221831918
* S^2 of state 1 0.5016815415778669E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.384861 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.701081 s ] [ CPU TIME: 3437.810461 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 83
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.384861 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.749217 s ] [ CPU TIME: 3443.970848 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9681221831918
.. >>>>> [ RES MEM : 2.384922 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.788098 s ] [ CPU TIME: 3448.946110 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 83
.. >>>>> [ RES MEM : 2.384922 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.835660 s ] [ CPU TIME: 3455.035002 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) 0.5949102789163589E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.553938 0.585E-03 2.145618 0.356E-02 0.181277 0.876E-04 2.7173
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.181390447388025
-------
.. >>>>> [ RES MEM : 2.430664 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.303137 s ] [ CPU TIME: 3873.701979 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 83
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.430664 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.353264 s ] [ CPU TIME: 3880.119959 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3481195381382455
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.96812218
# PT2 -0.58649074 0.00020716
# rPT2 -0.49644107 0.00017535
#
# E+PT2 -263.55461292 0.00020716
# E+rPT2 -263.46456325 0.00017535
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.016815415778669E-002
E = -262.968122183192
Variance = 2.14901456746668 +/- 1.339925764163898E-003
PT norm = 0.425899574298948 +/- 5.378033740857314E-005
PT2 = -0.586490738502504 +/- 2.071558748266839E-004
rPT2 = -0.496441070603876 +/- 1.753492042234568E-004
E+PT2 = -263.554612921694 +/- 2.071558748266839E-004
E+rPT2 = -263.464563253796 +/- 1.753492042234568E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.75685621635
Vee = 297.000308434364
Vecp = 0.000000000000000E+000
T = 262.706381428137
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5421 -263.60099426
-0.5776 -263.60415415
-0.6043 -263.60719142
-0.6241 -263.60729415
-0.6377 -263.60864976
-0.6466 -263.61223403
-0.6549 -263.61512631
=========== ===================
* Number of unique alpha determinants 1050
* Number of unique beta determinants 1050
.. >>>>> [ RES MEM : 2.433117 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.791466 s ] [ CPU TIME: 3935.956597 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) 0.1282657310366631E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9681221832 0.050168 0.276E-01
1 -263.0368428576 0.052210 0.729E-03
2 -263.0374400369 0.051323 0.107E-04
3 -263.0374575708 0.051225 0.273E-06
4 -263.0374580079 0.051216 0.713E-08
5 -263.0374580191 0.051217 0.175E-09
6 -263.0374580194 0.051218 0.324E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.436871 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.839281 s ] [ CPU TIME: 3942.067097 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.436871 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.839550 s ] [ CPU TIME: 3942.105311 s ] <<<<< ..
* Energy of state 1 -263.0374580194380
* S^2 of state 1 0.5121774597341068E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.437111 GB ] [ VIRT MEM : 14.863319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.283166 s ] [ CPU TIME: 3994.706160 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.437111 GB ] [ VIRT MEM : 14.863319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.359720 s ] [ CPU TIME: 4004.506098 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0374580194380
.. >>>>> [ RES MEM : 2.437325 GB ] [ VIRT MEM : 14.863319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.402650 s ] [ CPU TIME: 4010.000302 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.437325 GB ] [ VIRT MEM : 14.863319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.448452 s ] [ CPU TIME: 4015.863060 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) 0.1085988000035286
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.543850 0.113E-02 1.982964 0.457E-02 0.145429 0.279E-03 4.6749
23 -263.543449 0.285E-03 1.978691 0.172E-02 0.145444 0.536E-04 5.8093
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.145383465075914
-------
.. >>>>> [ RES MEM : 2.541878 GB ] [ VIRT MEM : 14.966625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.086228 s ] [ CPU TIME: 4822.603771 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.541878 GB ] [ VIRT MEM : 14.966625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.132249 s ] [ CPU TIME: 4828.496323 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4309400154272723
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.03745802
# PT2 -0.50584742 0.00027925
# rPT2 -0.44164023 0.00024380
#
# E+PT2 -263.54330543 0.00027925
# E+rPT2 -263.47909825 0.00024380
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 5.121774597341068E-002
E = -263.037458019438
Variance = 1.97864853528295 +/- 1.564956117760264E-003
PT norm = 0.381291837148285 +/- 7.555655497290878E-005
PT2 = -0.505847415169340 +/- 2.792484216275641E-004
rPT2 = -0.441640228441584 +/- 2.438034336466137E-004
E+PT2 = -263.543305434607 +/- 2.792484216275641E-004
E+rPT2 = -263.479098247880 +/- 2.438034336466137E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.77733884793
Vee = 296.904027234286
Vecp = 0.000000000000000E+000
T = 262.753809423548
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4964 -263.59623583
-0.5421 -263.59816745
-0.5776 -263.60048501
-0.6043 -263.60283765
-0.6241 -263.60355828
-0.6377 -263.60477355
-0.6466 -263.60725632
=========== ===================
* Number of unique alpha determinants 1829
* Number of unique beta determinants 1829
.. >>>>> [ RES MEM : 2.543266 GB ] [ VIRT MEM : 14.965126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.531469 s ] [ CPU TIME: 4879.366309 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) 0.2408712357282639E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.0374580194 0.051218 0.277E-01
1 -263.1152270727 0.048635 0.141E-02
2 -263.1160791523 0.046760 0.273E-04
3 -263.1161228748 0.046709 0.740E-06
4 -263.1161241673 0.046674 0.252E-07
5 -263.1161242113 0.046672 0.713E-09
6 -263.1161242126 0.046672 0.152E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.550953 GB ] [ VIRT MEM : 14.978825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.881069 s ] [ CPU TIME: 4923.825135 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.548576 GB ] [ VIRT MEM : 14.973930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.881752 s ] [ CPU TIME: 4923.917903 s ] <<<<< ..
* Energy of state 1 -263.1161242126149
* S^2 of state 1 0.4667190716987533E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.549320 GB ] [ VIRT MEM : 14.974407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.107543 s ] [ CPU TIME: 4948.992546 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.549320 GB ] [ VIRT MEM : 14.974407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.152360 s ] [ CPU TIME: 4954.729552 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.1161242126149
.. >>>>> [ RES MEM : 2.545612 GB ] [ VIRT MEM : 14.973248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.194244 s ] [ CPU TIME: 4960.086870 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.541927 GB ] [ VIRT MEM : 14.969513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.240796 s ] [ CPU TIME: 4966.047566 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10717
* Number of fragmented tasks 477
* Number of threads for PT2 128
* Memory (Gb) 0.2068796485662460
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.536132 0.250E-02 1.765817 0.176E-01 0.111581 0.341E-03 4.7515
18 -263.537829 0.485E-03 1.770264 0.311E-02 0.112045 0.883E-04 5.7794
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.111998555660496
-------
.. >>>>> [ RES MEM : 2.769516 GB ] [ VIRT MEM : 15.180927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.002897 s ] [ CPU TIME: 5782.493410 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.769611 GB ] [ VIRT MEM : 15.180927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.069647 s ] [ CPU TIME: 5791.035556 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5214748900186229
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.11612421
# PT2 -0.42154573 0.00046487
# rPT2 -0.37908838 0.00041805
#
# E+PT2 -263.53766994 0.00046487
# E+rPT2 -263.49521259 0.00041805
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.667190716987533E-002
E = -263.116124212615
Variance = 1.76975218224276 +/- 2.911359938058112E-003
PT norm = 0.334661852711802 +/- 1.306093590555963E-004
PT2 = -0.421545731914652 +/- 4.648700060651463E-004
rPT2 = -0.379088380797640 +/- 4.180491095953147E-004
E+PT2 = -263.537669944530 +/- 4.648700060651463E-004
E+rPT2 = -263.495212593413 +/- 4.180491095953147E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.74068564506
Vee = 296.775011253531
Vecp = 0.000000000000000E+000
T = 262.767506008263
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4416 -263.59287176
-0.4964 -263.59425776
-0.5421 -263.59578664
-0.5776 -263.59754525
-0.6043 -263.59935748
-0.6241 -263.60020302
-0.6377 -263.60125350
=========== ===================
* Number of unique alpha determinants 3128
* Number of unique beta determinants 3127
.. >>>>> [ RES MEM : 2.771160 GB ] [ VIRT MEM : 15.180927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.429788 s ] [ CPU TIME: 5836.956234 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) 0.4524875059723854E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.1161242126 0.046672 0.269E-01
1 -263.2005355839 0.041504 0.132E-02
2 -263.2014817317 0.040376 0.160E-04
3 -263.2015127054 0.040155 0.554E-06
4 -263.2015137757 0.040131 0.189E-07
5 -263.2015138114 0.040129 0.664E-09
6 -263.2015138125 0.040129 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.785175 GB ] [ VIRT MEM : 15.207314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.750029 s ] [ CPU TIME: 5877.775490 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.782753 GB ] [ VIRT MEM : 15.202419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.750726 s ] [ CPU TIME: 5877.868852 s ] <<<<< ..
* Energy of state 1 -263.2015138124996
* S^2 of state 1 0.4012930542829548E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.784271 GB ] [ VIRT MEM : 15.207283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.542924 s ] [ CPU TIME: 5949.404054 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.784271 GB ] [ VIRT MEM : 15.207283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.593492 s ] [ CPU TIME: 5955.876198 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.2015138124996
.. >>>>> [ RES MEM : 2.785217 GB ] [ VIRT MEM : 15.207108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.636330 s ] [ CPU TIME: 5961.359437 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.781487 GB ] [ VIRT MEM : 15.203373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.682518 s ] [ CPU TIME: 5967.271867 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21850
* Number of fragmented tasks 685
* Number of threads for PT2 128
* Memory (Gb) 0.4033750280737877
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.536980 0.228E-02 1.530036 0.942E-02 0.081652 0.555E-03 7.0538
21 -263.537932 0.530E-03 1.533677 0.249E-02 0.081798 0.125E-03 8.1373
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.177159243479459E-002
-------
.. >>>>> [ RES MEM : 3.152790 GB ] [ VIRT MEM : 15.554779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.108822 s ] [ CPU TIME: 7123.227393 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.152790 GB ] [ VIRT MEM : 15.554779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.163173 s ] [ CPU TIME: 7130.237208 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6159203794891247
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.20151381
# PT2 -0.33627914 0.00051467
# rPT2 -0.31085965 0.00047576
#
# E+PT2 -263.53779295 0.00051467
# E+rPT2 -263.51237346 0.00047576
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.012930542829548E-002
E = -263.201513812500
Variance = 1.53298094874778 +/- 2.370525335188928E-003
PT norm = 0.285957326247807 +/- 2.148585423956099E-004
PT2 = -0.336279135912665 +/- 5.146682709093283E-004
rPT2 = -0.310859647511898 +/- 4.757642690088950E-004
E+PT2 = -263.537792948412 +/- 5.146682709093283E-004
E+rPT2 = -263.512373460012 +/- 4.757642690088950E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.76466567980
Vee = 296.662595132883
Vecp = 0.000000000000000E+000
T = 262.818512563763
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3791 -263.59056077
-0.4416 -263.59151688
-0.4964 -263.59260712
-0.5421 -263.59380900
-0.5776 -263.59515997
-0.6043 -263.59655824
-0.6241 -263.59735475
=========== ===================
* Number of unique alpha determinants 5635
* Number of unique beta determinants 5633
.. >>>>> [ RES MEM : 3.155266 GB ] [ VIRT MEM : 15.554779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.593616 s ] [ CPU TIME: 7185.205469 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) 0.8709435164928436E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2015138125 0.040129 0.233E-01
1 -263.2839931984 0.030878 0.111E-02
2 -263.2848611988 0.029770 0.265E-04
3 -263.2849088992 0.029644 0.668E-06
4 -263.2849102760 0.029616 0.229E-07
5 -263.2849103195 0.029612 0.102E-08
6 -263.2849103213 0.029611 0.296E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.182205 GB ] [ VIRT MEM : 15.608501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.163432 s ] [ CPU TIME: 7258.001628 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.172470 GB ] [ VIRT MEM : 15.587013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.165080 s ] [ CPU TIME: 7258.216301 s ] <<<<< ..
* Energy of state 1 -263.2849103212945
* S^2 of state 1 0.2961131730672961E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.155865 GB ] [ VIRT MEM : 15.567432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.076377 s ] [ CPU TIME: 7351.312243 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.156109 GB ] [ VIRT MEM : 15.567432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.129723 s ] [ CPU TIME: 7358.139461 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.2849103212945
.. >>>>> [ RES MEM : 3.157890 GB ] [ VIRT MEM : 15.571167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.175565 s ] [ CPU TIME: 7364.006328 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.154156 GB ] [ VIRT MEM : 15.567432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.221961 s ] [ CPU TIME: 7369.945200 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 56082
* Number of fragmented tasks 12350
* Number of threads for PT2 128
* Memory (Gb) 0.7963657870888710
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.542820 0.257E-03 1.288840 0.583E-02 0.057028 0.252E-03 7.8687
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.716527191163609E-002
-------
.. >>>>> [ RES MEM : 3.696117 GB ] [ VIRT MEM : 16.095448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.287732 s ] [ CPU TIME: 8464.014811 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.696117 GB ] [ VIRT MEM : 16.095448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.333588 s ] [ CPU TIME: 8469.882932 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7045505341989312
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.28491032
# PT2 -0.25796563 0.00064922
# rPT2 -0.24401636 0.00061412
#
# E+PT2 -263.54287595 0.00064922
# E+rPT2 -263.52892669 0.00061412
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.961131730672961E-002
E = -263.284910321294
Variance = 1.28441642402428 +/- 5.839951761565159E-003
PT norm = 0.239092601122737 +/- 2.304403949563333E-004
PT2 = -0.257965626072791 +/- 6.492248550117954E-004
rPT2 = -0.244016364259034 +/- 6.141185983510641E-004
E+PT2 = -263.542875947367 +/- 6.492248550117954E-004
E+rPT2 = -263.528926685554 +/- 6.141185983510641E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.81171322533
Vee = 296.560835605146
Vecp = 0.000000000000000E+000
T = 262.883923128230
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3109 -263.58935546
-0.3791 -263.58987908
-0.4416 -263.59057972
-0.4964 -263.59140945
-0.5421 -263.59233815
-0.5776 -263.59337672
-0.6043 -263.59445700
=========== ===================
* Number of unique alpha determinants 10805
* Number of unique beta determinants 10805
.. >>>>> [ RES MEM : 3.702827 GB ] [ VIRT MEM : 16.095448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.277846 s ] [ CPU TIME: 8646.548496 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) 0.1716043874621391
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2849103213 0.029611 0.179E-01
1 -263.3546789680 0.016198 0.686E-03
2 -263.3553413294 0.015599 0.138E-04
3 -263.3553668845 0.015495 0.546E-06
4 -263.3553680448 0.015475 0.195E-07
5 -263.3553680867 0.015474 0.671E-09
6 -263.3553680881 0.015474 0.259E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.769478 GB ] [ VIRT MEM : 16.201649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.613421 s ] [ CPU TIME: 8816.977038 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.740227 GB ] [ VIRT MEM : 16.137188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.617191 s ] [ CPU TIME: 8817.461223 s ] <<<<< ..
* Energy of state 1 -263.3553680880693
* S^2 of state 1 0.1547413114994570E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.700390 GB ] [ VIRT MEM : 16.094215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.519092 s ] [ CPU TIME: 8899.881208 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.700619 GB ] [ VIRT MEM : 16.094215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.579742 s ] [ CPU TIME: 8907.644840 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.3553680880693
.. >>>>> [ RES MEM : 3.713982 GB ] [ VIRT MEM : 16.107738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.634745 s ] [ CPU TIME: 8914.685529 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.713982 GB ] [ VIRT MEM : 16.107738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.680486 s ] [ CPU TIME: 8920.538402 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 126482
* Number of fragmented tasks 18744
* Number of threads for PT2 128
* Memory (Gb) 1.582347305119038
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.549563 0.496E-03 1.059838 0.180E-02 0.039098 0.171E-03 8.3496
5 -263.550820 0.128E-02 1.064094 0.924E-02 0.039405 0.213E-03 9.4542
6 -263.550322 0.116E-02 1.059560 0.884E-02 0.039391 0.172E-03 10.7267
7 -263.550460 0.956E-03 1.061055 0.725E-02 0.039404 0.157E-03 12.1575
8 -263.550577 0.832E-03 1.061626 0.627E-02 0.039425 0.137E-03 13.2327
9 -263.550659 0.735E-03 1.061607 0.550E-02 0.039447 0.122E-03 14.6015
11 -263.550624 0.597E-03 1.061866 0.449E-02 0.039416 0.109E-03 16.6314
12 -263.550990 0.617E-03 1.064498 0.462E-02 0.039471 0.115E-03 17.7300
13 -263.550803 0.598E-03 1.062585 0.467E-02 0.039456 0.107E-03 19.1919
14 -263.550778 0.553E-03 1.061484 0.446E-02 0.039482 0.102E-03 20.3594
15 -263.550767 0.514E-03 1.061883 0.417E-02 0.039468 0.964E-04 21.7973
18 -263.550758 0.426E-03 1.061588 0.350E-02 0.039475 0.798E-04 24.1934
19 -263.550806 0.405E-03 1.061898 0.332E-02 0.039493 0.774E-04 25.5023
20 -263.550712 0.396E-03 1.061334 0.320E-02 0.039480 0.745E-04 26.8004
22 -263.550647 0.427E-03 1.060855 0.336E-02 0.039459 0.768E-04 29.2830
24 -263.550664 0.407E-03 1.060741 0.308E-02 0.039466 0.821E-04 30.3643
26 -263.550591 0.367E-03 1.060193 0.272E-02 0.039455 0.786E-04 31.8284
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.945496840167251E-002
-------
.. >>>>> [ RES MEM : 4.786465 GB ] [ VIRT MEM : 17.189163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.044536 s ] [ CPU TIME: 13116.847251 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.786465 GB ] [ VIRT MEM : 17.189163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.121835 s ] [ CPU TIME: 13126.779263 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7764584628557317
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.35536809
# PT2 -0.19522306 0.00036712
# rPT2 -0.18781290 0.00035319
#
# E+PT2 -263.55059114 0.00036712
# E+rPT2 -263.54318099 0.00035319
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.547413114994570E-002
E = -263.355368088069
Variance = 1.06019308563202 +/- 2.721758551623392E-003
PT norm = 0.198632747556068 +/- 1.977977244780503E-004
PT2 = -0.195223055818912 +/- 3.671217658359464E-004
rPT2 = -0.187812903640355 +/- 3.531867921132308E-004
E+PT2 = -263.550591143888 +/- 3.671217658359464E-004
E+rPT2 = -263.543180991710 +/- 3.531867921132308E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.88483335767
Vee = 296.497157803516
Vecp = 0.000000000000000E+000
T = 262.950263295430
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2440 -263.59081405
-0.3109 -263.59012225
-0.3791 -263.59015362
-0.4416 -263.59050844
-0.4964 -263.59104840
-0.5421 -263.59171080
-0.5776 -263.59248065
=========== ===================
* Number of unique alpha determinants 23545
* Number of unique beta determinants 23543
.. >>>>> [ RES MEM : 4.802212 GB ] [ VIRT MEM : 17.190224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.078189 s ] [ CPU TIME: 13334.340041 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) 0.3532219007611275
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3553680881 0.015474 0.104E-01
1 -263.3987706841 0.004426 0.239E-03
2 -263.3991014509 0.004208 0.120E-04
3 -263.3991223524 0.004176 0.352E-06
4 -263.3991231464 0.004168 0.146E-07
5 -263.3991231793 0.004167 0.554E-09
6 -263.3991231807 0.004167 0.194E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.924934 GB ] [ VIRT MEM : 17.400188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.068184 s ] [ CPU TIME: 14037.464237 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.788181 GB ] [ VIRT MEM : 17.185333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.082858 s ] [ CPU TIME: 14039.360223 s ] <<<<< ..
* Energy of state 1 -263.3991231807024
* S^2 of state 1 0.4166512688119141E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.783543 GB ] [ VIRT MEM : 17.185333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.930073 s ] [ CPU TIME: 14161.640651 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.783943 GB ] [ VIRT MEM : 17.185333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.012830 s ] [ CPU TIME: 14172.233832 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3991231807024
.. >>>>> [ RES MEM : 4.807350 GB ] [ VIRT MEM : 17.206825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.083092 s ] [ CPU TIME: 14181.223615 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.807350 GB ] [ VIRT MEM : 17.206825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.129862 s ] [ CPU TIME: 14187.211745 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 254357
* Number of fragmented tasks 24344
* Number of threads for PT2 128
* Memory (Gb) 3.154310341179371
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.558414 0.272E-02 0.929569 0.187E-01 0.029724 0.419E-03 13.0715
21 -263.557025 0.560E-03 0.923913 0.371E-02 0.029439 0.120E-03 14.2617
26 -263.557265 0.533E-03 0.925994 0.371E-02 0.029446 0.104E-03 15.5320
28 -263.557220 0.510E-03 0.924652 0.361E-02 0.029477 0.938E-04 16.8216
30 -263.557318 0.482E-03 0.924903 0.337E-02 0.029497 0.916E-04 18.2015
33 -263.557424 0.450E-03 0.925959 0.319E-02 0.029511 0.843E-04 19.6312
36 -263.557621 0.436E-03 0.926664 0.297E-02 0.029563 0.850E-04 21.7188
41 -263.557358 0.405E-03 0.924868 0.279E-02 0.029523 0.775E-04 23.0288
44 -263.557242 0.399E-03 0.924160 0.274E-02 0.029498 0.770E-04 24.3150
47 -263.557328 0.348E-03 0.924192 0.251E-02 0.029532 0.675E-04 25.4152
50 -263.557490 0.345E-03 0.925354 0.249E-02 0.029556 0.659E-04 26.4445
54 -263.557529 0.330E-03 0.925263 0.233E-02 0.029571 0.634E-04 27.9077
58 -263.557597 0.298E-03 0.925999 0.226E-02 0.029566 0.531E-04 30.1318
68 -263.557537 0.291E-03 0.925243 0.225E-02 0.029568 0.491E-04 31.2141
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.956763026924918E-002
-------
.. >>>>> [ RES MEM : 6.331573 GB ] [ VIRT MEM : 18.909752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172.934727 s ] [ CPU TIME: 18265.325904 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.331573 GB ] [ VIRT MEM : 18.909752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.004877 s ] [ CPU TIME: 18274.303604 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8189776603251612
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39912318
# PT2 -0.15841426 0.00029146
# rPT2 -0.15386484 0.00028309
#
# E+PT2 -263.55753744 0.00029146
# E+rPT2 -263.55298802 0.00028309
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.166512688119141E-003
E = -263.399123180702
Variance = 0.925243457362153 +/- 2.254988744361737E-003
PT norm = 0.171952406988821 +/- 1.427248560443215E-004
PT2 = -0.158414257269960 +/- 2.914583001310073E-004
rPT2 = -0.153864838610487 +/- 2.830880571243154E-004
E+PT2 = -263.557537437972 +/- 2.914583001310073E-004
E+rPT2 = -263.552988019313 +/- 2.830880571243154E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.93692840706
Vee = 296.465031105630
Vecp = 0.000000000000000E+000
T = 262.990729950075
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1878 -263.59743700
-0.2440 -263.59354488
-0.3109 -263.59199564
-0.3791 -263.59148399
-0.4416 -263.59146108
-0.4964 -263.59170428
-0.5421 -263.59211346
=========== ===================
* Number of unique alpha determinants 47130
* Number of unique beta determinants 47138
.. >>>>> [ RES MEM : 6.189564 GB ] [ VIRT MEM : 18.709717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.868935 s ] [ CPU TIME: 18491.338224 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) 0.7065521888434887
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3991231807 0.004167 0.409E-02
1 -263.4159184639 0.002148 0.215E-03
2 -263.4162946146 0.002251 0.151E-04
3 -263.4163379987 0.002379 0.126E-05
4 -263.4163409384 0.002402 0.930E-07
5 -263.4163411440 0.002404 0.647E-08
6 -263.4163411592 0.002405 0.466E-09
7 -263.4163411602 0.002405 0.267E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.518826 GB ] [ VIRT MEM : 16.997837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184.163715 s ] [ CPU TIME: 19599.832913 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.230705 GB ] [ VIRT MEM : 16.568138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184.198850 s ] [ CPU TIME: 19604.353596 s ] <<<<< ..
* Energy of state 1 -263.4163411602469
* S^2 of state 1 0.2404897336622587E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.201244 GB ] [ VIRT MEM : 16.545139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.123779 s ] [ CPU TIME: 19720.913371 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.188271 GB ] [ VIRT MEM : 16.529404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.253938 s ] [ CPU TIME: 19737.573050 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.4163411602469
.. >>>>> [ RES MEM : 4.205429 GB ] [ VIRT MEM : 16.541866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.360602 s ] [ CPU TIME: 19751.223431 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.205429 GB ] [ VIRT MEM : 16.541866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.402446 s ] [ CPU TIME: 19756.579899 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 474300
* Number of fragmented tasks 26981
* Number of threads for PT2 128
* Memory (Gb) 6.298236413300037
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.559799 0.215E-02 0.857348 0.151E-01 0.025766 0.287E-03 7.7659
5 -263.560706 0.130E-02 0.861425 0.942E-02 0.025966 0.188E-03 9.5729
6 -263.560546 0.106E-02 0.861353 0.758E-02 0.025955 0.152E-03 11.1957
7 -263.560319 0.916E-03 0.859817 0.655E-02 0.025928 0.130E-03 13.0239
8 -263.560504 0.851E-03 0.862576 0.674E-02 0.025916 0.109E-03 14.5459
9 -263.560255 0.790E-03 0.861448 0.603E-02 0.025857 0.113E-03 16.2023
11 -263.560518 0.736E-03 0.862208 0.513E-02 0.025933 0.126E-03 17.7640
12 -263.560575 0.673E-03 0.862950 0.473E-02 0.025940 0.115E-03 19.2206
13 -263.560470 0.627E-03 0.863023 0.434E-02 0.025909 0.110E-03 20.4589
14 -263.560601 0.595E-03 0.863942 0.412E-02 0.025931 0.104E-03 21.8445
15 -263.560409 0.566E-03 0.863321 0.381E-02 0.025887 0.993E-04 23.3853
17 -263.560024 0.583E-03 0.861242 0.374E-02 0.025805 0.108E-03 25.1364
18 -263.559767 0.608E-03 0.859666 0.387E-02 0.025758 0.113E-03 26.9402
20 -263.559541 0.648E-03 0.859320 0.470E-02 0.025712 0.110E-03 28.7108
21 -263.559561 0.622E-03 0.859475 0.449E-02 0.025710 0.106E-03 30.6573
24 -263.559782 0.588E-03 0.861899 0.440E-02 0.025726 0.975E-04 32.1490
25 -263.559805 0.564E-03 0.862345 0.424E-02 0.025724 0.935E-04 33.6273
27 -263.559873 0.593E-03 0.862627 0.419E-02 0.025736 0.986E-04 35.0323
28 -263.559972 0.580E-03 0.863404 0.412E-02 0.025748 0.958E-04 36.6711
29 -263.560058 0.566E-03 0.864090 0.403E-02 0.025757 0.928E-04 38.0289
30 -263.559979 0.553E-03 0.863775 0.390E-02 0.025738 0.917E-04 39.7016
32 -263.560092 0.524E-03 0.864484 0.370E-02 0.025765 0.891E-04 41.9914
33 -263.560082 0.507E-03 0.864727 0.359E-02 0.025757 0.867E-04 43.1214
34 -263.560067 0.492E-03 0.864876 0.349E-02 0.025748 0.846E-04 44.3230
36 -263.560123 0.448E-03 0.864773 0.326E-02 0.025769 0.746E-04 45.4578
37 -263.560132 0.435E-03 0.865290 0.322E-02 0.025760 0.731E-04 47.2560
40 -263.560442 0.465E-03 0.867228 0.339E-02 0.025812 0.780E-04 48.2875
41 -263.560463 0.454E-03 0.867103 0.331E-02 0.025820 0.765E-04 49.5253
42 -263.560598 0.450E-03 0.868370 0.333E-02 0.025831 0.754E-04 52.7968
45 -263.560717 0.427E-03 0.868838 0.313E-02 0.025853 0.718E-04 54.3987
48 -263.560725 0.395E-03 0.868898 0.293E-02 0.025858 0.669E-04 55.8883
50 -263.560582 0.406E-03 0.867776 0.310E-02 0.025842 0.658E-04 56.9672
52 -263.560642 0.394E-03 0.868034 0.299E-02 0.025855 0.641E-04 57.9837
54 -263.560740 0.378E-03 0.868664 0.293E-02 0.025869 0.597E-04 59.1333
58 -263.560581 0.376E-03 0.866953 0.302E-02 0.025861 0.564E-04 60.8836
60 -263.560525 0.368E-03 0.866203 0.299E-02 0.025860 0.546E-04 62.1248
63 -263.560428 0.363E-03 0.865243 0.291E-02 0.025859 0.552E-04 64.1608
68 -263.560505 0.344E-03 0.865538 0.275E-02 0.025877 0.529E-04 65.4061
70 -263.560403 0.347E-03 0.864810 0.275E-02 0.025865 0.526E-04 66.6360
72 -263.560434 0.343E-03 0.864803 0.273E-02 0.025877 0.524E-04 67.8878
74 -263.560565 0.356E-03 0.866125 0.287E-02 0.025888 0.534E-04 69.7302
77 -263.560548 0.351E-03 0.866185 0.290E-02 0.025884 0.517E-04 71.5887
80 -263.560450 0.345E-03 0.865470 0.285E-02 0.025871 0.506E-04 72.8916
82 -263.560358 0.352E-03 0.865054 0.286E-02 0.025854 0.519E-04 73.9628
84 -263.560368 0.348E-03 0.865181 0.282E-02 0.025853 0.509E-04 75.7048
86 -263.560441 0.336E-03 0.865967 0.274E-02 0.025856 0.491E-04 79.1176
94 -263.560503 0.308E-03 0.866502 0.253E-02 0.025866 0.452E-04 80.2756
97 -263.560525 0.311E-03 0.866611 0.256E-02 0.025870 0.453E-04 81.7040
103 -263.560469 0.303E-03 0.865826 0.252E-02 0.025871 0.433E-04 83.8991
105 -263.560431 0.296E-03 0.865606 0.248E-02 0.025863 0.419E-04 86.5720
112 -263.560353 0.280E-03 0.865139 0.234E-02 0.025849 0.401E-04 87.6219
113 -263.560368 0.278E-03 0.865262 0.232E-02 0.025850 0.398E-04 89.1134
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.585136626968704E-002
-------
.. >>>>> [ RES MEM : 4.622608 GB ] [ VIRT MEM : 17.246929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.361404 s ] [ CPU TIME: 31309.192784 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.622608 GB ] [ VIRT MEM : 17.246929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.432614 s ] [ CPU TIME: 31318.306623 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8355298226178891
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41634116
# PT2 -0.14404569 0.00027658
# rPT2 -0.14041575 0.00026961
#
# E+PT2 -263.56038685 0.00027658
# E+rPT2 -263.55675691 0.00026961
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.404897336622587E-003
E = -263.416341160247
Variance = 0.865452239677372 +/- 2.310765711213512E-003
PT norm = 0.160783600748606 +/- 1.226213513877443E-004
PT2 = -0.144045689347366 +/- 2.765762452753407E-004
rPT2 = -0.140415750354908 +/- 2.696065476629986E-004
E+PT2 = -263.560386849594 +/- 2.765762452753407E-004
E+rPT2 = -263.556756910602 +/- 2.696065476629986E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.95793327052
Vee = 296.445168781353
Vecp = 0.000000000000000E+000
T = 263.014379158265
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1539 -263.59610617
-0.1878 -263.59708049
-0.2440 -263.59425481
-0.3109 -263.59277483
-0.3791 -263.59217178
-0.4416 -263.59203020
-0.4964 -263.59215012
=========== ===================
* Number of unique alpha determinants 79052
* Number of unique beta determinants 79077
.. >>>>> [ RES MEM : 4.453739 GB ] [ VIRT MEM : 16.752045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.984679 s ] [ CPU TIME: 31785.993753 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) 1.333182267844677
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4163411602 0.002405 0.221E-02
1 -263.4256877137 0.002780 0.248E-03
2 -263.4260931001 0.003011 0.242E-04
3 -263.4261682409 0.003154 0.236E-05
4 -263.4261741620 0.003189 0.234E-06
5 -263.4261747222 0.003198 0.244E-07
6 -263.4261747847 0.003201 0.314E-08
7 -263.4261747922 0.003202 0.305E-09
8 -263.4261747929 0.003202 0.227E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.062557 GB ] [ VIRT MEM : 17.595814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.058378 s ] [ CPU TIME: 33714.663741 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.457085 GB ] [ VIRT MEM : 16.736427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.107860 s ] [ CPU TIME: 33720.996356 s ] <<<<< ..
* Energy of state 1 -263.4261747929145
* S^2 of state 1 0.3202458668841183E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.420841 GB ] [ VIRT MEM : 16.697487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.359309 s ] [ CPU TIME: 33843.812374 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.396770 GB ] [ VIRT MEM : 16.671513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.578768 s ] [ CPU TIME: 33871.902593 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4261747929145
.. >>>>> [ RES MEM : 4.509705 GB ] [ VIRT MEM : 16.775753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.799580 s ] [ CPU TIME: 33900.163720 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.509705 GB ] [ VIRT MEM : 16.775753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.848558 s ] [ CPU TIME: 33906.433402 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* Number of tasks 935343
* Number of fragmented tasks 28721
* Number of threads for PT2 128
* Memory (Gb) 12.58615480609238
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.564539 0.152E-02 0.839944 0.841E-02 0.024359 0.265E-03 17.3517
4 -263.564791 0.106E-02 0.847518 0.100E-01 0.024287 0.194E-03 22.3487
5 -263.563850 0.128E-02 0.841745 0.976E-02 0.024158 0.203E-03 26.4573
6 -263.563016 0.128E-02 0.836588 0.928E-02 0.024019 0.200E-03 31.4736
7 -263.563407 0.115E-02 0.837186 0.780E-02 0.024127 0.202E-03 35.0945
8 -263.563135 0.103E-02 0.834281 0.736E-02 0.024127 0.174E-03 39.8962
9 -263.563659 0.105E-02 0.838903 0.803E-02 0.024181 0.162E-03 45.2069
10 -263.563655 0.938E-03 0.838377 0.718E-02 0.024186 0.145E-03 46.3452
11 -263.563652 0.802E-03 0.839570 0.644E-02 0.024163 0.123E-03 48.5560
12 -263.563776 0.741E-03 0.840193 0.590E-02 0.024173 0.112E-03 52.3562
13 -263.563572 0.712E-03 0.839516 0.546E-02 0.024121 0.116E-03 55.8029
14 -263.563697 0.670E-03 0.840270 0.510E-02 0.024141 0.109E-03 59.8184
15 -263.563522 0.648E-03 0.838956 0.493E-02 0.024116 0.105E-03 63.5949
17 -263.563857 0.621E-03 0.842794 0.527E-02 0.024118 0.904E-04 66.1729
18 -263.563808 0.587E-03 0.842811 0.496E-02 0.024100 0.871E-04 69.8893
19 -263.563650 0.578E-03 0.842612 0.469E-02 0.024059 0.922E-04 74.9382
20 -263.563488 0.572E-03 0.841624 0.456E-02 0.024032 0.916E-04 77.9901
21 -263.563461 0.544E-03 0.841589 0.433E-02 0.024023 0.875E-04 80.3965
22 -263.563551 0.527E-03 0.842351 0.420E-02 0.024032 0.839E-04 81.6078
23 -263.563310 0.555E-03 0.840680 0.444E-02 0.023989 0.851E-04 84.2429
24 -263.563474 0.556E-03 0.841675 0.437E-02 0.024021 0.877E-04 87.0083
25 -263.563259 0.576E-03 0.840197 0.444E-02 0.023987 0.911E-04 90.1550
27 -263.563306 0.534E-03 0.840659 0.412E-02 0.023993 0.844E-04 93.9540
28 -263.563210 0.523E-03 0.839851 0.405E-02 0.023981 0.822E-04 98.7120
29 -263.563441 0.556E-03 0.841582 0.428E-02 0.024007 0.837E-04 102.3452
30 -263.563418 0.537E-03 0.841533 0.413E-02 0.024003 0.810E-04 105.3272
31 -263.563537 0.533E-03 0.842679 0.416E-02 0.024013 0.789E-04 107.2187
32 -263.563660 0.516E-03 0.843272 0.401E-02 0.024041 0.796E-04 111.2672
33 -263.563527 0.518E-03 0.842580 0.395E-02 0.024013 0.820E-04 112.9142
34 -263.563516 0.502E-03 0.842932 0.385E-02 0.024006 0.799E-04 117.1639
35 -263.563591 0.493E-03 0.843697 0.381E-02 0.024007 0.776E-04 119.6226
36 -263.563594 0.479E-03 0.843486 0.371E-02 0.024011 0.755E-04 121.3523
37 -263.563620 0.467E-03 0.843487 0.361E-02 0.024019 0.738E-04 122.9615
38 -263.563606 0.469E-03 0.843036 0.359E-02 0.024026 0.752E-04 124.1784
39 -263.563634 0.458E-03 0.843605 0.354E-02 0.024022 0.734E-04 126.4273
40 -263.563705 0.452E-03 0.843977 0.347E-02 0.024036 0.729E-04 128.3615
41 -263.563846 0.463E-03 0.845480 0.371E-02 0.024045 0.717E-04 131.8835
42 -263.563853 0.452E-03 0.845692 0.362E-02 0.024040 0.701E-04 136.0811
43 -263.563811 0.443E-03 0.845542 0.354E-02 0.024029 0.693E-04 138.6726
44 -263.564028 0.485E-03 0.846679 0.364E-02 0.024072 0.801E-04 139.9451
45 -263.564038 0.474E-03 0.846900 0.357E-02 0.024069 0.783E-04 142.6601
47 -263.563974 0.447E-03 0.846572 0.341E-02 0.024053 0.738E-04 146.5381
48 -263.563964 0.438E-03 0.846705 0.334E-02 0.024049 0.724E-04 147.9678
49 -263.563997 0.430E-03 0.847338 0.333E-02 0.024045 0.710E-04 150.4074
50 -263.564058 0.426E-03 0.847618 0.328E-02 0.024059 0.708E-04 152.5540
51 -263.564060 0.417E-03 0.847530 0.321E-02 0.024061 0.694E-04 154.4890
52 -263.564025 0.411E-03 0.847270 0.316E-02 0.024056 0.683E-04 156.8274
54 -263.563933 0.402E-03 0.846687 0.314E-02 0.024045 0.650E-04 159.5696
55 -263.563975 0.396E-03 0.847165 0.312E-02 0.024047 0.639E-04 161.1650
58 -263.564035 0.378E-03 0.847515 0.296E-02 0.024060 0.613E-04 164.5031
59 -263.564092 0.376E-03 0.848214 0.300E-02 0.024062 0.603E-04 165.5286
61 -263.564048 0.365E-03 0.848183 0.290E-02 0.024052 0.588E-04 167.7759
62 -263.564016 0.361E-03 0.847772 0.288E-02 0.024052 0.578E-04 170.0912
63 -263.564049 0.353E-03 0.847805 0.278E-02 0.024063 0.575E-04 173.1809
67 -263.564082 0.352E-03 0.848168 0.273E-02 0.024068 0.575E-04 175.2535
68 -263.563970 0.364E-03 0.847415 0.279E-02 0.024050 0.595E-04 177.2097
69 -263.563983 0.359E-03 0.847560 0.276E-02 0.024050 0.586E-04 179.4793
71 -263.564035 0.365E-03 0.847748 0.273E-02 0.024065 0.618E-04 183.4217
74 -263.563997 0.354E-03 0.847673 0.265E-02 0.024055 0.598E-04 187.5937
76 -263.564042 0.346E-03 0.847899 0.259E-02 0.024062 0.586E-04 190.9153
77 -263.564084 0.344E-03 0.848256 0.258E-02 0.024066 0.580E-04 192.2288
78 -263.564127 0.342E-03 0.848740 0.259E-02 0.024069 0.573E-04 194.8117
80 -263.564087 0.343E-03 0.848197 0.259E-02 0.024069 0.581E-04 197.9443
82 -263.563998 0.343E-03 0.847517 0.261E-02 0.024055 0.575E-04 200.4858
84 -263.563969 0.341E-03 0.847110 0.258E-02 0.024058 0.583E-04 203.3282
86 -263.563976 0.334E-03 0.847042 0.252E-02 0.024061 0.572E-04 205.9538
87 -263.564012 0.332E-03 0.847157 0.250E-02 0.024070 0.573E-04 208.6419
89 -263.564012 0.337E-03 0.847182 0.255E-02 0.024071 0.576E-04 210.7567
91 -263.563924 0.335E-03 0.846656 0.252E-02 0.024053 0.577E-04 213.9326
92 -263.563897 0.333E-03 0.846502 0.250E-02 0.024048 0.572E-04 215.1058
93 -263.563904 0.329E-03 0.846459 0.247E-02 0.024052 0.567E-04 216.4551
95 -263.563841 0.328E-03 0.846074 0.246E-02 0.024039 0.563E-04 217.6464
96 -263.563879 0.326E-03 0.846387 0.245E-02 0.024043 0.559E-04 219.5196
97 -263.563918 0.325E-03 0.846712 0.245E-02 0.024049 0.555E-04 222.7174
100 -263.563966 0.320E-03 0.846966 0.241E-02 0.024058 0.544E-04 224.0736
103 -263.563971 0.311E-03 0.847325 0.236E-02 0.024052 0.529E-04 227.6974
104 -263.563940 0.309E-03 0.847009 0.236E-02 0.024050 0.525E-04 230.1467
105 -263.563935 0.307E-03 0.846856 0.234E-02 0.024052 0.520E-04 232.7286
107 -263.564003 0.309E-03 0.847479 0.234E-02 0.024058 0.523E-04 234.0447
109 -263.564010 0.307E-03 0.847533 0.231E-02 0.024058 0.520E-04 235.2866
111 -263.564014 0.302E-03 0.847890 0.229E-02 0.024052 0.516E-04 238.6572
113 -263.564035 0.300E-03 0.848165 0.228E-02 0.024053 0.509E-04 241.2423
114 -263.564053 0.298E-03 0.848386 0.227E-02 0.024054 0.505E-04 244.1193
115 -263.564055 0.295E-03 0.848204 0.226E-02 0.024058 0.502E-04 245.1981
118 -263.564069 0.294E-03 0.848454 0.224E-02 0.024057 0.497E-04 247.6110
120 -263.564033 0.292E-03 0.848037 0.224E-02 0.024057 0.495E-04 250.6691
122 -263.563971 0.280E-03 0.847466 0.215E-02 0.024050 0.470E-04 251.8987
123 -263.564010 0.280E-03 0.847547 0.214E-02 0.024061 0.479E-04 254.1442
124 -263.563998 0.278E-03 0.847522 0.212E-02 0.024057 0.476E-04 256.6777
125 -263.564018 0.277E-03 0.847622 0.210E-02 0.024061 0.474E-04 259.1816
126 -263.564013 0.274E-03 0.847604 0.209E-02 0.024059 0.471E-04 260.8270
127 -263.564040 0.274E-03 0.847760 0.208E-02 0.024064 0.470E-04 262.5065
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.405990573873576E-002
-------
.. >>>>> [ RES MEM : 3.908070 GB ] [ VIRT MEM : 16.349594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.553745 s ] [ CPU TIME: 67744.724150 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.909443 GB ] [ VIRT MEM : 16.311630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.631087 s ] [ CPU TIME: 67754.621165 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8430662408257624
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42617479
# PT2 -0.13785317 0.00027173
# rPT2 -0.13461436 0.00026534
#
# E+PT2 -263.56402796 0.00027173
# E+rPT2 -263.56078915 0.00026534
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.202458668841183E-003
E = -263.426174792914
Variance = 0.847758003627131 +/- 2.060149890317393E-003
PT norm = 0.155112558288282 +/- 1.509915168099496E-004
PT2 = -0.137853167186235 +/- 2.717284086132514E-004
rPT2 = -0.134614358411767 +/- 2.653442509471475E-004
E+PT2 = -263.564027960101 +/- 2.717284086132514E-004
E+rPT2 = -263.560789151326 +/- 2.653442509471475E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1031.97470130928
Vee = 296.429676632420
Vecp = 0.000000000000000E+000
T = 263.036805713292
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1404 -263.65435247
-0.1539 -263.61163869
-0.1878 -263.60178892
-0.2440 -263.59694880
-0.3109 -263.59475551
-0.3791 -263.59377849
-0.4416 -263.59339625
=========== ===================
* Number of unique alpha determinants 129593
* Number of unique beta determinants 129652
.. >>>>> [ RES MEM : 3.725170 GB ] [ VIRT MEM : 16.094162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 581.881289 s ] [ CPU TIME: 68385.295979 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) 2.516615856438875
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4261747929 0.003202 0.186E-02
1 -263.4344662996 0.003511 0.141E-03
2 -263.4347093968 0.003669 0.155E-04
3 -263.4347627911 0.003816 0.269E-05
4 -263.4347694170 0.003871 0.279E-06
5 -263.4347701901 0.003879 0.434E-07
6 -263.4347702993 0.003882 0.590E-08
7 -263.4347703162 0.003885 0.796E-09
8 -263.4347703183 0.003885 0.784E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.268471 GB ] [ VIRT MEM : 18.165710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 611.080602 s ] [ CPU TIME: 71776.465563 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.057499 GB ] [ VIRT MEM : 16.446949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 611.179408 s ] [ CPU TIME: 71789.111911 s ] <<<<< ..
* Energy of state 1 -263.4347703182646
* S^2 of state 1 0.3885379992433454E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.852791 GB ] [ VIRT MEM : 16.229801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 622.744732 s ] [ CPU TIME: 71979.495200 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.651741 GB ] [ VIRT MEM : 15.996925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 623.233140 s ] [ CPU TIME: 72027.479892 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4347703182646
.. >>>>> [ RES MEM : 3.755363 GB ] [ VIRT MEM : 16.070488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 623.644598 s ] [ CPU TIME: 72080.144059 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.757656 GB ] [ VIRT MEM : 16.073376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 623.700769 s ] [ CPU TIME: 72087.332560 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* Number of tasks 1777602
* Number of fragmented tasks 30378
* Number of threads for PT2 128
* Memory (Gb) 25.16199159167707
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.562805 0.846E-03 0.799166 0.122E-01 0.021953 0.893E-04 83.0974
4 -263.563918 0.133E-02 0.805026 0.103E-01 0.022123 0.199E-03 105.7542
5 -263.563339 0.118E-02 0.802201 0.837E-02 0.022005 0.197E-03 127.6540
6 -263.563380 0.986E-03 0.801591 0.680E-02 0.022023 0.172E-03 148.6849
7 -263.563196 0.848E-03 0.801871 0.570E-02 0.021954 0.161E-03 169.4665
8 -263.563307 0.739E-03 0.803082 0.506E-02 0.021992 0.144E-03 191.4140
9 -263.563453 0.666E-03 0.803780 0.450E-02 0.022018 0.129E-03 212.9593
10 -263.563383 0.598E-03 0.803263 0.405E-02 0.022008 0.115E-03 221.1021
11 -263.563546 0.567E-03 0.805704 0.450E-02 0.022001 0.102E-03 235.2398
12 -263.564078 0.750E-03 0.809190 0.543E-02 0.022084 0.126E-03 252.7027
13 -263.564147 0.692E-03 0.810431 0.514E-02 0.022079 0.116E-03 268.4962
14 -263.564516 0.743E-03 0.811793 0.495E-02 0.022162 0.136E-03 289.0769
15 -263.564662 0.706E-03 0.813128 0.480E-02 0.022181 0.128E-03 305.6230
16 -263.564557 0.669E-03 0.812423 0.450E-02 0.022163 0.122E-03 307.0698
17 -263.564900 0.719E-03 0.814940 0.494E-02 0.022212 0.125E-03 315.0351
18 -263.564433 0.826E-03 0.812707 0.517E-02 0.022118 0.151E-03 334.4479
19 -263.564514 0.785E-03 0.812945 0.489E-02 0.022143 0.145E-03 352.1303
20 -263.564497 0.745E-03 0.812992 0.464E-02 0.022131 0.138E-03 373.1067
21 -263.564664 0.729E-03 0.813854 0.450E-02 0.022169 0.135E-03 377.6215
22 -263.564530 0.708E-03 0.812619 0.446E-02 0.022151 0.130E-03 393.5256
23 -263.564500 0.677E-03 0.812142 0.429E-02 0.022158 0.125E-03 403.3680
24 -263.564634 0.662E-03 0.812787 0.416E-02 0.022179 0.121E-03 418.9997
25 -263.564722 0.641E-03 0.813412 0.403E-02 0.022192 0.117E-03 429.0680
26 -263.564822 0.624E-03 0.813941 0.391E-02 0.022207 0.113E-03 432.4943
27 -263.564796 0.600E-03 0.813589 0.378E-02 0.022208 0.109E-03 448.2915
28 -263.565004 0.590E-03 0.814801 0.366E-02 0.022247 0.109E-03 465.9856
29 -263.565190 0.599E-03 0.815537 0.361E-02 0.022290 0.114E-03 483.6104
30 -263.565362 0.604E-03 0.816287 0.357E-02 0.022328 0.116E-03 500.2906
31 -263.565323 0.585E-03 0.815790 0.349E-02 0.022326 0.113E-03 509.9596
32 -263.565364 0.568E-03 0.816091 0.339E-02 0.022330 0.109E-03 529.0930
33 -263.565404 0.552E-03 0.816469 0.331E-02 0.022338 0.106E-03 537.3793
34 -263.565357 0.537E-03 0.816164 0.322E-02 0.022329 0.103E-03 555.7584
35 -263.565417 0.525E-03 0.816337 0.313E-02 0.022344 0.101E-03 565.7659
36 -263.565313 0.521E-03 0.815223 0.324E-02 0.022337 0.987E-04 575.1862
37 -263.565371 0.524E-03 0.815377 0.326E-02 0.022349 0.985E-04 583.4290
38 -263.565364 0.510E-03 0.815014 0.319E-02 0.022355 0.960E-04 595.7341
39 -263.565358 0.497E-03 0.815026 0.311E-02 0.022356 0.935E-04 597.4717
40 -263.565530 0.514E-03 0.816159 0.324E-02 0.022382 0.950E-04 608.3850
41 -263.565525 0.502E-03 0.816380 0.317E-02 0.022376 0.929E-04 623.2717
42 -263.565505 0.490E-03 0.816093 0.310E-02 0.022378 0.906E-04 641.2725
43 -263.565540 0.479E-03 0.816393 0.304E-02 0.022383 0.887E-04 656.9670
44 -263.565702 0.496E-03 0.817780 0.329E-02 0.022402 0.885E-04 659.7804
45 -263.565569 0.495E-03 0.816610 0.338E-02 0.022387 0.865E-04 669.1366
46 -263.565641 0.490E-03 0.816873 0.331E-02 0.022402 0.858E-04 671.5940
47 -263.565677 0.481E-03 0.817104 0.325E-02 0.022408 0.842E-04 688.0500
48 -263.565700 0.471E-03 0.817180 0.318E-02 0.022412 0.825E-04 693.8312
49 -263.565675 0.462E-03 0.816872 0.313E-02 0.022410 0.808E-04 703.5487
50 -263.565781 0.465E-03 0.817609 0.315E-02 0.022425 0.806E-04 717.5929
51 -263.565866 0.467E-03 0.818021 0.315E-02 0.022446 0.813E-04 728.5288
52 -263.565789 0.464E-03 0.817600 0.312E-02 0.022433 0.807E-04 735.5593
53 -263.565695 0.465E-03 0.817110 0.310E-02 0.022415 0.812E-04 739.6664
54 -263.565671 0.457E-03 0.816954 0.304E-02 0.022410 0.798E-04 749.0755
55 -263.565661 0.449E-03 0.816929 0.299E-02 0.022408 0.784E-04 756.4860
56 -263.565616 0.443E-03 0.816801 0.293E-02 0.022398 0.776E-04 758.9861
58 -263.565620 0.428E-03 0.816970 0.284E-02 0.022393 0.750E-04 772.8607
59 -263.565541 0.428E-03 0.816554 0.282E-02 0.022378 0.753E-04 774.0667
60 -263.565585 0.423E-03 0.816839 0.279E-02 0.022386 0.745E-04 780.1357
61 -263.565608 0.432E-03 0.816869 0.282E-02 0.022391 0.768E-04 787.4147
62 -263.565695 0.434E-03 0.817546 0.286E-02 0.022401 0.763E-04 795.3291
63 -263.565763 0.433E-03 0.817938 0.284E-02 0.022414 0.761E-04 807.2990
64 -263.565774 0.426E-03 0.818031 0.280E-02 0.022417 0.749E-04 809.1761
65 -263.565772 0.419E-03 0.818044 0.275E-02 0.022415 0.738E-04 810.9890
67 -263.565924 0.421E-03 0.819222 0.280E-02 0.022434 0.730E-04 819.3274
68 -263.565920 0.415E-03 0.819019 0.276E-02 0.022438 0.720E-04 825.6760
69 -263.565994 0.408E-03 0.819364 0.274E-02 0.022454 0.705E-04 833.4646
70 -263.566054 0.406E-03 0.819761 0.273E-02 0.022463 0.701E-04 836.8506
71 -263.565986 0.406E-03 0.819504 0.270E-02 0.022448 0.707E-04 849.7346
72 -263.565956 0.402E-03 0.819256 0.267E-02 0.022444 0.698E-04 853.1169
73 -263.565945 0.396E-03 0.819209 0.264E-02 0.022442 0.689E-04 855.0436
74 -263.565982 0.393E-03 0.819301 0.260E-02 0.022451 0.686E-04 871.8528
75 -263.565954 0.388E-03 0.819192 0.257E-02 0.022443 0.681E-04 874.4243
76 -263.565881 0.390E-03 0.818605 0.260E-02 0.022434 0.679E-04 880.3772
77 -263.565865 0.385E-03 0.818712 0.257E-02 0.022427 0.673E-04 893.2243
78 -263.565875 0.380E-03 0.818966 0.255E-02 0.022426 0.665E-04 901.7704
79 -263.565781 0.387E-03 0.818333 0.260E-02 0.022413 0.670E-04 905.6910
80 -263.565844 0.380E-03 0.818555 0.255E-02 0.022429 0.657E-04 917.8824
81 -263.565793 0.379E-03 0.818169 0.255E-02 0.022421 0.653E-04 923.2001
82 -263.565778 0.374E-03 0.818095 0.252E-02 0.022417 0.646E-04 930.6702
84 -263.565752 0.366E-03 0.817825 0.247E-02 0.022416 0.631E-04 942.6488
85 -263.565754 0.362E-03 0.817994 0.245E-02 0.022413 0.624E-04 947.6656
86 -263.565753 0.357E-03 0.817834 0.243E-02 0.022417 0.619E-04 961.6919
87 -263.565781 0.354E-03 0.817845 0.240E-02 0.022426 0.618E-04 970.0242
89 -263.565735 0.355E-03 0.817627 0.242E-02 0.022417 0.616E-04 975.1275
90 -263.565727 0.351E-03 0.817513 0.239E-02 0.022417 0.609E-04 977.1081
91 -263.565754 0.345E-03 0.817916 0.232E-02 0.022416 0.607E-04 989.6124
92 -263.565788 0.343E-03 0.818027 0.230E-02 0.022424 0.607E-04 994.6553
93 -263.565771 0.340E-03 0.817928 0.228E-02 0.022422 0.601E-04 999.8459
94 -263.565750 0.337E-03 0.817657 0.227E-02 0.022421 0.595E-04 1005.6782
95 -263.565756 0.333E-03 0.817726 0.224E-02 0.022421 0.588E-04 1007.2678
96 -263.565744 0.330E-03 0.817640 0.222E-02 0.022420 0.582E-04 1014.6074
97 -263.565706 0.329E-03 0.817386 0.221E-02 0.022415 0.579E-04 1027.3379
98 -263.565633 0.333E-03 0.816880 0.225E-02 0.022404 0.584E-04 1030.0414
100 -263.565629 0.331E-03 0.816888 0.223E-02 0.022400 0.579E-04 1033.7295
101 -263.565611 0.328E-03 0.816769 0.221E-02 0.022397 0.574E-04 1040.2915
103 -263.565516 0.330E-03 0.816300 0.220E-02 0.022377 0.582E-04 1051.0187
104 -263.565476 0.324E-03 0.816090 0.216E-02 0.022370 0.574E-04 1061.9273
105 -263.565474 0.321E-03 0.816008 0.214E-02 0.022373 0.569E-04 1074.5327
106 -263.565536 0.324E-03 0.816417 0.216E-02 0.022383 0.573E-04 1075.9875
107 -263.565619 0.331E-03 0.816962 0.221E-02 0.022395 0.581E-04 1079.2963
109 -263.565635 0.326E-03 0.817098 0.218E-02 0.022397 0.571E-04 1086.0767
110 -263.565678 0.326E-03 0.817512 0.220E-02 0.022402 0.567E-04 1089.8313
111 -263.565649 0.324E-03 0.817300 0.219E-02 0.022398 0.564E-04 1098.2756
112 -263.565629 0.322E-03 0.817246 0.217E-02 0.022393 0.560E-04 1100.6021
113 -263.565612 0.319E-03 0.817213 0.215E-02 0.022390 0.556E-04 1109.9246
114 -263.565583 0.318E-03 0.816894 0.215E-02 0.022389 0.552E-04 1119.4520
115 -263.565635 0.319E-03 0.817248 0.216E-02 0.022396 0.551E-04 1123.1875
116 -263.565641 0.307E-03 0.817252 0.208E-02 0.022398 0.531E-04 1131.0029
118 -263.565675 0.302E-03 0.817623 0.207E-02 0.022400 0.526E-04 1133.5140
119 -263.565675 0.300E-03 0.817657 0.205E-02 0.022399 0.521E-04 1134.9401
120 -263.565613 0.304E-03 0.817332 0.206E-02 0.022387 0.530E-04 1145.0587
121 -263.565613 0.301E-03 0.817282 0.204E-02 0.022389 0.526E-04 1148.3181
122 -263.565639 0.300E-03 0.817424 0.203E-02 0.022393 0.524E-04 1153.3128
123 -263.565603 0.300E-03 0.817317 0.202E-02 0.022384 0.528E-04 1165.0324
124 -263.565616 0.298E-03 0.817508 0.201E-02 0.022384 0.523E-04 1178.3541
125 -263.565620 0.295E-03 0.817515 0.199E-02 0.022385 0.519E-04 1184.4617
126 -263.565597 0.294E-03 0.817317 0.199E-02 0.022383 0.515E-04 1194.1692
127 -263.565573 0.292E-03 0.817102 0.198E-02 0.022381 0.512E-04 1197.7293
128 -263.565554 0.291E-03 0.816958 0.197E-02 0.022378 0.508E-04 1206.1975
129 -263.565429 0.292E-03 0.816005 0.199E-02 0.022363 0.508E-04 1211.0583
131 -263.565482 0.291E-03 0.816484 0.198E-02 0.022370 0.505E-04 1217.5904
132 -263.565495 0.289E-03 0.816592 0.197E-02 0.022371 0.501E-04 1221.9094
134 -263.565444 0.288E-03 0.816100 0.199E-02 0.022366 0.496E-04 1229.9332
136 -263.565446 0.284E-03 0.816292 0.197E-02 0.022362 0.489E-04 1237.2066
137 -263.565461 0.282E-03 0.816366 0.195E-02 0.022366 0.487E-04 1247.1587
138 -263.565480 0.281E-03 0.816543 0.195E-02 0.022368 0.484E-04 1253.4027
139 -263.565500 0.280E-03 0.816577 0.193E-02 0.022373 0.483E-04 1261.5408
142 -263.565449 0.273E-03 0.816330 0.190E-02 0.022363 0.472E-04 1266.5925
143 -263.565448 0.271E-03 0.816282 0.188E-02 0.022364 0.469E-04 1275.8167
144 -263.565433 0.270E-03 0.816162 0.187E-02 0.022361 0.466E-04 1280.9508
145 -263.565449 0.269E-03 0.816268 0.187E-02 0.022364 0.463E-04 1281.9706
146 -263.565476 0.268E-03 0.816524 0.187E-02 0.022367 0.461E-04 1288.0132
147 -263.565442 0.268E-03 0.816262 0.188E-02 0.022362 0.461E-04 1294.8406
148 -263.565431 0.267E-03 0.816179 0.186E-02 0.022360 0.458E-04 1296.2810
149 -263.565437 0.265E-03 0.816215 0.185E-02 0.022361 0.455E-04 1304.2705
151 -263.565386 0.265E-03 0.816037 0.184E-02 0.022350 0.457E-04 1310.1239
152 -263.565395 0.263E-03 0.816178 0.183E-02 0.022350 0.454E-04 1319.7321
153 -263.565372 0.263E-03 0.816038 0.182E-02 0.022346 0.453E-04 1327.0204
154 -263.565351 0.262E-03 0.815925 0.182E-02 0.022342 0.451E-04 1335.3331
155 -263.565316 0.254E-03 0.815680 0.176E-02 0.022337 0.444E-04 1344.6626
156 -263.565268 0.257E-03 0.815316 0.178E-02 0.022330 0.446E-04 1347.9201
157 -263.565267 0.256E-03 0.815384 0.177E-02 0.022329 0.444E-04 1349.3711
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.232874908168608E-002
-------
.. >>>>> [ RES MEM : 4.357548 GB ] [ VIRT MEM : 16.574078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1980.371555 s ] [ CPU TIME: 244694.045861 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.357548 GB ] [ VIRT MEM : 16.574078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1980.449271 s ] [ CPU TIME: 244703.992681 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8514712583452742
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43477032
# PT2 -0.13049665 0.00025558
# rPT2 -0.12764647 0.00025000
#
# E+PT2 -263.56526697 0.00025558
# E+rPT2 -263.56241679 0.00025000
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.885379992433454E-003
E = -263.434770318265
Variance = 0.815384029082042 +/- 1.774410757623943E-003
PT norm = 0.149428073271678 +/- 1.484353298885354E-004
PT2 = -0.130496654112925 +/- 2.555812480113467E-004
rPT2 = -0.127646468154343 +/- 2.499990812553441E-004
E+PT2 = -263.565266972378 +/- 2.555812480113467E-004
E+rPT2 = -263.562416786419 +/- 2.499990812553441E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.00126138207
Vee = 296.422372065993
Vecp = 0.000000000000000E+000
T = 263.062074827159
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1346 -263.59223383
-0.1404 -263.61854936
-0.1539 -263.61027570
-0.1878 -263.60285099
-0.2440 -263.59803177
-0.3109 -263.59571173
-0.3791 -263.59462620
=========== ===================
* Number of unique alpha determinants 213632
* Number of unique beta determinants 213801
.. >>>>> [ RES MEM : 3.971539 GB ] [ VIRT MEM : 16.607025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1990.634227 s ] [ CPU TIME: 245881.116880 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) 4.794245906174183
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4347703183 0.003885 0.181E-02
1 -263.4431117658 0.004319 0.835E-04
2 -263.4432831812 0.004434 0.894E-05
3 -263.4433148733 0.004550 0.176E-05
4 -263.4433191397 0.004587 0.198E-06
5 -263.4433196968 0.004591 0.345E-07
6 -263.4433197831 0.004594 0.512E-08
7 -263.4433197976 0.004597 0.696E-09
8 -263.4433197996 0.004598 0.111E-09
9 -263.4433197999 0.004598 0.168E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.650982 GB ] [ VIRT MEM : 20.178383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2060.780640 s ] [ CPU TIME: 253938.823919 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.033749 GB ] [ VIRT MEM : 16.654930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2061.014867 s ] [ CPU TIME: 253957.453064 s ] <<<<< ..
* Energy of state 1 -263.4433197999012
* S^2 of state 1 0.4597956290524694E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.017609 GB ] [ VIRT MEM : 16.654930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2078.469394 s ] [ CPU TIME: 254200.740377 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.035023 GB ] [ VIRT MEM : 16.654930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2079.242982 s ] [ CPU TIME: 254287.763947 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4433197999012
.. >>>>> [ RES MEM : 4.406658 GB ] [ VIRT MEM : 16.990879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2080.077233 s ] [ CPU TIME: 254393.084132 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.406761 GB ] [ VIRT MEM : 16.990879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2080.137696 s ] [ CPU TIME: 254400.825298 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* Number of tasks 3429992
* Number of fragmented tasks 31822
* Number of threads for PT2 128
* Memory (Gb) 50.31359915602953
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.564779 0.164E-02 0.767596 0.197E-01 0.020492 0.268E-03 259.1667
4 -263.567293 0.302E-02 0.782452 0.213E-01 0.020954 0.542E-03 334.7143
5 -263.567757 0.234E-02 0.790431 0.182E-01 0.020908 0.413E-03 394.0578
6 -263.568184 0.193E-02 0.792265 0.148E-01 0.021000 0.346E-03 461.5707
7 -263.567824 0.166E-02 0.790189 0.126E-01 0.020936 0.298E-03 520.4776
8 -263.567563 0.147E-02 0.789014 0.109E-01 0.020865 0.269E-03 589.2213
9 -263.567875 0.133E-02 0.791798 0.100E-01 0.020885 0.237E-03 648.1549
10 -263.567471 0.125E-02 0.789567 0.920E-02 0.020806 0.226E-03 674.9757
11 -263.567002 0.123E-02 0.787245 0.863E-02 0.020716 0.224E-03 714.4975
12 -263.567136 0.113E-02 0.788425 0.795E-02 0.020727 0.204E-03 770.8790
13 -263.567451 0.108E-02 0.789926 0.746E-02 0.020793 0.196E-03 821.4455
14 -263.567469 0.995E-03 0.789835 0.690E-02 0.020794 0.182E-03 881.0702
15 -263.567858 0.101E-02 0.793373 0.735E-02 0.020837 0.174E-03 938.3917
16 -263.567615 0.972E-03 0.792052 0.700E-02 0.020787 0.171E-03 946.6395
17 -263.567918 0.963E-03 0.793139 0.666E-02 0.020853 0.173E-03 978.7499
18 -263.567931 0.910E-03 0.794857 0.652E-02 0.020812 0.169E-03 1036.5373
19 -263.567769 0.876E-03 0.793394 0.634E-02 0.020798 0.160E-03 1098.5215
20 -263.568104 0.897E-03 0.795173 0.628E-02 0.020855 0.163E-03 1157.8384
21 -263.568134 0.853E-03 0.795707 0.599E-02 0.020847 0.155E-03 1169.9726
22 -263.568033 0.819E-03 0.795148 0.574E-02 0.020831 0.149E-03 1213.7565
23 -263.567756 0.831E-03 0.792778 0.598E-02 0.020799 0.146E-03 1249.2439
24 -263.567822 0.798E-03 0.793155 0.573E-02 0.020811 0.140E-03 1292.1355
25 -263.567822 0.776E-03 0.793185 0.562E-02 0.020808 0.134E-03 1316.6915
26 -263.567802 0.746E-03 0.792748 0.541E-02 0.020813 0.128E-03 1337.5039
27 -263.567873 0.721E-03 0.792789 0.521E-02 0.020834 0.125E-03 1385.2480
28 -263.567730 0.709E-03 0.792077 0.507E-02 0.020802 0.125E-03 1443.6205
29 -263.567662 0.688E-03 0.791469 0.493E-02 0.020799 0.121E-03 1499.3656
30 -263.567948 0.724E-03 0.793918 0.536E-02 0.020835 0.122E-03 1554.9873
31 -263.567726 0.735E-03 0.792086 0.550E-02 0.020810 0.121E-03 1583.4728
32 -263.567904 0.729E-03 0.793988 0.559E-02 0.020819 0.117E-03 1636.2324
33 -263.567918 0.706E-03 0.793995 0.542E-02 0.020818 0.113E-03 1671.0337
34 -263.567923 0.685E-03 0.794273 0.526E-02 0.020814 0.110E-03 1724.3269
35 -263.567951 0.665E-03 0.794443 0.511E-02 0.020819 0.107E-03 1749.2620
36 -263.567980 0.647E-03 0.794790 0.498E-02 0.020819 0.104E-03 1775.9406
37 -263.567959 0.630E-03 0.794467 0.485E-02 0.020821 0.101E-03 1802.7949
38 -263.567887 0.617E-03 0.793916 0.475E-02 0.020809 0.988E-04 1817.0852
39 -263.567905 0.596E-03 0.793857 0.457E-02 0.020822 0.955E-04 1843.6904
40 -263.567814 0.588E-03 0.793532 0.447E-02 0.020800 0.956E-04 1884.7101
41 -263.567625 0.604E-03 0.791757 0.471E-02 0.020784 0.947E-04 1931.2965
42 -263.567577 0.591E-03 0.791426 0.461E-02 0.020779 0.925E-04 1983.1028
43 -263.567524 0.580E-03 0.791199 0.450E-02 0.020767 0.911E-04 2040.5757
44 -263.567411 0.578E-03 0.790221 0.451E-02 0.020755 0.899E-04 2043.7884
45 -263.567523 0.576E-03 0.790776 0.444E-02 0.020779 0.912E-04 2069.1067
46 -263.567476 0.566E-03 0.790269 0.440E-02 0.020777 0.882E-04 2080.9865
47 -263.567397 0.560E-03 0.789733 0.434E-02 0.020765 0.872E-04 2135.0129
48 -263.567489 0.556E-03 0.790231 0.427E-02 0.020783 0.873E-04 2152.8887
49 -263.567414 0.545E-03 0.789667 0.422E-02 0.020773 0.851E-04 2178.1805
50 -263.567483 0.538E-03 0.790258 0.418E-02 0.020779 0.836E-04 2216.9845
51 -263.567658 0.556E-03 0.791626 0.432E-02 0.020804 0.855E-04 2241.1716
52 -263.567665 0.545E-03 0.791425 0.424E-02 0.020810 0.841E-04 2262.8203
53 -263.567757 0.543E-03 0.791736 0.417E-02 0.020832 0.853E-04 2274.9019
54 -263.567642 0.545E-03 0.790797 0.420E-02 0.020818 0.848E-04 2307.0572
55 -263.567652 0.535E-03 0.791045 0.413E-02 0.020815 0.833E-04 2336.1929
56 -263.567669 0.526E-03 0.791261 0.406E-02 0.020816 0.818E-04 2350.5088
57 -263.567773 0.527E-03 0.792079 0.407E-02 0.020830 0.815E-04 2353.2456
58 -263.567839 0.525E-03 0.792521 0.405E-02 0.020839 0.806E-04 2391.4658
59 -263.567742 0.525E-03 0.791638 0.408E-02 0.020831 0.797E-04 2396.2267
60 -263.567823 0.523E-03 0.792077 0.404E-02 0.020844 0.795E-04 2408.4440
61 -263.567729 0.522E-03 0.791653 0.399E-02 0.020825 0.806E-04 2431.7627
62 -263.567662 0.518E-03 0.791078 0.397E-02 0.020816 0.798E-04 2446.6087
63 -263.567586 0.516E-03 0.790478 0.395E-02 0.020807 0.790E-04 2491.9766
64 -263.567593 0.508E-03 0.790473 0.389E-02 0.020809 0.778E-04 2495.6812
65 -263.567648 0.503E-03 0.790788 0.384E-02 0.020820 0.773E-04 2507.0140
66 -263.567622 0.496E-03 0.790823 0.378E-02 0.020810 0.767E-04 2509.8882
67 -263.567610 0.488E-03 0.790657 0.370E-02 0.020810 0.762E-04 2537.0660
68 -263.567586 0.481E-03 0.790560 0.365E-02 0.020805 0.752E-04 2559.9142
69 -263.567618 0.475E-03 0.790729 0.360E-02 0.020810 0.743E-04 2588.2694
70 -263.567636 0.468E-03 0.790982 0.356E-02 0.020809 0.732E-04 2590.0351
71 -263.567690 0.465E-03 0.791377 0.353E-02 0.020818 0.728E-04 2633.4158
72 -263.567641 0.461E-03 0.791168 0.348E-02 0.020808 0.724E-04 2639.9153
73 -263.567640 0.455E-03 0.791328 0.344E-02 0.020806 0.715E-04 2654.1799
74 -263.567645 0.448E-03 0.791247 0.339E-02 0.020809 0.706E-04 2696.3760
75 -263.567686 0.444E-03 0.791614 0.337E-02 0.020812 0.697E-04 2709.9300
76 -263.567777 0.448E-03 0.792203 0.338E-02 0.020827 0.704E-04 2723.9159
77 -263.567809 0.443E-03 0.792471 0.334E-02 0.020830 0.696E-04 2768.4392
78 -263.567735 0.439E-03 0.791891 0.331E-02 0.020820 0.693E-04 2795.1173
79 -263.567807 0.440E-03 0.792355 0.330E-02 0.020832 0.696E-04 2801.4251
80 -263.567799 0.434E-03 0.792220 0.326E-02 0.020834 0.687E-04 2844.7257
81 -263.567864 0.434E-03 0.792647 0.325E-02 0.020844 0.686E-04 2853.0338
82 -263.567907 0.431E-03 0.792936 0.322E-02 0.020851 0.681E-04 2885.0904
83 -263.567877 0.426E-03 0.792676 0.319E-02 0.020847 0.674E-04 2886.6551
84 -263.567896 0.422E-03 0.793029 0.315E-02 0.020843 0.667E-04 2916.5822
85 -263.567923 0.418E-03 0.793180 0.311E-02 0.020847 0.660E-04 2932.3937
86 -263.567915 0.413E-03 0.793151 0.308E-02 0.020845 0.653E-04 2957.7288
87 -263.567875 0.410E-03 0.792769 0.307E-02 0.020841 0.646E-04 2989.8192
88 -263.567839 0.407E-03 0.792479 0.304E-02 0.020836 0.641E-04 2991.1350
89 -263.567895 0.406E-03 0.792861 0.303E-02 0.020844 0.638E-04 3015.3818
91 -263.567825 0.401E-03 0.792449 0.298E-02 0.020831 0.632E-04 3052.0478
92 -263.567868 0.399E-03 0.792798 0.297E-02 0.020836 0.627E-04 3066.3382
93 -263.567872 0.394E-03 0.792807 0.294E-02 0.020837 0.620E-04 3079.8605
94 -263.567845 0.391E-03 0.792639 0.291E-02 0.020832 0.615E-04 3089.1133
95 -263.567882 0.389E-03 0.793002 0.290E-02 0.020836 0.610E-04 3099.5604
96 -263.567945 0.390E-03 0.793268 0.288E-02 0.020850 0.620E-04 3125.0646
97 -263.567930 0.386E-03 0.793238 0.285E-02 0.020846 0.615E-04 3159.2815
98 -263.567951 0.380E-03 0.793314 0.281E-02 0.020851 0.607E-04 3168.3524
100 -263.567881 0.376E-03 0.792968 0.277E-02 0.020837 0.603E-04 3183.2097
101 -263.567835 0.375E-03 0.792598 0.276E-02 0.020831 0.601E-04 3192.8124
102 -263.567801 0.373E-03 0.792227 0.276E-02 0.020828 0.595E-04 3197.5995
103 -263.567816 0.369E-03 0.792291 0.274E-02 0.020832 0.590E-04 3230.9768
104 -263.567816 0.366E-03 0.792316 0.271E-02 0.020831 0.585E-04 3274.7370
105 -263.567823 0.362E-03 0.792361 0.268E-02 0.020833 0.579E-04 3303.4921
106 -263.567782 0.361E-03 0.792119 0.267E-02 0.020825 0.579E-04 3306.9562
107 -263.567779 0.358E-03 0.792138 0.264E-02 0.020824 0.573E-04 3313.6032
108 -263.567793 0.355E-03 0.792234 0.262E-02 0.020826 0.568E-04 3319.5514
109 -263.567822 0.353E-03 0.792324 0.260E-02 0.020833 0.567E-04 3327.2605
110 -263.567860 0.351E-03 0.792741 0.261E-02 0.020835 0.562E-04 3338.8458
111 -263.567852 0.348E-03 0.792859 0.259E-02 0.020831 0.558E-04 3360.0463
112 -263.567839 0.345E-03 0.792814 0.256E-02 0.020828 0.554E-04 3364.9360
113 -263.567862 0.345E-03 0.792895 0.255E-02 0.020833 0.550E-04 3392.1385
114 -263.567857 0.342E-03 0.792780 0.253E-02 0.020834 0.546E-04 3424.0821
115 -263.567850 0.339E-03 0.792768 0.251E-02 0.020832 0.541E-04 3442.1091
117 -263.567844 0.343E-03 0.792913 0.251E-02 0.020827 0.552E-04 3454.3074
118 -263.567844 0.340E-03 0.792854 0.249E-02 0.020829 0.548E-04 3461.6192
119 -263.567835 0.337E-03 0.792876 0.246E-02 0.020825 0.544E-04 3468.1599
120 -263.567895 0.340E-03 0.793370 0.249E-02 0.020833 0.546E-04 3506.3222
121 -263.567923 0.338E-03 0.793451 0.247E-02 0.020840 0.545E-04 3509.3830
122 -263.567977 0.339E-03 0.793920 0.250E-02 0.020846 0.544E-04 3525.3098
123 -263.567960 0.337E-03 0.793765 0.248E-02 0.020845 0.540E-04 3561.1308
124 -263.567992 0.336E-03 0.793944 0.247E-02 0.020850 0.539E-04 3597.2680
125 -263.568001 0.333E-03 0.793850 0.245E-02 0.020856 0.537E-04 3623.2796
126 -263.568024 0.329E-03 0.793892 0.241E-02 0.020864 0.531E-04 3656.2386
127 -263.568033 0.326E-03 0.793909 0.240E-02 0.020866 0.527E-04 3660.1333
128 -263.568004 0.325E-03 0.793616 0.239E-02 0.020865 0.524E-04 3694.4800
129 -263.567975 0.324E-03 0.793487 0.238E-02 0.020858 0.524E-04 3700.2635
131 -263.567947 0.319E-03 0.793354 0.235E-02 0.020853 0.517E-04 3724.4322
132 -263.567975 0.318E-03 0.793530 0.233E-02 0.020857 0.515E-04 3730.0136
133 -263.567957 0.316E-03 0.793428 0.232E-02 0.020854 0.512E-04 3739.5032
134 -263.567927 0.315E-03 0.793204 0.231E-02 0.020850 0.509E-04 3752.9808
135 -263.567925 0.313E-03 0.793249 0.230E-02 0.020849 0.506E-04 3765.8196
136 -263.567949 0.312E-03 0.793463 0.229E-02 0.020853 0.503E-04 3781.3063
137 -263.567966 0.310E-03 0.793615 0.228E-02 0.020855 0.500E-04 3807.6927
138 -263.567988 0.308E-03 0.793712 0.227E-02 0.020859 0.495E-04 3828.5439
139 -263.567994 0.306E-03 0.793808 0.226E-02 0.020860 0.491E-04 3840.1544
141 -263.567980 0.302E-03 0.793810 0.223E-02 0.020855 0.486E-04 3849.3155
142 -263.567951 0.301E-03 0.793670 0.222E-02 0.020850 0.485E-04 3864.9396
143 -263.567950 0.299E-03 0.793629 0.220E-02 0.020851 0.482E-04 3892.8103
144 -263.567965 0.297E-03 0.793783 0.219E-02 0.020852 0.478E-04 3909.7974
145 -263.567922 0.298E-03 0.793480 0.220E-02 0.020846 0.479E-04 3917.3293
146 -263.567930 0.296E-03 0.793502 0.218E-02 0.020849 0.477E-04 3929.6005
147 -263.567888 0.297E-03 0.793236 0.218E-02 0.020842 0.478E-04 3957.3473
148 -263.567961 0.296E-03 0.793564 0.214E-02 0.020858 0.484E-04 3964.4553
149 -263.567976 0.294E-03 0.793804 0.214E-02 0.020857 0.481E-04 3989.4810
150 -263.567939 0.294E-03 0.793537 0.214E-02 0.020851 0.481E-04 3993.0227
151 -263.567921 0.293E-03 0.793399 0.213E-02 0.020849 0.478E-04 4007.5472
152 -263.567896 0.292E-03 0.793288 0.212E-02 0.020844 0.478E-04 4037.2235
153 -263.567928 0.292E-03 0.793570 0.212E-02 0.020847 0.476E-04 4054.9540
154 -263.567897 0.292E-03 0.793251 0.213E-02 0.020845 0.473E-04 4076.2344
155 -263.567906 0.290E-03 0.793303 0.212E-02 0.020847 0.471E-04 4101.4036
156 -263.567915 0.288E-03 0.793404 0.211E-02 0.020848 0.468E-04 4112.1089
157 -263.567889 0.288E-03 0.793271 0.210E-02 0.020843 0.467E-04 4129.1932
158 -263.567875 0.286E-03 0.793184 0.209E-02 0.020842 0.464E-04 4139.8636
159 -263.567909 0.284E-03 0.793428 0.207E-02 0.020847 0.459E-04 4154.5241
160 -263.567920 0.282E-03 0.793459 0.206E-02 0.020850 0.457E-04 4167.8938
161 -263.567923 0.280E-03 0.793386 0.205E-02 0.020852 0.454E-04 4177.2311
162 -263.567928 0.279E-03 0.793480 0.204E-02 0.020851 0.452E-04 4186.3521
163 -263.567925 0.277E-03 0.793445 0.203E-02 0.020851 0.449E-04 4211.6924
165 -263.567931 0.274E-03 0.793505 0.200E-02 0.020850 0.444E-04 4237.6061
167 -263.567912 0.272E-03 0.793389 0.199E-02 0.020848 0.441E-04 4252.7214
168 -263.567880 0.272E-03 0.793121 0.199E-02 0.020845 0.440E-04 4260.2732
169 -263.567878 0.271E-03 0.793152 0.198E-02 0.020843 0.438E-04 4285.2179
170 -263.567912 0.270E-03 0.793399 0.197E-02 0.020848 0.437E-04 4310.0937
171 -263.567900 0.269E-03 0.793308 0.196E-02 0.020846 0.435E-04 4324.7533
172 -263.567960 0.274E-03 0.793643 0.198E-02 0.020857 0.445E-04 4347.1354
173 -263.567963 0.272E-03 0.793612 0.197E-02 0.020859 0.443E-04 4351.2363
174 -263.567953 0.271E-03 0.793505 0.196E-02 0.020859 0.441E-04 4371.9085
175 -263.567937 0.270E-03 0.793365 0.196E-02 0.020857 0.439E-04 4388.6667
176 -263.567921 0.269E-03 0.793324 0.195E-02 0.020853 0.438E-04 4401.2167
177 -263.567917 0.267E-03 0.793345 0.193E-02 0.020852 0.436E-04 4420.3781
179 -263.567943 0.262E-03 0.793734 0.192E-02 0.020851 0.427E-04 4431.2173
180 -263.567939 0.261E-03 0.793750 0.191E-02 0.020849 0.425E-04 4435.0357
181 -263.567923 0.260E-03 0.793529 0.191E-02 0.020850 0.423E-04 4458.5432
182 -263.567924 0.258E-03 0.793556 0.190E-02 0.020850 0.420E-04 4480.0136
183 -263.567897 0.258E-03 0.793455 0.189E-02 0.020844 0.422E-04 4484.7043
184 -263.567907 0.257E-03 0.793500 0.188E-02 0.020846 0.420E-04 4487.0430
185 -263.567906 0.256E-03 0.793378 0.187E-02 0.020849 0.419E-04 4494.3134
186 -263.567900 0.254E-03 0.793340 0.186E-02 0.020848 0.417E-04 4507.8815
187 -263.567923 0.254E-03 0.793451 0.186E-02 0.020852 0.417E-04 4517.3169
188 -263.567910 0.253E-03 0.793308 0.185E-02 0.020852 0.416E-04 4527.8473
189 -263.567903 0.252E-03 0.793314 0.184E-02 0.020849 0.414E-04 4540.6559
190 -263.567907 0.251E-03 0.793327 0.183E-02 0.020849 0.412E-04 4555.0637
191 -263.567915 0.250E-03 0.793395 0.182E-02 0.020851 0.410E-04 4563.2060
192 -263.567926 0.249E-03 0.793499 0.182E-02 0.020851 0.408E-04 4573.4008
193 -263.567918 0.247E-03 0.793445 0.181E-02 0.020850 0.406E-04 4582.0869
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.084988010792082E-002
-------
.. >>>>> [ RES MEM : 4.999596 GB ] [ VIRT MEM : 16.964386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6674.142595 s ] [ CPU TIME: 840090.772773 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.999542 GB ] [ VIRT MEM : 16.964390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6674.241143 s ] [ CPU TIME: 840096.494493 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8584658727916807
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44331980
# PT2 -0.12459854 0.00024746
# rPT2 -0.12205374 0.00024241
#
# E+PT2 -263.56791834 0.00024746
# E+rPT2 -263.56537354 0.00024241
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.597956290524694E-003
E = -263.443319799901
Variance = 0.793445435198714 +/- 1.808505590122560E-003
PT norm = 0.144394875629022 +/- 1.406394242461677E-004
PT2 = -0.124598542475795 +/- 2.474603695341603E-004
rPT2 = -0.122053736698899 +/- 2.424062287277730E-004
E+PT2 = -263.567918342377 +/- 2.474603695341603E-004
E+rPT2 = -263.565373536600 +/- 2.424062287277730E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.03300226152
Vee = 296.418724799757
Vecp = 0.000000000000000E+000
T = 263.088913491207
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1276 -263.62990058
-0.1346 -263.60893684
-0.1404 -263.61903668
-0.1539 -263.61271752
-0.1878 -263.60487816
-0.2440 -263.59953768
-0.3109 -263.59692766
=========== ===================
* Number of unique alpha determinants 350514
* Number of unique beta determinants 350372
.. >>>>> [ RES MEM : 4.976746 GB ] [ VIRT MEM : 17.450958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6697.584680 s ] [ CPU TIME: 842800.992391 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) 9.183718424290419
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4433197999 0.004598 0.186E-02
1 -263.4522456599 0.005202 0.982E-04
2 -263.4524035308 0.005277 0.894E-05
3 -263.4524307574 0.005406 0.124E-05
4 -263.4524340103 0.005436 0.143E-06
5 -263.4524343831 0.005435 0.180E-07
6 -263.4524344307 0.005433 0.252E-08
7 -263.4524344375 0.005433 0.392E-09
8 -263.4524344386 0.005433 0.738E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.369282 GB ] [ VIRT MEM : 24.885990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6859.882549 s ] [ CPU TIME: 861260.301413 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.369236 GB ] [ VIRT MEM : 17.839100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6860.320541 s ] [ CPU TIME: 861273.754544 s ] <<<<< ..
* Energy of state 1 -263.4524344386001
* S^2 of state 1 0.5432915262761327E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.352383 GB ] [ VIRT MEM : 17.839100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6895.668125 s ] [ CPU TIME: 861615.955772 s ] <<<<< ..
* Number of generators 5242868
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.178780 GB ] [ VIRT MEM : 17.204540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6897.488540 s ] [ CPU TIME: 861772.114800 s ] <<<<< ..
* Number of selectors 5242868
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4524344386001
.. >>>>> [ RES MEM : 5.891521 GB ] [ VIRT MEM : 17.836376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6899.644806 s ] [ CPU TIME: 862033.659669 s ] <<<<< ..
* Number of generators 5242868
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.891521 GB ] [ VIRT MEM : 17.836376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6899.741964 s ] [ CPU TIME: 862037.347587 s ] <<<<< ..
* Number of selectors 5242868
* pt2_n_tasks_max 525
* Number of tasks 6562900
* Number of fragmented tasks 32511
* Number of threads for PT2 128
* Memory (Gb) 58.56300003960729
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.568012 0.341E-02 0.746289 0.247E-01 0.019055 0.554E-03 769.1609
4 -263.568282 0.231E-02 0.751285 0.174E-01 0.019020 0.374E-03 974.0592
5 -263.568588 0.183E-02 0.753827 0.137E-01 0.019067 0.300E-03 1177.9939
6 -263.567925 0.163E-02 0.748626 0.123E-01 0.018971 0.262E-03 1371.8696
7 -263.567118 0.161E-02 0.743148 0.118E-01 0.018853 0.252E-03 1573.0542
8 -263.566292 0.163E-02 0.737597 0.117E-01 0.018726 0.253E-03 1780.2117
9 -263.567733 0.206E-02 0.747428 0.145E-01 0.018940 0.311E-03 1982.8617
10 -263.568616 0.205E-02 0.752589 0.140E-01 0.019086 0.316E-03 2056.0808
11 -263.568321 0.188E-02 0.749781 0.129E-01 0.019058 0.286E-03 2146.2226
12 -263.568507 0.172E-02 0.750784 0.118E-01 0.019089 0.265E-03 2323.3851
13 -263.568439 0.158E-02 0.750626 0.108E-01 0.019064 0.244E-03 2454.4077
14 -263.568564 0.147E-02 0.751548 0.101E-01 0.019083 0.227E-03 2633.4165
15 -263.568451 0.137E-02 0.750549 0.942E-02 0.019069 0.211E-03 2778.1061
16 -263.568717 0.131E-02 0.752637 0.909E-02 0.019096 0.200E-03 2794.2588
17 -263.568540 0.125E-02 0.752337 0.854E-02 0.019047 0.194E-03 2857.7626
18 -263.568978 0.126E-02 0.755245 0.857E-02 0.019117 0.196E-03 3023.5621
19 -263.568971 0.119E-02 0.754911 0.810E-02 0.019120 0.185E-03 3210.5029
20 -263.569045 0.113E-02 0.755383 0.770E-02 0.019130 0.176E-03 3383.6622
21 -263.569001 0.108E-02 0.754752 0.738E-02 0.019131 0.168E-03 3426.8686
22 -263.569174 0.104E-02 0.755366 0.706E-02 0.019172 0.166E-03 3550.5959
23 -263.569109 0.998E-03 0.755970 0.677E-02 0.019137 0.162E-03 3640.2783
24 -263.569119 0.955E-03 0.756042 0.648E-02 0.019137 0.155E-03 3777.3508
25 -263.568945 0.932E-03 0.754700 0.636E-02 0.019115 0.150E-03 3861.8874
26 -263.569116 0.912E-03 0.755795 0.620E-02 0.019141 0.147E-03 3898.6519
27 -263.568912 0.901E-03 0.754041 0.622E-02 0.019119 0.143E-03 4064.3926
28 -263.568908 0.868E-03 0.754257 0.600E-02 0.019113 0.138E-03 4250.7289
29 -263.568933 0.837E-03 0.755049 0.584E-02 0.019102 0.133E-03 4422.8919
30 -263.569008 0.812E-03 0.754956 0.564E-02 0.019126 0.131E-03 4598.5785
31 -263.569229 0.813E-03 0.756652 0.564E-02 0.019155 0.130E-03 4665.1939
32 -263.569575 0.861E-03 0.758988 0.595E-02 0.019207 0.137E-03 4838.3643
33 -263.569620 0.836E-03 0.759556 0.579E-02 0.019206 0.132E-03 4935.0513
34 -263.569429 0.833E-03 0.758744 0.568E-02 0.019166 0.135E-03 5110.7060
35 -263.569489 0.811E-03 0.759241 0.553E-02 0.019173 0.131E-03 5201.2451
36 -263.569589 0.794E-03 0.759915 0.541E-02 0.019188 0.128E-03 5306.2239
37 -263.569714 0.782E-03 0.760725 0.533E-02 0.019212 0.127E-03 5396.1146
38 -263.569756 0.762E-03 0.760846 0.519E-02 0.019223 0.124E-03 5438.1774
39 -263.569650 0.750E-03 0.759895 0.514E-02 0.019210 0.121E-03 5520.3184
40 -263.569660 0.731E-03 0.760038 0.501E-02 0.019211 0.118E-03 5577.5267
41 -263.569529 0.725E-03 0.758595 0.510E-02 0.019204 0.115E-03 5731.2048
42 -263.569502 0.708E-03 0.758581 0.497E-02 0.019195 0.113E-03 5887.6364
43 -263.569479 0.688E-03 0.758595 0.485E-02 0.019185 0.110E-03 6046.8518
44 -263.569346 0.685E-03 0.757666 0.483E-02 0.019166 0.109E-03 6074.7696
45 -263.569184 0.689E-03 0.756286 0.492E-02 0.019148 0.108E-03 6150.6442
46 -263.569295 0.683E-03 0.756794 0.484E-02 0.019173 0.108E-03 6167.1047
47 -263.569358 0.671E-03 0.756800 0.473E-02 0.019191 0.107E-03 6334.8068
48 -263.569387 0.656E-03 0.756984 0.463E-02 0.019194 0.105E-03 6385.1756
49 -263.569327 0.645E-03 0.756336 0.458E-02 0.019189 0.103E-03 6443.5240
50 -263.569416 0.638E-03 0.757017 0.454E-02 0.019200 0.101E-03 6558.4855
51 -263.569288 0.639E-03 0.756020 0.456E-02 0.019181 0.101E-03 6662.7230
52 -263.569211 0.631E-03 0.755432 0.451E-02 0.019169 0.998E-04 6722.1012
53 -263.569278 0.623E-03 0.755816 0.444E-02 0.019182 0.987E-04 6746.1482
54 -263.569292 0.611E-03 0.755932 0.436E-02 0.019184 0.969E-04 6842.9011
55 -263.569362 0.604E-03 0.756217 0.429E-02 0.019200 0.963E-04 6887.6739
56 -263.569373 0.596E-03 0.756524 0.421E-02 0.019195 0.954E-04 6932.3335
57 -263.569317 0.588E-03 0.756098 0.416E-02 0.019187 0.941E-04 6943.9029
58 -263.569387 0.582E-03 0.756407 0.410E-02 0.019201 0.934E-04 7065.7449
59 -263.569278 0.582E-03 0.755374 0.416E-02 0.019192 0.923E-04 7074.3500
60 -263.569278 0.573E-03 0.755638 0.410E-02 0.019185 0.910E-04 7120.8208
61 -263.569223 0.566E-03 0.755200 0.405E-02 0.019178 0.898E-04 7167.6896
62 -263.569207 0.557E-03 0.755044 0.399E-02 0.019176 0.883E-04 7214.2552
63 -263.569191 0.548E-03 0.754834 0.393E-02 0.019176 0.869E-04 7341.5468
64 -263.569205 0.540E-03 0.755006 0.387E-02 0.019176 0.855E-04 7359.1920
65 -263.569107 0.540E-03 0.754349 0.387E-02 0.019160 0.858E-04 7385.8368
66 -263.569194 0.539E-03 0.754966 0.386E-02 0.019173 0.856E-04 7391.3797
67 -263.569212 0.530E-03 0.754844 0.377E-02 0.019181 0.846E-04 7436.7814
68 -263.569204 0.522E-03 0.754810 0.372E-02 0.019181 0.834E-04 7487.0552
69 -263.569191 0.514E-03 0.754772 0.366E-02 0.019178 0.822E-04 7591.7216
70 -263.569195 0.507E-03 0.754918 0.361E-02 0.019176 0.810E-04 7612.4183
71 -263.569180 0.500E-03 0.754761 0.357E-02 0.019175 0.799E-04 7729.6039
72 -263.569101 0.499E-03 0.754108 0.358E-02 0.019165 0.794E-04 7745.9430
73 -263.569061 0.494E-03 0.753902 0.353E-02 0.019157 0.787E-04 7779.3727
74 -263.569125 0.491E-03 0.754157 0.350E-02 0.019171 0.784E-04 7908.8837
75 -263.569166 0.486E-03 0.754542 0.348E-02 0.019173 0.774E-04 7934.1817
76 -263.569181 0.480E-03 0.754783 0.344E-02 0.019174 0.764E-04 7983.0898
77 -263.569183 0.474E-03 0.754690 0.339E-02 0.019176 0.754E-04 8089.3171
78 -263.569138 0.470E-03 0.754359 0.337E-02 0.019170 0.746E-04 8161.5760
79 -263.569152 0.464E-03 0.754452 0.333E-02 0.019172 0.737E-04 8186.9634
80 -263.569244 0.467E-03 0.754886 0.331E-02 0.019191 0.753E-04 8306.2433
81 -263.569176 0.466E-03 0.754456 0.330E-02 0.019180 0.752E-04 8350.0045
82 -263.569274 0.471E-03 0.755123 0.333E-02 0.019195 0.759E-04 8403.7404
83 -263.569193 0.472E-03 0.754709 0.331E-02 0.019180 0.765E-04 8419.7260
84 -263.569244 0.466E-03 0.755038 0.326E-02 0.019189 0.755E-04 8495.6139
85 -263.569331 0.469E-03 0.755563 0.327E-02 0.019204 0.761E-04 8545.0318
86 -263.569371 0.465E-03 0.755901 0.325E-02 0.019208 0.754E-04 8637.3521
87 -263.569393 0.460E-03 0.755931 0.321E-02 0.019215 0.748E-04 8721.4597
88 -263.569331 0.459E-03 0.755436 0.321E-02 0.019206 0.745E-04 8742.6515
89 -263.569341 0.454E-03 0.755588 0.318E-02 0.019205 0.736E-04 8775.7238
90 -263.569291 0.451E-03 0.755108 0.318E-02 0.019201 0.729E-04 8798.6609
91 -263.569242 0.449E-03 0.754742 0.317E-02 0.019194 0.725E-04 8924.1904
92 -263.569278 0.446E-03 0.754823 0.313E-02 0.019204 0.723E-04 8976.6005
93 -263.569359 0.448E-03 0.755574 0.319E-02 0.019212 0.721E-04 9008.4309
94 -263.569327 0.442E-03 0.755526 0.315E-02 0.019204 0.709E-04 9027.0799
95 -263.569305 0.438E-03 0.755424 0.312E-02 0.019199 0.703E-04 9050.3134
96 -263.569311 0.433E-03 0.755471 0.309E-02 0.019199 0.696E-04 9117.1895
97 -263.569281 0.430E-03 0.755208 0.307E-02 0.019197 0.689E-04 9208.4135
98 -263.569264 0.426E-03 0.755263 0.304E-02 0.019190 0.686E-04 9236.6888
99 -263.569284 0.422E-03 0.755510 0.302E-02 0.019189 0.679E-04 9237.9030
100 -263.569335 0.421E-03 0.755900 0.301E-02 0.019197 0.676E-04 9280.1901
101 -263.569324 0.417E-03 0.755903 0.298E-02 0.019193 0.670E-04 9309.1667
102 -263.569297 0.414E-03 0.755497 0.298E-02 0.019194 0.664E-04 9316.4227
103 -263.569244 0.413E-03 0.755052 0.298E-02 0.019188 0.661E-04 9415.3971
104 -263.569223 0.410E-03 0.754775 0.297E-02 0.019188 0.654E-04 9520.1482
105 -263.569253 0.407E-03 0.754946 0.295E-02 0.019196 0.652E-04 9619.6600
106 -263.569188 0.403E-03 0.754446 0.292E-02 0.019187 0.649E-04 9625.8952
107 -263.569182 0.400E-03 0.754439 0.290E-02 0.019185 0.644E-04 9652.6067
108 -263.569141 0.398E-03 0.754214 0.288E-02 0.019178 0.642E-04 9665.1495
109 -263.569146 0.394E-03 0.754352 0.285E-02 0.019177 0.636E-04 9693.6098
110 -263.569125 0.391E-03 0.754295 0.283E-02 0.019171 0.633E-04 9720.4192
111 -263.569135 0.388E-03 0.754253 0.280E-02 0.019176 0.629E-04 9800.2072
112 -263.569147 0.385E-03 0.754379 0.278E-02 0.019177 0.624E-04 9821.9234
113 -263.569118 0.382E-03 0.754227 0.276E-02 0.019171 0.621E-04 9876.1391
114 -263.569163 0.382E-03 0.754593 0.276E-02 0.019177 0.618E-04 9957.7138
115 -263.569153 0.378E-03 0.754567 0.274E-02 0.019175 0.613E-04 9985.9651
116 -263.569178 0.376E-03 0.754682 0.272E-02 0.019181 0.610E-04 9999.9613
117 -263.569162 0.373E-03 0.754629 0.269E-02 0.019176 0.606E-04 10020.5188
118 -263.569155 0.366E-03 0.754750 0.264E-02 0.019171 0.596E-04 10049.4891
119 -263.569241 0.373E-03 0.755316 0.268E-02 0.019184 0.605E-04 10066.6957
120 -263.569317 0.378E-03 0.755686 0.268E-02 0.019199 0.619E-04 10176.0850
121 -263.569298 0.375E-03 0.755668 0.266E-02 0.019195 0.616E-04 10183.1642
122 -263.569304 0.372E-03 0.755715 0.264E-02 0.019195 0.611E-04 10231.9924
123 -263.569311 0.369E-03 0.755895 0.262E-02 0.019193 0.606E-04 10326.9361
124 -263.569283 0.367E-03 0.755696 0.261E-02 0.019189 0.603E-04 10424.8856
125 -263.569272 0.364E-03 0.755666 0.259E-02 0.019186 0.599E-04 10487.7804
126 -263.569243 0.362E-03 0.755530 0.257E-02 0.019180 0.597E-04 10568.9255
127 -263.569212 0.361E-03 0.755211 0.257E-02 0.019178 0.593E-04 10588.5656
128 -263.569184 0.359E-03 0.754982 0.256E-02 0.019174 0.590E-04 10642.4997
129 -263.569255 0.357E-03 0.755546 0.255E-02 0.019184 0.586E-04 10667.3399
130 -263.569214 0.357E-03 0.755272 0.255E-02 0.019177 0.585E-04 10670.0586
131 -263.569227 0.355E-03 0.755351 0.253E-02 0.019179 0.581E-04 10732.1091
132 -263.569246 0.352E-03 0.755430 0.251E-02 0.019183 0.578E-04 10762.6356
134 -263.569230 0.347E-03 0.755482 0.248E-02 0.019177 0.572E-04 10806.4378
135 -263.569231 0.345E-03 0.755584 0.246E-02 0.019175 0.568E-04 10832.7067
136 -263.569266 0.344E-03 0.755871 0.246E-02 0.019179 0.565E-04 10875.4095
137 -263.569287 0.342E-03 0.756164 0.246E-02 0.019179 0.561E-04 10959.4726
138 -263.569237 0.344E-03 0.755725 0.248E-02 0.019173 0.560E-04 11013.7519
139 -263.569271 0.343E-03 0.755997 0.248E-02 0.019178 0.558E-04 11039.5869
140 -263.569247 0.341E-03 0.755968 0.246E-02 0.019171 0.558E-04 11050.0728
141 -263.569251 0.340E-03 0.755918 0.246E-02 0.019173 0.554E-04 11081.1905
142 -263.569224 0.339E-03 0.755801 0.245E-02 0.019167 0.554E-04 11128.7530
143 -263.569254 0.338E-03 0.755999 0.244E-02 0.019172 0.552E-04 11199.0513
144 -263.569242 0.336E-03 0.755972 0.242E-02 0.019169 0.549E-04 11242.3012
145 -263.569247 0.334E-03 0.756080 0.241E-02 0.019169 0.545E-04 11257.8006
146 -263.569209 0.333E-03 0.755899 0.240E-02 0.019161 0.547E-04 11291.6587
147 -263.569206 0.331E-03 0.755892 0.238E-02 0.019161 0.543E-04 11366.7221
148 -263.569197 0.329E-03 0.755877 0.237E-02 0.019159 0.540E-04 11395.4741
149 -263.569203 0.327E-03 0.755939 0.235E-02 0.019159 0.536E-04 11449.5827
150 -263.569177 0.326E-03 0.755735 0.235E-02 0.019155 0.534E-04 11464.0798
151 -263.569184 0.324E-03 0.755789 0.233E-02 0.019155 0.531E-04 11497.7421
152 -263.569190 0.322E-03 0.755925 0.232E-02 0.019154 0.527E-04 11579.1233
153 -263.569227 0.322E-03 0.756202 0.232E-02 0.019160 0.526E-04 11608.7191
154 -263.569232 0.319E-03 0.756264 0.230E-02 0.019158 0.524E-04 11666.5825
155 -263.569245 0.317E-03 0.756401 0.228E-02 0.019160 0.521E-04 11725.9487
156 -263.569255 0.316E-03 0.756487 0.227E-02 0.019161 0.517E-04 11754.0913
157 -263.569237 0.314E-03 0.756322 0.226E-02 0.019159 0.514E-04 11782.7707
158 -263.569238 0.312E-03 0.756336 0.225E-02 0.019159 0.511E-04 11809.6790
159 -263.569247 0.310E-03 0.756356 0.223E-02 0.019161 0.508E-04 11845.8542
160 -263.569261 0.309E-03 0.756438 0.222E-02 0.019163 0.506E-04 11887.8687
161 -263.569265 0.307E-03 0.756499 0.221E-02 0.019164 0.502E-04 11906.8277
162 -263.569270 0.305E-03 0.756619 0.220E-02 0.019162 0.499E-04 11934.5520
163 -263.569261 0.303E-03 0.756638 0.218E-02 0.019159 0.497E-04 12008.0194
165 -263.569222 0.299E-03 0.756386 0.216E-02 0.019153 0.490E-04 12060.8224
166 -263.569257 0.299E-03 0.756649 0.216E-02 0.019158 0.490E-04 12070.6382
167 -263.569247 0.298E-03 0.756533 0.215E-02 0.019157 0.487E-04 12098.1259
168 -263.569290 0.299E-03 0.756817 0.216E-02 0.019164 0.489E-04 12128.0282
169 -263.569302 0.298E-03 0.756887 0.215E-02 0.019166 0.486E-04 12179.6213
170 -263.569302 0.296E-03 0.756819 0.214E-02 0.019167 0.484E-04 12241.8182
171 -263.569338 0.296E-03 0.757072 0.214E-02 0.019173 0.484E-04 12291.9399
172 -263.569331 0.295E-03 0.757048 0.213E-02 0.019171 0.481E-04 12361.7666
173 -263.569301 0.294E-03 0.756834 0.213E-02 0.019167 0.481E-04 12376.0476
174 -263.569297 0.293E-03 0.756834 0.211E-02 0.019166 0.478E-04 12422.2844
175 -263.569315 0.292E-03 0.757030 0.211E-02 0.019167 0.476E-04 12477.2887
176 -263.569322 0.289E-03 0.756881 0.210E-02 0.019173 0.472E-04 12501.7698
177 -263.569343 0.288E-03 0.757023 0.209E-02 0.019176 0.470E-04 12543.2328
178 -263.569342 0.286E-03 0.757006 0.208E-02 0.019177 0.467E-04 12546.6850
179 -263.569334 0.285E-03 0.757007 0.207E-02 0.019175 0.465E-04 12569.3407
180 -263.569307 0.285E-03 0.756781 0.207E-02 0.019172 0.464E-04 12583.8058
181 -263.569313 0.283E-03 0.756730 0.206E-02 0.019175 0.462E-04 12639.9098
182 -263.569338 0.283E-03 0.756887 0.205E-02 0.019180 0.462E-04 12698.3122
183 -263.569330 0.281E-03 0.756918 0.204E-02 0.019177 0.460E-04 12707.0124
184 -263.569324 0.280E-03 0.756889 0.203E-02 0.019176 0.458E-04 12724.5407
185 -263.569298 0.279E-03 0.756724 0.202E-02 0.019172 0.457E-04 12740.3974
186 -263.569366 0.286E-03 0.757057 0.204E-02 0.019185 0.474E-04 12789.3961
187 -263.569390 0.286E-03 0.757329 0.205E-02 0.019187 0.472E-04 12805.0490
188 -263.569377 0.284E-03 0.757288 0.204E-02 0.019184 0.470E-04 12841.8170
189 -263.569408 0.284E-03 0.757449 0.202E-02 0.019191 0.469E-04 12876.7249
190 -263.569420 0.283E-03 0.757466 0.201E-02 0.019193 0.468E-04 12908.4543
191 -263.569415 0.281E-03 0.757403 0.200E-02 0.019193 0.465E-04 12937.1433
192 -263.569424 0.280E-03 0.757534 0.200E-02 0.019194 0.463E-04 12973.3246
193 -263.569421 0.279E-03 0.757582 0.199E-02 0.019191 0.461E-04 13002.6868
194 -263.569432 0.277E-03 0.757712 0.198E-02 0.019192 0.459E-04 13058.6225
195 -263.569451 0.277E-03 0.757867 0.198E-02 0.019195 0.458E-04 13082.9156
196 -263.569460 0.275E-03 0.757927 0.197E-02 0.019197 0.455E-04 13100.0041
197 -263.569456 0.274E-03 0.757948 0.196E-02 0.019194 0.454E-04 13133.0860
198 -263.569447 0.273E-03 0.757896 0.195E-02 0.019193 0.452E-04 13157.5381
199 -263.569447 0.271E-03 0.757929 0.194E-02 0.019192 0.449E-04 13167.0067
200 -263.569443 0.270E-03 0.758026 0.193E-02 0.019189 0.448E-04 13177.0228
201 -263.569456 0.269E-03 0.758166 0.193E-02 0.019190 0.446E-04 13201.3447
202 -263.569446 0.268E-03 0.758137 0.192E-02 0.019187 0.445E-04 13221.5201
203 -263.569442 0.268E-03 0.758029 0.193E-02 0.019188 0.444E-04 13254.0079
204 -263.569419 0.268E-03 0.757840 0.193E-02 0.019185 0.443E-04 13266.6016
205 -263.569401 0.267E-03 0.757736 0.193E-02 0.019182 0.442E-04 13285.0986
206 -263.569384 0.267E-03 0.757650 0.192E-02 0.019179 0.441E-04 13293.6230
207 -263.569379 0.266E-03 0.757592 0.191E-02 0.019178 0.439E-04 13357.8190
208 -263.569373 0.264E-03 0.757596 0.190E-02 0.019176 0.437E-04 13367.3988
209 -263.569363 0.263E-03 0.757482 0.190E-02 0.019176 0.435E-04 13382.6837
210 -263.569393 0.264E-03 0.757617 0.189E-02 0.019183 0.438E-04 13401.5159
211 -263.569377 0.263E-03 0.757499 0.189E-02 0.019180 0.437E-04 13410.4046
212 -263.569367 0.262E-03 0.757408 0.188E-02 0.019179 0.435E-04 13426.7456
213 -263.569355 0.261E-03 0.757323 0.187E-02 0.019178 0.433E-04 13451.7193
214 -263.569375 0.261E-03 0.757433 0.187E-02 0.019181 0.433E-04 13478.6065
215 -263.569374 0.259E-03 0.757395 0.186E-02 0.019182 0.431E-04 13518.9216
216 -263.569388 0.258E-03 0.757440 0.185E-02 0.019185 0.430E-04 13551.2062
217 -263.569376 0.257E-03 0.757468 0.185E-02 0.019181 0.428E-04 13577.9285
218 -263.569378 0.256E-03 0.757448 0.184E-02 0.019182 0.426E-04 13617.7600
219 -263.569386 0.255E-03 0.757514 0.183E-02 0.019183 0.424E-04 13631.0809
220 -263.569403 0.254E-03 0.757600 0.182E-02 0.019187 0.424E-04 13648.3519
221 -263.569408 0.253E-03 0.757641 0.182E-02 0.019188 0.422E-04 13674.6118
222 -263.569418 0.252E-03 0.757727 0.181E-02 0.019189 0.420E-04 13697.3787
223 -263.569413 0.251E-03 0.757727 0.180E-02 0.019188 0.418E-04 13711.0572
224 -263.569418 0.250E-03 0.757801 0.180E-02 0.019188 0.416E-04 13740.6674
225 -263.569402 0.249E-03 0.757668 0.179E-02 0.019186 0.415E-04 13753.9126
226 -263.569408 0.248E-03 0.757698 0.178E-02 0.019187 0.413E-04 13782.0658
227 -263.569388 0.248E-03 0.757603 0.178E-02 0.019183 0.413E-04 13814.0890
228 -263.569383 0.247E-03 0.757528 0.177E-02 0.019184 0.411E-04 13842.4297
229 -263.569417 0.248E-03 0.757726 0.178E-02 0.019190 0.414E-04 13876.6277
230 -263.569400 0.248E-03 0.757631 0.177E-02 0.019187 0.413E-04 13897.7468
231 -263.569383 0.247E-03 0.757546 0.177E-02 0.019183 0.413E-04 13928.7840
232 -263.569337 0.245E-03 0.757195 0.174E-02 0.019177 0.411E-04 13955.1959
234 -263.569331 0.243E-03 0.757078 0.173E-02 0.019178 0.408E-04 13982.3609
235 -263.569347 0.242E-03 0.757175 0.172E-02 0.019180 0.407E-04 13996.7112
236 -263.569371 0.242E-03 0.757312 0.172E-02 0.019185 0.407E-04 14011.1743
237 -263.569383 0.242E-03 0.757402 0.172E-02 0.019186 0.406E-04 14017.4703
239 -263.569423 0.242E-03 0.757661 0.171E-02 0.019193 0.406E-04 14027.6293
240 -263.569438 0.241E-03 0.757744 0.171E-02 0.019196 0.405E-04 14040.9336
241 -263.569438 0.240E-03 0.757742 0.170E-02 0.019195 0.404E-04 14053.3675
242 -263.569416 0.240E-03 0.757556 0.170E-02 0.019193 0.403E-04 14069.6360
244 -263.569439 0.239E-03 0.757736 0.170E-02 0.019196 0.401E-04 14099.1823
245 -263.569425 0.238E-03 0.757680 0.169E-02 0.019193 0.400E-04 14108.5694
247 -263.569436 0.238E-03 0.757776 0.169E-02 0.019195 0.398E-04 14128.9215
248 -263.569444 0.235E-03 0.757889 0.168E-02 0.019196 0.392E-04 14156.9074
250 -263.569429 0.234E-03 0.757798 0.167E-02 0.019193 0.391E-04 14165.6476
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.919264234097472E-002
-------
.. >>>>> [ RES MEM : 6.529148 GB ] [ VIRT MEM : 18.109787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21106.457509 s ] [ CPU TIME: 2673067.814521 s ] <<<<< ..
* Number of generators 5242868
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.529148 GB ] [ VIRT MEM : 18.109787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21106.563838 s ] [ CPU TIME: 2673067.920702 s ] <<<<< ..
* Number of selectors 5242868
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8671729345326993
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45243444
# PT2 -0.11699423 0.00023369
# rPT2 -0.11479109 0.00022929
#
# E+PT2 -263.56942867 0.00023369
# E+rPT2 -263.56722553 0.00022929
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.432915262761327E-003
E = -263.452434438600
Variance = 0.757798211593378 +/- 1.668797245799854E-003
PT norm = 0.138537512396371 +/- 1.410555842543128E-004
PT2 = -0.116994230850469 +/- 2.336927699582377E-004
rPT2 = -0.114791086581773 +/- 2.292920496575317E-004
E+PT2 = -263.569428669451 +/- 2.336927699582377E-004
E+rPT2 = -263.567225525182 +/- 2.292920496575317E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.06285687198
Vee = 296.412679527302
Vecp = 0.000000000000000E+000
T = 263.115698735425
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1221 -263.59649745
-0.1276 -263.60974923
-0.1346 -263.60634663
-0.1404 -263.61334985
-0.1539 -263.61113908
-0.1878 -263.60541134
-0.2440 -263.60035583
=========== ===================
* Number of unique alpha determinants 574907
* Number of unique beta determinants 574739
.. >>>>> [ RES MEM : 7.448063 GB ] [ VIRT MEM : 20.525093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21204.865030 s ] [ CPU TIME: 2683977.754078 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) 17.70529247820377
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4524344386 0.005433 0.198E-02
1 -263.4622872306 0.006041 0.168E-03
2 -263.4624752202 0.006116 0.106E-04
3 -263.4625074995 0.006234 0.156E-05
4 -263.4625117442 0.006268 0.195E-06
5 -263.4625122906 0.006265 0.276E-07
6 -263.4625123659 0.006261 0.520E-08
7 -263.4625123793 0.006259 0.849E-09
8 -263.4625123816 0.006258 0.147E-09
9 -263.4625123821 0.006258 0.241E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.854481 GB ] [ VIRT MEM : 34.532913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21939.759349 s ] [ CPU TIME: 2768773.596444 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.307549 GB ] [ VIRT MEM : 20.353207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21940.730941 s ] [ CPU TIME: 2768774.951963 s ] <<<<< ..
* Energy of state 1 -263.4625123820708
* S^2 of state 1 0.6258067650056617E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.298717 GB ] [ VIRT MEM : 20.353207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22004.063109 s ] [ CPU TIME: 2769343.706780 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.226791 GB ] [ VIRT MEM : 19.558781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22007.652026 s ] [ CPU TIME: 2769578.734074 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4625123820708
.. >>>>> [ RES MEM : 8.026100 GB ] [ VIRT MEM : 20.400578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22012.707857 s ] [ CPU TIME: 2770111.709754 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.026100 GB ] [ VIRT MEM : 20.400578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22012.932430 s ] [ CPU TIME: 2770111.934129 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 870
* Number of tasks 12395659
* Number of fragmented tasks 32709
* Number of threads for PT2 128
* Memory (Gb) 58.37630927618593
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.570880 0.250E-02 0.715171 0.172E-01 0.017442 0.373E-03 329.5516
4 -263.571706 0.191E-02 0.724222 0.152E-01 0.017500 0.258E-03 383.0143
5 -263.572492 0.165E-02 0.728598 0.123E-01 0.017631 0.237E-03 428.5838
6 -263.573029 0.145E-02 0.730467 0.101E-01 0.017758 0.233E-03 475.3665
7 -263.573064 0.121E-02 0.730117 0.848E-02 0.017769 0.195E-03 519.3069
8 -263.572927 0.105E-02 0.729357 0.734E-02 0.017740 0.170E-03 572.7496
9 -263.573247 0.979E-03 0.732699 0.731E-02 0.017761 0.151E-03 608.1175
10 -263.573497 0.909E-03 0.733399 0.655E-02 0.017816 0.146E-03 622.0578
11 -263.573982 0.959E-03 0.737543 0.728E-02 0.017867 0.142E-03 664.6152
12 -263.573575 0.971E-03 0.734429 0.740E-02 0.017810 0.141E-03 683.5387
13 -263.573539 0.892E-03 0.734383 0.679E-02 0.017801 0.130E-03 713.2237
14 -263.573522 0.825E-03 0.733428 0.635E-02 0.017815 0.121E-03 750.2544
15 -263.573731 0.796E-03 0.734537 0.601E-02 0.017852 0.119E-03 802.7270
17 -263.573634 0.752E-03 0.734870 0.567E-02 0.017817 0.113E-03 805.8285
18 -263.573734 0.716E-03 0.734936 0.534E-02 0.017848 0.111E-03 836.6860
19 -263.573428 0.744E-03 0.733333 0.531E-02 0.017788 0.121E-03 873.6943
20 -263.573719 0.765E-03 0.735448 0.547E-02 0.017827 0.122E-03 924.3778
22 -263.573926 0.724E-03 0.736020 0.497E-02 0.017886 0.129E-03 952.8871
23 -263.573622 0.757E-03 0.733465 0.539E-02 0.017847 0.130E-03 965.2119
24 -263.573586 0.726E-03 0.733953 0.518E-02 0.017826 0.126E-03 985.0633
25 -263.573755 0.717E-03 0.734945 0.507E-02 0.017859 0.126E-03 1009.7534
26 -263.573834 0.693E-03 0.734999 0.487E-02 0.017881 0.123E-03 1023.6341
27 -263.573709 0.678E-03 0.734552 0.470E-02 0.017852 0.122E-03 1050.6371
28 -263.573396 0.726E-03 0.732563 0.496E-02 0.017801 0.128E-03 1090.3584
29 -263.573277 0.710E-03 0.732149 0.480E-02 0.017774 0.126E-03 1138.7980
30 -263.573270 0.684E-03 0.732492 0.467E-02 0.017764 0.122E-03 1156.3416
31 -263.573223 0.663E-03 0.732080 0.453E-02 0.017757 0.118E-03 1169.9544
32 -263.573528 0.712E-03 0.733889 0.475E-02 0.017812 0.127E-03 1209.0207
33 -263.573269 0.737E-03 0.731759 0.508E-02 0.017778 0.127E-03 1225.9522
34 -263.572947 0.785E-03 0.729471 0.544E-02 0.017730 0.133E-03 1246.7502
35 -263.573011 0.767E-03 0.729900 0.529E-02 0.017741 0.130E-03 1273.7504
36 -263.572953 0.747E-03 0.729071 0.521E-02 0.017742 0.126E-03 1288.4830
37 -263.572998 0.728E-03 0.729443 0.508E-02 0.017746 0.123E-03 1298.8591
38 -263.572919 0.713E-03 0.729039 0.496E-02 0.017730 0.121E-03 1311.6903
39 -263.572944 0.695E-03 0.729407 0.485E-02 0.017730 0.118E-03 1319.4887
40 -263.572768 0.700E-03 0.728043 0.492E-02 0.017706 0.117E-03 1342.2862
41 -263.572619 0.699E-03 0.726978 0.491E-02 0.017685 0.116E-03 1375.6111
42 -263.572480 0.696E-03 0.725807 0.493E-02 0.017669 0.115E-03 1414.7000
43 -263.572339 0.694E-03 0.724624 0.495E-02 0.017653 0.114E-03 1443.9230
45 -263.572527 0.676E-03 0.726106 0.485E-02 0.017677 0.110E-03 1460.7089
47 -263.572356 0.656E-03 0.724913 0.471E-02 0.017649 0.107E-03 1500.3173
48 -263.572553 0.672E-03 0.726373 0.484E-02 0.017676 0.108E-03 1506.2039
49 -263.572704 0.675E-03 0.727587 0.489E-02 0.017696 0.108E-03 1528.4472
50 -263.572585 0.672E-03 0.726842 0.485E-02 0.017677 0.107E-03 1549.2858
51 -263.572509 0.667E-03 0.726219 0.480E-02 0.017667 0.107E-03 1579.3626
52 -263.572516 0.654E-03 0.726416 0.471E-02 0.017665 0.104E-03 1582.3044
53 -263.572556 0.643E-03 0.726699 0.463E-02 0.017670 0.103E-03 1584.1735
54 -263.572543 0.631E-03 0.726281 0.456E-02 0.017676 0.101E-03 1615.0237
55 -263.572454 0.626E-03 0.725842 0.450E-02 0.017659 0.100E-03 1626.1202
58 -263.572444 0.610E-03 0.726193 0.434E-02 0.017648 0.984E-04 1662.9966
61 -263.572394 0.590E-03 0.726040 0.417E-02 0.017634 0.956E-04 1667.4965
62 -263.572358 0.581E-03 0.725923 0.411E-02 0.017626 0.944E-04 1684.3603
63 -263.572270 0.578E-03 0.725314 0.409E-02 0.017612 0.940E-04 1714.5525
67 -263.572136 0.570E-03 0.724141 0.407E-02 0.017596 0.909E-04 1731.0749
68 -263.572118 0.562E-03 0.724003 0.401E-02 0.017594 0.896E-04 1745.0592
69 -263.572103 0.554E-03 0.723684 0.396E-02 0.017596 0.884E-04 1753.9317
71 -263.572011 0.548E-03 0.723256 0.390E-02 0.017576 0.880E-04 1779.3750
73 -263.572066 0.537E-03 0.723546 0.380E-02 0.017588 0.865E-04 1794.6657
74 -263.572026 0.531E-03 0.723534 0.375E-02 0.017576 0.862E-04 1809.7327
75 -263.572100 0.529E-03 0.723978 0.373E-02 0.017590 0.861E-04 1823.0847
77 -263.572087 0.517E-03 0.724138 0.364E-02 0.017583 0.841E-04 1843.9270
78 -263.572195 0.522E-03 0.724674 0.364E-02 0.017604 0.857E-04 1866.5696
80 -263.572248 0.510E-03 0.724905 0.355E-02 0.017615 0.840E-04 1890.9472
81 -263.572194 0.507E-03 0.724737 0.351E-02 0.017603 0.839E-04 1902.4092
82 -263.572240 0.503E-03 0.724977 0.348E-02 0.017612 0.834E-04 1914.2989
83 -263.572237 0.497E-03 0.724854 0.344E-02 0.017613 0.824E-04 1918.4440
84 -263.572235 0.491E-03 0.724959 0.340E-02 0.017610 0.815E-04 1941.7556
86 -263.572176 0.481E-03 0.724488 0.333E-02 0.017601 0.798E-04 1980.8218
89 -263.572208 0.469E-03 0.724699 0.325E-02 0.017607 0.774E-04 2006.8899
91 -263.572226 0.463E-03 0.724722 0.320E-02 0.017611 0.766E-04 2023.7894
93 -263.572230 0.454E-03 0.724685 0.314E-02 0.017614 0.751E-04 2042.7896
95 -263.572181 0.447E-03 0.724341 0.309E-02 0.017608 0.739E-04 2068.1568
96 -263.572214 0.443E-03 0.724514 0.306E-02 0.017614 0.734E-04 2074.6800
97 -263.572140 0.445E-03 0.723977 0.307E-02 0.017603 0.734E-04 2076.3593
98 -263.572140 0.437E-03 0.723979 0.302E-02 0.017603 0.722E-04 2084.3814
101 -263.572134 0.425E-03 0.724116 0.293E-02 0.017600 0.706E-04 2091.5077
102 -263.572064 0.427E-03 0.723688 0.294E-02 0.017587 0.709E-04 2094.3733
103 -263.572061 0.422E-03 0.723656 0.291E-02 0.017586 0.703E-04 2113.2838
104 -263.572069 0.418E-03 0.723858 0.289E-02 0.017585 0.696E-04 2154.6495
106 -263.572070 0.423E-03 0.723972 0.294E-02 0.017583 0.697E-04 2158.9318
107 -263.572018 0.422E-03 0.723763 0.292E-02 0.017571 0.700E-04 2179.1815
110 -263.572025 0.415E-03 0.723888 0.286E-02 0.017569 0.687E-04 2217.1197
111 -263.572004 0.411E-03 0.723829 0.284E-02 0.017565 0.682E-04 2218.7930
112 -263.572089 0.416E-03 0.724337 0.286E-02 0.017581 0.695E-04 2232.7206
114 -263.572098 0.411E-03 0.724532 0.282E-02 0.017580 0.686E-04 2247.0986
116 -263.572057 0.406E-03 0.724328 0.278E-02 0.017571 0.678E-04 2257.6314
118 -263.572011 0.403E-03 0.724033 0.276E-02 0.017564 0.672E-04 2272.9755
120 -263.572079 0.399E-03 0.724327 0.273E-02 0.017578 0.668E-04 2278.0012
121 -263.572082 0.396E-03 0.724394 0.270E-02 0.017578 0.663E-04 2290.1154
122 -263.572090 0.391E-03 0.724566 0.268E-02 0.017576 0.656E-04 2307.5909
123 -263.572038 0.392E-03 0.724332 0.267E-02 0.017566 0.659E-04 2322.5377
124 -263.572026 0.389E-03 0.724364 0.264E-02 0.017562 0.654E-04 2328.3548
125 -263.572053 0.386E-03 0.724641 0.264E-02 0.017565 0.650E-04 2347.7841
126 -263.572050 0.383E-03 0.724694 0.262E-02 0.017563 0.645E-04 2354.8130
127 -263.572090 0.382E-03 0.725007 0.262E-02 0.017569 0.642E-04 2376.8070
128 -263.572061 0.380E-03 0.724884 0.260E-02 0.017562 0.640E-04 2390.2270
131 -263.572062 0.375E-03 0.725018 0.259E-02 0.017560 0.630E-04 2396.7560
132 -263.572103 0.375E-03 0.725250 0.258E-02 0.017568 0.630E-04 2418.0939
134 -263.572034 0.371E-03 0.724865 0.257E-02 0.017554 0.622E-04 2422.1491
135 -263.572020 0.368E-03 0.724805 0.255E-02 0.017551 0.618E-04 2423.7567
136 -263.571999 0.366E-03 0.724576 0.255E-02 0.017551 0.614E-04 2432.9612
137 -263.572086 0.373E-03 0.725241 0.261E-02 0.017563 0.621E-04 2447.5875
138 -263.572113 0.372E-03 0.725367 0.260E-02 0.017568 0.619E-04 2465.2139
139 -263.572077 0.371E-03 0.725197 0.258E-02 0.017561 0.618E-04 2472.7269
140 -263.572062 0.368E-03 0.725140 0.257E-02 0.017557 0.615E-04 2478.9520
141 -263.572028 0.367E-03 0.724948 0.256E-02 0.017550 0.614E-04 2483.7800
142 -263.572072 0.368E-03 0.725177 0.255E-02 0.017559 0.617E-04 2493.6929
143 -263.572077 0.365E-03 0.725221 0.253E-02 0.017560 0.612E-04 2507.3389
144 -263.572058 0.366E-03 0.725113 0.254E-02 0.017557 0.612E-04 2518.2323
146 -263.572143 0.366E-03 0.725470 0.252E-02 0.017576 0.619E-04 2531.4510
147 -263.572139 0.364E-03 0.725434 0.251E-02 0.017575 0.615E-04 2541.0018
148 -263.572131 0.361E-03 0.725304 0.249E-02 0.017576 0.610E-04 2552.4414
149 -263.572112 0.360E-03 0.725213 0.248E-02 0.017571 0.608E-04 2569.4468
152 -263.572167 0.354E-03 0.725699 0.245E-02 0.017577 0.597E-04 2582.2158
153 -263.572198 0.353E-03 0.725804 0.244E-02 0.017584 0.597E-04 2597.6270
154 -263.572138 0.356E-03 0.725338 0.246E-02 0.017576 0.598E-04 2606.8848
155 -263.572111 0.354E-03 0.725193 0.246E-02 0.017572 0.594E-04 2624.4359
156 -263.572091 0.352E-03 0.725068 0.244E-02 0.017569 0.591E-04 2629.0492
157 -263.572150 0.355E-03 0.725541 0.247E-02 0.017577 0.593E-04 2633.4468
158 -263.572110 0.355E-03 0.725209 0.248E-02 0.017572 0.591E-04 2661.4128
160 -263.572082 0.354E-03 0.725105 0.247E-02 0.017566 0.589E-04 2668.8271
161 -263.572102 0.352E-03 0.725162 0.246E-02 0.017570 0.587E-04 2671.9186
162 -263.572083 0.350E-03 0.724967 0.245E-02 0.017569 0.583E-04 2678.9901
163 -263.572062 0.349E-03 0.724761 0.244E-02 0.017566 0.580E-04 2686.4002
164 -263.572047 0.347E-03 0.724710 0.243E-02 0.017563 0.578E-04 2689.3902
165 -263.572033 0.345E-03 0.724624 0.241E-02 0.017560 0.575E-04 2699.8379
167 -263.572016 0.341E-03 0.724488 0.239E-02 0.017557 0.569E-04 2708.2035
168 -263.571988 0.340E-03 0.724297 0.238E-02 0.017553 0.565E-04 2718.6098
169 -263.572020 0.339E-03 0.724565 0.238E-02 0.017556 0.563E-04 2737.5415
170 -263.571996 0.338E-03 0.724541 0.237E-02 0.017550 0.564E-04 2741.9226
171 -263.571965 0.338E-03 0.724384 0.236E-02 0.017544 0.563E-04 2753.8150
172 -263.571967 0.336E-03 0.724419 0.235E-02 0.017544 0.560E-04 2767.5030
173 -263.571965 0.334E-03 0.724364 0.233E-02 0.017545 0.556E-04 2771.3700
174 -263.571933 0.333E-03 0.724192 0.233E-02 0.017538 0.557E-04 2777.7597
175 -263.571925 0.331E-03 0.724202 0.231E-02 0.017536 0.554E-04 2796.6925
177 -263.571927 0.330E-03 0.724224 0.231E-02 0.017537 0.551E-04 2812.6401
178 -263.571944 0.329E-03 0.724293 0.230E-02 0.017540 0.549E-04 2816.4857
180 -263.571960 0.329E-03 0.724377 0.231E-02 0.017544 0.548E-04 2817.7380
181 -263.571991 0.328E-03 0.724628 0.231E-02 0.017549 0.546E-04 2827.3186
182 -263.571961 0.328E-03 0.724471 0.230E-02 0.017543 0.546E-04 2839.4266
183 -263.571950 0.326E-03 0.724286 0.229E-02 0.017543 0.543E-04 2850.5818
186 -263.571997 0.323E-03 0.724660 0.227E-02 0.017549 0.541E-04 2878.4980
188 -263.571977 0.321E-03 0.724450 0.226E-02 0.017547 0.536E-04 2884.4241
189 -263.571972 0.319E-03 0.724364 0.225E-02 0.017548 0.533E-04 2894.1984
191 -263.571971 0.316E-03 0.724404 0.223E-02 0.017547 0.527E-04 2895.5997
192 -263.571980 0.315E-03 0.724590 0.223E-02 0.017546 0.525E-04 2910.8180
194 -263.571947 0.313E-03 0.724349 0.222E-02 0.017542 0.521E-04 2923.5011
195 -263.571928 0.312E-03 0.724157 0.221E-02 0.017540 0.517E-04 2926.4743
196 -263.571956 0.311E-03 0.724360 0.221E-02 0.017544 0.515E-04 2949.9784
199 -263.571970 0.307E-03 0.724552 0.218E-02 0.017544 0.509E-04 2963.3384
201 -263.571958 0.304E-03 0.724410 0.217E-02 0.017543 0.504E-04 2965.9472
204 -263.571940 0.301E-03 0.724271 0.214E-02 0.017540 0.498E-04 2994.2004
207 -263.571911 0.297E-03 0.724144 0.211E-02 0.017535 0.492E-04 3006.1981
209 -263.571954 0.295E-03 0.724411 0.210E-02 0.017542 0.490E-04 3020.9920
212 -263.571994 0.293E-03 0.724677 0.208E-02 0.017548 0.485E-04 3036.2631
216 -263.572008 0.291E-03 0.724977 0.208E-02 0.017546 0.481E-04 3055.5629
220 -263.571997 0.286E-03 0.724774 0.205E-02 0.017546 0.473E-04 3059.2360
221 -263.571984 0.285E-03 0.724685 0.204E-02 0.017545 0.471E-04 3062.3795
222 -263.571966 0.284E-03 0.724603 0.203E-02 0.017541 0.470E-04 3068.5415
223 -263.571959 0.282E-03 0.724446 0.202E-02 0.017543 0.468E-04 3070.6569
224 -263.571971 0.281E-03 0.724483 0.201E-02 0.017546 0.467E-04 3090.9902
227 -263.571963 0.278E-03 0.724477 0.199E-02 0.017543 0.461E-04 3098.8511
228 -263.571968 0.277E-03 0.724473 0.198E-02 0.017544 0.459E-04 3122.8488
231 -263.571971 0.277E-03 0.724449 0.198E-02 0.017546 0.459E-04 3139.9654
234 -263.571974 0.274E-03 0.724435 0.196E-02 0.017548 0.454E-04 3152.8669
240 -263.572016 0.269E-03 0.724834 0.190E-02 0.017550 0.448E-04 3155.4934
241 -263.572033 0.268E-03 0.724994 0.190E-02 0.017552 0.446E-04 3157.7605
242 -263.572018 0.267E-03 0.724923 0.190E-02 0.017549 0.445E-04 3167.5016
244 -263.571995 0.266E-03 0.724726 0.189E-02 0.017547 0.442E-04 3170.9988
245 -263.571991 0.265E-03 0.724720 0.188E-02 0.017545 0.440E-04 3182.8928
248 -263.571959 0.263E-03 0.724447 0.187E-02 0.017541 0.437E-04 3218.0665
254 -263.571897 0.258E-03 0.723780 0.184E-02 0.017538 0.428E-04 3224.4985
255 -263.571896 0.257E-03 0.723750 0.183E-02 0.017538 0.427E-04 3230.6633
258 -263.571892 0.255E-03 0.723684 0.181E-02 0.017538 0.424E-04 3248.5706
259 -263.571889 0.254E-03 0.723623 0.181E-02 0.017539 0.423E-04 3255.8629
263 -263.571928 0.252E-03 0.723911 0.180E-02 0.017544 0.419E-04 3260.9532
264 -263.571912 0.252E-03 0.723837 0.179E-02 0.017540 0.419E-04 3273.6728
265 -263.571919 0.251E-03 0.723884 0.179E-02 0.017541 0.418E-04 3290.3114
269 -263.571878 0.249E-03 0.723431 0.177E-02 0.017540 0.414E-04 3295.9724
271 -263.571875 0.248E-03 0.723389 0.176E-02 0.017540 0.412E-04 3299.8766
272 -263.571889 0.248E-03 0.723557 0.176E-02 0.017541 0.411E-04 3311.6864
275 -263.571875 0.245E-03 0.723451 0.175E-02 0.017539 0.407E-04 3317.4408
276 -263.571859 0.245E-03 0.723300 0.175E-02 0.017537 0.406E-04 3329.9910
277 -263.571847 0.244E-03 0.723201 0.174E-02 0.017536 0.405E-04 3331.9770
278 -263.571868 0.244E-03 0.723283 0.174E-02 0.017540 0.406E-04 3335.1591
280 -263.571879 0.244E-03 0.723378 0.173E-02 0.017542 0.405E-04 3347.7589
281 -263.571862 0.243E-03 0.723292 0.173E-02 0.017539 0.404E-04 3350.9768
284 -263.571888 0.242E-03 0.723497 0.172E-02 0.017542 0.402E-04 3358.2276
286 -263.571878 0.240E-03 0.723337 0.170E-02 0.017543 0.399E-04 3369.8529
287 -263.571873 0.239E-03 0.723315 0.170E-02 0.017541 0.398E-04 3378.4442
289 -263.571870 0.238E-03 0.723291 0.169E-02 0.017541 0.396E-04 3390.2635
292 -263.571872 0.237E-03 0.723321 0.168E-02 0.017541 0.394E-04 3394.7636
293 -263.571899 0.238E-03 0.723489 0.168E-02 0.017545 0.395E-04 3400.3511
294 -263.571910 0.237E-03 0.723550 0.168E-02 0.017547 0.394E-04 3410.2109
297 -263.571911 0.235E-03 0.723571 0.166E-02 0.017547 0.392E-04 3421.6573
298 -263.571915 0.234E-03 0.723620 0.166E-02 0.017547 0.390E-04 3435.9001
301 -263.571944 0.235E-03 0.723804 0.166E-02 0.017552 0.391E-04 3439.4456
302 -263.571930 0.235E-03 0.723751 0.166E-02 0.017549 0.391E-04 3447.1190
303 -263.571925 0.234E-03 0.723753 0.165E-02 0.017547 0.390E-04 3450.7332
307 -263.571929 0.235E-03 0.723770 0.166E-02 0.017548 0.389E-04 3459.2726
309 -263.571886 0.236E-03 0.723449 0.167E-02 0.017542 0.389E-04 3461.5280
310 -263.571910 0.236E-03 0.723587 0.167E-02 0.017546 0.390E-04 3473.4046
311 -263.571913 0.235E-03 0.723566 0.166E-02 0.017548 0.389E-04 3476.9535
312 -263.571934 0.235E-03 0.723660 0.166E-02 0.017552 0.390E-04 3489.7380
314 -263.571965 0.236E-03 0.723907 0.166E-02 0.017556 0.389E-04 3496.8101
316 -263.571980 0.234E-03 0.724059 0.166E-02 0.017557 0.387E-04 3500.5778
317 -263.571964 0.234E-03 0.723957 0.165E-02 0.017554 0.386E-04 3506.4514
319 -263.571984 0.234E-03 0.724034 0.165E-02 0.017559 0.387E-04 3519.2468
321 -263.571972 0.233E-03 0.723935 0.164E-02 0.017557 0.385E-04 3530.2640
323 -263.572025 0.235E-03 0.724262 0.165E-02 0.017567 0.388E-04 3535.8688
328 -263.572010 0.231E-03 0.724229 0.162E-02 0.017562 0.382E-04 3539.1352
329 -263.572017 0.230E-03 0.724302 0.162E-02 0.017563 0.381E-04 3546.2485
330 -263.572024 0.230E-03 0.724350 0.161E-02 0.017564 0.380E-04 3547.9155
331 -263.571994 0.231E-03 0.724149 0.162E-02 0.017559 0.382E-04 3553.4059
332 -263.571993 0.230E-03 0.724177 0.161E-02 0.017559 0.381E-04 3556.9489
333 -263.572009 0.230E-03 0.724274 0.161E-02 0.017562 0.381E-04 3575.6508
337 -263.571981 0.229E-03 0.724073 0.161E-02 0.017557 0.379E-04 3583.0704
338 -263.572012 0.230E-03 0.724289 0.162E-02 0.017562 0.380E-04 3591.8217
343 -263.571987 0.229E-03 0.724149 0.161E-02 0.017558 0.377E-04 3598.9861
346 -263.571968 0.227E-03 0.724105 0.159E-02 0.017553 0.376E-04 3601.1805
347 -263.571995 0.228E-03 0.724259 0.160E-02 0.017558 0.378E-04 3602.2126
348 -263.571999 0.228E-03 0.724283 0.159E-02 0.017558 0.377E-04 3610.5394
350 -263.571977 0.227E-03 0.724198 0.159E-02 0.017554 0.376E-04 3612.0993
351 -263.571994 0.227E-03 0.724336 0.159E-02 0.017557 0.376E-04 3626.9659
356 -263.571979 0.224E-03 0.724231 0.157E-02 0.017554 0.372E-04 3633.5248
357 -263.571969 0.224E-03 0.724181 0.157E-02 0.017552 0.371E-04 3634.6407
358 -263.571954 0.224E-03 0.724073 0.157E-02 0.017550 0.371E-04 3651.8507
360 -263.571954 0.223E-03 0.724062 0.156E-02 0.017550 0.369E-04 3656.2379
362 -263.571957 0.222E-03 0.724055 0.155E-02 0.017551 0.367E-04 3663.0584
364 -263.571930 0.221E-03 0.723851 0.155E-02 0.017548 0.366E-04 3667.8197
367 -263.571906 0.218E-03 0.723630 0.151E-02 0.017544 0.364E-04 3682.9603
368 -263.571917 0.218E-03 0.723718 0.151E-02 0.017545 0.363E-04 3703.6265
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.754644308232335E-002
-------
.. >>>>> [ RES MEM : 9.392353 GB ] [ VIRT MEM : 21.030056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25758.086106 s ] [ CPU TIME: 3187021.207022 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.371105 GB ] [ VIRT MEM : 21.008564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25758.338064 s ] [ CPU TIME: 3187021.458264 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.46251238
# PT2 -0.10941327 0.00021598
# rPT2 -0.10752657 0.00021225
#
# E+PT2 -263.57192566 0.00021598
# E+rPT2 -263.57003895 0.00021225
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.258067650056617E-003
E = -263.462512382071
Variance = 0.723783393988827 +/- 1.497201624012036E-003
PT norm = 0.132462987593982 +/- 1.360264793342048E-004
PT2 = -0.109413274566942 +/- 2.159786045262781E-004
rPT2 = -0.107526565800289 +/- 2.122542965921455E-004
E+PT2 = -263.571925656638 +/- 2.159786045262781E-004
E+rPT2 = -263.570038947871 +/- 2.122542965921455E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.08955987111
Vee = 296.402177790989
Vecp = 0.000000000000000E+000
T = 263.142825527398
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1148 -263.61168212
-0.1221 -263.60441137
-0.1276 -263.60912179
-0.1346 -263.60723510
-0.1404 -263.61164768
-0.1539 -263.61061254
-0.1878 -263.60609491
=========== ===================
Wall time: 7:09:33
Reference in New Issue Copy Permalink