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Master : irene5601
Slaves : irene5618,irene5614,irene5611,irene5615
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 pyridazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/05/2021 17:27:59
===============
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 : pyridazine
Task server running : tcp://10.131.10.200:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012871 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.023669 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099239 s ] [ CPU TIME: 0.255383 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145911 s ] [ CPU TIME: 6.183653 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147824 s ] [ CPU TIME: 6.428380 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149485 s ] [ CPU TIME: 6.638495 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154167 s ] [ CPU TIME: 7.227337 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.155088 s ] [ CPU TIME: 7.344732 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.155760 s ] [ CPU TIME: 7.432096 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016975 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166858 s ] [ CPU TIME: 8.801504 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017017 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.192037 s ] [ CPU TIME: 11.970993 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017052 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203649 s ] [ CPU TIME: 13.395464 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017052 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.204855 s ] [ CPU TIME: 13.549841 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.243061 s ] [ CPU TIME: 18.394606 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.319344 s ] [ CPU TIME: 23.810604 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.397521 s ] [ CPU TIME: 33.744228 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.430404 s ] [ CPU TIME: 37.920931 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.519186 s ] [ CPU TIME: 49.195821 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.525961 s ] [ CPU TIME: 50.056396 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0790 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 113.952541351318 MB
Number of AO integrals : 9789809
cpu time : 365.232291000000 s
wall time : 3.34784483909607 s ( x 109.094748578197 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.157032 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.509886 s ] [ CPU TIME: 371.920496 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.081154 GB ] [ VIRT MEM : 12.849102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.776285 s ] [ CPU TIME: 385.649505 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.081154 GB ] [ VIRT MEM : 12.849102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.777145 s ] [ CPU TIME: 385.763216 s ] <<<<< ..
60.90909 % in 2.72948598861694 s 190.527187347412 MB
Molecular integrals provided:
Size of MO map 235.064826965332 MB
Number of MO integrals: 10131696
cpu time : 408.349047000000 s
wall time : 4.47852897644043 s ( x 91.1792798814398 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.098129 GB ] [ VIRT MEM : 10.016346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.978382 s ] [ CPU TIME: 780.531311 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.098129 GB ] [ VIRT MEM : 10.016346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.979790 s ] [ CPU TIME: 780.710496 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.098129 GB ] [ VIRT MEM : 10.016346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.981722 s ] [ CPU TIME: 780.956392 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.098129 GB ] [ VIRT MEM : 10.016346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.982405 s ] [ CPU TIME: 781.044037 s ] <<<<< ..
* Dimension of the psi arrays 5242880
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.254333 GB ] [ VIRT MEM : 10.188225 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.086025 s ] [ CPU TIME: 794.300268 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.293350 GB ] [ VIRT MEM : 10.231197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.269496 s ] [ CPU TIME: 804.156700 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.293350 GB ] [ VIRT MEM : 10.231197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.270094 s ] [ CPU TIME: 804.156983 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.292088 GB ] [ VIRT MEM : 12.358158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.553848 s ] [ CPU TIME: 838.410547 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.292088 GB ] [ VIRT MEM : 12.358158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.554763 s ] [ CPU TIME: 838.508218 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.292088 GB ] [ VIRT MEM : 12.358158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.556449 s ] [ CPU TIME: 838.683056 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 2.297398 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.587510 s ] [ CPU TIME: 842.631261 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.297398 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.631696 s ] [ CPU TIME: 848.286684 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.297398 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.632720 s ] [ CPU TIME: 848.417411 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.298149 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.678828 s ] [ CPU TIME: 854.318129 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.298309 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.680637 s ] [ CPU TIME: 854.549125 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.298309 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.680880 s ] [ CPU TIME: 854.582415 s ] <<<<< ..
* Nuclear repulsion energy 208.2702932734800
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.298309 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.681837 s ] [ CPU TIME: 854.701972 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.591190 GB ] [ VIRT MEM : 12.740551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.901041 s ] [ CPU TIME: 879.588997 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.740685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.297534 s ] [ CPU TIME: 914.495473 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.298375 s ] [ CPU TIME: 914.606567 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.299051 s ] [ CPU TIME: 914.691739 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.299921 s ] [ CPU TIME: 914.804185 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.300987 s ] [ CPU TIME: 914.937736 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.301649 s ] [ CPU TIME: 915.023925 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.302393 s ] [ CPU TIME: 915.118694 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.303111 s ] [ CPU TIME: 915.210031 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.308915 s ] [ CPU TIME: 915.947361 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.309612 s ] [ CPU TIME: 916.036560 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.630604 GB ] [ VIRT MEM : 12.956566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.324767 s ] [ CPU TIME: 917.894322 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.630604 GB ] [ VIRT MEM : 12.956566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.325221 s ] [ CPU TIME: 917.952659 s ] <<<<< ..
* Energy of state 1 -262.6698734466569
* S^2 of state 1 0.000000000000000
Starting slaves
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.630745 GB ] [ VIRT MEM : 12.956757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.401697 s ] [ CPU TIME: 1000.325166 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.630745 GB ] [ VIRT MEM : 12.956757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.406024 s ] [ CPU TIME: 1000.877574 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.630745 GB ] [ VIRT MEM : 12.956757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.407102 s ] [ CPU TIME: 1001.016200 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.630745 GB ] [ VIRT MEM : 12.956757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.407898 s ] [ CPU TIME: 1001.118166 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.631161 GB ] [ VIRT MEM : 13.515373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.408550 s ] [ CPU TIME: 1001.201041 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.631386 GB ] [ VIRT MEM : 13.773293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.409675 s ] [ CPU TIME: 1001.344095 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6698734466569
* 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 : 2.632946 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.808871 s ] [ CPU TIME: 1041.022258 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.633114 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.966685 s ] [ CPU TIME: 1049.366586 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.633114 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.967356 s ] [ CPU TIME: 1049.366847 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.633114 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.967988 s ] [ CPU TIME: 1049.367090 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.633114 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.968572 s ] [ CPU TIME: 1049.367314 s ] <<<<< ..
Overlap of perturbed states:
0.533340625411530
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.8398766934951279E-13
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.66987345
# PT2 -1.03777524 0.00000000
# rPT2 -0.67680672 0.00000000
#
# E+PT2 -263.70764868 0.00000000
# E+rPT2 -263.34668016 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.669873446657
Variance = 2.73373410090031 +/- 0.000000000000000E+000
PT norm = 0.730301735867806 +/- 0.000000000000000E+000
PT2 = -1.03777523655112 +/- 0.000000000000000E+000
rPT2 = -0.676806718189308 +/- 0.000000000000000E+000
E+PT2 = -263.707648683208 +/- 0.000000000000000E+000
E+rPT2 = -263.346680164846 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.632824 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.369779 s ] [ CPU TIME: 1049.768321 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 = 208.270293273480
Ven = -1029.81388116967
Vee = 296.488941714079
Vecp = 0.000000000000000E+000
T = 262.384772735451
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.639687 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.683719 s ] [ CPU TIME: 1132.604250 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.639690 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.696596 s ] [ CPU TIME: 1134.237816 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.639690 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.731707 s ] [ CPU TIME: 1138.689284 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.639698 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.628533 s ] [ CPU TIME: 1231.059680 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.640106 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.852015 s ] [ CPU TIME: 1259.615960 s ] <<<<< ..
* Energy of state 1 -262.6955491827684
* S^2 of state 1 0.1372388878666098E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.640301 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.444892 s ] [ CPU TIME: 1379.479255 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 5
.. >>>>> [ RES MEM : 2.640301 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.445384 s ] [ CPU TIME: 1379.543940 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6955491827684
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.441435738621589
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3670792965686786E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.69554918
# PT2 -0.97121702 0.00000000
# rPT2 -0.67378447 0.00000000
#
# E+PT2 -263.66676620 0.00000000
# E+rPT2 -263.36933365 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.372388878666098E-002
E = -262.695549182768
Variance = 2.69151323248121 +/- 0.000000000000000E+000
PT norm = 0.664406305374647 +/- 0.000000000000000E+000
PT2 = -0.971217017845969 +/- 0.000000000000000E+000
rPT2 = -0.673784471845219 +/- 0.000000000000000E+000
E+PT2 = -263.666766200614 +/- 0.000000000000000E+000
E+rPT2 = -263.369333654614 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1029.77767027045
Vee = 296.411337082034
Vecp = 0.000000000000000E+000
T = 262.400490732170
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6768 -268.41973918
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.859455 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.534183 s ] [ CPU TIME: 1466.474295 s ] <<<<< ..
* Energy of state 1 -262.7101303069290
* S^2 of state 1 0.1407339494683498E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.859562 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.720905 s ] [ CPU TIME: 1490.229564 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 : 2.859562 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.721393 s ] [ CPU TIME: 1490.296964 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7101303069290
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.401278737248699
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5678599363995115E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.71013031
# PT2 -0.93698674 0.00000000
# rPT2 -0.66866549 0.00000000
#
# E+PT2 -263.64711705 0.00000000
# E+rPT2 -263.37879580 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.407339494683498E-002
E = -262.710130306929
Variance = 2.66547877759586 +/- 0.000000000000000E+000
PT norm = 0.633465655934636 +/- 0.000000000000000E+000
PT2 = -0.936986738360631 +/- 0.000000000000000E+000
rPT2 = -0.668665493490846 +/- 0.000000000000000E+000
E+PT2 = -263.647117045290 +/- 0.000000000000000E+000
E+rPT2 = -263.378795800420 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1029.75355090884
Vee = 296.361966056062
Vecp = 0.000000000000000E+000
T = 262.411161272371
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6738 -264.61478665
-0.6768 -265.87109756
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.859814 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.141669 s ] [ CPU TIME: 1624.733382 s ] <<<<< ..
* Energy of state 1 -262.7240349386385
* S^2 of state 1 0.1978947821023276E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.859921 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.146911 s ] [ CPU TIME: 1735.483993 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 11
* Number of unique alpha determinants 11
.. >>>>> [ RES MEM : 2.859921 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.147369 s ] [ CPU TIME: 1735.546268 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7240349386385
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.374669848523259
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7586986244531024E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.72403494
# PT2 -0.90688635 0.00000000
# rPT2 -0.65971211 0.00000000
#
# E+PT2 -263.63092128 0.00000000
# E+rPT2 -263.38374705 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.978947821023276E-002
E = -262.724034938639
Variance = 2.63648301184229 +/- 0.000000000000000E+000
PT norm = 0.612102808785631 +/- 0.000000000000000E+000
PT2 = -0.906886346247286 +/- 0.000000000000000E+000
rPT2 = -0.659712109945170 +/- 0.000000000000000E+000
E+PT2 = -263.630921284886 +/- 0.000000000000000E+000
E+rPT2 = -263.383747048584 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1029.72137769021
Vee = 296.307441111524
Vecp = 0.000000000000000E+000
T = 262.419608366571
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6687 -263.74856984
-0.6738 -264.02538363
-0.6768 -264.62450484
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.861877 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.257021 s ] [ CPU TIME: 1832.246308 s ] <<<<< ..
* Energy of state 1 -262.7348741792796
* S^2 of state 1 0.1059689531506409E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.861965 GB ] [ VIRT MEM : 14.224525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.388257 s ] [ CPU TIME: 1848.933214 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
.. >>>>> [ RES MEM : 2.861965 GB ] [ VIRT MEM : 14.224525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.388702 s ] [ CPU TIME: 1848.997035 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7348741792796
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.357070664302329
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9064650143171338E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.73487418
# PT2 -0.88491674 0.00000000
# rPT2 -0.65207860 0.00000000
#
# E+PT2 -263.61979092 0.00000000
# E+rPT2 -263.38695278 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.059689531506409E-002
E = -262.734874179280
Variance = 2.61217305250252 +/- 0.000000000000000E+000
PT norm = 0.597553900750660 +/- 0.000000000000000E+000
PT2 = -0.884916736954347 +/- 0.000000000000000E+000
rPT2 = -0.652078598581514 +/- 0.000000000000000E+000
E+PT2 = -263.619790916234 +/- 0.000000000000000E+000
E+rPT2 = -263.386952777861 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1029.77084105482
Vee = 296.319401455127
Vecp = 0.000000000000000E+000
T = 262.446272146936
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6597 -263.66079628
-0.6687 -263.70896482
-0.6738 -263.88102850
-0.6768 -264.26558107
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.863789 GB ] [ VIRT MEM : 14.382626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.855142 s ] [ CPU TIME: 1990.488764 s ] <<<<< ..
* Energy of state 1 -262.7449372548122
* S^2 of state 1 0.1316970675974210E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.863853 GB ] [ VIRT MEM : 14.382809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.907295 s ] [ CPU TIME: 2027.023356 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 36
* Number of unique alpha determinants 37
.. >>>>> [ RES MEM : 2.863853 GB ] [ VIRT MEM : 14.382809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.907782 s ] [ CPU TIME: 2027.089079 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7449372548122
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.343159112874896
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1042275274157812
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.74493725
# PT2 -0.86650951 0.00000000
# rPT2 -0.64512797 0.00000000
#
# E+PT2 -263.61144676 0.00000000
# E+rPT2 -263.39006522 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.316970675974210E-002
E = -262.744937254812
Variance = 2.59012249905509 +/- 0.000000000000000E+000
PT norm = 0.585797843009767 +/- 0.000000000000000E+000
PT2 = -0.866509509980040 +/- 0.000000000000000E+000
rPT2 = -0.645127968588446 +/- 0.000000000000000E+000
E+PT2 = -263.611446764792 +/- 0.000000000000000E+000
E+rPT2 = -263.390065223401 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1029.77572335081
Vee = 296.307371772321
Vecp = 0.000000000000000E+000
T = 262.453121050200
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6521 -263.67894921
-0.6597 -263.66937397
-0.6687 -263.69644151
-0.6738 -263.81708619
-0.6768 -264.09706620
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.868874 GB ] [ VIRT MEM : 14.560696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.028311 s ] [ CPU TIME: 2134.851383 s ] <<<<< ..
* Energy of state 1 -262.7597085253205
* S^2 of state 1 0.1875389165403085E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.868877 GB ] [ VIRT MEM : 14.560696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.129110 s ] [ CPU TIME: 2147.582025 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 66
* Number of unique alpha determinants 67
.. >>>>> [ RES MEM : 2.868877 GB ] [ VIRT MEM : 14.560696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.129664 s ] [ CPU TIME: 2147.660446 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7597085253205
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.324737431221324
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1241922259147950
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.75970853
# PT2 -0.83924767 0.00000000
# rPT2 -0.63352001 0.00000000
#
# E+PT2 -263.59895620 0.00000000
# E+rPT2 -263.39322854 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.875389165403085E-002
E = -262.759708525320
Variance = 2.55415195941157 +/- 0.000000000000000E+000
PT norm = 0.569857377965158 +/- 0.000000000000000E+000
PT2 = -0.839247671480956 +/- 0.000000000000000E+000
rPT2 = -0.633520010608610 +/- 0.000000000000000E+000
E+PT2 = -263.598956196801 +/- 0.000000000000000E+000
E+rPT2 = -263.393228535929 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1029.81856064285
Vee = 296.306872343776
Vecp = 0.000000000000000E+000
T = 262.481686500272
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6451 -263.56587060
-0.6521 -263.60338305
-0.6597 -263.62398011
-0.6687 -263.65452758
-0.6738 -263.74033619
-0.6768 -263.93820259
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.874985 GB ] [ VIRT MEM : 14.787426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.571547 s ] [ CPU TIME: 2305.804244 s ] <<<<< ..
* Energy of state 1 -262.7804330206300
* S^2 of state 1 0.2480998000664945E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.875153 GB ] [ VIRT MEM : 14.787426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.778299 s ] [ CPU TIME: 2408.364371 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 126
* Number of unique alpha determinants 125
.. >>>>> [ RES MEM : 2.875153 GB ] [ VIRT MEM : 14.787426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.779021 s ] [ CPU TIME: 2408.435235 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7804330206300
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.301812816135063
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1517250692765700
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.78043302
# PT2 -0.80468182 0.00000000
# rPT2 -0.61812405 0.00000000
#
# E+PT2 -263.58511484 0.00000000
# E+rPT2 -263.39855707 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.480998000664945E-002
E = -262.780433020630
Variance = 2.50723365732481 +/- 0.000000000000000E+000
PT norm = 0.549374932204831 +/- 0.000000000000000E+000
PT2 = -0.804681815785697 +/- 0.000000000000000E+000
rPT2 = -0.618124054251292 +/- 0.000000000000000E+000
E+PT2 = -263.585114836416 +/- 0.000000000000000E+000
E+rPT2 = -263.398557074881 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1029.81801378882
Vee = 296.273984461440
Vecp = 0.000000000000000E+000
T = 262.493303033267
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6335 -263.61248975
-0.6451 -263.59383402
-0.6521 -263.60411887
-0.6597 -263.61444174
-0.6687 -263.63409926
-0.6738 -263.69067971
-0.6768 -263.82515126
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.889599 GB ] [ VIRT MEM : 15.328465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.204193 s ] [ CPU TIME: 2687.490979 s ] <<<<< ..
* Energy of state 1 -262.8092766576455
* S^2 of state 1 0.2800418771378895E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.889610 GB ] [ VIRT MEM : 15.328465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.233311 s ] [ CPU TIME: 2787.527322 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 220
* Number of unique alpha determinants 220
.. >>>>> [ RES MEM : 2.889610 GB ] [ VIRT MEM : 15.328465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.234130 s ] [ CPU TIME: 2787.633827 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8092766576455
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.274622818990838
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1894054633164210
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.80927666
# PT2 -0.76044120 0.00000000
# rPT2 -0.59660096 0.00000000
#
# E+PT2 -263.56971785 0.00000000
# E+rPT2 -263.40587762 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.800418771378895E-002
E = -262.809276657645
Variance = 2.43966264188513 +/- 0.000000000000000E+000
PT norm = 0.524044672705332 +/- 0.000000000000000E+000
PT2 = -0.760441197310401 +/- 0.000000000000000E+000
rPT2 = -0.596600959892172 +/- 0.000000000000000E+000
E+PT2 = -263.569717854956 +/- 0.000000000000000E+000
E+rPT2 = -263.405877617538 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1029.81819828844
Vee = 296.230437671133
Vecp = 0.000000000000000E+000
T = 262.508190686178
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6181 -263.60879652
-0.6335 -263.61020281
-0.6451 -263.60226383
-0.6521 -263.60591170
-0.6597 -263.61114618
-0.6687 -263.62289732
-0.6738 -263.65859841
=========== ===================
* Number of unique alpha determinants 363
* Number of unique beta determinants 363
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.423387 s ] [ CPU TIME: 3138.974082 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.424512 s ] [ CPU TIME: 3139.121920 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.425393 s ] [ CPU TIME: 3139.233952 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.426367 s ] [ CPU TIME: 3139.358204 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.427770 s ] [ CPU TIME: 3139.536731 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.428066 s ] [ CPU TIME: 3139.573841 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 -262.8092766576 0.028004 0.193E-01
1 -262.8461395346 0.035804 0.130E-03
2 -262.8463265824 0.036535 0.293E-05
3 -262.8463307897 0.036529 0.130E-06
4 -262.8463309503 0.036518 0.300E-08
5 -262.8463309548 0.036515 0.727E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.889721 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.442929 s ] [ CPU TIME: 3141.473189 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.889721 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.443242 s ] [ CPU TIME: 3141.513554 s ] <<<<< ..
* Energy of state 1 -262.8463309547696
* S^2 of state 1 0.3651475086716981E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.889828 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.566506 s ] [ CPU TIME: 3156.761208 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 57
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.889828 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.638360 s ] [ CPU TIME: 3165.955973 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8463309547696
.. >>>>> [ RES MEM : 2.889866 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.677472 s ] [ CPU TIME: 3170.961593 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 57
.. >>>>> [ RES MEM : 2.889866 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.724338 s ] [ CPU TIME: 3176.958177 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) 0.3493662029504776E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.553658 0.596E-03 2.355386 0.167E-02 0.244434 0.218E-03 1.7436
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.244600025925050
-------
.. >>>>> [ RES MEM : 2.906853 GB ] [ VIRT MEM : 15.373394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.258784 s ] [ CPU TIME: 3466.771575 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 57
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.906853 GB ] [ VIRT MEM : 15.373394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.317548 s ] [ CPU TIME: 3474.347748 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2367658192831887
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.84633095
# PT2 -0.70796005 0.00018689
# rPT2 -0.56882536 0.00015016
#
# E+PT2 -263.55429101 0.00018689
# E+rPT2 -263.41515631 0.00015016
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.651475086716981E-002
E = -262.846330954770
Variance = 2.35788184993524 +/- 8.523974649219774E-004
PT norm = 0.494570546964789 +/- 5.279054987834650E-005
PT2 = -0.707960053840363 +/- 1.868851413903677E-004
rPT2 = -0.568825356816276 +/- 1.501567873192556E-004
E+PT2 = -263.554291008610 +/- 1.868851413903677E-004
E+rPT2 = -263.415156311586 +/- 1.501567873192556E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1029.98421179944
Vee = 296.277849050796
Vecp = 0.000000000000000E+000
T = 262.589738520396
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5966 -263.60517762
-0.6181 -263.60663394
-0.6335 -263.60789238
-0.6451 -263.60423668
-0.6521 -263.60597068
-0.6597 -263.60894967
-0.6687 -263.61613669
=========== ===================
* Number of unique alpha determinants 624
* Number of unique beta determinants 623
.. >>>>> [ RES MEM : 2.909988 GB ] [ VIRT MEM : 15.373394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.059162 s ] [ CPU TIME: 3597.725808 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) 0.7004711776971817E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.8463309548 0.036515 0.224E-01
1 -262.8923682863 0.040246 0.475E-03
2 -262.8927263397 0.040510 0.104E-04
3 -262.8927401246 0.040592 0.349E-06
4 -262.8927405942 0.040573 0.897E-08
5 -262.8927406077 0.040569 0.156E-09
6 -262.8927406079 0.040569 0.395E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.911980 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.115180 s ] [ CPU TIME: 3604.858981 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.911980 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.115435 s ] [ CPU TIME: 3604.895938 s ] <<<<< ..
* Energy of state 1 -262.8927406079376
* S^2 of state 1 0.4056920030734819E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.912228 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.773097 s ] [ CPU TIME: 3655.623009 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 73
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.912228 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.822612 s ] [ CPU TIME: 3661.957861 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8927406079376
.. >>>>> [ RES MEM : 2.912563 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.862958 s ] [ CPU TIME: 3667.120840 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 73
.. >>>>> [ RES MEM : 2.912563 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.908593 s ] [ CPU TIME: 3672.960791 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) 0.5949072986841202E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.538051 0.527E-03 2.251127 0.330E-02 0.211290 0.134E-03 2.8796
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.211517924426220
-------
.. >>>>> [ RES MEM : 2.962902 GB ] [ VIRT MEM : 15.413727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.577257 s ] [ CPU TIME: 4115.701568 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 73
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.962902 GB ] [ VIRT MEM : 15.413727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.625270 s ] [ CPU TIME: 4121.845801 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2948651814450131
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.89274061
# PT2 -0.64569079 0.00016121
# rPT2 -0.53296016 0.00013306
#
# E+PT2 -263.53843140 0.00016121
# E+rPT2 -263.42570077 0.00013306
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.056920030734819E-002
E = -262.892740607938
Variance = 2.25047860699233 +/- 8.026858352807894E-004
PT norm = 0.459910778767165 +/- 4.984232372394991E-005
PT2 = -0.645690791159568 +/- 1.612084598649878E-004
rPT2 = -0.532960163561236 +/- 1.330632065896481E-004
E+PT2 = -263.538431399097 +/- 1.612084598649878E-004
E+rPT2 = -263.425700771499 +/- 1.330632065896481E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.04944919137
Vee = 296.238246553716
Vecp = 0.000000000000000E+000
T = 262.648168756234
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5688 -263.58239244
-0.5966 -263.59144874
-0.6181 -263.59605894
-0.6335 -263.59887971
-0.6451 -263.59823517
-0.6521 -263.59991088
-0.6597 -263.60226096
=========== ===================
* Number of unique alpha determinants 1078
* Number of unique beta determinants 1078
.. >>>>> [ RES MEM : 2.966400 GB ] [ VIRT MEM : 15.413727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.487404 s ] [ CPU TIME: 4214.854946 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) 0.1297354325652122E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.8927406079 0.040569 0.248E-01
1 -262.9494682018 0.045235 0.620E-03
2 -262.9499013287 0.044434 0.203E-04
3 -262.9499258014 0.044632 0.648E-06
4 -262.9499268263 0.044615 0.274E-07
5 -262.9499268684 0.044611 0.101E-08
6 -262.9499268699 0.044611 0.353E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.970905 GB ] [ VIRT MEM : 15.413727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.569889 s ] [ CPU TIME: 4225.372288 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.969673 GB ] [ VIRT MEM : 15.409817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.570375 s ] [ CPU TIME: 4225.437195 s ] <<<<< ..
* Energy of state 1 -262.9499268698984
* S^2 of state 1 0.4461058766493356E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.970047 GB ] [ VIRT MEM : 15.410057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.673881 s ] [ CPU TIME: 4323.837460 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 90
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.970047 GB ] [ VIRT MEM : 15.410057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.738673 s ] [ CPU TIME: 4332.127861 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9499268698984
.. >>>>> [ RES MEM : 2.970299 GB ] [ VIRT MEM : 15.410057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.781624 s ] [ CPU TIME: 4337.624683 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 90
.. >>>>> [ RES MEM : 2.970299 GB ] [ VIRT MEM : 15.410057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.825339 s ] [ CPU TIME: 4343.219068 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) 0.1085985019803047
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.523826 0.652E-03 2.109073 0.379E-02 0.176725 0.167E-03 5.4355
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.176887364547123
-------
.. >>>>> [ RES MEM : 3.075069 GB ] [ VIRT MEM : 15.515770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.156332 s ] [ CPU TIME: 5138.893965 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 90
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.075180 GB ] [ VIRT MEM : 15.515770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.204483 s ] [ CPU TIME: 5145.056121 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3646226974697008
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.94992687
# PT2 -0.57433302 0.00021165
# rPT2 -0.48801018 0.00017984
#
# E+PT2 -263.52425989 0.00021165
# E+rPT2 -263.43793705 0.00017984
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.461058766493356E-002
E = -262.949926869898
Variance = 2.11017304399227 +/- 1.031681671256179E-003
PT norm = 0.420579795695327 +/- 5.993353126941190E-005
PT2 = -0.574333015900912 +/- 2.116512367178218E-004
rPT2 = -0.488010181094875 +/- 1.798398411722834E-004
E+PT2 = -263.524259885799 +/- 2.116512367178218E-004
E+rPT2 = -263.437937050993 +/- 1.798398411722834E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.05499719791
Vee = 296.153650745176
Vecp = 0.000000000000000E+000
T = 262.681126309352
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5330 -263.57078313
-0.5688 -263.57543293
-0.5966 -263.58172613
-0.6181 -263.58620603
-0.6335 -263.58932729
-0.6451 -263.59009602
-0.6521 -263.59183185
=========== ===================
* Number of unique alpha determinants 1843
* Number of unique beta determinants 1843
.. >>>>> [ RES MEM : 3.077675 GB ] [ VIRT MEM : 15.515770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.466056 s ] [ CPU TIME: 5178.440152 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) 0.2416060864925385E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9499268699 0.044611 0.271E-01
1 -263.0178590900 0.047194 0.768E-03
2 -263.0184276741 0.046013 0.215E-04
3 -263.0184567288 0.046161 0.705E-06
4 -263.0184578790 0.046151 0.231E-07
5 -263.0184579188 0.046154 0.756E-09
6 -263.0184579200 0.046154 0.219E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.085476 GB ] [ VIRT MEM : 15.525558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.576780 s ] [ CPU TIME: 5192.579331 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.083038 GB ] [ VIRT MEM : 15.520664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.577468 s ] [ CPU TIME: 5192.670724 s ] <<<<< ..
* Energy of state 1 -263.0184579200080
* S^2 of state 1 0.4615436549126222E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.083923 GB ] [ VIRT MEM : 15.521141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.827995 s ] [ CPU TIME: 5220.982987 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.083923 GB ] [ VIRT MEM : 15.521141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.873735 s ] [ CPU TIME: 5226.839279 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.0184579200080
.. >>>>> [ RES MEM : 3.085030 GB ] [ VIRT MEM : 15.521141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.915058 s ] [ CPU TIME: 5232.126538 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.081322 GB ] [ VIRT MEM : 15.517231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.958220 s ] [ CPU TIME: 5237.653001 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10738
* Number of fragmented tasks 498
* Number of threads for PT2 128
* Memory (Gb) 0.2068796485662460
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.514037 0.306E-03 1.943308 0.277E-03 0.141899 0.138E-03 5.0398
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.141773153123306
-------
.. >>>>> [ RES MEM : 3.308060 GB ] [ VIRT MEM : 15.751125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.152383 s ] [ CPU TIME: 5998.713518 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.308060 GB ] [ VIRT MEM : 15.751125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.194963 s ] [ CPU TIME: 6004.161509 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4456362209494127
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.01845792
# PT2 -0.49511061 0.00038703
# rPT2 -0.43363308 0.00033897
#
# E+PT2 -263.51356853 0.00038703
# E+rPT2 -263.45209100 0.00033897
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.615436549126222E-002
E = -263.018457920008
Variance = 1.94082754321350 +/- 1.714602130016590E-003
PT norm = 0.376527758768601 +/- 1.429486652032636E-004
PT2 = -0.495110606271238 +/- 3.870306401995905E-004
rPT2 = -0.433633077566126 +/- 3.389733233268562E-004
E+PT2 = -263.513568526279 +/- 3.870306401995905E-004
E+rPT2 = -263.452090997574 +/- 3.389733233268562E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.08022142900
Vee = 296.066919727012
Vecp = 0.000000000000000E+000
T = 262.724550508499
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4880 -263.56496239
-0.5330 -263.56731048
-0.5688 -263.57054183
-0.5966 -263.57491306
-0.6181 -263.57853903
-0.6335 -263.58131455
-0.6451 -263.58254211
=========== ===================
* Number of unique alpha determinants 3148
* Number of unique beta determinants 3148
.. >>>>> [ RES MEM : 3.310246 GB ] [ VIRT MEM : 15.747215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.717554 s ] [ CPU TIME: 6070.710304 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) 0.4535372927784920E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.0184579200 0.046154 0.270E-01
1 -263.0953648421 0.045506 0.575E-03
2 -263.0959231616 0.044951 0.168E-04
3 -263.0959499267 0.044954 0.768E-06
4 -263.0959511619 0.044940 0.271E-07
5 -263.0959512103 0.044940 0.748E-09
6 -263.0959512116 0.044940 0.218E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.324772 GB ] [ VIRT MEM : 15.773602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.941899 s ] [ CPU TIME: 6099.341800 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.322323 GB ] [ VIRT MEM : 15.768707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.942694 s ] [ CPU TIME: 6099.447925 s ] <<<<< ..
* Energy of state 1 -263.0959512116497
* S^2 of state 1 0.4494007845236335E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.323692 GB ] [ VIRT MEM : 15.769661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.877108 s ] [ CPU TIME: 6200.517290 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.323692 GB ] [ VIRT MEM : 15.769661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.922167 s ] [ CPU TIME: 6206.286973 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.0959512116497
.. >>>>> [ RES MEM : 3.325676 GB ] [ VIRT MEM : 15.766983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.965187 s ] [ CPU TIME: 6211.791671 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.321949 GB ] [ VIRT MEM : 15.763073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.008392 s ] [ CPU TIME: 6217.321515 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21966
* Number of fragmented tasks 743
* Number of threads for PT2 128
* Memory (Gb) 0.4033750280737877
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.509120 0.110E-02 1.741014 0.573E-02 0.109351 0.229E-03 7.1145
19 -263.508648 0.460E-03 1.734781 0.256E-02 0.109419 0.118E-03 8.5128
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.109436659489067
-------
.. >>>>> [ RES MEM : 3.785564 GB ] [ VIRT MEM : 16.210670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.716401 s ] [ CPU TIME: 7407.519786 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.785564 GB ] [ VIRT MEM : 16.210670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.778987 s ] [ CPU TIME: 7415.528963 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5337308099766208
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.09595121
# PT2 -0.41295795 0.00042198
# rPT2 -0.37222310 0.00038036
#
# E+PT2 -263.50890916 0.00042198
# E+rPT2 -263.46817431 0.00038036
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.494007845236335E-002
E = -263.095951211650
Variance = 1.73689157821062 +/- 2.616021298248414E-003
PT norm = 0.330812121133835 +/- 1.462933805136013E-004
PT2 = -0.412957947899162 +/- 4.219841665818610E-004
rPT2 = -0.372223095718995 +/- 3.803589533233910E-004
E+PT2 = -263.508909159549 +/- 4.219841665818610E-004
E+rPT2 = -263.468174307369 +/- 3.803589533233910E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.03139265585
Vee = 295.928289789969
Vecp = 0.000000000000000E+000
T = 262.736858380749
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4336 -263.56565975
-0.4880 -263.56537016
-0.5330 -263.56640734
-0.5688 -263.56835470
-0.5966 -263.57122991
-0.6181 -263.57387199
-0.6335 -263.57604381
=========== ===================
* Number of unique alpha determinants 5527
* Number of unique beta determinants 5528
.. >>>>> [ RES MEM : 3.788349 GB ] [ VIRT MEM : 16.210670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.477497 s ] [ CPU TIME: 7504.469310 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) 0.8653271570801735E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.0959512117 0.044940 0.259E-01
1 -263.1775345094 0.039897 0.579E-03
2 -263.1781323485 0.039229 0.176E-04
3 -263.1781600714 0.039230 0.500E-06
4 -263.1781609899 0.039203 0.185E-07
5 -263.1781610243 0.039198 0.732E-09
6 -263.1781610255 0.039198 0.276E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.817474 GB ] [ VIRT MEM : 16.264393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.952367 s ] [ CPU TIME: 7565.201524 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.807697 GB ] [ VIRT MEM : 16.242905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.954261 s ] [ CPU TIME: 7565.448155 s ] <<<<< ..
* Energy of state 1 -263.1781610255446
* S^2 of state 1 0.3919837973344330E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.788795 GB ] [ VIRT MEM : 16.223324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.086375 s ] [ CPU TIME: 7650.270915 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.789169 GB ] [ VIRT MEM : 16.223324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.137851 s ] [ CPU TIME: 7656.860744 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.1781610255446
.. >>>>> [ RES MEM : 3.792175 GB ] [ VIRT MEM : 16.227058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.184046 s ] [ CPU TIME: 7662.771085 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.788441 GB ] [ VIRT MEM : 16.223324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.227407 s ] [ CPU TIME: 7668.322181 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 58193
* Number of fragmented tasks 14017
* Number of threads for PT2 128
* Memory (Gb) 0.7963657870888710
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.508788 0.109E-02 1.505094 0.710E-02 0.080460 0.178E-03 8.1922
14 -263.510925 0.748E-03 1.520972 0.465E-02 0.080745 0.165E-03 9.2141
18 -263.510676 0.634E-03 1.519168 0.403E-02 0.080713 0.140E-03 10.6065
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.071310780970248E-002
-------
.. >>>>> [ RES MEM : 4.374561 GB ] [ VIRT MEM : 16.806103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.457013 s ] [ CPU TIME: 9174.146798 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.374561 GB ] [ VIRT MEM : 16.806103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.501929 s ] [ CPU TIME: 9179.897151 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6229255004513271
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.17816103
# PT2 -0.33251479 0.00063442
# rPT2 -0.30768091 0.00058704
#
# E+PT2 -263.51067582 0.00063442
# E+rPT2 -263.48584193 0.00058704
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.919837973344330E-002
E = -263.178161025545
Variance = 1.51916823559664 +/- 4.031287332083472E-003
PT norm = 0.284100524127821 +/- 2.472199056453686E-004
PT2 = -0.332514791756812 +/- 6.344243558719466E-004
rPT2 = -0.307680909349498 +/- 5.870423438813876E-004
E+PT2 = -263.510675817301 +/- 6.344243558719466E-004
E+rPT2 = -263.485841934894 +/- 5.870423438813876E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.09170710088
Vee = 295.839291327502
Vecp = 0.000000000000000E+000
T = 262.803961474358
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3722 -263.57006579
-0.4336 -263.56818408
-0.4880 -263.56726441
-0.5330 -263.56741913
-0.5688 -263.56840350
-0.5966 -263.57017271
-0.6181 -263.57195869
=========== ===================
* Number of unique alpha determinants 10257
* Number of unique beta determinants 10259
.. >>>>> [ RES MEM : 4.387577 GB ] [ VIRT MEM : 16.810013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.213216 s ] [ CPU TIME: 9270.586334 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) 0.1687384694814682
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.1781610255 0.039198 0.229E-01
1 -263.2582386828 0.028390 0.521E-03
2 -263.2588437541 0.027785 0.101E-04
3 -263.2588640678 0.027652 0.345E-06
4 -263.2588647706 0.027629 0.122E-07
5 -263.2588647949 0.027627 0.470E-09
6 -263.2588647958 0.027626 0.189E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.454708 GB ] [ VIRT MEM : 16.917446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.416299 s ] [ CPU TIME: 9424.370987 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.425529 GB ] [ VIRT MEM : 16.852985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.420492 s ] [ CPU TIME: 9424.909009 s ] <<<<< ..
* Energy of state 1 -263.2588647957735
* S^2 of state 1 0.2762641672305636E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.386757 GB ] [ VIRT MEM : 16.811932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.074872 s ] [ CPU TIME: 9490.466130 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.384838 GB ] [ VIRT MEM : 16.810013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.136463 s ] [ CPU TIME: 9498.349558 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.2588647957735
.. >>>>> [ RES MEM : 4.398869 GB ] [ VIRT MEM : 16.823536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.190172 s ] [ CPU TIME: 9505.223955 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.398869 GB ] [ VIRT MEM : 16.823536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.233387 s ] [ CPU TIME: 9510.754331 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 137760
* Number of fragmented tasks 23465
* Number of threads for PT2 128
* Memory (Gb) 1.582347305119038
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.515588 0.247E-02 1.285652 0.117E-01 0.056570 0.720E-03 9.2605
6 -263.514760 0.140E-02 1.278512 0.917E-02 0.056500 0.315E-03 10.2677
7 -263.514437 0.122E-02 1.276157 0.807E-02 0.056446 0.270E-03 11.9455
8 -263.514567 0.106E-02 1.275268 0.700E-02 0.056530 0.248E-03 13.4070
9 -263.514919 0.101E-02 1.277590 0.639E-02 0.056591 0.233E-03 14.8544
11 -263.515326 0.869E-03 1.279008 0.523E-02 0.056698 0.207E-03 16.7202
12 -263.515257 0.795E-03 1.277964 0.488E-02 0.056706 0.189E-03 18.0911
13 -263.515336 0.734E-03 1.277090 0.457E-02 0.056762 0.182E-03 19.5569
14 -263.515377 0.680E-03 1.277197 0.422E-02 0.056773 0.169E-03 20.7557
15 -263.515212 0.654E-03 1.276343 0.402E-02 0.056743 0.160E-03 22.2185
17 -263.515520 0.622E-03 1.278036 0.376E-02 0.056804 0.149E-03 23.4725
18 -263.515241 0.600E-03 1.277375 0.359E-02 0.056712 0.143E-03 24.9237
19 -263.515266 0.568E-03 1.277146 0.340E-02 0.056732 0.137E-03 26.2117
20 -263.515196 0.543E-03 1.276147 0.338E-02 0.056742 0.130E-03 27.5620
22 -263.514969 0.525E-03 1.275598 0.315E-02 0.056666 0.130E-03 29.2067
23 -263.514865 0.512E-03 1.274936 0.308E-02 0.056655 0.124E-03 30.2640
24 -263.514742 0.506E-03 1.274296 0.302E-02 0.056628 0.122E-03 31.4011
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.662834451073220E-002
-------
.. >>>>> [ RES MEM : 5.497677 GB ] [ VIRT MEM : 17.935429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.223542 s ] [ CPU TIME: 13649.221924 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.497677 GB ] [ VIRT MEM : 17.935429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.301224 s ] [ CPU TIME: 13659.242715 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7086415299517577
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.25886480
# PT2 -0.25587757 0.00050568
# rPT2 -0.24216421 0.00047857
#
# E+PT2 -263.51474237 0.00050568
# E+rPT2 -263.50102901 0.00047857
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.762641672305636E-002
E = -263.258864795773
Variance = 1.27429624585382 +/- 3.017745024241801E-003
PT norm = 0.237967108043805 +/- 2.561088871462396E-004
PT2 = -0.255877571407901 +/- 5.056750579887875E-004
rPT2 = -0.242164212929934 +/- 4.785741936753915E-004
E+PT2 = -263.514742367181 +/- 5.056750579887875E-004
E+rPT2 = -263.501029008703 +/- 4.785741936753915E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.15313851718
Vee = 295.753265395132
Vecp = 0.000000000000000E+000
T = 262.870715052794
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3077 -263.55716380
-0.3722 -263.56264145
-0.4336 -263.56400505
-0.4880 -263.56446232
-0.5330 -263.56504860
-0.5688 -263.56598667
-0.5966 -263.56738568
=========== ===================
* Number of unique alpha determinants 20359
* Number of unique beta determinants 20357
.. >>>>> [ RES MEM : 5.512920 GB ] [ VIRT MEM : 17.936489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.113847 s ] [ CPU TIME: 13861.803030 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) 0.3364987969398499
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2588647958 0.027626 0.172E-01
1 -263.3258849258 0.014776 0.484E-03
2 -263.3264350380 0.014286 0.798E-05
3 -263.3264524931 0.014192 0.336E-06
4 -263.3264531961 0.014177 0.153E-07
5 -263.3264532268 0.014176 0.606E-09
6 -263.3264532280 0.014176 0.241E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.640808 GB ] [ VIRT MEM : 18.151344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.322333 s ] [ CPU TIME: 14567.622522 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.504154 GB ] [ VIRT MEM : 17.936489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.336560 s ] [ CPU TIME: 14569.459136 s ] <<<<< ..
* Energy of state 1 -263.3264532280466
* S^2 of state 1 0.1417590080643266E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.441994 GB ] [ VIRT MEM : 17.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.965527 s ] [ CPU TIME: 14692.103346 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.441994 GB ] [ VIRT MEM : 17.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.045249 s ] [ CPU TIME: 14702.306396 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3264532280466
.. >>>>> [ RES MEM : 5.465065 GB ] [ VIRT MEM : 17.895412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.118502 s ] [ CPU TIME: 14711.683313 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.465065 GB ] [ VIRT MEM : 17.895412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.161519 s ] [ CPU TIME: 14717.186360 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 294095
* Number of fragmented tasks 35380
* Number of threads for PT2 128
* Memory (Gb) 3.154310341179371
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.521448 0.207E-02 1.060762 0.109E-01 0.039274 0.496E-03 9.2771
15 -263.522102 0.109E-02 1.061117 0.705E-02 0.039555 0.221E-03 10.3555
18 -263.522016 0.107E-02 1.060591 0.678E-02 0.039541 0.212E-03 11.9776
20 -263.522211 0.969E-03 1.061970 0.614E-02 0.039570 0.193E-03 12.9954
23 -263.522327 0.889E-03 1.063474 0.572E-02 0.039563 0.176E-03 14.7150
24 -263.522285 0.852E-03 1.063032 0.549E-02 0.039556 0.169E-03 16.4519
28 -263.522219 0.770E-03 1.062705 0.492E-02 0.039532 0.147E-03 17.7758
31 -263.521966 0.714E-03 1.060802 0.475E-02 0.039499 0.135E-03 18.8796
33 -263.522078 0.685E-03 1.060990 0.450E-02 0.039535 0.132E-03 20.0899
34 -263.522051 0.665E-03 1.061209 0.437E-02 0.039520 0.128E-03 21.0943
36 -263.521856 0.643E-03 1.059613 0.430E-02 0.039500 0.122E-03 22.1478
39 -263.521744 0.589E-03 1.059673 0.392E-02 0.039451 0.112E-03 23.8244
44 -263.522043 0.543E-03 1.061761 0.363E-02 0.039492 0.102E-03 24.9578
45 -263.522058 0.531E-03 1.061836 0.355E-02 0.039495 0.998E-04 27.1824
52 -263.522410 0.476E-03 1.063644 0.313E-02 0.039574 0.940E-04 28.8373
58 -263.522324 0.436E-03 1.062611 0.286E-02 0.039570 0.869E-04 30.0513
61 -263.522490 0.387E-03 1.063311 0.270E-02 0.039606 0.716E-04 31.1372
63 -263.522554 0.392E-03 1.063476 0.268E-02 0.039622 0.726E-04 32.1610
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.962135775827381E-002
-------
.. >>>>> [ RES MEM : 6.483738 GB ] [ VIRT MEM : 19.122925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.348918 s ] [ CPU TIME: 18936.412449 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.483845 GB ] [ VIRT MEM : 19.122925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.412554 s ] [ CPU TIME: 18944.556036 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7767713944657467
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.32645323
# PT2 -0.19616401 0.00037555
# rPT2 -0.18868793 0.00036124
#
# E+PT2 -263.52261723 0.00037555
# E+rPT2 -263.51514116 0.00036124
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.417590080643266E-002
E = -263.326453228047
Variance = 1.06425327395887 +/- 2.598398662671407E-003
PT norm = 0.199051143574393 +/- 1.748816954791155E-004
PT2 = -0.196164005347449 +/- 3.755480936495541E-004
rPT2 = -0.188687933239883 +/- 3.612354544729103E-004
E+PT2 = -263.522617233394 +/- 3.755480936495541E-004
E+rPT2 = -263.515141161286 +/- 3.612354544729103E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.21355265553
Vee = 295.691660047038
Vecp = 0.000000000000000E+000
T = 262.925146106962
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2422 -263.56493507
-0.3077 -263.56115476
-0.3722 -263.56288170
-0.4336 -263.56364876
-0.4880 -263.56400828
-0.5330 -263.56446247
-0.5688 -263.56516655
=========== ===================
* Number of unique alpha determinants 44185
* Number of unique beta determinants 44183
.. >>>>> [ RES MEM : 4.799679 GB ] [ VIRT MEM : 17.212109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.632110 s ] [ CPU TIME: 19204.368182 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) 0.6910520866513252
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3264532280 0.014176 0.994E-02
1 -263.3680853013 0.004240 0.195E-03
2 -263.3683881516 0.004076 0.338E-05
3 -263.3683967316 0.004050 0.138E-06
4 -263.3683970406 0.004046 0.627E-08
5 -263.3683970551 0.004045 0.313E-09
6 -263.3683970558 0.004045 0.138E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.955143 GB ] [ VIRT MEM : 17.524410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.980382 s ] [ CPU TIME: 20359.029363 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.681770 GB ] [ VIRT MEM : 17.094711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.003688 s ] [ CPU TIME: 20362.003266 s ] <<<<< ..
* Energy of state 1 -263.3683970557644
* S^2 of state 1 0.4044825179753030E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.673267 GB ] [ VIRT MEM : 17.088825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.859531 s ] [ CPU TIME: 20494.412066 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.674431 GB ] [ VIRT MEM : 17.083927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.973060 s ] [ CPU TIME: 20508.942096 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.3683970557644
.. >>>>> [ RES MEM : 4.712387 GB ] [ VIRT MEM : 17.117138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.081991 s ] [ CPU TIME: 20522.883501 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.712387 GB ] [ VIRT MEM : 17.117138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.125698 s ] [ CPU TIME: 20528.479814 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 569236
* Number of fragmented tasks 45584
* Number of threads for PT2 128
* Memory (Gb) 6.298236413300037
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.524145 0.162E-02 0.904913 0.153E-01 0.029172 0.164E-03 9.3559
6 -263.526047 0.125E-02 0.910932 0.740E-02 0.029688 0.299E-03 11.3541
7 -263.526510 0.115E-02 0.914493 0.723E-02 0.029758 0.261E-03 13.0223
8 -263.526695 0.101E-02 0.914462 0.622E-02 0.029824 0.235E-03 14.6497
9 -263.526727 0.835E-03 0.914581 0.533E-02 0.029832 0.193E-03 16.7504
11 -263.527074 0.108E-02 0.916915 0.704E-02 0.029895 0.226E-03 18.6077
12 -263.527816 0.125E-02 0.920559 0.742E-02 0.030051 0.261E-03 20.0648
13 -263.527808 0.114E-02 0.920795 0.681E-02 0.030041 0.240E-03 21.5160
14 -263.528148 0.111E-02 0.923817 0.701E-02 0.030075 0.224E-03 23.0969
15 -263.527993 0.105E-02 0.921817 0.683E-02 0.030087 0.209E-03 24.2365
17 -263.527919 0.932E-03 0.921077 0.603E-02 0.030073 0.187E-03 25.7404
18 -263.527870 0.879E-03 0.920076 0.577E-02 0.030089 0.177E-03 27.2660
19 -263.527821 0.833E-03 0.919506 0.548E-02 0.030085 0.167E-03 28.7913
20 -263.527965 0.786E-03 0.922226 0.564E-02 0.030055 0.154E-03 30.4345
22 -263.527620 0.752E-03 0.919437 0.556E-02 0.030002 0.152E-03 34.1874
25 -263.527609 0.674E-03 0.918029 0.518E-02 0.030043 0.136E-03 36.0793
27 -263.527446 0.646E-03 0.917606 0.484E-02 0.029998 0.131E-03 38.6699
28 -263.527443 0.623E-03 0.918011 0.468E-02 0.029983 0.127E-03 41.7815
31 -263.527511 0.671E-03 0.917838 0.488E-02 0.030021 0.130E-03 43.2131
32 -263.527435 0.637E-03 0.918166 0.480E-02 0.029982 0.118E-03 45.3583
34 -263.527474 0.600E-03 0.919498 0.465E-02 0.029951 0.113E-03 47.2410
36 -263.527407 0.569E-03 0.918899 0.443E-02 0.029941 0.107E-03 48.9239
37 -263.527542 0.570E-03 0.919135 0.431E-02 0.029980 0.111E-03 50.9159
40 -263.527590 0.615E-03 0.919120 0.445E-02 0.029996 0.119E-03 52.1640
41 -263.527660 0.604E-03 0.919517 0.436E-02 0.030007 0.116E-03 53.9645
42 -263.527630 0.590E-03 0.919251 0.426E-02 0.030002 0.114E-03 55.3689
43 -263.527664 0.577E-03 0.919728 0.419E-02 0.030005 0.111E-03 56.6588
45 -263.527749 0.558E-03 0.920306 0.405E-02 0.030024 0.106E-03 58.9922
47 -263.527616 0.545E-03 0.919520 0.393E-02 0.030002 0.102E-03 61.0791
50 -263.527696 0.560E-03 0.919689 0.400E-02 0.030028 0.105E-03 63.4879
52 -263.527760 0.542E-03 0.919804 0.385E-02 0.030046 0.102E-03 66.5638
55 -263.527679 0.471E-03 0.919561 0.349E-02 0.030024 0.864E-04 67.7239
58 -263.527635 0.449E-03 0.919235 0.332E-02 0.030017 0.842E-04 69.0372
60 -263.527683 0.436E-03 0.919483 0.322E-02 0.030022 0.814E-04 71.1884
62 -263.527807 0.431E-03 0.920609 0.325E-02 0.030034 0.797E-04 72.6680
67 -263.527865 0.426E-03 0.921948 0.326E-02 0.030014 0.752E-04 74.3676
69 -263.527746 0.423E-03 0.921438 0.318E-02 0.029985 0.758E-04 78.2048
74 -263.527695 0.414E-03 0.920935 0.309E-02 0.029975 0.739E-04 79.9210
77 -263.527687 0.399E-03 0.920666 0.299E-02 0.029979 0.718E-04 82.3377
79 -263.527563 0.401E-03 0.920243 0.297E-02 0.029943 0.712E-04 83.5808
80 -263.527514 0.399E-03 0.919929 0.295E-02 0.029934 0.709E-04 85.4328
84 -263.527521 0.393E-03 0.919983 0.285E-02 0.029933 0.715E-04 88.3475
87 -263.527526 0.385E-03 0.920398 0.279E-02 0.029925 0.703E-04 90.1295
90 -263.527607 0.379E-03 0.921314 0.276E-02 0.029928 0.690E-04 91.3448
92 -263.527597 0.346E-03 0.921190 0.264E-02 0.029929 0.606E-04 94.6879
97 -263.527589 0.332E-03 0.921067 0.257E-02 0.029930 0.578E-04 96.8325
98 -263.527568 0.329E-03 0.920911 0.255E-02 0.029927 0.573E-04 98.7907
103 -263.527550 0.317E-03 0.920828 0.249E-02 0.029922 0.548E-04 101.5161
104 -263.527567 0.314E-03 0.921005 0.247E-02 0.029924 0.543E-04 102.5282
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.994494352425400E-002
-------
.. >>>>> [ RES MEM : 5.131569 GB ] [ VIRT MEM : 17.651752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 298.191137 s ] [ CPU TIME: 33853.900561 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.131569 GB ] [ VIRT MEM : 17.651752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 298.262215 s ] [ CPU TIME: 33863.000283 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8187619262908589
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.36839706
# PT2 -0.15925273 0.00029731
# rPT2 -0.15462257 0.00028867
#
# E+PT2 -263.52764979 0.00029731
# E+rPT2 -263.52301963 0.00028867
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.044825179753030E-003
E = -263.368397055764
Variance = 0.921534670391923 +/- 2.386656463629472E-003
PT norm = 0.173046073414724 +/- 1.470303650584520E-004
PT2 = -0.159252734244144 +/- 2.973133186232838E-004
rPT2 = -0.154622570114491 +/- 2.886691376006376E-004
E+PT2 = -263.527649790009 +/- 2.973133186232838E-004
E+rPT2 = -263.523019625879 +/- 2.886691376006376E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.26487313197
Vee = 295.660900602096
Vecp = 0.000000000000000E+000
T = 262.965282200628
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1887 -263.55877995
-0.2422 -263.56230746
-0.3077 -263.56095179
-0.3722 -263.56218338
-0.4336 -263.56286931
-0.4880 -263.56325192
-0.5330 -263.56367669
=========== ===================
* Number of unique alpha determinants 86037
* Number of unique beta determinants 86035
.. >>>>> [ RES MEM : 4.963367 GB ] [ VIRT MEM : 17.286289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 303.023490 s ] [ CPU TIME: 34357.359449 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) 1.369714848697186
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3683970558 0.004045 0.400E-02
1 -263.3846738545 0.002083 0.196E-03
2 -263.3850319692 0.002154 0.146E-04
3 -263.3850728895 0.002259 0.124E-05
4 -263.3850758599 0.002281 0.747E-07
5 -263.3850760461 0.002282 0.713E-08
6 -263.3850760604 0.002283 0.489E-09
7 -263.3850760616 0.002283 0.429E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.554096 GB ] [ VIRT MEM : 18.143562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.271463 s ] [ CPU TIME: 36732.976083 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.977917 GB ] [ VIRT MEM : 17.284176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.316478 s ] [ CPU TIME: 36738.737476 s ] <<<<< ..
* Energy of state 1 -263.3850760615801
* S^2 of state 1 0.2282800984390128E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.980656 GB ] [ VIRT MEM : 17.284176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.173970 s ] [ CPU TIME: 36929.289081 s ] <<<<< ..
* Number of generators 655359
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.970989 GB ] [ VIRT MEM : 17.262688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.444495 s ] [ CPU TIME: 36953.671682 s ] <<<<< ..
* Number of selectors 655359
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.3850760615801
.. >>>>> [ RES MEM : 5.081184 GB ] [ VIRT MEM : 17.368130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.649296 s ] [ CPU TIME: 36979.882295 s ] <<<<< ..
* Number of generators 655359
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.081184 GB ] [ VIRT MEM : 17.368130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.695037 s ] [ CPU TIME: 36985.734620 s ] <<<<< ..
* Number of selectors 655359
* pt2_n_tasks_max 66
* Number of tasks 1131770
* Number of fragmented tasks 50261
* Number of threads for PT2 128
* Memory (Gb) 12.58615484062582
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.528403 0.216E-02 0.849583 0.112E-01 0.026076 0.446E-03 23.3827
4 -263.528713 0.151E-02 0.851716 0.797E-02 0.026119 0.306E-03 29.0267
5 -263.529368 0.134E-02 0.857518 0.865E-02 0.026198 0.247E-03 49.7357
8 -263.530497 0.128E-02 0.867634 0.860E-02 0.026279 0.230E-03 52.9966
9 -263.530712 0.124E-02 0.871005 0.884E-02 0.026271 0.210E-03 58.7712
10 -263.530586 0.111E-02 0.871700 0.791E-02 0.026215 0.196E-03 65.1911
11 -263.530300 0.104E-02 0.869231 0.757E-02 0.026183 0.180E-03 66.3705
12 -263.530437 0.960E-03 0.869861 0.692E-02 0.026214 0.167E-03 70.8871
13 -263.530326 0.889E-03 0.868970 0.642E-02 0.026195 0.154E-03 76.0530
14 -263.530427 0.828E-03 0.869282 0.594E-02 0.026219 0.145E-03 82.4548
15 -263.530183 0.809E-03 0.866667 0.613E-02 0.026205 0.135E-03 88.3533
17 -263.530155 0.791E-03 0.866613 0.603E-02 0.026193 0.130E-03 91.7468
18 -263.530003 0.761E-03 0.865201 0.586E-02 0.026176 0.124E-03 99.2292
19 -263.530064 0.752E-03 0.865592 0.566E-02 0.026181 0.124E-03 102.1706
20 -263.530136 0.716E-03 0.865930 0.537E-02 0.026196 0.118E-03 108.2222
21 -263.530045 0.687E-03 0.864642 0.527E-02 0.026201 0.113E-03 110.6283
22 -263.530129 0.660E-03 0.865144 0.505E-02 0.026213 0.108E-03 115.0498
23 -263.530186 0.633E-03 0.864930 0.483E-02 0.026238 0.106E-03 118.0056
24 -263.530293 0.615E-03 0.866348 0.484E-02 0.026234 0.102E-03 125.1799
25 -263.530085 0.626E-03 0.864503 0.500E-02 0.026213 0.999E-04 128.5669
26 -263.529896 0.631E-03 0.863151 0.499E-02 0.026187 0.995E-04 133.6978
27 -263.530068 0.631E-03 0.864057 0.489E-02 0.026216 0.100E-03 135.2143
28 -263.530070 0.608E-03 0.863971 0.471E-02 0.026216 0.964E-04 141.7637
29 -263.530154 0.592E-03 0.864743 0.461E-02 0.026224 0.934E-04 147.5725
30 -263.530409 0.562E-03 0.866112 0.438E-02 0.026280 0.890E-04 151.3669
31 -263.530349 0.547E-03 0.865847 0.425E-02 0.026268 0.870E-04 157.5497
32 -263.530404 0.532E-03 0.866119 0.412E-02 0.026280 0.852E-04 161.0429
33 -263.530511 0.527E-03 0.866796 0.405E-02 0.026294 0.837E-04 164.6323
34 -263.530474 0.513E-03 0.866452 0.394E-02 0.026292 0.813E-04 169.7552
35 -263.530582 0.509E-03 0.867213 0.390E-02 0.026309 0.808E-04 173.6519
36 -263.530644 0.499E-03 0.867474 0.380E-02 0.026323 0.798E-04 179.9782
38 -263.530604 0.474E-03 0.867144 0.363E-02 0.026315 0.758E-04 184.0294
39 -263.530763 0.496E-03 0.867880 0.370E-02 0.026351 0.773E-04 187.5708
40 -263.530696 0.488E-03 0.867288 0.366E-02 0.026343 0.757E-04 190.7874
41 -263.530687 0.476E-03 0.867521 0.357E-02 0.026335 0.742E-04 195.4158
42 -263.530615 0.470E-03 0.866812 0.356E-02 0.026333 0.725E-04 202.7898
43 -263.530593 0.459E-03 0.866846 0.348E-02 0.026325 0.712E-04 206.3765
44 -263.530604 0.449E-03 0.866706 0.340E-02 0.026333 0.699E-04 208.9116
45 -263.530644 0.440E-03 0.867118 0.335E-02 0.026337 0.685E-04 212.4428
46 -263.530536 0.444E-03 0.866352 0.336E-02 0.026321 0.690E-04 218.4525
47 -263.530621 0.443E-03 0.866617 0.330E-02 0.026340 0.702E-04 219.9326
48 -263.530778 0.495E-03 0.867783 0.366E-02 0.026366 0.776E-04 223.1872
49 -263.530851 0.491E-03 0.868638 0.369E-02 0.026375 0.765E-04 225.8595
50 -263.530882 0.482E-03 0.868878 0.362E-02 0.026380 0.751E-04 230.0386
51 -263.530879 0.472E-03 0.868714 0.355E-02 0.026385 0.738E-04 235.8360
52 -263.530959 0.470E-03 0.869612 0.360E-02 0.026388 0.724E-04 237.8010
53 -263.531024 0.465E-03 0.869830 0.354E-02 0.026402 0.724E-04 239.9995
54 -263.531044 0.457E-03 0.869944 0.347E-02 0.026405 0.711E-04 245.7416
55 -263.531113 0.454E-03 0.870610 0.347E-02 0.026413 0.703E-04 248.9765
57 -263.531172 0.443E-03 0.871368 0.340E-02 0.026416 0.686E-04 250.0716
58 -263.531184 0.435E-03 0.871243 0.334E-02 0.026422 0.676E-04 255.8818
60 -263.531238 0.423E-03 0.871830 0.328E-02 0.026425 0.654E-04 259.3071
62 -263.531174 0.408E-03 0.871411 0.320E-02 0.026412 0.633E-04 263.9483
63 -263.531222 0.404E-03 0.872045 0.321E-02 0.026410 0.624E-04 268.8666
64 -263.531301 0.406E-03 0.872623 0.322E-02 0.026422 0.625E-04 270.5810
65 -263.531185 0.416E-03 0.871854 0.326E-02 0.026404 0.640E-04 274.5741
68 -263.531247 0.408E-03 0.872271 0.322E-02 0.026418 0.625E-04 279.6817
69 -263.531289 0.405E-03 0.872614 0.319E-02 0.026422 0.618E-04 282.3703
71 -263.531334 0.379E-03 0.872832 0.307E-02 0.026429 0.557E-04 287.5791
73 -263.531430 0.376E-03 0.873480 0.303E-02 0.026443 0.552E-04 289.0862
74 -263.531392 0.373E-03 0.873075 0.302E-02 0.026442 0.544E-04 295.7264
76 -263.531438 0.374E-03 0.873416 0.305E-02 0.026448 0.536E-04 299.7189
77 -263.531479 0.371E-03 0.873744 0.302E-02 0.026454 0.532E-04 304.5764
78 -263.531434 0.369E-03 0.873251 0.303E-02 0.026451 0.526E-04 309.0033
80 -263.531452 0.360E-03 0.873543 0.296E-02 0.026449 0.513E-04 314.7316
82 -263.531402 0.354E-03 0.873219 0.291E-02 0.026443 0.504E-04 320.1467
84 -263.531380 0.349E-03 0.872838 0.286E-02 0.026444 0.497E-04 324.0101
85 -263.531372 0.345E-03 0.872771 0.283E-02 0.026442 0.492E-04 326.5142
86 -263.531317 0.351E-03 0.872476 0.283E-02 0.026428 0.508E-04 330.4891
87 -263.531355 0.349E-03 0.872714 0.281E-02 0.026435 0.507E-04 334.8131
88 -263.531315 0.347E-03 0.872442 0.279E-02 0.026430 0.503E-04 336.0893
89 -263.531322 0.343E-03 0.872620 0.277E-02 0.026428 0.498E-04 339.9186
91 -263.531303 0.337E-03 0.872319 0.271E-02 0.026431 0.493E-04 345.4879
92 -263.531364 0.339E-03 0.872644 0.270E-02 0.026442 0.501E-04 348.0966
93 -263.531373 0.335E-03 0.872699 0.267E-02 0.026444 0.496E-04 352.0280
94 -263.531341 0.333E-03 0.872377 0.266E-02 0.026443 0.491E-04 353.7534
96 -263.531354 0.328E-03 0.872558 0.262E-02 0.026443 0.483E-04 356.5772
97 -263.531346 0.325E-03 0.872346 0.260E-02 0.026446 0.479E-04 360.3938
99 -263.531396 0.327E-03 0.872858 0.263E-02 0.026447 0.479E-04 361.4140
100 -263.531369 0.325E-03 0.872654 0.261E-02 0.026444 0.475E-04 365.0720
102 -263.531250 0.330E-03 0.872098 0.262E-02 0.026418 0.486E-04 366.5576
103 -263.531203 0.330E-03 0.871746 0.262E-02 0.026411 0.486E-04 370.8323
104 -263.531209 0.327E-03 0.871898 0.260E-02 0.026410 0.482E-04 374.8199
105 -263.531238 0.325E-03 0.872103 0.258E-02 0.026414 0.479E-04 379.8955
107 -263.531270 0.324E-03 0.872448 0.257E-02 0.026416 0.476E-04 382.1044
108 -263.531277 0.321E-03 0.872616 0.255E-02 0.026415 0.472E-04 385.7616
111 -263.531278 0.315E-03 0.872622 0.251E-02 0.026415 0.461E-04 390.9751
113 -263.531360 0.314E-03 0.872950 0.247E-02 0.026434 0.472E-04 394.8687
114 -263.531388 0.313E-03 0.873183 0.246E-02 0.026437 0.469E-04 399.0197
115 -263.531411 0.311E-03 0.873399 0.245E-02 0.026439 0.465E-04 401.7804
116 -263.531407 0.308E-03 0.873524 0.243E-02 0.026436 0.462E-04 403.9511
118 -263.531375 0.314E-03 0.873495 0.249E-02 0.026425 0.461E-04 406.1726
120 -263.531383 0.309E-03 0.873390 0.245E-02 0.026430 0.455E-04 411.9086
121 -263.531390 0.307E-03 0.873470 0.243E-02 0.026430 0.451E-04 414.4931
123 -263.531389 0.302E-03 0.873592 0.240E-02 0.026429 0.444E-04 418.9771
124 -263.531391 0.300E-03 0.873555 0.238E-02 0.026431 0.441E-04 423.4773
125 -263.531379 0.298E-03 0.873447 0.237E-02 0.026429 0.438E-04 427.1381
126 -263.531381 0.295E-03 0.873533 0.235E-02 0.026428 0.434E-04 431.2539
127 -263.531446 0.300E-03 0.874038 0.239E-02 0.026437 0.440E-04 432.3530
128 -263.531419 0.299E-03 0.873801 0.238E-02 0.026433 0.438E-04 436.2276
129 -263.531443 0.298E-03 0.874052 0.237E-02 0.026434 0.434E-04 441.6324
132 -263.531461 0.293E-03 0.874069 0.235E-02 0.026438 0.427E-04 443.0828
134 -263.531371 0.284E-03 0.873548 0.227E-02 0.026422 0.415E-04 444.3678
135 -263.531354 0.282E-03 0.873308 0.227E-02 0.026423 0.412E-04 446.7909
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.642580207122635E-002
-------
.. >>>>> [ RES MEM : 4.085590 GB ] [ VIRT MEM : 16.577106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 783.781928 s ] [ CPU TIME: 94266.502660 s ] <<<<< ..
* Number of generators 655359
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.085590 GB ] [ VIRT MEM : 16.577106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 783.863449 s ] [ CPU TIME: 94276.934836 s ] <<<<< ..
* Number of selectors 655359
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8338150337179020
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38507606
# PT2 -0.14631157 0.00028225
# rPT2 -0.14254471 0.00027498
#
# E+PT2 -263.53138763 0.00028225
# E+rPT2 -263.52762077 0.00027498
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.282800984390128E-003
E = -263.385076061580
Variance = 0.873606561634677 +/- 2.271876119417875E-003
PT norm = 0.162560149087119 +/- 1.261058875130206E-004
PT2 = -0.146311568626239 +/- 2.822495413773303E-004
rPT2 = -0.142544710324893 +/- 2.749828977484573E-004
E+PT2 = -263.531387630206 +/- 2.822495413773303E-004
E+rPT2 = -263.527620771905 +/- 2.749828977484573E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.27686634991
Vee = 295.637126103249
Vecp = 0.000000000000000E+000
T = 262.984370911596
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1546 -263.58192419
-0.1887 -263.56434430
-0.2422 -263.56416938
-0.3077 -263.56240844
-0.3722 -263.56303008
-0.4336 -263.56342725
-0.4880 -263.56365997
=========== ===================
* Number of unique alpha determinants 139093
* Number of unique beta determinants 139087
.. >>>>> [ RES MEM : 3.730217 GB ] [ VIRT MEM : 16.069904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 791.367790 s ] [ CPU TIME: 95093.722028 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) 2.566171042621136
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3850760616 0.002283 0.218E-02
1 -263.3941647355 0.002721 0.194E-03
2 -263.3945339686 0.002888 0.219E-04
3 -263.3946000751 0.003016 0.261E-05
4 -263.3946062882 0.003052 0.232E-06
5 -263.3946068750 0.003058 0.289E-07
6 -263.3946069484 0.003060 0.353E-08
7 -263.3946069571 0.003061 0.355E-09
8 -263.3946069579 0.003061 0.318E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.192211 GB ] [ VIRT MEM : 18.047386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 831.533301 s ] [ CPU TIME: 99893.652824 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.981239 GB ] [ VIRT MEM : 16.328625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 831.650031 s ] [ CPU TIME: 99908.589174 s ] <<<<< ..
* Energy of state 1 -263.3946069579499
* S^2 of state 1 0.3061329175894239E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.703609 GB ] [ VIRT MEM : 16.043434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 839.398565 s ] [ CPU TIME: 100070.976476 s ] <<<<< ..
* Number of generators 1310712
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.549755 GB ] [ VIRT MEM : 15.783852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 839.913475 s ] [ CPU TIME: 100132.555456 s ] <<<<< ..
* Number of selectors 1310712
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.3946069579499
.. >>>>> [ RES MEM : 3.744911 GB ] [ VIRT MEM : 15.962406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 840.315887 s ] [ CPU TIME: 100184.059787 s ] <<<<< ..
* Number of generators 1310712
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.754784 GB ] [ VIRT MEM : 15.973152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 840.378488 s ] [ CPU TIME: 100192.073006 s ] <<<<< ..
* Number of selectors 1310712
* pt2_n_tasks_max 132
* Number of tasks 2114665
* Number of fragmented tasks 53860
* Number of threads for PT2 128
* Memory (Gb) 25.16199152261019
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.532975 0.276E-02 0.840555 0.258E-01 0.024472 0.269E-03 93.9781
4 -263.533874 0.210E-02 0.850227 0.203E-01 0.024511 0.185E-03 120.1965
5 -263.533992 0.159E-02 0.852196 0.154E-01 0.024469 0.149E-03 142.2685
6 -263.534968 0.164E-02 0.857710 0.137E-01 0.024631 0.209E-03 166.7066
7 -263.534723 0.140E-02 0.856935 0.115E-01 0.024578 0.184E-03 190.7686
8 -263.534196 0.132E-02 0.851457 0.114E-01 0.024548 0.161E-03 214.7479
9 -263.534113 0.116E-02 0.850405 0.101E-01 0.024542 0.142E-03 240.8140
10 -263.534131 0.104E-02 0.849978 0.897E-02 0.024558 0.127E-03 249.9005
11 -263.534275 0.958E-03 0.850892 0.818E-02 0.024604 0.123E-03 267.0750
12 -263.534758 0.100E-02 0.855329 0.872E-02 0.024645 0.120E-03 294.5434
13 -263.535033 0.963E-03 0.856660 0.812E-02 0.024707 0.127E-03 311.7696
14 -263.535102 0.893E-03 0.856660 0.751E-02 0.024724 0.119E-03 334.0918
15 -263.534675 0.937E-03 0.853517 0.768E-02 0.024659 0.129E-03 357.9089
17 -263.534606 0.847E-03 0.853897 0.684E-02 0.024632 0.118E-03 375.5446
18 -263.534490 0.806E-03 0.853177 0.649E-02 0.024614 0.113E-03 396.0067
19 -263.534226 0.807E-03 0.851795 0.629E-02 0.024561 0.119E-03 419.4487
20 -263.534659 0.882E-03 0.854380 0.651E-02 0.024634 0.135E-03 444.9993
21 -263.534626 0.858E-03 0.853958 0.630E-02 0.024634 0.133E-03 450.3004
22 -263.534710 0.822E-03 0.855247 0.614E-02 0.024635 0.127E-03 469.4689
23 -263.534490 0.816E-03 0.853888 0.603E-02 0.024595 0.128E-03 482.0003
24 -263.534534 0.782E-03 0.854155 0.577E-02 0.024603 0.123E-03 501.1703
25 -263.534467 0.753E-03 0.852898 0.568E-02 0.024612 0.118E-03 516.8404
26 -263.534223 0.764E-03 0.851650 0.560E-02 0.024564 0.123E-03 528.9262
27 -263.534138 0.739E-03 0.850808 0.545E-02 0.024557 0.119E-03 548.6341
28 -263.534179 0.713E-03 0.851077 0.526E-02 0.024558 0.114E-03 571.4052
29 -263.534334 0.706E-03 0.851966 0.515E-02 0.024593 0.116E-03 592.1100
30 -263.534104 0.720E-03 0.850610 0.516E-02 0.024553 0.119E-03 613.8285
31 -263.533874 0.734E-03 0.849174 0.519E-02 0.024516 0.121E-03 630.8264
32 -263.533820 0.705E-03 0.848751 0.506E-02 0.024512 0.114E-03 650.5245
33 -263.533930 0.692E-03 0.849638 0.498E-02 0.024522 0.111E-03 665.1657
34 -263.533887 0.673E-03 0.849227 0.485E-02 0.024515 0.107E-03 687.1976
35 -263.533768 0.664E-03 0.848452 0.477E-02 0.024493 0.106E-03 701.5322
36 -263.533769 0.645E-03 0.848294 0.464E-02 0.024497 0.104E-03 719.4354
37 -263.533804 0.628E-03 0.848384 0.451E-02 0.024503 0.101E-03 728.8379
38 -263.533870 0.615E-03 0.849083 0.445E-02 0.024509 0.983E-04 736.5349
39 -263.533772 0.607E-03 0.848122 0.444E-02 0.024502 0.960E-04 746.2573
40 -263.533758 0.592E-03 0.848134 0.433E-02 0.024497 0.937E-04 761.7784
41 -263.533665 0.585E-03 0.847354 0.429E-02 0.024486 0.921E-04 784.2354
42 -263.533813 0.579E-03 0.848268 0.422E-02 0.024514 0.911E-04 803.7543
43 -263.533909 0.573E-03 0.848663 0.414E-02 0.024534 0.914E-04 825.7531
44 -263.533885 0.561E-03 0.848651 0.404E-02 0.024526 0.897E-04 829.6916
45 -263.533822 0.552E-03 0.848041 0.400E-02 0.024522 0.877E-04 845.5888
46 -263.533746 0.545E-03 0.847483 0.395E-02 0.024513 0.862E-04 849.5882
47 -263.533701 0.535E-03 0.846813 0.392E-02 0.024517 0.844E-04 870.8203
48 -263.533696 0.524E-03 0.847029 0.384E-02 0.024510 0.829E-04 881.9099
49 -263.533598 0.522E-03 0.846511 0.380E-02 0.024491 0.833E-04 893.9612
50 -263.533624 0.512E-03 0.846971 0.375E-02 0.024491 0.816E-04 913.6527
51 -263.533566 0.505E-03 0.846243 0.375E-02 0.024490 0.800E-04 927.7240
52 -263.533471 0.496E-03 0.845064 0.371E-02 0.024489 0.776E-04 940.2518
53 -263.533537 0.491E-03 0.845553 0.367E-02 0.024498 0.766E-04 952.5123
54 -263.533658 0.497E-03 0.846469 0.372E-02 0.024513 0.767E-04 966.9784
55 -263.533715 0.491E-03 0.846517 0.365E-02 0.024533 0.778E-04 982.2929
56 -263.533741 0.483E-03 0.846784 0.360E-02 0.024533 0.764E-04 988.5624
58 -263.533709 0.471E-03 0.846618 0.354E-02 0.024527 0.740E-04 1006.5919
59 -263.533625 0.471E-03 0.845967 0.354E-02 0.024517 0.734E-04 1010.3103
60 -263.533755 0.481E-03 0.846937 0.361E-02 0.024533 0.740E-04 1018.2365
61 -263.533899 0.495E-03 0.847954 0.370E-02 0.024554 0.759E-04 1030.5468
62 -263.533977 0.493E-03 0.848750 0.372E-02 0.024561 0.750E-04 1043.6430
63 -263.534001 0.486E-03 0.849071 0.368E-02 0.024559 0.739E-04 1064.7367
64 -263.533969 0.468E-03 0.848708 0.360E-02 0.024560 0.712E-04 1065.9827
65 -263.533987 0.461E-03 0.848872 0.355E-02 0.024563 0.702E-04 1071.5060
67 -263.533971 0.448E-03 0.848712 0.345E-02 0.024564 0.681E-04 1080.5045
68 -263.533883 0.450E-03 0.847915 0.349E-02 0.024555 0.677E-04 1093.8575
69 -263.533939 0.446E-03 0.848386 0.347E-02 0.024560 0.669E-04 1113.9396
70 -263.534051 0.454E-03 0.849292 0.354E-02 0.024573 0.670E-04 1115.5996
71 -263.534108 0.451E-03 0.849890 0.354E-02 0.024576 0.661E-04 1134.4167
72 -263.534096 0.445E-03 0.849710 0.349E-02 0.024577 0.652E-04 1138.9209
73 -263.534130 0.440E-03 0.849925 0.345E-02 0.024582 0.645E-04 1145.3158
74 -263.534149 0.435E-03 0.849886 0.341E-02 0.024588 0.640E-04 1165.5690
75 -263.534079 0.435E-03 0.849456 0.339E-02 0.024577 0.641E-04 1176.7729
76 -263.534028 0.429E-03 0.849367 0.333E-02 0.024561 0.633E-04 1183.0057
77 -263.534020 0.423E-03 0.849224 0.329E-02 0.024562 0.625E-04 1200.5158
78 -263.534014 0.418E-03 0.849238 0.324E-02 0.024561 0.617E-04 1218.0396
80 -263.533976 0.408E-03 0.849054 0.318E-02 0.024553 0.608E-04 1237.2166
81 -263.533962 0.403E-03 0.848940 0.314E-02 0.024551 0.601E-04 1242.6098
82 -263.533873 0.408E-03 0.848111 0.321E-02 0.024542 0.600E-04 1255.7188
83 -263.533874 0.403E-03 0.847969 0.317E-02 0.024547 0.594E-04 1259.2476
84 -263.533878 0.398E-03 0.847746 0.314E-02 0.024554 0.592E-04 1274.0907
85 -263.533867 0.394E-03 0.847669 0.311E-02 0.024552 0.586E-04 1281.0554
86 -263.533847 0.390E-03 0.847646 0.307E-02 0.024544 0.584E-04 1300.5593
87 -263.533798 0.388E-03 0.847461 0.304E-02 0.024533 0.587E-04 1312.1883
88 -263.533778 0.384E-03 0.847286 0.301E-02 0.024531 0.581E-04 1314.2424
89 -263.533725 0.382E-03 0.846944 0.299E-02 0.024521 0.575E-04 1326.1723
90 -263.533664 0.382E-03 0.846613 0.298E-02 0.024510 0.580E-04 1328.8133
91 -263.533640 0.379E-03 0.846566 0.294E-02 0.024505 0.576E-04 1346.0955
92 -263.533583 0.379E-03 0.846181 0.294E-02 0.024496 0.576E-04 1357.2969
93 -263.533580 0.375E-03 0.846140 0.291E-02 0.024495 0.570E-04 1368.4376
94 -263.533492 0.381E-03 0.845462 0.295E-02 0.024483 0.576E-04 1371.3919
95 -263.533507 0.378E-03 0.845679 0.293E-02 0.024483 0.570E-04 1376.3050
96 -263.533552 0.376E-03 0.845973 0.292E-02 0.024490 0.570E-04 1387.7647
97 -263.533620 0.379E-03 0.846315 0.291E-02 0.024502 0.576E-04 1402.5867
98 -263.533671 0.378E-03 0.846705 0.290E-02 0.024508 0.573E-04 1410.3593
100 -263.533629 0.372E-03 0.846366 0.285E-02 0.024503 0.564E-04 1417.8367
101 -263.533712 0.378E-03 0.846875 0.287E-02 0.024518 0.577E-04 1422.8979
103 -263.533627 0.377E-03 0.846113 0.288E-02 0.024509 0.571E-04 1442.1956
104 -263.533684 0.378E-03 0.846527 0.288E-02 0.024518 0.572E-04 1457.8064
105 -263.533668 0.375E-03 0.846438 0.285E-02 0.024515 0.568E-04 1473.4543
106 -263.533616 0.367E-03 0.846083 0.279E-02 0.024506 0.568E-04 1474.8675
107 -263.533592 0.364E-03 0.845984 0.276E-02 0.024502 0.565E-04 1480.9789
108 -263.533624 0.363E-03 0.846351 0.276E-02 0.024503 0.559E-04 1482.9272
109 -263.533601 0.360E-03 0.846231 0.274E-02 0.024497 0.557E-04 1487.7368
110 -263.533589 0.357E-03 0.846033 0.272E-02 0.024498 0.552E-04 1496.5977
111 -263.533593 0.354E-03 0.845821 0.270E-02 0.024504 0.551E-04 1512.1491
112 -263.533618 0.351E-03 0.846038 0.269E-02 0.024507 0.546E-04 1516.2227
113 -263.533575 0.351E-03 0.845709 0.268E-02 0.024500 0.545E-04 1528.2661
114 -263.533620 0.351E-03 0.846088 0.269E-02 0.024505 0.542E-04 1545.1795
115 -263.533551 0.354E-03 0.845632 0.270E-02 0.024494 0.548E-04 1554.2607
116 -263.533565 0.352E-03 0.845586 0.268E-02 0.024500 0.547E-04 1556.1989
117 -263.533528 0.350E-03 0.845337 0.267E-02 0.024494 0.545E-04 1558.7149
118 -263.533528 0.347E-03 0.845333 0.265E-02 0.024494 0.540E-04 1568.9321
119 -263.533539 0.345E-03 0.845341 0.262E-02 0.024498 0.537E-04 1569.9495
120 -263.533483 0.346E-03 0.845032 0.262E-02 0.024488 0.542E-04 1588.8716
121 -263.533467 0.344E-03 0.845059 0.260E-02 0.024483 0.540E-04 1592.9699
122 -263.533433 0.343E-03 0.844812 0.259E-02 0.024477 0.539E-04 1596.2800
123 -263.533541 0.335E-03 0.845542 0.252E-02 0.024491 0.535E-04 1612.5790
124 -263.533565 0.333E-03 0.845732 0.251E-02 0.024495 0.533E-04 1628.7810
125 -263.533536 0.332E-03 0.845452 0.251E-02 0.024492 0.529E-04 1643.0573
126 -263.533537 0.329E-03 0.845533 0.249E-02 0.024491 0.525E-04 1659.6282
127 -263.533481 0.332E-03 0.845133 0.250E-02 0.024483 0.527E-04 1663.3216
128 -263.533446 0.331E-03 0.844807 0.250E-02 0.024478 0.525E-04 1678.5514
129 -263.533437 0.328E-03 0.844824 0.248E-02 0.024476 0.522E-04 1682.9112
131 -263.533461 0.324E-03 0.845000 0.245E-02 0.024480 0.515E-04 1695.6463
132 -263.533487 0.323E-03 0.845302 0.245E-02 0.024480 0.511E-04 1698.3383
133 -263.533453 0.322E-03 0.845045 0.245E-02 0.024476 0.509E-04 1700.7053
134 -263.533485 0.321E-03 0.845299 0.244E-02 0.024480 0.507E-04 1713.2800
135 -263.533498 0.319E-03 0.845360 0.242E-02 0.024481 0.503E-04 1720.8949
136 -263.533506 0.317E-03 0.845394 0.241E-02 0.024483 0.500E-04 1729.2396
137 -263.533518 0.314E-03 0.845344 0.238E-02 0.024490 0.493E-04 1744.7174
138 -263.533464 0.316E-03 0.844916 0.240E-02 0.024483 0.495E-04 1756.8346
139 -263.533454 0.314E-03 0.844832 0.238E-02 0.024481 0.492E-04 1759.3301
140 -263.533476 0.313E-03 0.845085 0.238E-02 0.024481 0.488E-04 1762.3378
141 -263.533455 0.311E-03 0.844945 0.237E-02 0.024478 0.486E-04 1767.8151
142 -263.533486 0.311E-03 0.845228 0.237E-02 0.024482 0.483E-04 1777.1853
143 -263.533535 0.312E-03 0.845562 0.237E-02 0.024489 0.486E-04 1792.6432
144 -263.533524 0.310E-03 0.845371 0.237E-02 0.024490 0.483E-04 1800.6333
146 -263.533556 0.308E-03 0.845436 0.234E-02 0.024500 0.484E-04 1810.9340
147 -263.533583 0.307E-03 0.845691 0.234E-02 0.024501 0.481E-04 1824.2695
148 -263.533613 0.307E-03 0.845941 0.233E-02 0.024505 0.479E-04 1828.6447
149 -263.533617 0.305E-03 0.846085 0.232E-02 0.024503 0.477E-04 1839.1535
150 -263.533624 0.303E-03 0.846087 0.231E-02 0.024505 0.474E-04 1842.2646
151 -263.533645 0.303E-03 0.846261 0.231E-02 0.024506 0.471E-04 1849.8470
152 -263.533630 0.301E-03 0.846130 0.230E-02 0.024504 0.468E-04 1864.5380
153 -263.533618 0.299E-03 0.846118 0.228E-02 0.024501 0.466E-04 1875.9741
154 -263.533601 0.298E-03 0.845957 0.228E-02 0.024500 0.463E-04 1888.5751
155 -263.533622 0.297E-03 0.846239 0.228E-02 0.024500 0.460E-04 1904.4273
156 -263.533629 0.295E-03 0.846220 0.226E-02 0.024502 0.458E-04 1910.9356
157 -263.533621 0.293E-03 0.846233 0.225E-02 0.024499 0.456E-04 1917.5628
158 -263.533634 0.291E-03 0.846301 0.224E-02 0.024502 0.454E-04 1922.6250
159 -263.533674 0.292E-03 0.846514 0.223E-02 0.024509 0.457E-04 1930.9829
160 -263.533679 0.291E-03 0.846525 0.222E-02 0.024511 0.454E-04 1938.3675
161 -263.533674 0.289E-03 0.846443 0.221E-02 0.024511 0.451E-04 1941.8339
162 -263.533680 0.287E-03 0.846489 0.219E-02 0.024512 0.449E-04 1945.9413
163 -263.533709 0.287E-03 0.846665 0.219E-02 0.024518 0.449E-04 1960.8380
164 -263.533769 0.285E-03 0.847113 0.218E-02 0.024525 0.440E-04 1962.7775
165 -263.533763 0.283E-03 0.847128 0.217E-02 0.024523 0.438E-04 1973.1841
166 -263.533791 0.283E-03 0.847342 0.216E-02 0.024527 0.437E-04 1974.7730
167 -263.533774 0.282E-03 0.847238 0.215E-02 0.024524 0.435E-04 1981.5938
168 -263.533777 0.280E-03 0.847244 0.214E-02 0.024524 0.432E-04 1986.9189
169 -263.533793 0.279E-03 0.847375 0.213E-02 0.024526 0.430E-04 2000.2836
170 -263.533810 0.278E-03 0.847542 0.213E-02 0.024528 0.428E-04 2014.5050
171 -263.533795 0.276E-03 0.847350 0.212E-02 0.024527 0.425E-04 2019.7242
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.452734370613825E-002
-------
.. >>>>> [ RES MEM : 4.764046 GB ] [ VIRT MEM : 17.009476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2868.115844 s ] [ CPU TIME: 357950.672357 s ] <<<<< ..
* Number of generators 1310712
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.696098 GB ] [ VIRT MEM : 16.936218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2868.206569 s ] [ CPU TIME: 357962.284128 s ] <<<<< ..
* Number of selectors 1310712
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8421364424957417
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39460696
# PT2 -0.13918785 0.00027634
# rPT2 -0.13585567 0.00026972
#
# E+PT2 -263.53379481 0.00027634
# E+rPT2 -263.53046263 0.00026972
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.061329175894239E-003
E = -263.394606957950
Variance = 0.847350125493367 +/- 2.122798911843500E-003
PT norm = 0.156612080332707 +/- 1.358021023450160E-004
PT2 = -0.139187848357989 +/- 2.763395768142068E-004
rPT2 = -0.135855669653959 +/- 2.697239644327817E-004
E+PT2 = -263.533794806308 +/- 2.763395768142068E-004
E+rPT2 = -263.530462627604 +/- 2.697239644327817E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.29236882747
Vee = 295.622399977812
Vecp = 0.000000000000000E+000
T = 263.005068618230
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1425 -263.58818125
-0.1546 -263.58400958
-0.1887 -263.56789348
-0.2422 -263.56594742
-0.3077 -263.56381074
-0.3722 -263.56402346
-0.4336 -263.56420074
=========== ===================
* Number of unique alpha determinants 222690
* Number of unique beta determinants 222705
.. >>>>> [ RES MEM : 4.278038 GB ] [ VIRT MEM : 16.743843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2881.246624 s ] [ CPU TIME: 359516.810132 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) 4.840982414782047
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3946069580 0.003061 0.183E-02
1 -263.4026510697 0.003431 0.149E-03
2 -263.4028943177 0.003559 0.166E-04
3 -263.4029506510 0.003719 0.269E-05
4 -263.4029574577 0.003767 0.295E-06
5 -263.4029582182 0.003778 0.428E-07
6 -263.4029583266 0.003784 0.674E-08
7 -263.4029583439 0.003786 0.105E-08
8 -263.4029583465 0.003787 0.116E-09
9 -263.4029583468 0.003787 0.115E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.025085 GB ] [ VIRT MEM : 20.383614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2981.221696 s ] [ CPU TIME: 370873.015914 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.407852 GB ] [ VIRT MEM : 16.860161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2981.473390 s ] [ CPU TIME: 370891.729235 s ] <<<<< ..
* Energy of state 1 -263.4029583468024
* S^2 of state 1 0.3786653623477237E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.393246 GB ] [ VIRT MEM : 16.860161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2996.523986 s ] [ CPU TIME: 371148.080117 s ] <<<<< ..
* Number of generators 2621429
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.410564 GB ] [ VIRT MEM : 16.863445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2997.298282 s ] [ CPU TIME: 371224.542386 s ] <<<<< ..
* Number of selectors 2621429
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4029583468024
.. >>>>> [ RES MEM : 4.782547 GB ] [ VIRT MEM : 17.199223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2998.120128 s ] [ CPU TIME: 371329.731448 s ] <<<<< ..
* Number of generators 2621429
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.782547 GB ] [ VIRT MEM : 17.199223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2998.175927 s ] [ CPU TIME: 371336.875729 s ] <<<<< ..
* Number of selectors 2621429
* pt2_n_tasks_max 263
* Number of tasks 4002878
* Number of fragmented tasks 56825
* Number of threads for PT2 128
* Memory (Gb) 50.31359894882888
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.531801 0.216E-02 0.804902 0.132E-01 0.022137 0.388E-03 274.8652
4 -263.533705 0.254E-02 0.812578 0.122E-01 0.022543 0.515E-03 350.4511
5 -263.533260 0.201E-02 0.810825 0.958E-02 0.022443 0.410E-03 422.1874
6 -263.532781 0.170E-02 0.806884 0.876E-02 0.022371 0.338E-03 493.7449
7 -263.532398 0.147E-02 0.804607 0.771E-02 0.022289 0.296E-03 560.4921
8 -263.532607 0.129E-02 0.806436 0.690E-02 0.022319 0.257E-03 636.6864
9 -263.533311 0.134E-02 0.811775 0.819E-02 0.022414 0.246E-03 704.0510
10 -263.533407 0.128E-02 0.811938 0.765E-02 0.022431 0.238E-03 732.6129
11 -263.533666 0.119E-02 0.813186 0.702E-02 0.022479 0.220E-03 778.6059
12 -263.534019 0.114E-02 0.815358 0.677E-02 0.022538 0.209E-03 845.9216
13 -263.534066 0.105E-02 0.815690 0.622E-02 0.022549 0.193E-03 907.0211
14 -263.535133 0.146E-02 0.822325 0.888E-02 0.022726 0.253E-03 971.0044
15 -263.534930 0.137E-02 0.821156 0.834E-02 0.022687 0.239E-03 1039.2483
16 -263.535459 0.139E-02 0.824669 0.857E-02 0.022771 0.239E-03 1044.8573
17 -263.535554 0.131E-02 0.825143 0.806E-02 0.022788 0.225E-03 1079.6181
18 -263.535362 0.125E-02 0.824374 0.763E-02 0.022750 0.215E-03 1147.6936
19 -263.535427 0.118E-02 0.824515 0.721E-02 0.022762 0.204E-03 1220.8276
20 -263.535424 0.110E-02 0.824574 0.674E-02 0.022761 0.189E-03 1284.3197
21 -263.535218 0.106E-02 0.823181 0.656E-02 0.022730 0.182E-03 1300.0480
22 -263.535254 0.101E-02 0.823477 0.626E-02 0.022732 0.174E-03 1354.4283
23 -263.535197 0.969E-03 0.823003 0.599E-02 0.022723 0.166E-03 1400.2048
24 -263.535090 0.934E-03 0.821926 0.584E-02 0.022719 0.159E-03 1458.8099
25 -263.535134 0.896E-03 0.821945 0.560E-02 0.022734 0.153E-03 1504.1021
26 -263.535120 0.861E-03 0.821841 0.538E-02 0.022737 0.147E-03 1535.7339
27 -263.535252 0.839E-03 0.822006 0.517E-02 0.022779 0.148E-03 1597.7553
28 -263.535136 0.816E-03 0.821070 0.507E-02 0.022761 0.143E-03 1662.9030
29 -263.535226 0.792E-03 0.821659 0.493E-02 0.022772 0.139E-03 1731.0265
30 -263.535368 0.779E-03 0.822500 0.484E-02 0.022796 0.136E-03 1794.9113
31 -263.535390 0.753E-03 0.822869 0.469E-02 0.022797 0.132E-03 1837.1714
32 -263.535271 0.757E-03 0.821656 0.480E-02 0.022795 0.130E-03 1900.9926
33 -263.535216 0.735E-03 0.821620 0.465E-02 0.022779 0.127E-03 1946.5105
34 -263.535418 0.742E-03 0.822911 0.469E-02 0.022811 0.128E-03 2010.0653
35 -263.535631 0.751E-03 0.824148 0.472E-02 0.022848 0.129E-03 2056.7444
36 -263.535566 0.733E-03 0.824051 0.459E-02 0.022829 0.127E-03 2105.7145
37 -263.535665 0.720E-03 0.824243 0.447E-02 0.022855 0.126E-03 2145.6880
38 -263.535858 0.727E-03 0.825007 0.441E-02 0.022900 0.131E-03 2173.1013
39 -263.535832 0.708E-03 0.825094 0.430E-02 0.022893 0.128E-03 2218.1877
40 -263.535839 0.673E-03 0.824609 0.414E-02 0.022912 0.120E-03 2259.1868
41 -263.535731 0.665E-03 0.824009 0.408E-02 0.022890 0.119E-03 2324.7212
42 -263.535724 0.649E-03 0.823901 0.398E-02 0.022890 0.116E-03 2382.5773
43 -263.535688 0.635E-03 0.823748 0.389E-02 0.022882 0.114E-03 2452.5926
44 -263.535602 0.626E-03 0.822866 0.390E-02 0.022875 0.111E-03 2461.4768
45 -263.535578 0.612E-03 0.822477 0.383E-02 0.022877 0.109E-03 2508.3822
46 -263.535568 0.599E-03 0.822704 0.376E-02 0.022870 0.107E-03 2518.8064
47 -263.535493 0.591E-03 0.822154 0.372E-02 0.022859 0.105E-03 2584.2292
48 -263.535620 0.592E-03 0.822947 0.372E-02 0.022881 0.105E-03 2599.3399
49 -263.535550 0.578E-03 0.822656 0.366E-02 0.022866 0.102E-03 2639.7041
50 -263.535543 0.567E-03 0.822558 0.358E-02 0.022864 0.100E-03 2700.6186
51 -263.535557 0.556E-03 0.822815 0.352E-02 0.022864 0.983E-04 2738.9838
52 -263.535585 0.546E-03 0.823110 0.346E-02 0.022864 0.964E-04 2778.5171
53 -263.535621 0.536E-03 0.823376 0.341E-02 0.022868 0.946E-04 2797.1637
54 -263.535618 0.526E-03 0.823366 0.334E-02 0.022864 0.929E-04 2849.6585
55 -263.535601 0.517E-03 0.822948 0.331E-02 0.022869 0.913E-04 2890.6205
56 -263.535582 0.508E-03 0.823123 0.325E-02 0.022858 0.902E-04 2908.6918
57 -263.535603 0.499E-03 0.823142 0.320E-02 0.022866 0.889E-04 2911.5647
58 -263.535645 0.492E-03 0.823585 0.317E-02 0.022866 0.874E-04 2961.8085
59 -263.535558 0.492E-03 0.823148 0.315E-02 0.022849 0.877E-04 2971.1011
60 -263.535637 0.480E-03 0.823568 0.307E-02 0.022865 0.857E-04 2992.7018
61 -263.535621 0.472E-03 0.823194 0.304E-02 0.022869 0.844E-04 3027.9637
62 -263.535639 0.465E-03 0.823272 0.299E-02 0.022874 0.831E-04 3055.2768
63 -263.535725 0.465E-03 0.823794 0.299E-02 0.022887 0.829E-04 3110.5026
64 -263.535713 0.458E-03 0.823680 0.295E-02 0.022887 0.816E-04 3127.1167
65 -263.535751 0.453E-03 0.823963 0.291E-02 0.022894 0.806E-04 3142.2049
67 -263.535760 0.439E-03 0.823970 0.285E-02 0.022900 0.784E-04 3173.5913
68 -263.535707 0.436E-03 0.823845 0.281E-02 0.022888 0.781E-04 3204.0609
69 -263.535646 0.434E-03 0.823300 0.282E-02 0.022880 0.774E-04 3251.1660
70 -263.535644 0.428E-03 0.823090 0.279E-02 0.022883 0.763E-04 3258.6712
71 -263.535707 0.426E-03 0.823415 0.277E-02 0.022894 0.760E-04 3314.3804
72 -263.535603 0.415E-03 0.822758 0.268E-02 0.022873 0.757E-04 3319.4061
73 -263.535634 0.411E-03 0.823103 0.267E-02 0.022878 0.748E-04 3333.7059
74 -263.535712 0.413E-03 0.823479 0.266E-02 0.022893 0.754E-04 3392.1031
75 -263.535716 0.407E-03 0.823494 0.262E-02 0.022894 0.744E-04 3407.5856
76 -263.535769 0.405E-03 0.823917 0.262E-02 0.022900 0.737E-04 3434.6969
77 -263.535853 0.409E-03 0.824447 0.264E-02 0.022914 0.741E-04 3488.2688
78 -263.535833 0.404E-03 0.824344 0.261E-02 0.022910 0.733E-04 3527.8164
79 -263.535788 0.401E-03 0.824105 0.259E-02 0.022900 0.729E-04 3537.6999
80 -263.535891 0.409E-03 0.824664 0.262E-02 0.022919 0.744E-04 3589.6119
81 -263.535905 0.405E-03 0.824846 0.259E-02 0.022921 0.735E-04 3604.3010
82 -263.535869 0.401E-03 0.824582 0.257E-02 0.022916 0.727E-04 3638.7339
83 -263.535946 0.404E-03 0.825159 0.261E-02 0.022929 0.730E-04 3646.0113
84 -263.535992 0.402E-03 0.825356 0.258E-02 0.022940 0.730E-04 3686.9920
85 -263.535989 0.397E-03 0.825415 0.255E-02 0.022939 0.721E-04 3713.8933
86 -263.535935 0.399E-03 0.825143 0.257E-02 0.022926 0.722E-04 3753.6525
87 -263.535926 0.395E-03 0.824984 0.255E-02 0.022926 0.713E-04 3796.8291
88 -263.535890 0.392E-03 0.824755 0.253E-02 0.022920 0.708E-04 3804.5106
89 -263.535852 0.389E-03 0.824384 0.253E-02 0.022917 0.701E-04 3828.4726
90 -263.535810 0.387E-03 0.824239 0.251E-02 0.022907 0.700E-04 3841.2801
91 -263.535839 0.384E-03 0.824384 0.248E-02 0.022913 0.695E-04 3891.9782
92 -263.535888 0.383E-03 0.824500 0.246E-02 0.022927 0.701E-04 3917.2599
93 -263.535886 0.379E-03 0.824217 0.245E-02 0.022934 0.697E-04 3953.9827
94 -263.535893 0.375E-03 0.824413 0.243E-02 0.022932 0.690E-04 3962.6615
95 -263.535855 0.373E-03 0.824074 0.243E-02 0.022928 0.684E-04 3986.5466
96 -263.535908 0.373E-03 0.824584 0.246E-02 0.022932 0.678E-04 4015.2091
97 -263.535863 0.371E-03 0.824285 0.245E-02 0.022924 0.676E-04 4060.4664
98 -263.535875 0.368E-03 0.824264 0.242E-02 0.022928 0.670E-04 4077.3761
99 -263.535892 0.364E-03 0.824382 0.238E-02 0.022931 0.667E-04 4081.0298
100 -263.535882 0.360E-03 0.824287 0.236E-02 0.022930 0.661E-04 4104.7370
101 -263.535893 0.357E-03 0.824344 0.233E-02 0.022933 0.655E-04 4109.5203
102 -263.535869 0.354E-03 0.824250 0.231E-02 0.022927 0.651E-04 4111.0956
103 -263.535758 0.368E-03 0.823408 0.244E-02 0.022912 0.662E-04 4158.4143
104 -263.535762 0.364E-03 0.823506 0.242E-02 0.022912 0.656E-04 4208.8951
105 -263.535728 0.362E-03 0.823228 0.241E-02 0.022906 0.652E-04 4258.1427
106 -263.535746 0.359E-03 0.823326 0.239E-02 0.022909 0.647E-04 4264.1110
107 -263.535732 0.356E-03 0.823271 0.237E-02 0.022907 0.641E-04 4278.4215
108 -263.535712 0.353E-03 0.822923 0.237E-02 0.022909 0.635E-04 4281.3442
109 -263.535746 0.352E-03 0.823225 0.237E-02 0.022912 0.630E-04 4300.5001
110 -263.535742 0.348E-03 0.823265 0.235E-02 0.022910 0.625E-04 4326.7621
111 -263.535756 0.346E-03 0.823264 0.233E-02 0.022915 0.621E-04 4366.1138
112 -263.535745 0.343E-03 0.823141 0.231E-02 0.022914 0.616E-04 4378.1811
113 -263.535719 0.341E-03 0.823059 0.229E-02 0.022908 0.614E-04 4416.4764
114 -263.535679 0.340E-03 0.822781 0.229E-02 0.022901 0.612E-04 4447.8293
115 -263.535659 0.338E-03 0.822642 0.227E-02 0.022898 0.608E-04 4474.3690
116 -263.535655 0.335E-03 0.822559 0.225E-02 0.022900 0.603E-04 4478.1660
117 -263.535650 0.327E-03 0.822687 0.222E-02 0.022894 0.592E-04 4489.0926
118 -263.535652 0.325E-03 0.822771 0.220E-02 0.022892 0.588E-04 4504.2872
119 -263.535661 0.322E-03 0.822787 0.219E-02 0.022895 0.583E-04 4516.1412
120 -263.535686 0.320E-03 0.822983 0.218E-02 0.022897 0.579E-04 4563.2378
121 -263.535716 0.319E-03 0.823367 0.219E-02 0.022897 0.574E-04 4569.1772
122 -263.535737 0.317E-03 0.823460 0.218E-02 0.022902 0.571E-04 4596.7858
123 -263.535795 0.320E-03 0.823876 0.220E-02 0.022910 0.572E-04 4649.3413
124 -263.535849 0.322E-03 0.824127 0.219E-02 0.022921 0.577E-04 4695.3172
125 -263.535813 0.321E-03 0.823958 0.218E-02 0.022913 0.577E-04 4737.1628
126 -263.535832 0.319E-03 0.824007 0.217E-02 0.022917 0.574E-04 4779.6929
127 -263.535828 0.317E-03 0.823952 0.215E-02 0.022917 0.570E-04 4794.4995
128 -263.535842 0.314E-03 0.824109 0.214E-02 0.022918 0.565E-04 4832.1258
129 -263.535848 0.312E-03 0.824207 0.212E-02 0.022917 0.561E-04 4843.2689
130 -263.535859 0.310E-03 0.824284 0.211E-02 0.022919 0.557E-04 4846.2334
131 -263.535874 0.308E-03 0.824553 0.210E-02 0.022915 0.551E-04 4872.8122
132 -263.535886 0.306E-03 0.824671 0.209E-02 0.022916 0.547E-04 4879.6784
133 -263.535898 0.304E-03 0.824788 0.208E-02 0.022917 0.543E-04 4890.0663
134 -263.535940 0.304E-03 0.825017 0.208E-02 0.022925 0.544E-04 4914.5812
135 -263.535905 0.304E-03 0.824719 0.208E-02 0.022921 0.542E-04 4926.0320
136 -263.535887 0.302E-03 0.824601 0.207E-02 0.022917 0.539E-04 4956.5211
137 -263.535915 0.301E-03 0.824866 0.207E-02 0.022920 0.535E-04 5002.9700
138 -263.535905 0.299E-03 0.824822 0.206E-02 0.022917 0.532E-04 5033.0377
139 -263.535911 0.297E-03 0.824821 0.204E-02 0.022919 0.528E-04 5041.5301
140 -263.535934 0.296E-03 0.824878 0.203E-02 0.022924 0.527E-04 5048.4845
141 -263.535917 0.294E-03 0.824737 0.202E-02 0.022923 0.523E-04 5070.9320
142 -263.535939 0.290E-03 0.824921 0.200E-02 0.022924 0.509E-04 5100.6909
143 -263.535903 0.290E-03 0.824568 0.202E-02 0.022921 0.506E-04 5136.2434
144 -263.535886 0.289E-03 0.824440 0.201E-02 0.022918 0.503E-04 5156.5955
145 -263.535906 0.287E-03 0.824565 0.200E-02 0.022921 0.501E-04 5166.3898
146 -263.535919 0.286E-03 0.824663 0.199E-02 0.022923 0.498E-04 5196.7309
147 -263.535912 0.284E-03 0.824626 0.197E-02 0.022922 0.494E-04 5234.4406
148 -263.535984 0.291E-03 0.825059 0.201E-02 0.022935 0.507E-04 5243.2964
149 -263.535970 0.289E-03 0.824882 0.200E-02 0.022935 0.504E-04 5275.8422
150 -263.535948 0.288E-03 0.824768 0.199E-02 0.022930 0.502E-04 5283.3214
151 -263.535975 0.287E-03 0.824947 0.199E-02 0.022934 0.501E-04 5306.1658
152 -263.535980 0.286E-03 0.825016 0.198E-02 0.022934 0.498E-04 5350.4469
153 -263.535957 0.285E-03 0.824834 0.197E-02 0.022930 0.496E-04 5381.7578
154 -263.535935 0.284E-03 0.824742 0.196E-02 0.022925 0.495E-04 5427.1973
155 -263.535932 0.282E-03 0.824662 0.195E-02 0.022926 0.492E-04 5461.1117
156 -263.535913 0.281E-03 0.824604 0.194E-02 0.022921 0.491E-04 5476.0288
157 -263.535930 0.280E-03 0.824731 0.194E-02 0.022923 0.484E-04 5500.1093
158 -263.535911 0.278E-03 0.824691 0.193E-02 0.022918 0.483E-04 5509.0760
159 -263.535884 0.278E-03 0.824425 0.193E-02 0.022916 0.481E-04 5535.4698
160 -263.535884 0.276E-03 0.824449 0.192E-02 0.022916 0.478E-04 5559.0551
161 -263.535872 0.275E-03 0.824298 0.191E-02 0.022916 0.475E-04 5567.4409
162 -263.535854 0.274E-03 0.824152 0.191E-02 0.022913 0.473E-04 5578.7545
163 -263.535845 0.272E-03 0.824130 0.190E-02 0.022911 0.470E-04 5615.6433
164 -263.535860 0.271E-03 0.824161 0.188E-02 0.022915 0.469E-04 5623.4879
165 -263.535848 0.270E-03 0.824132 0.187E-02 0.022911 0.467E-04 5657.0915
167 -263.535848 0.266E-03 0.824241 0.186E-02 0.022909 0.462E-04 5680.2998
168 -263.535833 0.265E-03 0.824145 0.185E-02 0.022906 0.460E-04 5700.2589
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.290621985713201E-002
-------
.. >>>>> [ RES MEM : 4.833912 GB ] [ VIRT MEM : 16.878094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8720.361180 s ] [ CPU TIME: 1100562.482403 s ] <<<<< ..
* Number of generators 2621429
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.794785 GB ] [ VIRT MEM : 16.835125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8720.463230 s ] [ CPU TIME: 1100568.877173 s ] <<<<< ..
* Number of selectors 2621429
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8494766866096035
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40295835
# PT2 -0.13287473 0.00026531
# rPT2 -0.12989923 0.00025937
#
# E+PT2 -263.53583308 0.00026531
# E+rPT2 -263.53285758 0.00025937
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.786653623477237E-003
E = -263.402958346802
Variance = 0.824145326518815 +/- 1.846795729840864E-003
PT norm = 0.151348009095369 +/- 1.520037653398722E-004
PT2 = -0.132874731131830 +/- 2.653129822768100E-004
rPT2 = -0.129899230792036 +/- 2.593717558134175E-004
E+PT2 = -263.535833077934 +/- 2.653129822768100E-004
E+rPT2 = -263.532857577594 +/- 2.593717558134175E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.31328502569
Vee = 295.612176358170
Vecp = 0.000000000000000E+000
T = 263.027857047239
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1359 -263.58508713
-0.1425 -263.58670578
-0.1546 -263.58459460
-0.1887 -263.57046498
-0.2422 -263.56745732
-0.3077 -263.56503376
-0.3722 -263.56495224
=========== ===================
* Number of unique alpha determinants 362202
* Number of unique beta determinants 362156
.. >>>>> [ RES MEM : 5.402920 GB ] [ VIRT MEM : 17.857967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8753.911100 s ] [ CPU TIME: 1104375.718845 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) 9.245067965239286
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4029583468 0.003787 0.176E-02
1 -263.4109679787 0.004273 0.110E-03
2 -263.4111402406 0.004358 0.110E-04
3 -263.4111793825 0.004507 0.223E-05
4 -263.4111853974 0.004551 0.265E-06
5 -263.4111861363 0.004556 0.392E-07
6 -263.4111862333 0.004560 0.607E-08
7 -263.4111862482 0.004564 0.105E-08
8 -263.4111862508 0.004565 0.185E-09
9 -263.4111862512 0.004566 0.282E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.109818 GB ] [ VIRT MEM : 25.356228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9020.851368 s ] [ CPU TIME: 1135652.543977 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.875397 GB ] [ VIRT MEM : 18.309338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9021.340870 s ] [ CPU TIME: 1135665.250297 s ] <<<<< ..
* Energy of state 1 -263.4111862512160
* S^2 of state 1 0.4565554759462426E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.866779 GB ] [ VIRT MEM : 18.309338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9047.095424 s ] [ CPU TIME: 1135981.564789 s ] <<<<< ..
* Number of generators 5242869
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.475159 GB ] [ VIRT MEM : 17.296654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9048.758408 s ] [ CPU TIME: 1136126.679935 s ] <<<<< ..
* Number of selectors 5242869
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4111862512160
.. >>>>> [ RES MEM : 6.218384 GB ] [ VIRT MEM : 17.960728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9050.877086 s ] [ CPU TIME: 1136389.699972 s ] <<<<< ..
* Number of generators 5242869
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.218384 GB ] [ VIRT MEM : 17.960728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9050.946947 s ] [ CPU TIME: 1136393.665959 s ] <<<<< ..
* Number of selectors 5242869
* pt2_n_tasks_max 525
* Number of tasks 7515621
* Number of fragmented tasks 59076
* Number of threads for PT2 128
* Memory (Gb) 58.56300007414072
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.535758 0.139E-02 0.785304 0.973E-02 0.021100 0.131E-03 780.7083
4 -263.535402 0.101E-02 0.782578 0.717E-02 0.021027 0.118E-03 987.4442
5 -263.535218 0.783E-03 0.780719 0.573E-02 0.020981 0.101E-03 1191.4318
6 -263.535173 0.632E-03 0.779004 0.495E-02 0.021007 0.859E-04 1401.1338
7 -263.535035 0.549E-03 0.777555 0.442E-02 0.021000 0.723E-04 1609.4883
8 -263.534769 0.547E-03 0.775535 0.434E-02 0.020975 0.674E-04 1816.0428
9 -263.534852 0.504E-03 0.775864 0.388E-02 0.021002 0.730E-04 2019.5516
10 -263.535828 0.110E-02 0.781664 0.690E-02 0.021179 0.194E-03 2100.5386
11 -263.535962 0.100E-02 0.783680 0.656E-02 0.021171 0.175E-03 2226.4814
12 -263.536054 0.917E-03 0.783190 0.599E-02 0.021207 0.164E-03 2416.0357
13 -263.535835 0.871E-03 0.781876 0.566E-02 0.021174 0.154E-03 2579.7454
14 -263.535903 0.808E-03 0.782350 0.526E-02 0.021186 0.143E-03 2778.2480
15 -263.536102 0.778E-03 0.782941 0.492E-02 0.021233 0.141E-03 2969.5861
16 -263.535995 0.735E-03 0.781748 0.476E-02 0.021227 0.132E-03 2994.3761
17 -263.536139 0.705E-03 0.782756 0.458E-02 0.021254 0.127E-03 3099.3918
18 -263.536371 0.705E-03 0.785637 0.521E-02 0.021258 0.120E-03 3276.8469
19 -263.536175 0.700E-03 0.783700 0.534E-02 0.021239 0.115E-03 3466.4967
20 -263.536438 0.715E-03 0.784868 0.520E-02 0.021296 0.123E-03 3667.6075
21 -263.536593 0.698E-03 0.786725 0.529E-02 0.021299 0.117E-03 3713.8475
22 -263.537011 0.788E-03 0.789603 0.582E-02 0.021366 0.130E-03 3868.5189
23 -263.536816 0.778E-03 0.788278 0.572E-02 0.021333 0.129E-03 3982.4488
24 -263.536815 0.745E-03 0.788724 0.549E-02 0.021321 0.124E-03 4136.3670
25 -263.537070 0.759E-03 0.791440 0.594E-02 0.021334 0.119E-03 4258.3446
26 -263.537032 0.730E-03 0.791718 0.571E-02 0.021316 0.116E-03 4339.5578
27 -263.537252 0.736E-03 0.792853 0.561E-02 0.021360 0.120E-03 4524.9502
28 -263.537240 0.704E-03 0.792627 0.539E-02 0.021361 0.115E-03 4708.8360
29 -263.537398 0.698E-03 0.794013 0.538E-02 0.021372 0.111E-03 4897.5570
30 -263.537565 0.695E-03 0.795102 0.531E-02 0.021397 0.110E-03 5080.2382
31 -263.537670 0.680E-03 0.796446 0.531E-02 0.021397 0.107E-03 5180.7346
32 -263.537584 0.664E-03 0.795402 0.525E-02 0.021395 0.103E-03 5371.5212
33 -263.537478 0.652E-03 0.794814 0.512E-02 0.021379 0.102E-03 5461.6239
34 -263.537743 0.687E-03 0.796894 0.539E-02 0.021415 0.105E-03 5647.2421
35 -263.537613 0.679E-03 0.796019 0.531E-02 0.021397 0.104E-03 5760.8550
36 -263.537722 0.669E-03 0.796998 0.525E-02 0.021407 0.101E-03 5901.0296
37 -263.537705 0.651E-03 0.796825 0.511E-02 0.021408 0.986E-04 5967.3111
38 -263.537742 0.635E-03 0.797126 0.498E-02 0.021415 0.962E-04 6028.6954
39 -263.537751 0.619E-03 0.797261 0.488E-02 0.021415 0.924E-04 6128.2621
40 -263.537895 0.621E-03 0.797976 0.481E-02 0.021444 0.947E-04 6265.1759
41 -263.537856 0.607E-03 0.797638 0.470E-02 0.021438 0.925E-04 6434.0397
42 -263.537753 0.601E-03 0.797098 0.462E-02 0.021418 0.925E-04 6611.9778
43 -263.537846 0.594E-03 0.797815 0.457E-02 0.021429 0.911E-04 6788.3865
44 -263.537977 0.595E-03 0.799227 0.468E-02 0.021437 0.893E-04 6818.4587
45 -263.537946 0.583E-03 0.799245 0.458E-02 0.021428 0.878E-04 6934.4292
46 -263.537950 0.570E-03 0.799325 0.448E-02 0.021423 0.860E-04 6960.5493
47 -263.538100 0.597E-03 0.799524 0.448E-02 0.021469 0.966E-04 7142.9234
48 -263.538189 0.591E-03 0.800085 0.443E-02 0.021484 0.957E-04 7247.1315
49 -263.538052 0.595E-03 0.799275 0.441E-02 0.021458 0.971E-04 7329.8825
50 -263.538101 0.585E-03 0.799645 0.434E-02 0.021467 0.955E-04 7491.2027
51 -263.537914 0.603E-03 0.798299 0.446E-02 0.021441 0.971E-04 7596.3015
52 -263.537961 0.593E-03 0.798386 0.437E-02 0.021454 0.961E-04 7682.3645
53 -263.537938 0.582E-03 0.798139 0.430E-02 0.021457 0.943E-04 7742.5900
54 -263.538001 0.575E-03 0.798419 0.423E-02 0.021471 0.936E-04 7894.5887
55 -263.537956 0.566E-03 0.798524 0.415E-02 0.021455 0.933E-04 7988.0558
56 -263.537935 0.556E-03 0.798111 0.410E-02 0.021460 0.917E-04 8019.6959
57 -263.537951 0.547E-03 0.798540 0.405E-02 0.021454 0.902E-04 8031.1853
58 -263.538041 0.542E-03 0.799219 0.396E-02 0.021464 0.903E-04 8187.1486
59 -263.537969 0.537E-03 0.798683 0.393E-02 0.021453 0.893E-04 8202.4087
60 -263.538145 0.557E-03 0.799651 0.399E-02 0.021488 0.945E-04 8267.2495
61 -263.538071 0.553E-03 0.799055 0.396E-02 0.021480 0.933E-04 8349.7316
62 -263.538083 0.544E-03 0.798818 0.391E-02 0.021489 0.922E-04 8434.9227
63 -263.538102 0.535E-03 0.799049 0.385E-02 0.021487 0.908E-04 8586.0957
64 -263.538113 0.527E-03 0.799302 0.380E-02 0.021483 0.894E-04 8609.9564
65 -263.538128 0.519E-03 0.799645 0.376E-02 0.021479 0.881E-04 8646.4527
66 -263.538177 0.513E-03 0.799805 0.370E-02 0.021491 0.877E-04 8653.0706
67 -263.538134 0.514E-03 0.799143 0.370E-02 0.021495 0.871E-04 8719.8399
68 -263.538108 0.507E-03 0.799110 0.365E-02 0.021487 0.861E-04 8802.1246
69 -263.538117 0.499E-03 0.799084 0.359E-02 0.021491 0.850E-04 8935.1549
70 -263.538123 0.492E-03 0.799020 0.354E-02 0.021495 0.838E-04 8962.6125
71 -263.538153 0.486E-03 0.799122 0.349E-02 0.021502 0.829E-04 9125.5938
72 -263.538157 0.479E-03 0.799119 0.344E-02 0.021503 0.818E-04 9156.8060
73 -263.538182 0.473E-03 0.799467 0.341E-02 0.021503 0.807E-04 9168.8430
74 -263.538177 0.467E-03 0.799531 0.337E-02 0.021499 0.796E-04 9332.9966
75 -263.538167 0.461E-03 0.799407 0.332E-02 0.021499 0.786E-04 9379.6008
76 -263.538175 0.455E-03 0.799541 0.328E-02 0.021500 0.775E-04 9441.9248
77 -263.538149 0.450E-03 0.799332 0.325E-02 0.021495 0.767E-04 9593.0924
78 -263.538101 0.446E-03 0.799166 0.321E-02 0.021484 0.766E-04 9709.5693
79 -263.538158 0.443E-03 0.799539 0.317E-02 0.021491 0.756E-04 9731.8447
80 -263.538093 0.442E-03 0.799052 0.316E-02 0.021482 0.753E-04 9885.4805
81 -263.538163 0.442E-03 0.799453 0.315E-02 0.021494 0.753E-04 9918.4065
82 -263.538152 0.437E-03 0.799404 0.311E-02 0.021491 0.744E-04 10037.9652
83 -263.538139 0.432E-03 0.799376 0.307E-02 0.021488 0.735E-04 10066.6184
84 -263.538145 0.427E-03 0.799308 0.304E-02 0.021493 0.728E-04 10174.5753
85 -263.538247 0.434E-03 0.799847 0.305E-02 0.021512 0.744E-04 10241.5789
86 -263.538261 0.429E-03 0.800007 0.302E-02 0.021513 0.736E-04 10360.8011
87 -263.538302 0.426E-03 0.800294 0.300E-02 0.021519 0.730E-04 10483.0756
88 -263.538294 0.421E-03 0.800201 0.296E-02 0.021520 0.722E-04 10500.1170
89 -263.538281 0.417E-03 0.799883 0.295E-02 0.021525 0.715E-04 10569.3992
90 -263.538217 0.417E-03 0.799554 0.293E-02 0.021512 0.719E-04 10592.2565
91 -263.538208 0.412E-03 0.799538 0.290E-02 0.021509 0.712E-04 10733.8284
92 -263.538127 0.416E-03 0.798957 0.293E-02 0.021496 0.715E-04 10798.5151
93 -263.538157 0.413E-03 0.799279 0.291E-02 0.021498 0.708E-04 10874.2255
94 -263.538125 0.411E-03 0.798956 0.291E-02 0.021494 0.703E-04 10900.3794
95 -263.538180 0.411E-03 0.799380 0.291E-02 0.021502 0.699E-04 10928.2355
96 -263.538231 0.409E-03 0.799712 0.290E-02 0.021509 0.696E-04 11021.6319
97 -263.538290 0.410E-03 0.800000 0.289E-02 0.021522 0.702E-04 11146.9604
98 -263.538253 0.407E-03 0.799634 0.288E-02 0.021520 0.695E-04 11182.3329
99 -263.538261 0.403E-03 0.799672 0.285E-02 0.021521 0.688E-04 11185.0254
100 -263.538278 0.399E-03 0.799597 0.282E-02 0.021528 0.685E-04 11239.3390
101 -263.538318 0.397E-03 0.799990 0.282E-02 0.021533 0.680E-04 11286.8787
102 -263.538244 0.400E-03 0.799521 0.283E-02 0.021521 0.684E-04 11292.2952
103 -263.538307 0.401E-03 0.800023 0.285E-02 0.021528 0.682E-04 11435.6832
104 -263.538270 0.399E-03 0.799758 0.284E-02 0.021523 0.677E-04 11572.6402
105 -263.538250 0.396E-03 0.799615 0.281E-02 0.021520 0.671E-04 11680.5878
106 -263.538213 0.394E-03 0.799166 0.282E-02 0.021519 0.665E-04 11704.5870
107 -263.538249 0.392E-03 0.799251 0.280E-02 0.021527 0.664E-04 11733.4343
108 -263.538275 0.389E-03 0.799440 0.278E-02 0.021531 0.659E-04 11750.0823
109 -263.538328 0.387E-03 0.799969 0.277E-02 0.021532 0.652E-04 11799.4841
110 -263.538314 0.384E-03 0.799943 0.274E-02 0.021528 0.648E-04 11858.1703
111 -263.538410 0.392E-03 0.800580 0.279E-02 0.021543 0.660E-04 11977.0563
112 -263.538403 0.389E-03 0.800497 0.277E-02 0.021543 0.654E-04 12007.6821
113 -263.538341 0.390E-03 0.800020 0.279E-02 0.021535 0.653E-04 12111.4292
114 -263.538309 0.388E-03 0.799835 0.277E-02 0.021530 0.650E-04 12225.0899
115 -263.538283 0.386E-03 0.799669 0.275E-02 0.021526 0.645E-04 12276.4297
116 -263.538290 0.382E-03 0.799910 0.273E-02 0.021523 0.640E-04 12291.8747
117 -263.538318 0.380E-03 0.800163 0.272E-02 0.021528 0.637E-04 12316.1027
118 -263.538401 0.386E-03 0.800655 0.274E-02 0.021542 0.647E-04 12362.4193
119 -263.538449 0.386E-03 0.800969 0.274E-02 0.021550 0.646E-04 12397.5615
120 -263.538404 0.385E-03 0.800672 0.273E-02 0.021542 0.645E-04 12535.1815
121 -263.538401 0.382E-03 0.800687 0.271E-02 0.021541 0.640E-04 12550.4280
122 -263.538441 0.380E-03 0.800940 0.269E-02 0.021549 0.631E-04 12633.2014
123 -263.538478 0.379E-03 0.801243 0.269E-02 0.021554 0.628E-04 12775.6601
124 -263.538443 0.377E-03 0.801001 0.268E-02 0.021548 0.626E-04 12894.2123
125 -263.538448 0.374E-03 0.801031 0.266E-02 0.021550 0.621E-04 13004.9585
126 -263.538453 0.371E-03 0.801055 0.264E-02 0.021550 0.616E-04 13134.5962
127 -263.538441 0.369E-03 0.801162 0.262E-02 0.021544 0.614E-04 13156.2112
128 -263.538441 0.366E-03 0.801096 0.260E-02 0.021546 0.609E-04 13256.1963
129 -263.538483 0.365E-03 0.801244 0.258E-02 0.021555 0.613E-04 13285.5110
130 -263.538451 0.364E-03 0.800882 0.259E-02 0.021554 0.608E-04 13303.9960
131 -263.538399 0.365E-03 0.800517 0.259E-02 0.021547 0.608E-04 13392.4632
132 -263.538355 0.365E-03 0.800137 0.260E-02 0.021542 0.605E-04 13418.2767
133 -263.538347 0.362E-03 0.800168 0.258E-02 0.021539 0.601E-04 13440.4190
134 -263.538325 0.360E-03 0.800108 0.256E-02 0.021533 0.600E-04 13518.2265
135 -263.538312 0.358E-03 0.800065 0.254E-02 0.021530 0.596E-04 13565.3942
136 -263.538297 0.355E-03 0.800083 0.253E-02 0.021524 0.594E-04 13626.8726
137 -263.538303 0.353E-03 0.800090 0.251E-02 0.021526 0.590E-04 13748.7763
138 -263.538272 0.347E-03 0.800031 0.247E-02 0.021518 0.580E-04 13848.6983
139 -263.538272 0.344E-03 0.800029 0.245E-02 0.021519 0.576E-04 13874.1885
140 -263.538301 0.343E-03 0.800195 0.244E-02 0.021524 0.574E-04 13892.1082
141 -263.538286 0.341E-03 0.800083 0.242E-02 0.021522 0.571E-04 13937.5387
142 -263.538280 0.339E-03 0.800007 0.241E-02 0.021521 0.567E-04 14028.3555
143 -263.538317 0.338E-03 0.800219 0.240E-02 0.021528 0.567E-04 14151.3308
144 -263.538360 0.339E-03 0.800451 0.239E-02 0.021537 0.570E-04 14179.4656
145 -263.538362 0.336E-03 0.800519 0.238E-02 0.021536 0.566E-04 14202.3202
146 -263.538363 0.334E-03 0.800525 0.236E-02 0.021537 0.562E-04 14279.8957
147 -263.538378 0.332E-03 0.800690 0.235E-02 0.021537 0.558E-04 14393.4726
148 -263.538401 0.331E-03 0.800804 0.234E-02 0.021542 0.556E-04 14428.5045
149 -263.538359 0.331E-03 0.800501 0.234E-02 0.021536 0.555E-04 14504.7991
150 -263.538293 0.335E-03 0.799990 0.238E-02 0.021527 0.559E-04 14529.6487
151 -263.538309 0.334E-03 0.800063 0.237E-02 0.021530 0.556E-04 14577.4956
152 -263.538333 0.332E-03 0.800211 0.236E-02 0.021534 0.554E-04 14695.7565
153 -263.538423 0.339E-03 0.800624 0.238E-02 0.021554 0.566E-04 14797.3267
154 -263.538369 0.341E-03 0.800239 0.240E-02 0.021546 0.568E-04 14907.6852
155 -263.538356 0.339E-03 0.800085 0.239E-02 0.021545 0.564E-04 15024.1356
156 -263.538331 0.338E-03 0.799950 0.238E-02 0.021541 0.563E-04 15062.5376
157 -263.538309 0.336E-03 0.799767 0.237E-02 0.021538 0.560E-04 15128.5718
158 -263.538305 0.334E-03 0.799818 0.235E-02 0.021535 0.557E-04 15163.3454
159 -263.538290 0.332E-03 0.799768 0.234E-02 0.021531 0.555E-04 15258.9444
160 -263.538265 0.331E-03 0.799673 0.233E-02 0.021526 0.554E-04 15326.6954
161 -263.538277 0.329E-03 0.799793 0.231E-02 0.021527 0.550E-04 15353.7904
162 -263.538242 0.329E-03 0.799498 0.232E-02 0.021523 0.548E-04 15383.8071
163 -263.538245 0.327E-03 0.799456 0.231E-02 0.021525 0.545E-04 15487.7114
164 -263.538304 0.330E-03 0.799824 0.232E-02 0.021535 0.551E-04 15495.4528
165 -263.538343 0.331E-03 0.800166 0.233E-02 0.021539 0.549E-04 15586.6460
166 -263.538328 0.329E-03 0.800138 0.232E-02 0.021535 0.547E-04 15607.9098
167 -263.538323 0.327E-03 0.800121 0.230E-02 0.021534 0.544E-04 15636.2539
168 -263.538328 0.326E-03 0.800165 0.230E-02 0.021536 0.542E-04 15702.0670
169 -263.538295 0.326E-03 0.799942 0.230E-02 0.021530 0.542E-04 15805.4803
170 -263.538254 0.327E-03 0.799669 0.230E-02 0.021523 0.543E-04 15904.0110
171 -263.538256 0.325E-03 0.799705 0.229E-02 0.021523 0.540E-04 15961.2493
172 -263.538265 0.323E-03 0.799846 0.228E-02 0.021523 0.537E-04 16066.1833
173 -263.538277 0.322E-03 0.799942 0.227E-02 0.021524 0.534E-04 16081.8832
174 -263.538251 0.321E-03 0.799735 0.226E-02 0.021521 0.532E-04 16155.2737
175 -263.538242 0.319E-03 0.799707 0.225E-02 0.021518 0.529E-04 16253.8308
176 -263.538224 0.318E-03 0.799580 0.224E-02 0.021515 0.527E-04 16292.8346
177 -263.538217 0.316E-03 0.799529 0.223E-02 0.021514 0.524E-04 16366.1416
178 -263.538236 0.315E-03 0.799767 0.223E-02 0.021514 0.522E-04 16374.4397
179 -263.538216 0.314E-03 0.799659 0.222E-02 0.021511 0.519E-04 16397.4482
180 -263.538197 0.312E-03 0.799536 0.221E-02 0.021508 0.517E-04 16420.2516
181 -263.538229 0.311E-03 0.799755 0.220E-02 0.021513 0.513E-04 16522.7522
182 -263.538231 0.309E-03 0.799729 0.218E-02 0.021514 0.510E-04 16626.9569
183 -263.538230 0.307E-03 0.799611 0.217E-02 0.021516 0.508E-04 16639.9856
184 -263.538263 0.307E-03 0.799802 0.217E-02 0.021523 0.509E-04 16661.0882
185 -263.538239 0.306E-03 0.799674 0.216E-02 0.021518 0.509E-04 16684.9775
186 -263.538236 0.305E-03 0.799657 0.215E-02 0.021517 0.506E-04 16737.3057
187 -263.538231 0.303E-03 0.799654 0.214E-02 0.021516 0.503E-04 16748.6759
188 -263.538215 0.302E-03 0.799605 0.213E-02 0.021512 0.502E-04 16805.9867
189 -263.538223 0.300E-03 0.799729 0.212E-02 0.021512 0.499E-04 16867.3492
190 -263.538237 0.299E-03 0.799789 0.211E-02 0.021515 0.498E-04 16938.5996
191 -263.538205 0.299E-03 0.799539 0.212E-02 0.021511 0.497E-04 16997.4923
192 -263.538207 0.298E-03 0.799546 0.210E-02 0.021512 0.494E-04 17044.3233
193 -263.538182 0.297E-03 0.799397 0.210E-02 0.021508 0.493E-04 17098.5667
194 -263.538201 0.296E-03 0.799554 0.209E-02 0.021510 0.491E-04 17198.8503
195 -263.538223 0.296E-03 0.799715 0.209E-02 0.021513 0.490E-04 17237.8822
196 -263.538233 0.294E-03 0.799763 0.208E-02 0.021515 0.487E-04 17267.3065
197 -263.538283 0.292E-03 0.799989 0.204E-02 0.021525 0.490E-04 17299.6397
198 -263.538282 0.291E-03 0.800015 0.203E-02 0.021524 0.488E-04 17351.2063
199 -263.538320 0.292E-03 0.800346 0.204E-02 0.021529 0.488E-04 17383.1903
200 -263.538306 0.291E-03 0.800293 0.203E-02 0.021526 0.486E-04 17388.7386
201 -263.538363 0.295E-03 0.800675 0.206E-02 0.021535 0.491E-04 17440.1682
202 -263.538395 0.295E-03 0.800915 0.206E-02 0.021539 0.491E-04 17469.7216
203 -263.538418 0.295E-03 0.800966 0.205E-02 0.021545 0.493E-04 17533.6967
204 -263.538404 0.294E-03 0.800859 0.205E-02 0.021543 0.491E-04 17557.1244
205 -263.538420 0.293E-03 0.800901 0.204E-02 0.021548 0.491E-04 17598.7075
206 -263.538399 0.292E-03 0.800792 0.203E-02 0.021544 0.490E-04 17615.9760
207 -263.538399 0.290E-03 0.800749 0.202E-02 0.021546 0.488E-04 17712.8461
208 -263.538356 0.292E-03 0.800475 0.203E-02 0.021538 0.491E-04 17732.3179
209 -263.538350 0.291E-03 0.800383 0.202E-02 0.021539 0.489E-04 17757.2900
210 -263.538369 0.290E-03 0.800516 0.202E-02 0.021542 0.487E-04 17783.3274
211 -263.538329 0.292E-03 0.800186 0.203E-02 0.021537 0.487E-04 17794.1984
212 -263.538312 0.291E-03 0.800138 0.202E-02 0.021533 0.487E-04 17811.7477
213 -263.538304 0.289E-03 0.800049 0.202E-02 0.021533 0.485E-04 17852.8878
214 -263.538321 0.289E-03 0.800187 0.201E-02 0.021535 0.483E-04 17907.3624
215 -263.538336 0.288E-03 0.800256 0.200E-02 0.021538 0.482E-04 17966.7063
216 -263.538331 0.286E-03 0.800228 0.199E-02 0.021537 0.479E-04 18026.1026
217 -263.538292 0.288E-03 0.799977 0.200E-02 0.021530 0.482E-04 18055.7612
218 -263.538284 0.287E-03 0.799811 0.199E-02 0.021532 0.482E-04 18124.9984
219 -263.538294 0.286E-03 0.799834 0.198E-02 0.021535 0.481E-04 18136.6288
220 -263.538279 0.285E-03 0.799752 0.198E-02 0.021532 0.480E-04 18176.4134
221 -263.538287 0.284E-03 0.799804 0.197E-02 0.021534 0.478E-04 18251.2412
222 -263.538331 0.286E-03 0.800228 0.200E-02 0.021538 0.477E-04 18268.9202
223 -263.538339 0.285E-03 0.800310 0.200E-02 0.021538 0.475E-04 18293.6494
224 -263.538352 0.284E-03 0.800467 0.199E-02 0.021538 0.473E-04 18352.8368
225 -263.538323 0.284E-03 0.800223 0.200E-02 0.021535 0.472E-04 18361.2441
226 -263.538342 0.283E-03 0.800244 0.199E-02 0.021540 0.473E-04 18420.1571
227 -263.538344 0.282E-03 0.800354 0.199E-02 0.021538 0.471E-04 18464.6108
228 -263.538356 0.281E-03 0.800398 0.198E-02 0.021540 0.470E-04 18529.2693
229 -263.538333 0.281E-03 0.800252 0.197E-02 0.021536 0.469E-04 18606.8411
230 -263.538324 0.280E-03 0.800195 0.197E-02 0.021534 0.468E-04 18633.5423
231 -263.538307 0.279E-03 0.800103 0.196E-02 0.021532 0.466E-04 18688.0613
232 -263.538307 0.278E-03 0.800134 0.195E-02 0.021531 0.464E-04 18754.7524
233 -263.538321 0.277E-03 0.800204 0.194E-02 0.021533 0.463E-04 18769.6517
234 -263.538327 0.276E-03 0.800280 0.194E-02 0.021533 0.461E-04 18800.0060
235 -263.538290 0.275E-03 0.800037 0.193E-02 0.021528 0.459E-04 18827.4828
236 -263.538306 0.274E-03 0.800064 0.192E-02 0.021533 0.459E-04 18852.9233
237 -263.538305 0.273E-03 0.800017 0.191E-02 0.021533 0.457E-04 18886.0458
238 -263.538307 0.272E-03 0.800043 0.190E-02 0.021533 0.456E-04 18892.7928
239 -263.538284 0.272E-03 0.799882 0.190E-02 0.021529 0.455E-04 18919.6164
240 -263.538272 0.271E-03 0.799796 0.190E-02 0.021528 0.453E-04 18937.1905
241 -263.538262 0.270E-03 0.799726 0.189E-02 0.021526 0.452E-04 18970.5394
242 -263.538259 0.269E-03 0.799678 0.188E-02 0.021526 0.450E-04 19003.6814
243 -263.538268 0.268E-03 0.799738 0.188E-02 0.021527 0.448E-04 19015.5877
244 -263.538235 0.269E-03 0.799514 0.188E-02 0.021522 0.449E-04 19091.5687
245 -263.538208 0.269E-03 0.799353 0.188E-02 0.021517 0.450E-04 19119.1994
246 -263.538203 0.268E-03 0.799335 0.187E-02 0.021516 0.448E-04 19127.9605
247 -263.538216 0.267E-03 0.799300 0.187E-02 0.021521 0.449E-04 19173.0393
248 -263.538201 0.267E-03 0.799233 0.186E-02 0.021518 0.449E-04 19229.3244
249 -263.538196 0.266E-03 0.799235 0.185E-02 0.021516 0.447E-04 19238.4175
250 -263.538180 0.265E-03 0.799120 0.185E-02 0.021513 0.446E-04 19268.4612
251 -263.538169 0.264E-03 0.799071 0.184E-02 0.021511 0.445E-04 19336.9004
252 -263.538188 0.264E-03 0.799124 0.184E-02 0.021516 0.446E-04 19360.3915
253 -263.538193 0.263E-03 0.799134 0.183E-02 0.021517 0.445E-04 19390.6218
254 -263.538199 0.262E-03 0.799187 0.182E-02 0.021517 0.443E-04 19417.7181
255 -263.538210 0.261E-03 0.799358 0.182E-02 0.021516 0.441E-04 19474.1671
256 -263.538173 0.256E-03 0.799085 0.180E-02 0.021511 0.431E-04 19500.6953
257 -263.538184 0.256E-03 0.799194 0.179E-02 0.021512 0.430E-04 19564.3697
258 -263.538177 0.255E-03 0.799111 0.179E-02 0.021511 0.428E-04 19640.3297
259 -263.538185 0.254E-03 0.799196 0.178E-02 0.021512 0.427E-04 19672.2415
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.151205647699504E-002
-------
.. >>>>> [ RES MEM : 7.412548 GB ] [ VIRT MEM : 19.028511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28759.451521 s ] [ CPU TIME: 3648733.671799 s ] <<<<< ..
* Number of generators 5242869
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.412548 GB ] [ VIRT MEM : 19.028511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28759.548685 s ] [ CPU TIME: 3648733.768834 s ] <<<<< ..
* Number of selectors 5242869
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8563778436177780
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41118625
# PT2 -0.12699921 0.00025378
# rPT2 -0.12432473 0.00024844
#
# E+PT2 -263.53818546 0.00025378
# E+rPT2 -263.53551098 0.00024844
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.565554759462426E-003
E = -263.411186251216
Variance = 0.799195646824675 +/- 1.782992949383206E-003
PT norm = 0.146669889469499 +/- 1.454326522341623E-004
PT2 = -0.126999209848342 +/- 2.537807866379106E-004
rPT2 = -0.124324729251203 +/- 2.484364085854779E-004
E+PT2 = -263.538185461064 +/- 2.537807866379106E-004
E+rPT2 = -263.535510980467 +/- 2.484364085854779E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.33923398693
Vee = 295.605202075085
Vecp = 0.000000000000000E+000
T = 263.052552387146
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1299 -263.59468822
-0.1359 -263.58981758
-0.1425 -263.58881968
-0.1546 -263.58625870
-0.1887 -263.57306634
-0.2422 -263.56907819
-0.3077 -263.56632419
=========== ===================
* Number of unique alpha determinants 589242
* Number of unique beta determinants 589253
.. >>>>> [ RES MEM : 8.065693 GB ] [ VIRT MEM : 21.069180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28884.624148 s ] [ CPU TIME: 3662824.234870 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) 17.78059368580580
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4111862512 0.004566 0.181E-02
1 -263.4196916727 0.005181 0.124E-03
2 -263.4198486219 0.005232 0.101E-04
3 -263.4198802592 0.005341 0.208E-05
4 -263.4198854333 0.005371 0.314E-06
5 -263.4198863070 0.005368 0.589E-07
6 -263.4198864593 0.005367 0.107E-07
7 -263.4198864873 0.005369 0.212E-08
8 -263.4198864934 0.005371 0.498E-09
9 -263.4198864947 0.005372 0.843E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.447300 GB ] [ VIRT MEM : 35.052425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29944.809402 s ] [ CPU TIME: 3784581.522502 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.900368 GB ] [ VIRT MEM : 20.872719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29945.902484 s ] [ CPU TIME: 3784590.225961 s ] <<<<< ..
* Energy of state 1 -263.4198864947182
* S^2 of state 1 0.5372093239424355E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.889992 GB ] [ VIRT MEM : 20.872719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30001.921397 s ] [ CPU TIME: 3785158.235270 s ] <<<<< ..
* Number of generators 10485736
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.456036 GB ] [ VIRT MEM : 19.233788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30005.398721 s ] [ CPU TIME: 3785380.593951 s ] <<<<< ..
* Number of selectors 10485736
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4198864947182
.. >>>>> [ RES MEM : 8.267815 GB ] [ VIRT MEM : 20.055882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30009.746298 s ] [ CPU TIME: 3785841.447485 s ] <<<<< ..
* Number of generators 10485736
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.267815 GB ] [ VIRT MEM : 20.055882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30009.936729 s ] [ CPU TIME: 3785841.637741 s ] <<<<< ..
* Number of selectors 10485736
* pt2_n_tasks_max 870
* Number of tasks 13771844
* Number of fragmented tasks 60173
* Number of threads for PT2 128
* Memory (Gb) 58.37630896538496
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.534864 0.157E-02 0.724382 0.122E-01 0.019440 0.223E-03 421.0446
4 -263.536408 0.199E-02 0.738614 0.176E-01 0.019560 0.199E-03 479.3255
5 -263.537783 0.210E-02 0.749789 0.179E-01 0.019718 0.225E-03 543.2863
6 -263.537513 0.172E-02 0.749127 0.144E-01 0.019660 0.191E-03 596.8573
7 -263.537081 0.151E-02 0.748912 0.121E-01 0.019536 0.206E-03 646.9770
8 -263.537617 0.140E-02 0.755953 0.127E-01 0.019528 0.171E-03 712.6493
9 -263.537487 0.124E-02 0.753890 0.113E-01 0.019530 0.150E-03 778.2172
10 -263.537571 0.111E-02 0.754310 0.101E-01 0.019543 0.135E-03 811.5148
11 -263.537906 0.106E-02 0.758725 0.102E-01 0.019547 0.121E-03 832.8162
12 -263.537955 0.963E-03 0.759876 0.935E-02 0.019541 0.111E-03 885.1287
13 -263.538467 0.103E-02 0.763151 0.921E-02 0.019629 0.136E-03 924.2769
14 -263.538162 0.999E-03 0.760022 0.909E-02 0.019603 0.128E-03 975.3644
15 -263.537526 0.113E-02 0.754715 0.100E-01 0.019523 0.145E-03 1022.7077
16 -263.537759 0.107E-02 0.754933 0.935E-02 0.019589 0.147E-03 1027.9449
17 -263.537744 0.101E-02 0.755775 0.882E-02 0.019567 0.140E-03 1063.7385
18 -263.538132 0.103E-02 0.757812 0.856E-02 0.019636 0.150E-03 1103.7650
19 -263.538130 0.971E-03 0.757724 0.809E-02 0.019634 0.141E-03 1167.1822
20 -263.538009 0.929E-03 0.756373 0.779E-02 0.019627 0.134E-03 1206.5072
21 -263.538054 0.884E-03 0.756455 0.741E-02 0.019642 0.128E-03 1221.8964
22 -263.538198 0.855E-03 0.757951 0.722E-02 0.019654 0.123E-03 1255.8061
23 -263.538443 0.853E-03 0.759448 0.706E-02 0.019696 0.125E-03 1283.7777
24 -263.538758 0.895E-03 0.761080 0.700E-02 0.019756 0.138E-03 1317.0039
25 -263.538877 0.866E-03 0.762130 0.680E-02 0.019768 0.133E-03 1356.1071
26 -263.538511 0.910E-03 0.759649 0.699E-02 0.019715 0.138E-03 1372.7370
27 -263.538442 0.878E-03 0.758916 0.677E-02 0.019709 0.133E-03 1421.7261
28 -263.538230 0.873E-03 0.757103 0.677E-02 0.019682 0.131E-03 1473.5116
29 -263.538566 0.908E-03 0.759478 0.696E-02 0.019730 0.136E-03 1519.7627
30 -263.538661 0.882E-03 0.759839 0.673E-02 0.019751 0.133E-03 1553.5447
31 -263.538559 0.859E-03 0.759774 0.651E-02 0.019723 0.131E-03 1591.3238
32 -263.538517 0.832E-03 0.759562 0.630E-02 0.019716 0.127E-03 1628.8039
33 -263.538486 0.807E-03 0.759559 0.611E-02 0.019706 0.124E-03 1653.7891
34 -263.538452 0.784E-03 0.759042 0.594E-02 0.019708 0.120E-03 1704.6178
35 -263.538451 0.754E-03 0.758707 0.573E-02 0.019717 0.116E-03 1727.7282
36 -263.538598 0.748E-03 0.760177 0.576E-02 0.019727 0.113E-03 1752.5272
37 -263.538676 0.732E-03 0.761005 0.566E-02 0.019733 0.110E-03 1789.0069
38 -263.538477 0.739E-03 0.759591 0.569E-02 0.019702 0.112E-03 1798.0646
39 -263.538675 0.747E-03 0.761141 0.576E-02 0.019727 0.112E-03 1844.1842
40 -263.538766 0.734E-03 0.761052 0.561E-02 0.019762 0.115E-03 1912.4560
42 -263.538537 0.743E-03 0.759574 0.566E-02 0.019723 0.115E-03 1968.8952
43 -263.538653 0.734E-03 0.760093 0.555E-02 0.019747 0.115E-03 1990.7394
44 -263.538793 0.722E-03 0.761075 0.543E-02 0.019769 0.114E-03 2001.9213
45 -263.538817 0.706E-03 0.761513 0.532E-02 0.019765 0.111E-03 2052.5797
47 -263.538831 0.679E-03 0.761366 0.513E-02 0.019771 0.107E-03 2081.9379
48 -263.538837 0.665E-03 0.761487 0.503E-02 0.019772 0.105E-03 2109.9431
49 -263.538870 0.652E-03 0.761684 0.493E-02 0.019777 0.103E-03 2137.8597
50 -263.538841 0.639E-03 0.761244 0.485E-02 0.019776 0.101E-03 2169.9752
51 -263.538867 0.627E-03 0.761436 0.475E-02 0.019781 0.987E-04 2246.6933
53 -263.539032 0.617E-03 0.762516 0.466E-02 0.019808 0.971E-04 2260.2762
54 -263.539110 0.611E-03 0.763187 0.463E-02 0.019817 0.957E-04 2280.6846
55 -263.539113 0.599E-03 0.763130 0.454E-02 0.019817 0.939E-04 2306.2372
56 -263.539115 0.589E-03 0.763217 0.446E-02 0.019816 0.922E-04 2312.6214
57 -263.539028 0.585E-03 0.762544 0.443E-02 0.019804 0.914E-04 2314.7933
58 -263.539036 0.575E-03 0.762660 0.436E-02 0.019805 0.898E-04 2358.6357
60 -263.539238 0.573E-03 0.764996 0.453E-02 0.019816 0.871E-04 2381.4673
61 -263.539317 0.575E-03 0.765533 0.453E-02 0.019828 0.865E-04 2398.9164
62 -263.539284 0.566E-03 0.765344 0.446E-02 0.019823 0.852E-04 2411.4423
63 -263.539333 0.559E-03 0.765750 0.441E-02 0.019828 0.840E-04 2444.6548
64 -263.539358 0.551E-03 0.765699 0.434E-02 0.019837 0.832E-04 2457.2391
65 -263.539254 0.552E-03 0.764958 0.434E-02 0.019823 0.833E-04 2458.4871
67 -263.539301 0.538E-03 0.764769 0.421E-02 0.019843 0.828E-04 2502.2309
69 -263.539232 0.524E-03 0.764262 0.410E-02 0.019833 0.807E-04 2538.2324
71 -263.539355 0.514E-03 0.764973 0.402E-02 0.019855 0.791E-04 2575.0715
72 -263.539299 0.510E-03 0.764606 0.398E-02 0.019845 0.786E-04 2584.8032
73 -263.539332 0.504E-03 0.765018 0.394E-02 0.019847 0.775E-04 2593.6242
74 -263.539416 0.504E-03 0.765590 0.393E-02 0.019859 0.774E-04 2632.4954
75 -263.539412 0.497E-03 0.765601 0.388E-02 0.019858 0.764E-04 2648.4158
76 -263.539349 0.495E-03 0.765245 0.384E-02 0.019846 0.762E-04 2657.9475
77 -263.539254 0.498E-03 0.764637 0.384E-02 0.019830 0.770E-04 2695.9231
78 -263.539313 0.495E-03 0.765109 0.382E-02 0.019837 0.763E-04 2715.3692
79 -263.539358 0.491E-03 0.765578 0.380E-02 0.019841 0.754E-04 2728.8824
80 -263.539353 0.484E-03 0.765509 0.375E-02 0.019841 0.745E-04 2763.7875
81 -263.539368 0.478E-03 0.765446 0.369E-02 0.019846 0.739E-04 2771.6354
82 -263.539488 0.487E-03 0.766261 0.374E-02 0.019866 0.757E-04 2806.4109
84 -263.539355 0.485E-03 0.765402 0.371E-02 0.019845 0.756E-04 2823.0555
85 -263.539353 0.479E-03 0.765395 0.366E-02 0.019845 0.747E-04 2850.5163
86 -263.539335 0.473E-03 0.765302 0.362E-02 0.019842 0.739E-04 2868.8151
87 -263.539349 0.468E-03 0.765444 0.358E-02 0.019842 0.730E-04 2913.0374
89 -263.539413 0.460E-03 0.765588 0.350E-02 0.019858 0.724E-04 2931.4506
91 -263.539329 0.454E-03 0.765331 0.343E-02 0.019839 0.721E-04 2968.9371
92 -263.539303 0.450E-03 0.765468 0.340E-02 0.019829 0.720E-04 2985.3752
93 -263.539215 0.454E-03 0.764882 0.341E-02 0.019815 0.725E-04 3010.4854
94 -263.539278 0.447E-03 0.765391 0.337E-02 0.019824 0.714E-04 3012.4580
95 -263.539242 0.444E-03 0.764950 0.337E-02 0.019823 0.706E-04 3033.8431
96 -263.539238 0.439E-03 0.764913 0.333E-02 0.019823 0.699E-04 3048.5395
97 -263.539270 0.436E-03 0.765057 0.330E-02 0.019829 0.695E-04 3082.9195
98 -263.539305 0.433E-03 0.765157 0.327E-02 0.019837 0.693E-04 3085.3967
99 -263.539250 0.432E-03 0.764809 0.325E-02 0.019828 0.692E-04 3091.6940
100 -263.539288 0.429E-03 0.765116 0.324E-02 0.019833 0.687E-04 3120.4064
101 -263.539338 0.428E-03 0.765508 0.323E-02 0.019840 0.683E-04 3123.0518
103 -263.539249 0.424E-03 0.765190 0.317E-02 0.019820 0.685E-04 3153.5449
104 -263.539222 0.421E-03 0.764976 0.315E-02 0.019817 0.679E-04 3192.7249
105 -263.539326 0.430E-03 0.765464 0.316E-02 0.019838 0.704E-04 3217.7165
106 -263.539343 0.426E-03 0.765640 0.313E-02 0.019839 0.698E-04 3234.7106
107 -263.539345 0.422E-03 0.765668 0.310E-02 0.019839 0.691E-04 3248.3884
109 -263.539322 0.415E-03 0.765590 0.305E-02 0.019833 0.688E-04 3251.1555
110 -263.539350 0.412E-03 0.765664 0.302E-02 0.019841 0.686E-04 3273.2035
111 -263.539329 0.409E-03 0.765582 0.299E-02 0.019835 0.682E-04 3284.4443
112 -263.539346 0.406E-03 0.765763 0.297E-02 0.019836 0.676E-04 3305.6547
113 -263.539401 0.406E-03 0.766183 0.297E-02 0.019844 0.675E-04 3320.4884
114 -263.539416 0.403E-03 0.766306 0.295E-02 0.019846 0.669E-04 3359.4624
116 -263.539324 0.401E-03 0.765729 0.293E-02 0.019830 0.667E-04 3365.3476
117 -263.539330 0.398E-03 0.766052 0.292E-02 0.019825 0.663E-04 3374.3609
118 -263.539262 0.400E-03 0.765674 0.292E-02 0.019813 0.669E-04 3398.1683
119 -263.539238 0.398E-03 0.765467 0.290E-02 0.019810 0.664E-04 3404.2385
120 -263.539269 0.395E-03 0.765634 0.288E-02 0.019816 0.661E-04 3427.4218
121 -263.539333 0.397E-03 0.766269 0.293E-02 0.019821 0.657E-04 3438.2154
122 -263.539348 0.394E-03 0.766353 0.291E-02 0.019825 0.653E-04 3451.8141
123 -263.539353 0.390E-03 0.766396 0.287E-02 0.019826 0.650E-04 3491.6434
124 -263.539393 0.389E-03 0.766692 0.287E-02 0.019831 0.647E-04 3515.8007
125 -263.539413 0.386E-03 0.766782 0.284E-02 0.019835 0.643E-04 3536.2835
126 -263.539374 0.385E-03 0.766627 0.282E-02 0.019827 0.643E-04 3564.1255
127 -263.539425 0.385E-03 0.767146 0.285E-02 0.019831 0.639E-04 3573.9337
128 -263.539421 0.382E-03 0.767153 0.283E-02 0.019830 0.634E-04 3602.9209
129 -263.539354 0.385E-03 0.766723 0.284E-02 0.019819 0.639E-04 3609.3457
131 -263.539452 0.388E-03 0.767366 0.284E-02 0.019834 0.643E-04 3635.5102
132 -263.539466 0.385E-03 0.767315 0.282E-02 0.019840 0.641E-04 3637.5513
133 -263.539458 0.382E-03 0.767254 0.280E-02 0.019838 0.636E-04 3647.3931
134 -263.539439 0.380E-03 0.767144 0.278E-02 0.019834 0.633E-04 3658.3718
135 -263.539438 0.377E-03 0.767169 0.276E-02 0.019833 0.628E-04 3673.6895
136 -263.539422 0.374E-03 0.767121 0.274E-02 0.019829 0.625E-04 3691.2473
137 -263.539406 0.372E-03 0.766915 0.273E-02 0.019829 0.620E-04 3732.2066
138 -263.539421 0.370E-03 0.766948 0.271E-02 0.019833 0.617E-04 3768.6914
140 -263.539498 0.368E-03 0.767405 0.269E-02 0.019847 0.617E-04 3807.6556
143 -263.539471 0.361E-03 0.767519 0.263E-02 0.019837 0.605E-04 3844.7967
144 -263.539472 0.358E-03 0.767586 0.261E-02 0.019836 0.601E-04 3848.8585
145 -263.539475 0.356E-03 0.767686 0.260E-02 0.019834 0.597E-04 3850.9067
146 -263.539453 0.354E-03 0.767482 0.259E-02 0.019833 0.593E-04 3858.7298
147 -263.539475 0.352E-03 0.767725 0.258E-02 0.019833 0.589E-04 3885.3009
148 -263.539529 0.354E-03 0.768043 0.258E-02 0.019842 0.592E-04 3905.2336
149 -263.539562 0.353E-03 0.768319 0.258E-02 0.019846 0.589E-04 3945.5621
152 -263.539633 0.349E-03 0.768701 0.255E-02 0.019859 0.583E-04 3976.7403
153 -263.539631 0.347E-03 0.768714 0.253E-02 0.019858 0.579E-04 3991.0876
154 -263.539626 0.344E-03 0.768715 0.251E-02 0.019856 0.575E-04 4024.5253
155 -263.539646 0.342E-03 0.768858 0.250E-02 0.019858 0.569E-04 4044.5795
156 -263.539658 0.340E-03 0.768920 0.248E-02 0.019860 0.565E-04 4051.7458
157 -263.539667 0.338E-03 0.768945 0.247E-02 0.019862 0.562E-04 4076.7201
158 -263.539648 0.336E-03 0.768805 0.246E-02 0.019859 0.559E-04 4089.2162
159 -263.539627 0.335E-03 0.768679 0.244E-02 0.019855 0.557E-04 4101.8908
160 -263.539660 0.334E-03 0.768961 0.244E-02 0.019859 0.555E-04 4146.2603
163 -263.539653 0.328E-03 0.768774 0.240E-02 0.019861 0.545E-04 4161.0010
164 -263.539683 0.328E-03 0.768919 0.239E-02 0.019867 0.544E-04 4193.2186
167 -263.539742 0.325E-03 0.769458 0.238E-02 0.019873 0.537E-04 4200.0006
168 -263.539707 0.325E-03 0.769334 0.237E-02 0.019865 0.540E-04 4218.4183
169 -263.539739 0.321E-03 0.769583 0.234E-02 0.019870 0.536E-04 4224.9341
170 -263.539744 0.319E-03 0.769512 0.232E-02 0.019873 0.534E-04 4267.3168
171 -263.539783 0.320E-03 0.769758 0.232E-02 0.019879 0.534E-04 4279.6033
172 -263.539798 0.318E-03 0.769794 0.231E-02 0.019883 0.533E-04 4298.3494
173 -263.539798 0.316E-03 0.769757 0.230E-02 0.019883 0.530E-04 4299.4886
174 -263.539797 0.314E-03 0.769717 0.228E-02 0.019884 0.527E-04 4326.2158
175 -263.539832 0.315E-03 0.769953 0.228E-02 0.019890 0.527E-04 4358.3622
177 -263.539831 0.311E-03 0.770003 0.226E-02 0.019890 0.521E-04 4387.6454
180 -263.539817 0.307E-03 0.769911 0.223E-02 0.019887 0.515E-04 4400.7249
181 -263.539806 0.304E-03 0.769903 0.221E-02 0.019884 0.512E-04 4417.4556
182 -263.539805 0.303E-03 0.769895 0.220E-02 0.019884 0.509E-04 4434.6854
183 -263.539803 0.301E-03 0.769857 0.219E-02 0.019884 0.506E-04 4451.0312
184 -263.539812 0.300E-03 0.769934 0.218E-02 0.019885 0.504E-04 4470.4108
187 -263.539832 0.299E-03 0.770038 0.218E-02 0.019888 0.499E-04 4475.3940
188 -263.539793 0.300E-03 0.769780 0.218E-02 0.019882 0.501E-04 4502.6426
189 -263.539800 0.298E-03 0.769838 0.217E-02 0.019882 0.498E-04 4507.3177
190 -263.539813 0.297E-03 0.769924 0.216E-02 0.019884 0.496E-04 4531.8151
191 -263.539789 0.296E-03 0.769630 0.217E-02 0.019883 0.493E-04 4539.8999
192 -263.539823 0.297E-03 0.769868 0.217E-02 0.019888 0.493E-04 4549.0350
193 -263.539829 0.295E-03 0.769932 0.216E-02 0.019889 0.490E-04 4580.2442
194 -263.539811 0.294E-03 0.769777 0.216E-02 0.019887 0.488E-04 4589.5021
195 -263.539823 0.293E-03 0.769909 0.215E-02 0.019888 0.486E-04 4599.9116
196 -263.539874 0.296E-03 0.770218 0.216E-02 0.019896 0.491E-04 4611.5388
197 -263.539857 0.293E-03 0.770142 0.214E-02 0.019892 0.488E-04 4644.2404
199 -263.539897 0.293E-03 0.770348 0.214E-02 0.019900 0.488E-04 4655.7899
202 -263.539863 0.291E-03 0.770095 0.212E-02 0.019895 0.483E-04 4671.9427
203 -263.539869 0.290E-03 0.770157 0.211E-02 0.019895 0.481E-04 4684.8741
204 -263.539875 0.288E-03 0.770198 0.210E-02 0.019895 0.479E-04 4700.9677
206 -263.539878 0.286E-03 0.770267 0.208E-02 0.019895 0.474E-04 4708.0014
207 -263.539875 0.284E-03 0.770255 0.207E-02 0.019894 0.472E-04 4731.0893
208 -263.539843 0.285E-03 0.769968 0.208E-02 0.019891 0.471E-04 4738.2898
209 -263.539906 0.290E-03 0.770556 0.215E-02 0.019897 0.472E-04 4745.7713
210 -263.539892 0.289E-03 0.770518 0.214E-02 0.019893 0.471E-04 4748.2757
212 -263.539893 0.286E-03 0.770547 0.212E-02 0.019893 0.467E-04 4752.3214
213 -263.539837 0.286E-03 0.770353 0.212E-02 0.019879 0.467E-04 4769.4926
214 -263.539869 0.287E-03 0.770539 0.211E-02 0.019884 0.468E-04 4780.5786
215 -263.539879 0.285E-03 0.770650 0.211E-02 0.019885 0.466E-04 4791.3452
216 -263.539868 0.284E-03 0.770524 0.210E-02 0.019884 0.464E-04 4811.4637
217 -263.539838 0.285E-03 0.770334 0.210E-02 0.019879 0.464E-04 4826.4972
218 -263.539810 0.285E-03 0.770110 0.210E-02 0.019876 0.463E-04 4857.3600
219 -263.539803 0.283E-03 0.770004 0.210E-02 0.019877 0.461E-04 4866.8654
221 -263.539813 0.281E-03 0.769957 0.208E-02 0.019881 0.458E-04 4878.0454
222 -263.539776 0.282E-03 0.769764 0.208E-02 0.019875 0.460E-04 4887.9810
223 -263.539782 0.281E-03 0.769831 0.207E-02 0.019875 0.458E-04 4890.3884
224 -263.539810 0.281E-03 0.769944 0.206E-02 0.019881 0.459E-04 4910.3262
226 -263.539814 0.279E-03 0.769978 0.204E-02 0.019881 0.456E-04 4938.4076
228 -263.539762 0.280E-03 0.769760 0.205E-02 0.019870 0.459E-04 4953.2639
229 -263.539759 0.279E-03 0.769721 0.204E-02 0.019870 0.457E-04 4965.0665
230 -263.539753 0.278E-03 0.769649 0.203E-02 0.019869 0.455E-04 4982.7371
231 -263.539766 0.277E-03 0.769732 0.202E-02 0.019872 0.454E-04 4996.5722
232 -263.539785 0.276E-03 0.769918 0.202E-02 0.019873 0.452E-04 5009.5859
234 -263.539755 0.277E-03 0.769653 0.203E-02 0.019869 0.453E-04 5026.2063
235 -263.539758 0.276E-03 0.769708 0.202E-02 0.019869 0.451E-04 5035.4189
236 -263.539747 0.275E-03 0.769626 0.201E-02 0.019867 0.450E-04 5036.8865
237 -263.539718 0.276E-03 0.769449 0.201E-02 0.019863 0.450E-04 5056.2359
239 -263.539758 0.275E-03 0.769605 0.200E-02 0.019872 0.451E-04 5075.8880
241 -263.539758 0.274E-03 0.769673 0.199E-02 0.019870 0.449E-04 5079.0561
242 -263.539759 0.273E-03 0.769684 0.199E-02 0.019870 0.447E-04 5092.6185
244 -263.539741 0.271E-03 0.769574 0.197E-02 0.019867 0.444E-04 5106.1632
245 -263.539784 0.273E-03 0.769870 0.199E-02 0.019874 0.448E-04 5130.9237
248 -263.539783 0.270E-03 0.769746 0.197E-02 0.019877 0.444E-04 5157.6999
251 -263.539792 0.269E-03 0.769817 0.196E-02 0.019877 0.442E-04 5188.8896
254 -263.539827 0.268E-03 0.769950 0.194E-02 0.019884 0.439E-04 5200.1077
255 -263.539838 0.265E-03 0.770084 0.193E-02 0.019884 0.435E-04 5205.3101
256 -263.539846 0.264E-03 0.770123 0.192E-02 0.019885 0.433E-04 5217.7056
257 -263.539869 0.264E-03 0.770176 0.192E-02 0.019891 0.436E-04 5245.7892
259 -263.539868 0.264E-03 0.770166 0.191E-02 0.019891 0.434E-04 5256.1635
260 -263.539842 0.264E-03 0.769997 0.191E-02 0.019886 0.435E-04 5265.9897
261 -263.539824 0.264E-03 0.769887 0.191E-02 0.019883 0.434E-04 5281.0134
263 -263.539871 0.264E-03 0.770302 0.192E-02 0.019889 0.433E-04 5295.9566
264 -263.539854 0.263E-03 0.770212 0.191E-02 0.019886 0.433E-04 5311.6950
265 -263.539872 0.263E-03 0.770311 0.191E-02 0.019889 0.432E-04 5319.9322
266 -263.539860 0.262E-03 0.770230 0.190E-02 0.019887 0.432E-04 5328.6893
267 -263.539894 0.264E-03 0.770448 0.191E-02 0.019892 0.434E-04 5343.2986
268 -263.539894 0.263E-03 0.770407 0.190E-02 0.019893 0.432E-04 5359.1198
269 -263.539933 0.265E-03 0.770676 0.191E-02 0.019899 0.435E-04 5364.2178
270 -263.539930 0.264E-03 0.770657 0.190E-02 0.019898 0.433E-04 5377.3395
271 -263.539922 0.263E-03 0.770587 0.190E-02 0.019897 0.432E-04 5387.2858
272 -263.539915 0.262E-03 0.770524 0.189E-02 0.019897 0.430E-04 5400.0163
273 -263.539903 0.261E-03 0.770413 0.189E-02 0.019895 0.429E-04 5401.5949
274 -263.539935 0.259E-03 0.770633 0.188E-02 0.019900 0.423E-04 5403.0150
275 -263.539913 0.259E-03 0.770471 0.188E-02 0.019896 0.422E-04 5428.0575
277 -263.539902 0.258E-03 0.770281 0.187E-02 0.019897 0.419E-04 5442.1509
278 -263.539911 0.257E-03 0.770336 0.187E-02 0.019899 0.418E-04 5459.0487
279 -263.539903 0.256E-03 0.770300 0.186E-02 0.019897 0.417E-04 5477.8220
281 -263.539961 0.258E-03 0.770680 0.187E-02 0.019907 0.419E-04 5498.6232
284 -263.539980 0.256E-03 0.770692 0.185E-02 0.019912 0.418E-04 5500.8190
285 -263.539963 0.256E-03 0.770608 0.185E-02 0.019908 0.418E-04 5503.2524
286 -263.539973 0.255E-03 0.770623 0.184E-02 0.019911 0.417E-04 5510.2964
287 -263.539988 0.255E-03 0.770802 0.184E-02 0.019912 0.416E-04 5526.4866
288 -263.539980 0.254E-03 0.770735 0.184E-02 0.019911 0.415E-04 5529.6327
289 -263.539990 0.253E-03 0.770816 0.183E-02 0.019912 0.414E-04 5549.2958
290 -263.539996 0.252E-03 0.770886 0.183E-02 0.019913 0.412E-04 5565.0832
292 -263.539999 0.251E-03 0.770905 0.182E-02 0.019913 0.410E-04 5582.2706
294 -263.540007 0.248E-03 0.771005 0.179E-02 0.019913 0.405E-04 5595.0814
296 -263.540030 0.246E-03 0.771206 0.178E-02 0.019916 0.403E-04 5619.0944
297 -263.540024 0.246E-03 0.771187 0.178E-02 0.019914 0.402E-04 5622.9104
298 -263.540009 0.245E-03 0.771105 0.177E-02 0.019911 0.401E-04 5637.9445
299 -263.540003 0.245E-03 0.771057 0.177E-02 0.019910 0.400E-04 5649.6743
301 -263.539976 0.244E-03 0.770861 0.177E-02 0.019906 0.399E-04 5654.3660
302 -263.539977 0.243E-03 0.770885 0.176E-02 0.019906 0.398E-04 5664.1934
303 -263.539966 0.243E-03 0.770786 0.176E-02 0.019905 0.397E-04 5686.0621
305 -263.539962 0.242E-03 0.770626 0.175E-02 0.019907 0.396E-04 5687.9267
306 -263.539947 0.242E-03 0.770489 0.175E-02 0.019905 0.395E-04 5702.4861
307 -263.539943 0.241E-03 0.770432 0.175E-02 0.019906 0.394E-04 5715.5249
308 -263.539938 0.240E-03 0.770351 0.174E-02 0.019906 0.392E-04 5733.5307
309 -263.539948 0.240E-03 0.770396 0.174E-02 0.019908 0.391E-04 5734.6354
310 -263.539950 0.239E-03 0.770420 0.173E-02 0.019907 0.390E-04 5759.8555
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.990669242067231E-002
-------
.. >>>>> [ RES MEM : 10.540997 GB ] [ VIRT MEM : 22.260571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35812.114263 s ] [ CPU TIME: 4449767.272862 s ] <<<<< ..
* Number of generators 10485736
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.484203 GB ] [ VIRT MEM : 22.200012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35812.392008 s ] [ CPU TIME: 4449767.550397 s ] <<<<< ..
* Number of selectors 10485736
* 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 -263.41988649
# PT2 -0.12006274 0.00023809
# rPT2 -0.11771934 0.00023344
#
# E+PT2 -263.53994924 0.00023809
# E+rPT2 -263.53760584 0.00023344
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.372093239424355E-003
E = -263.419886494718
Variance = 0.770433205845768 +/- 1.726986523682619E-003
PT norm = 0.141091078458818 +/- 1.378449902320750E-004
PT2 = -0.120062744945725 +/- 2.380879007526957E-004
rPT2 = -0.117719342208418 +/- 2.334408652497532E-004
E+PT2 = -263.539949239664 +/- 2.380879007526957E-004
E+rPT2 = -263.537605836927 +/- 2.334408652497532E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.36709771514
Vee = 295.598576429218
Vecp = 0.000000000000000E+000
T = 263.078341517729
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1243 -263.57493978
-0.1299 -263.58338295
-0.1359 -263.58494583
-0.1425 -263.58595190
-0.1546 -263.58524168
-0.1887 -263.57459672
-0.2422 -263.57025713
=========== ===================
Wall time: 9:57:09
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