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Added outputs in output
2021-06-21 14:01:29 +02:00
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform furan
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 21/05/2021 02:57:53
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : furan
Task server running : tcp://10.131.0.31:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000271 s ] [ CPU TIME: 0.022623 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016277 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036776 s ] [ CPU TIME: 0.296376 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041356 s ] [ CPU TIME: 0.880212 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042868 s ] [ CPU TIME: 1.072838 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044031 s ] [ CPU TIME: 1.221270 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016655 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047303 s ] [ CPU TIME: 1.631671 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016655 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047986 s ] [ CPU TIME: 1.719074 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016655 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048710 s ] [ CPU TIME: 1.808711 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052451 s ] [ CPU TIME: 2.242881 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055686 s ] [ CPU TIME: 2.639531 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059927 s ] [ CPU TIME: 3.131881 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061034 s ] [ CPU TIME: 3.272248 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017017 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064152 s ] [ CPU TIME: 3.661590 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138307 s ] [ CPU TIME: 8.551187 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.172250 s ] [ CPU TIME: 12.866805 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221441 s ] [ CPU TIME: 19.114781 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019749 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.224879 s ] [ CPU TIME: 19.553244 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228192 s ] [ CPU TIME: 19.974923 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0737 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 64.6799888610840 MB
Number of AO integrals : 5467665
cpu time : 218.936299000000 s
wall time : 2.02023887634277 s ( x 108.371490898314 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.109741 GB ] [ VIRT MEM : 8.890354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.067095 s ] [ CPU TIME: 220.548424 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.625870 GB ] [ VIRT MEM : 10.949020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.161181 s ] [ CPU TIME: 227.332651 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.625870 GB ] [ VIRT MEM : 10.949020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.161936 s ] [ CPU TIME: 227.432889 s ] <<<<< ..
15.78947 % in 2.31103301048279 s 83.5171623229980 MB
Molecular integrals provided:
Size of MO map 83.5768051147461 MB
Number of MO integrals: 4410761
cpu time : 259.978949000000 s
wall time : 2.76176095008850 s ( x 94.1352107218653 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.488136 GB ] [ VIRT MEM : 9.370590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.833874 s ] [ CPU TIME: 481.162217 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.488136 GB ] [ VIRT MEM : 9.370590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.919393 s ] [ CPU TIME: 492.021798 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.488136 GB ] [ VIRT MEM : 9.370590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.921340 s ] [ CPU TIME: 492.272300 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.488136 GB ] [ VIRT MEM : 9.370590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.922093 s ] [ CPU TIME: 492.366888 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.491192 GB ] [ VIRT MEM : 9.373577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.925608 s ] [ CPU TIME: 492.816258 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.491936 GB ] [ VIRT MEM : 9.373577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.961252 s ] [ CPU TIME: 497.345499 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.491936 GB ] [ VIRT MEM : 9.373577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.964552 s ] [ CPU TIME: 497.765596 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.083996 GB ] [ VIRT MEM : 11.493824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.094389 s ] [ CPU TIME: 514.374233 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.083996 GB ] [ VIRT MEM : 11.493824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.098509 s ] [ CPU TIME: 514.903227 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.083996 GB ] [ VIRT MEM : 11.493824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.103774 s ] [ CPU TIME: 515.573373 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.090004 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.127609 s ] [ CPU TIME: 518.603807 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.090145 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.171068 s ] [ CPU TIME: 524.166424 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.090145 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.171874 s ] [ CPU TIME: 524.268726 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.090229 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.264936 s ] [ CPU TIME: 536.130384 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.090229 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.265831 s ] [ CPU TIME: 536.243438 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.090229 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.266077 s ] [ CPU TIME: 536.276981 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297632074
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.090229 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.266836 s ] [ CPU TIME: 536.371041 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.095856 GB ] [ VIRT MEM : 11.561752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.322890 s ] [ CPU TIME: 543.494115 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.561886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.603233 s ] [ CPU TIME: 579.088314 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.604196 s ] [ CPU TIME: 579.211359 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.604841 s ] [ CPU TIME: 579.293564 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.605605 s ] [ CPU TIME: 579.391041 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.606395 s ] [ CPU TIME: 579.491202 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.607051 s ] [ CPU TIME: 579.575271 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.607729 s ] [ CPU TIME: 579.660748 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.608507 s ] [ CPU TIME: 579.758179 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.609235 s ] [ CPU TIME: 579.854419 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.609901 s ] [ CPU TIME: 579.937705 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.139530 GB ] [ VIRT MEM : 11.623524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.621967 s ] [ CPU TIME: 581.448170 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.139664 GB ] [ VIRT MEM : 11.623524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.622427 s ] [ CPU TIME: 581.507063 s ] <<<<< ..
* Energy of state 1 -228.6433125748642
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.623714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.686570 s ] [ CPU TIME: 589.661281 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.623714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.687195 s ] [ CPU TIME: 589.743442 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.623714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.687859 s ] [ CPU TIME: 589.826045 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.623714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.688566 s ] [ CPU TIME: 589.916272 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.626701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.689189 s ] [ CPU TIME: 589.996372 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.139961 GB ] [ VIRT MEM : 11.633694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.690061 s ] [ CPU TIME: 590.107022 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6433125748642
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.143951 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.728896 s ] [ CPU TIME: 593.213914 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.144115 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.971164 s ] [ CPU TIME: 615.537677 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.144115 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.971742 s ] [ CPU TIME: 615.537956 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.144115 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.972368 s ] [ CPU TIME: 615.538182 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.144115 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.975333 s ] [ CPU TIME: 615.538414 s ] <<<<< ..
Overlap of perturbed states:
0.414052905044142
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3681953140892980E-12
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64331257
# PT2 -0.87322786 0.00000000
# rPT2 -0.61753549 0.00000000
#
# E+PT2 -229.51654044 0.00000000
# E+rPT2 -229.26084807 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.643312574864
Variance = 2.47476491441452 +/- 0.000000000000000E+000
PT norm = 0.643469428212516 +/- 0.000000000000000E+000
PT2 = -0.873227860289867 +/- 0.000000000000000E+000
rPT2 = -0.617535494729321 +/- 0.000000000000000E+000
E+PT2 = -229.516540435154 +/- 0.000000000000000E+000
E+rPT2 = -229.260848069594 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.144386 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.190154 s ] [ CPU TIME: 615.756029 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 161.108229763207
Ven = -857.667399558101
Vee = 239.450164385834
Vecp = 0.000000000000000E+000
T = 228.465692834196
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.154160 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.353656 s ] [ CPU TIME: 636.476781 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.154163 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.357159 s ] [ CPU TIME: 636.921070 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.154163 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.361030 s ] [ CPU TIME: 637.409046 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.154163 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.381693 s ] [ CPU TIME: 640.014807 s ] <<<<< ..
* Saved determinants 5
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.155685 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.453938 s ] [ CPU TIME: 649.196773 s ] <<<<< ..
* Energy of state 1 -228.6640226984767
* S^2 of state 1 0.1438060332923075E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.155869 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.505957 s ] [ CPU TIME: 655.813907 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 1.155869 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.506355 s ] [ CPU TIME: 655.867771 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6640226984767
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.352631493825264
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3284113100115178E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.66402270
# PT2 -0.82497711 0.00000000
# rPT2 -0.60990530 0.00000000
#
# E+PT2 -229.48899981 0.00000000
# E+rPT2 -229.27392799 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.438060332923075E-002
E = -228.664022698477
Variance = 2.43999297891688 +/- 0.000000000000000E+000
PT norm = 0.593827831804189 +/- 0.000000000000000E+000
PT2 = -0.824977111862699 +/- 0.000000000000000E+000
rPT2 = -0.609905296179117 +/- 0.000000000000000E+000
E+PT2 = -229.488999810339 +/- 0.000000000000000E+000
E+rPT2 = -229.273927994656 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.620288710250
Vee = 239.372218820204
Vecp = 0.000000000000000E+000
T = 228.475817428362
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6175 -230.31944673
=========== ===================
* Saved determinants 10
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.163586 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.006729 s ] [ CPU TIME: 712.244691 s ] <<<<< ..
* Energy of state 1 -228.6741277855683
* S^2 of state 1 0.2060255608830504E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.163597 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.177286 s ] [ CPU TIME: 733.915938 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 6
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 1.163597 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.177744 s ] [ CPU TIME: 733.974441 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6741277855683
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.329692400260361
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4850396168277338E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.67412779
# PT2 -0.80379648 0.00000000
# rPT2 -0.60449806 0.00000000
#
# E+PT2 -229.47792427 0.00000000
# E+rPT2 -229.27862585 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.060255608830504E-002
E = -228.674127785568
Variance = 2.42033322312460 +/- 0.000000000000000E+000
PT norm = 0.574188471027032 +/- 0.000000000000000E+000
PT2 = -0.803796480889812 +/- 0.000000000000000E+000
rPT2 = -0.604498063411075 +/- 0.000000000000000E+000
E+PT2 = -229.477924266458 +/- 0.000000000000000E+000
E+rPT2 = -229.278625848979 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.587229034226
Vee = 239.327891001112
Vecp = 0.000000000000000E+000
T = 228.476980484339
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6099 -229.80381941
-0.6175 -230.11791588
=========== ===================
* Saved determinants 20
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.165562 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.820831 s ] [ CPU TIME: 806.763371 s ] <<<<< ..
* Energy of state 1 -228.6830282039057
* S^2 of state 1 0.1490085709798780E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.165581 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.874714 s ] [ CPU TIME: 813.609327 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
.. >>>>> [ RES MEM : 1.165581 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.875132 s ] [ CPU TIME: 813.665037 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6830282039057
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.315331559280940
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6231405158345451E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.68302820
# PT2 -0.78608246 0.00000000
# rPT2 -0.59763065 0.00000000
#
# E+PT2 -229.46911066 0.00000000
# E+rPT2 -229.28065886 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.490085709798780E-002
E = -228.683028203906
Variance = 2.40005576262143 +/- 0.000000000000000E+000
PT norm = 0.561543906814899 +/- 0.000000000000000E+000
PT2 = -0.786082457545836 +/- 0.000000000000000E+000
rPT2 = -0.597630652134256 +/- 0.000000000000000E+000
E+PT2 = -229.469110661452 +/- 0.000000000000000E+000
E+rPT2 = -229.280658856040 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.648374325890
Vee = 239.351910230992
Vecp = 0.000000000000000E+000
T = 228.505206127785
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6045 -229.45757957
-0.6099 -229.60221977
-0.6175 -229.87835999
=========== ===================
* Saved determinants 40
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.170139 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.509421 s ] [ CPU TIME: 885.400054 s ] <<<<< ..
* Energy of state 1 -228.6929789064398
* S^2 of state 1 0.8282879161219935E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.170185 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.666618 s ] [ CPU TIME: 905.347124 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 21
* Number of unique alpha determinants 21
.. >>>>> [ RES MEM : 1.170185 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.667034 s ] [ CPU TIME: 905.402998 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6929789064398
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.301894264569384
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7771932888294322E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.69297891
# PT2 -0.76731177 0.00000000
# rPT2 -0.58938102 0.00000000
#
# E+PT2 -229.46029068 0.00000000
# E+rPT2 -229.28235993 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.282879161219935E-003
E = -228.692978906440
Variance = 2.36996461324501 +/- 0.000000000000000E+000
PT norm = 0.549449055481383 +/- 0.000000000000000E+000
PT2 = -0.767311774389981 +/- 0.000000000000000E+000
rPT2 = -0.589381023691489 +/- 0.000000000000000E+000
E+PT2 = -229.460290680830 +/- 0.000000000000000E+000
E+rPT2 = -229.282359930131 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.707366052888
Vee = 239.369527167265
Vecp = 0.000000000000000E+000
T = 228.536630215975
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5976 -229.40389035
-0.6045 -229.42724753
-0.6099 -229.51113469
-0.6175 -229.70911154
=========== ===================
* Saved determinants 80
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.174541 GB ] [ VIRT MEM : 11.814262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.585415 s ] [ CPU TIME: 999.893710 s ] <<<<< ..
* Energy of state 1 -228.7057098881484
* S^2 of state 1 0.7086011760535781E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.174763 GB ] [ VIRT MEM : 11.814262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.649295 s ] [ CPU TIME: 1007.966576 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 38
* Number of unique alpha determinants 39
.. >>>>> [ RES MEM : 1.174763 GB ] [ VIRT MEM : 11.814262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.649804 s ] [ CPU TIME: 1008.032282 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7057098881484
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.287146569708176
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9738720196240089E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.70570989
# PT2 -0.74437794 0.00000000
# rPT2 -0.57831637 0.00000000
#
# E+PT2 -229.45008783 0.00000000
# E+rPT2 -229.28402626 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 7.086011760535781E-003
E = -228.705709888148
Variance = 2.33499962367346 +/- 0.000000000000000E+000
PT norm = 0.535860587940722 +/- 0.000000000000000E+000
PT2 = -0.744377937273935 +/- 0.000000000000000E+000
rPT2 = -0.578316374212691 +/- 0.000000000000000E+000
E+PT2 = -229.450087825422 +/- 0.000000000000000E+000
E+rPT2 = -229.284026262361 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.690720916437
Vee = 239.334560372619
Vecp = 0.000000000000000E+000
T = 228.542220892462
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5894 -229.37112050
-0.5976 -229.38416977
-0.6045 -229.40160830
-0.6099 -229.45341419
-0.6175 -229.58741383
=========== ===================
* Saved determinants 160
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.180168 GB ] [ VIRT MEM : 11.992149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.457663 s ] [ CPU TIME: 1101.462566 s ] <<<<< ..
* Energy of state 1 -228.7226601817022
* S^2 of state 1 0.1746263670453742E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.180229 GB ] [ VIRT MEM : 11.992149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.599323 s ] [ CPU TIME: 1119.346590 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 65
* Number of unique alpha determinants 65
.. >>>>> [ RES MEM : 1.180229 GB ] [ VIRT MEM : 11.992149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.600004 s ] [ CPU TIME: 1119.434910 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7226601817022
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.270127560383422
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1234013342415361
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.72266018
# PT2 -0.71591609 0.00000000
# rPT2 -0.56365684 0.00000000
#
# E+PT2 -229.43857627 0.00000000
# E+rPT2 -229.28631702 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.746263670453742E-002
E = -228.722660181702
Variance = 2.28172600868191 +/- 0.000000000000000E+000
PT norm = 0.519737972812668 +/- 0.000000000000000E+000
PT2 = -0.715916088884717 +/- 0.000000000000000E+000
rPT2 = -0.563656841418825 +/- 0.000000000000000E+000
E+PT2 = -229.438576270587 +/- 0.000000000000000E+000
E+rPT2 = -229.286317023121 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.689393232824
Vee = 239.305163637206
Vecp = 0.000000000000000E+000
T = 228.553339650709
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5783 -229.37439643
-0.5894 -229.37308535
-0.5976 -229.37874707
-0.6045 -229.38921520
-0.6099 -229.42096356
-0.6175 -229.50821775
=========== ===================
* Saved determinants 320
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.189980 GB ] [ VIRT MEM : 12.205616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.522014 s ] [ CPU TIME: 1227.496180 s ] <<<<< ..
* Energy of state 1 -228.7465251663116
* S^2 of state 1 0.2451943585898327E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.190144 GB ] [ VIRT MEM : 12.205616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.812476 s ] [ CPU TIME: 1264.235831 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 114
* Number of unique alpha determinants 114
.. >>>>> [ RES MEM : 1.190144 GB ] [ VIRT MEM : 12.205616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.813046 s ] [ CPU TIME: 1264.312113 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7465251663116
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.247648106906360
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1596215074851886
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.74652517
# PT2 -0.67796663 0.00000000
# rPT2 -0.54339571 0.00000000
#
# E+PT2 -229.42449179 0.00000000
# E+rPT2 -229.28992087 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.451943585898327E-002
E = -228.746525166312
Variance = 2.21677672269152 +/- 0.000000000000000E+000
PT norm = 0.497642549332712 +/- 0.000000000000000E+000
PT2 = -0.677966625897650 +/- 0.000000000000000E+000
rPT2 = -0.543395707607589 +/- 0.000000000000000E+000
E+PT2 = -229.424491792209 +/- 0.000000000000000E+000
E+rPT2 = -229.289920873919 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.688459690785
Vee = 239.266714063692
Vecp = 0.000000000000000E+000
T = 228.566990697574
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5637 -229.38657475
-0.5783 -229.38189833
-0.5894 -229.37920884
-0.5976 -229.38085174
-0.6045 -229.38626519
-0.6099 -229.40505810
-0.6175 -229.45979843
=========== ===================
* Saved determinants 640
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.207661 GB ] [ VIRT MEM : 12.763885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.061694 s ] [ CPU TIME: 1421.753902 s ] <<<<< ..
* Energy of state 1 -228.7790131056168
* S^2 of state 1 0.2695301391600919E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.208328 GB ] [ VIRT MEM : 12.763885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.144315 s ] [ CPU TIME: 1431.865364 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 210
* Number of unique alpha determinants 209
.. >>>>> [ RES MEM : 1.208443 GB ] [ VIRT MEM : 12.763885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.145309 s ] [ CPU TIME: 1431.995103 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7790131056168
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.221103809909872
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2081172321326381
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.77901311
# PT2 -0.63050275 0.00000000
# rPT2 -0.51633837 0.00000000
#
# E+PT2 -229.40951585 0.00000000
# E+rPT2 -229.29535147 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.695301391600919E-002
E = -228.779013105617
Variance = 2.12604643010973 +/- 0.000000000000000E+000
PT norm = 0.470216769064941 +/- 0.000000000000000E+000
PT2 = -0.630502747789750 +/- 0.000000000000000E+000
rPT2 = -0.516338367526907 +/- 0.000000000000000E+000
E+PT2 = -229.409515853407 +/- 0.000000000000000E+000
E+rPT2 = -229.295351473144 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.804965722244
Vee = 239.294710552352
Vecp = 0.000000000000000E+000
T = 228.623012301068
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5434 -229.39898423
-0.5637 -229.39413478
-0.5783 -229.38991871
-0.5894 -229.38692468
-0.5976 -229.38663217
-0.6045 -229.38899901
-0.6099 -229.39983374
=========== ===================
* Number of unique alpha determinants 369
* Number of unique beta determinants 369
* Saved determinants 1280
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.841521 s ] [ CPU TIME: 1629.932384 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.842412 s ] [ CPU TIME: 1630.049201 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.843059 s ] [ CPU TIME: 1630.134365 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.843762 s ] [ CPU TIME: 1630.223373 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.845077 s ] [ CPU TIME: 1630.391314 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.845327 s ] [ CPU TIME: 1630.424748 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) 0.3873325884342194E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -228.7790131056 0.026953 0.191E-01
1 -228.8192699154 0.032335 0.119E-03
2 -228.8194399959 0.032696 0.178E-05
3 -228.8194424754 0.032683 0.490E-07
4 -228.8194425389 0.032683 0.861E-09
5 -228.8194425402 0.032684 0.132E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.217152 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.860356 s ] [ CPU TIME: 1632.341711 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.217152 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.860662 s ] [ CPU TIME: 1632.381685 s ] <<<<< ..
* Energy of state 1 -228.8194425402302
* S^2 of state 1 0.3268393965545174E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.217342 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.047364 s ] [ CPU TIME: 1655.680507 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 55
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.217342 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.053798 s ] [ CPU TIME: 1656.502215 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8194425402302
.. >>>>> [ RES MEM : 1.217342 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.055456 s ] [ CPU TIME: 1656.712927 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 55
.. >>>>> [ RES MEM : 1.217342 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.061129 s ] [ CPU TIME: 1657.438574 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) 0.3234638124704361E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.394711 0.542E-03 2.010503 0.182E-02 0.192770 0.173E-03 1.1380
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.192799546576751
-------
.. >>>>> [ RES MEM : 1.237869 GB ] [ VIRT MEM : 12.793171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.434597 s ] [ CPU TIME: 1830.612598 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 55
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.237869 GB ] [ VIRT MEM : 12.793171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.441902 s ] [ CPU TIME: 1831.556185 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2674788551971869
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.81944254
# PT2 -0.57534908 0.00009577
# rPT2 -0.48235186 0.00008029
#
# E+PT2 -229.39479162 0.00009577
# E+rPT2 -229.30179440 0.00008029
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.268393965545174E-002
E = -228.819442540230
Variance = 2.01127860160138 +/- 5.111425691285077E-004
PT norm = 0.439089451680123 +/- 3.243922490716786E-005
PT2 = -0.575349082347144 +/- 9.576784772651353E-005
rPT2 = -0.482351862052895 +/- 8.028829990869830E-005
E+PT2 = -229.394791622577 +/- 9.576784772651353E-005
E+rPT2 = -229.301794402283 +/- 8.028829990869830E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.694660479287
Vee = 239.155849797331
Vecp = 0.000000000000000E+000
T = 228.611138378519
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5163 -229.39323537
-0.5434 -229.39556528
-0.5637 -229.39420535
-0.5783 -229.39197640
-0.5894 -229.38999355
-0.5976 -229.38945928
-0.6045 -229.39059986
=========== ===================
* Number of unique alpha determinants 606
* Number of unique beta determinants 606
* Saved determinants 2560
.. >>>>> [ RES MEM : 1.239967 GB ] [ VIRT MEM : 12.793171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.614340 s ] [ CPU TIME: 1852.720960 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) 0.6910230964422226E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -228.8194425402 0.032684 0.219E-01
1 -228.8692566281 0.040114 0.844E-03
2 -228.8696799406 0.039885 0.191E-04
3 -228.8697002801 0.040048 0.354E-06
4 -228.8697008067 0.040055 0.668E-08
5 -228.8697008173 0.040056 0.952E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.241501 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.632681 s ] [ CPU TIME: 1855.067803 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.241501 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.632938 s ] [ CPU TIME: 1855.104077 s ] <<<<< ..
* Energy of state 1 -228.8697008173136
* S^2 of state 1 0.4005626098494847E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.241631 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.206023 s ] [ CPU TIME: 1920.724302 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 71
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.241638 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.211404 s ] [ CPU TIME: 1921.410093 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8697008173136
.. >>>>> [ RES MEM : 1.241837 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.213458 s ] [ CPU TIME: 1921.674354 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 71
.. >>>>> [ RES MEM : 1.241837 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.217594 s ] [ CPU TIME: 1922.203093 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) 0.5690049082040786E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.380850 0.656E-03 1.868804 0.146E-02 0.161938 0.208E-03 1.8145
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.161912538799425
-------
.. >>>>> [ RES MEM : 1.285217 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.288932 s ] [ CPU TIME: 2184.027656 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 71
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.285217 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.293589 s ] [ CPU TIME: 2184.630382 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3397915037186279
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.86970082
# PT2 -0.51108825 0.00006818
# rPT2 -0.43986809 0.00005868
#
# E+PT2 -229.38078907 0.00006818
# E+rPT2 -229.30956891 0.00005868
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.005626098494847E-002
E = -228.869700817314
Variance = 1.86840421043560 +/- 4.760484130250863E-004
PT norm = 0.402383571731532 +/- 2.601786675028135E-005
PT2 = -0.511088253922923 +/- 6.817841325893748E-005
rPT2 = -0.439868094074462 +/- 5.867774981530410E-005
E+PT2 = -229.380789071237 +/- 6.817841325893748E-005
E+rPT2 = -229.309568911388 +/- 5.867774981530410E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.689783972083
Vee = 239.075489947814
Vecp = 0.000000000000000E+000
T = 228.636363443749
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4824 -229.39006456
-0.5163 -229.39133363
-0.5434 -229.39299925
-0.5637 -229.39281721
-0.5783 -229.39177724
-0.5894 -229.39063771
-0.5976 -229.39025452
=========== ===================
* Number of unique alpha determinants 1003
* Number of unique beta determinants 1003
* Saved determinants 5120
.. >>>>> [ RES MEM : 1.287941 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.491010 s ] [ CPU TIME: 2208.239433 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) 0.1257987320423126E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -228.8697008173 0.040056 0.241E-01
1 -228.9297253435 0.045340 0.126E-02
2 -228.9302581320 0.043937 0.384E-04
3 -228.9303021828 0.044335 0.447E-06
4 -228.9303029737 0.044365 0.104E-07
5 -228.9303029928 0.044364 0.206E-09
6 -228.9303029932 0.044365 0.409E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.533566 s ] [ CPU TIME: 2213.684008 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.533836 s ] [ CPU TIME: 2213.724145 s ] <<<<< ..
* Energy of state 1 -228.9303029931937
* S^2 of state 1 0.4436479869517652E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.292332 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.862288 s ] [ CPU TIME: 2253.691317 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 88
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.292332 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.866214 s ] [ CPU TIME: 2254.193987 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9303029931937
.. >>>>> [ RES MEM : 1.292683 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.868857 s ] [ CPU TIME: 2254.533016 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 88
.. >>>>> [ RES MEM : 1.292683 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.871402 s ] [ CPU TIME: 2254.855190 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) 0.1060082629323006
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.370677 0.169E-02 1.706222 0.755E-02 0.130528 0.449E-03 3.3934
46 -229.370419 0.112E-03 1.702729 0.823E-03 0.130520 0.306E-04 4.3936
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.130520208026686
-------
.. >>>>> [ RES MEM : 1.400383 GB ] [ VIRT MEM : 12.958775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.530463 s ] [ CPU TIME: 2847.545209 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 88
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.400383 GB ] [ VIRT MEM : 12.958775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.532928 s ] [ CPU TIME: 2847.864087 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4243652264615993
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.93030299
# PT2 -0.44010161 0.00009312
# rPT2 -0.38929124 0.00008237
#
# E+PT2 -229.37040460 0.00009312
# E+rPT2 -229.31959423 0.00008237
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.436479869517652E-002
E = -228.930302993194
Variance = 1.70245948651851 +/- 7.727558373526298E-004
PT norm = 0.361275806035619 +/- 3.638919454416535E-005
PT2 = -0.440101611605138 +/- 9.311773375367839E-005
rPT2 = -0.389291238210887 +/- 8.236715548518556E-005
E+PT2 = -229.370404604799 +/- 9.311773375367839E-005
E+rPT2 = -229.319594231405 +/- 8.236715548518556E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.714294882869
Vee = 238.995097944865
Vecp = 0.000000000000000E+000
T = 228.680664181602
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4399 -229.39675935
-0.4824 -229.39403282
-0.5163 -229.39350426
-0.5434 -229.39392943
-0.5637 -229.39367632
-0.5783 -229.39295382
-0.5894 -229.39214474
=========== ===================
* Number of unique alpha determinants 1692
* Number of unique beta determinants 1693
* Saved determinants 10240
.. >>>>> [ RES MEM : 1.401554 GB ] [ VIRT MEM : 12.958775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.382512 s ] [ CPU TIME: 2932.898556 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) 0.2337326854467392E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -228.9303029932 0.044365 0.255E-01
1 -228.9991915194 0.045102 0.114E-02
2 -228.9998292499 0.043403 0.399E-04
3 -228.9998751813 0.043586 0.774E-06
4 -228.9998765264 0.043587 0.192E-07
5 -228.9998765622 0.043584 0.385E-09
6 -228.9998765629 0.043584 0.662E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.410328 GB ] [ VIRT MEM : 12.968563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.460195 s ] [ CPU TIME: 2942.832661 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.408020 GB ] [ VIRT MEM : 12.963669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.460990 s ] [ CPU TIME: 2942.938588 s ] <<<<< ..
* Energy of state 1 -228.9998765629405
* S^2 of state 1 0.4358438465237695E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.408020 GB ] [ VIRT MEM : 12.963669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.762366 s ] [ CPU TIME: 2977.591946 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.408020 GB ] [ VIRT MEM : 12.963669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.766480 s ] [ CPU TIME: 2978.117326 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -228.9998765629405
.. >>>>> [ RES MEM : 1.409401 GB ] [ VIRT MEM : 12.963669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.770765 s ] [ CPU TIME: 2978.668908 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.405796 GB ] [ VIRT MEM : 12.959759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.772341 s ] [ CPU TIME: 2978.870903 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10668
* Number of fragmented tasks 428
* Number of threads for PT2 128
* Memory (Gb) 0.2042894691228866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.363942 0.181E-02 1.506433 0.779E-02 0.099854 0.490E-03 3.5139
27 -229.364298 0.353E-03 1.513985 0.233E-02 0.099778 0.651E-04 4.7940
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.980500866653183E-002
-------
.. >>>>> [ RES MEM : 1.641285 GB ] [ VIRT MEM : 13.193649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.028962 s ] [ CPU TIME: 3647.795465 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.641285 GB ] [ VIRT MEM : 13.193649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.030192 s ] [ CPU TIME: 3647.955708 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5181982773636974
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.99987656
# PT2 -0.36460746 0.00032331
# rPT2 -0.33152010 0.00029397
#
# E+PT2 -229.36448403 0.00032331
# E+rPT2 -229.33139666 0.00029397
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.358438465237695E-002
E = -228.999876562940
Variance = 1.51530604103538 +/- 2.219351192376382E-003
PT norm = 0.315919307207603 +/- 9.193915365928946E-005
PT2 = -0.364607464233366 +/- 3.233092392470064E-004
rPT2 = -0.331520097981221 +/- 2.939696007013147E-004
E+PT2 = -229.364484027174 +/- 3.233092392470064E-004
E+rPT2 = -229.331396660922 +/- 2.939696007013147E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.652155407787
Vee = 238.843158003192
Vecp = 0.000000000000000E+000
T = 228.700891078448
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3893 -229.39912499
-0.4399 -229.39815582
-0.4824 -229.39641180
-0.5163 -229.39561269
-0.5434 -229.39551069
-0.5637 -229.39515975
-0.5783 -229.39456830
=========== ===================
* Number of unique alpha determinants 2942
* Number of unique beta determinants 2940
* Saved determinants 20480
.. >>>>> [ RES MEM : 1.644894 GB ] [ VIRT MEM : 13.189739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.860891 s ] [ CPU TIME: 3738.294312 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) 0.4427244886755943E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -228.9998765629 0.043584 0.247E-01
1 -229.0739828438 0.039892 0.110E-02
2 -229.0746769570 0.038343 0.419E-04
3 -229.0747299851 0.038336 0.823E-06
4 -229.0747315994 0.038307 0.228E-07
5 -229.0747316439 0.038303 0.594E-09
6 -229.0747316451 0.038302 0.124E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.658165 GB ] [ VIRT MEM : 13.212215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.019058 s ] [ CPU TIME: 3758.534474 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.650894 GB ] [ VIRT MEM : 13.196575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.020441 s ] [ CPU TIME: 3758.714720 s ] <<<<< ..
* Energy of state 1 -229.0747316450857
* S^2 of state 1 0.3830215537487912E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.651707 GB ] [ VIRT MEM : 13.196575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.475892 s ] [ CPU TIME: 3811.392367 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.651707 GB ] [ VIRT MEM : 13.196575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.481869 s ] [ CPU TIME: 3812.158998 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.0747316450857
.. >>>>> [ RES MEM : 1.646343 GB ] [ VIRT MEM : 13.192028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.488083 s ] [ CPU TIME: 3812.955685 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.642612 GB ] [ VIRT MEM : 13.188293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.489864 s ] [ CPU TIME: 3813.184076 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21704
* Number of fragmented tasks 612
* Number of threads for PT2 128
* Memory (Gb) 0.4007848486304283
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.364290 0.487E-03 1.302466 0.368E-02 0.072470 0.280E-03 4.5447
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.217630302111962E-002
-------
.. >>>>> [ RES MEM : 2.047363 GB ] [ VIRT MEM : 13.580200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.960887 s ] [ CPU TIME: 4510.414661 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.047363 GB ] [ VIRT MEM : 13.580200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.962866 s ] [ CPU TIME: 4510.671553 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6162845135405925
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.07473165
# PT2 -0.28800075 0.00032905
# rPT2 -0.26861324 0.00030690
#
# E+PT2 -229.36273239 0.00032905
# E+rPT2 -229.34334488 0.00030690
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.830215537487912E-002
E = -229.074731645086
Variance = 1.29542958616001 +/- 2.728804939843783E-003
PT norm = 0.268656477720377 +/- 1.257128584702145E-004
PT2 = -0.288000747916118 +/- 3.290457744937681E-004
rPT2 = -0.268613237491451 +/- 3.068952126311699E-004
E+PT2 = -229.362732393002 +/- 3.290457744937681E-004
E+rPT2 = -229.343344882577 +/- 3.068952126311699E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.717297421079
Vee = 238.767435511866
Vecp = 0.000000000000000E+000
T = 228.766900500920
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3315 -229.39436397
-0.3893 -229.39632133
-0.4399 -229.39667299
-0.4824 -229.39604865
-0.5163 -229.39564441
-0.5434 -229.39557835
-0.5637 -229.39535144
=========== ===================
* Number of unique alpha determinants 5314
* Number of unique beta determinants 5315
* Saved determinants 40960
.. >>>>> [ RES MEM : 2.047951 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.855314 s ] [ CPU TIME: 4586.259154 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) 0.8541469275951385E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.0747316451 0.038302 0.215E-01
1 -229.1473787926 0.029206 0.928E-03
2 -229.1480895632 0.028154 0.123E-04
3 -229.1481124264 0.027986 0.353E-06
4 -229.1481131249 0.027957 0.989E-08
5 -229.1481131454 0.027953 0.276E-09
6 -229.1481131460 0.027953 0.744E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.081909 GB ] [ VIRT MEM : 13.634804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.322996 s ] [ CPU TIME: 4646.121238 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.067249 GB ] [ VIRT MEM : 13.602570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.325237 s ] [ CPU TIME: 4646.412158 s ] <<<<< ..
* Energy of state 1 -229.1481131459979
* S^2 of state 1 0.2795280218453360E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.044727 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.194956 s ] [ CPU TIME: 4726.914593 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.045334 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.205050 s ] [ CPU TIME: 4728.208261 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.1481131459979
.. >>>>> [ RES MEM : 2.046249 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.215836 s ] [ CPU TIME: 4729.588669 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.046249 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.217060 s ] [ CPU TIME: 4729.747686 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 55955
* Number of fragmented tasks 12424
* Number of threads for PT2 128
* Memory (Gb) 0.7937756076455116
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.365550 0.119E-02 1.073393 0.109E-01 0.049407 0.186E-03 5.5729
18 -229.367409 0.395E-03 1.081176 0.312E-02 0.049850 0.105E-03 6.6911
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.983276010192834E-002
-------
.. >>>>> [ RES MEM : 2.570164 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.457154 s ] [ CPU TIME: 5646.474038 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.570164 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.458518 s ] [ CPU TIME: 5646.651808 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7073118788541489
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.14811315
# PT2 -0.21929771 0.00037292
# rPT2 -0.20888824 0.00035522
#
# E+PT2 -229.36741086 0.00037292
# E+rPT2 -229.35700138 0.00035522
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.795280218453360E-002
E = -229.148113145998
Variance = 1.08161918189598 +/- 2.982219486748435E-003
PT norm = 0.223232524740299 +/- 2.250288321936676E-004
PT2 = -0.219297713416288 +/- 3.729191977371483E-004
rPT2 = -0.208888236060567 +/- 3.552177183925386E-004
E+PT2 = -229.367410859414 +/- 3.729191977371483E-004
E+rPT2 = -229.357001382058 +/- 3.552177183925386E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.823856803046
Vee = 238.710314241309
Vecp = 0.000000000000000E+000
T = 228.857199652532
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2686 -229.40476500
-0.3315 -229.40017531
-0.3893 -229.39939875
-0.4399 -229.39890089
-0.4824 -229.39814190
-0.5163 -229.39761244
-0.5434 -229.39736691
=========== ===================
* Number of unique alpha determinants 10414
* Number of unique beta determinants 10414
* Saved determinants 81920
.. >>>>> [ RES MEM : 2.570339 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.048729 s ] [ CPU TIME: 5787.986673 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) 0.1695520542562008
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.1481131460 0.027953 0.166E-01
1 -229.2101205107 0.015242 0.625E-03
2 -229.2106993063 0.014629 0.893E-05
3 -229.2107183822 0.014515 0.281E-06
4 -229.2107190189 0.014494 0.928E-08
5 -229.2107190399 0.014492 0.279E-09
6 -229.2107190406 0.014492 0.943E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.644749 GB ] [ VIRT MEM : 14.206421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.381487 s ] [ CPU TIME: 5958.424958 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.615532 GB ] [ VIRT MEM : 14.141960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.385208 s ] [ CPU TIME: 5958.907212 s ] <<<<< ..
* Energy of state 1 -229.2107190405747
* S^2 of state 1 0.1449176769711986E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.574448 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.486525 s ] [ CPU TIME: 6038.055848 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.574448 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.502088 s ] [ CPU TIME: 6040.051546 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.2107190405747
.. >>>>> [ RES MEM : 2.589100 GB ] [ VIRT MEM : 14.112511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.519975 s ] [ CPU TIME: 6042.340393 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.589100 GB ] [ VIRT MEM : 14.112511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.521558 s ] [ CPU TIME: 6042.546388 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 126510
* Number of fragmented tasks 18929
* Number of threads for PT2 128
* Memory (Gb) 1.579757125675678
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.373159 0.165E-02 0.890587 0.157E-01 0.033072 0.307E-03 6.3626
5 -229.373964 0.994E-03 0.896316 0.907E-02 0.033330 0.308E-03 8.7649
6 -229.373996 0.801E-03 0.898606 0.769E-02 0.033260 0.259E-03 10.4482
7 -229.374078 0.676E-03 0.900319 0.668E-02 0.033252 0.217E-03 12.2799
8 -229.373731 0.519E-03 0.899967 0.565E-02 0.033132 0.190E-03 13.4592
9 -229.373907 0.490E-03 0.901214 0.512E-02 0.033163 0.170E-03 15.0524
11 -229.373947 0.412E-03 0.898511 0.471E-02 0.033234 0.146E-03 16.7007
12 -229.373851 0.388E-03 0.896416 0.480E-02 0.033248 0.134E-03 18.2720
13 -229.373706 0.337E-03 0.893709 0.545E-02 0.033249 0.917E-04 19.4137
14 -229.373805 0.328E-03 0.894337 0.508E-02 0.033283 0.914E-04 21.0305
15 -229.373766 0.307E-03 0.892826 0.496E-02 0.033296 0.860E-04 22.0955
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.329854493709353E-002
-------
.. >>>>> [ RES MEM : 3.884315 GB ] [ VIRT MEM : 15.456753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.736957 s ] [ CPU TIME: 8995.619963 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.884315 GB ] [ VIRT MEM : 15.456753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.739107 s ] [ CPU TIME: 8995.897809 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7823197118878742
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.21071904
# PT2 -0.16313792 0.00030166
# rPT2 -0.15788072 0.00029193
#
# E+PT2 -229.37385696 0.00030166
# E+rPT2 -229.36859977 0.00029193
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.449176769711986E-002
E = -229.210719040575
Variance = 0.894056829580624 +/- 4.804157141758636E-003
PT norm = 0.182478889017589 +/- 2.202898098749493E-004
PT2 = -0.163137922937890 +/- 3.016555434338581E-004
rPT2 = -0.157880724537187 +/- 2.919345477760474E-004
E+PT2 = -229.373856963513 +/- 3.016555434338581E-004
E+rPT2 = -229.368599765112 +/- 2.919345477760474E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.880296919935
Vee = 238.650499506672
Vecp = 0.000000000000000E+000
T = 228.910848609482
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2089 -229.40449960
-0.2686 -229.40462294
-0.3315 -229.40215047
-0.3893 -229.40120293
-0.4399 -229.40055932
-0.4824 -229.39982955
-0.5163 -229.39929046
=========== ===================
* Number of unique alpha determinants 22318
* Number of unique beta determinants 22317
* Saved determinants 163840
.. >>>>> [ RES MEM : 3.885078 GB ] [ VIRT MEM : 15.448853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.128975 s ] [ CPU TIME: 9205.834529 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) 0.3467814587056637
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2107190406 0.014492 0.989E-02
1 -229.2510205636 0.004426 0.245E-03
2 -229.2513326173 0.004213 0.671E-05
3 -229.2513458477 0.004184 0.243E-06
4 -229.2513463858 0.004177 0.964E-08
5 -229.2513464083 0.004177 0.343E-09
6 -229.2513464090 0.004177 0.117E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.875496 GB ] [ VIRT MEM : 15.515678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.239394 s ] [ CPU TIME: 9988.199236 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.738819 GB ] [ VIRT MEM : 15.300823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.253943 s ] [ CPU TIME: 9990.079480 s ] <<<<< ..
* Energy of state 1 -229.2513464090435
* S^2 of state 1 0.4176559545502841E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.724293 GB ] [ VIRT MEM : 15.293003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.533507 s ] [ CPU TIME: 10076.708541 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.732414 GB ] [ VIRT MEM : 15.293003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.590032 s ] [ CPU TIME: 10083.945876 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.2513464090435
.. >>>>> [ RES MEM : 3.742237 GB ] [ VIRT MEM : 15.303688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.644657 s ] [ CPU TIME: 10090.936723 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.742737 GB ] [ VIRT MEM : 15.303688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.647408 s ] [ CPU TIME: 10091.288460 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 255426
* Number of fragmented tasks 24865
* Number of threads for PT2 128
* Memory (Gb) 3.151720161736011
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.379291 0.300E-02 0.748696 0.240E-01 0.024148 0.408E-03 12.8065
4 -229.377630 0.271E-02 0.736749 0.207E-01 0.023880 0.402E-03 16.5357
5 -229.377755 0.186E-02 0.736789 0.138E-01 0.023894 0.296E-03 20.2912
6 -229.378692 0.179E-02 0.742770 0.128E-01 0.024052 0.291E-03 24.3484
7 -229.377510 0.194E-02 0.735911 0.129E-01 0.023838 0.331E-03 27.7102
8 -229.377722 0.169E-02 0.740170 0.119E-01 0.023817 0.285E-03 31.8102
9 -229.377776 0.148E-02 0.741041 0.105E-01 0.023808 0.251E-03 35.3580
10 -229.377739 0.130E-02 0.740800 0.923E-02 0.023803 0.221E-03 37.0763
11 -229.377410 0.122E-02 0.737286 0.907E-02 0.023773 0.202E-03 39.0300
12 -229.377450 0.111E-02 0.737072 0.826E-02 0.023787 0.184E-03 42.5948
13 -229.377706 0.106E-02 0.737457 0.760E-02 0.023858 0.184E-03 45.4309
14 -229.377431 0.101E-02 0.736002 0.718E-02 0.023803 0.179E-03 49.6679
15 -229.377311 0.922E-03 0.734402 0.681E-02 0.023792 0.156E-03 52.0809
17 -229.377253 0.812E-03 0.734100 0.606E-02 0.023776 0.137E-03 54.4191
18 -229.377433 0.787E-03 0.736899 0.638E-02 0.023777 0.129E-03 58.6074
19 -229.377595 0.761E-03 0.738917 0.637E-02 0.023780 0.122E-03 61.7546
20 -229.377765 0.715E-03 0.739929 0.581E-02 0.023817 0.119E-03 65.4312
21 -229.377771 0.680E-03 0.740921 0.561E-02 0.023807 0.113E-03 67.4895
22 -229.377751 0.648E-03 0.739976 0.543E-02 0.023824 0.110E-03 69.2523
23 -229.377914 0.640E-03 0.740457 0.521E-02 0.023858 0.110E-03 71.1940
24 -229.377820 0.620E-03 0.740171 0.499E-02 0.023828 0.110E-03 74.1163
25 -229.377902 0.600E-03 0.741498 0.497E-02 0.023829 0.105E-03 76.2211
26 -229.377822 0.579E-03 0.741612 0.491E-02 0.023804 0.100E-03 77.6765
27 -229.377898 0.562E-03 0.743146 0.497E-02 0.023795 0.967E-04 81.0275
28 -229.377889 0.541E-03 0.742681 0.481E-02 0.023803 0.935E-04 84.6270
29 -229.377912 0.523E-03 0.742755 0.464E-02 0.023807 0.903E-04 87.6140
30 -229.377951 0.506E-03 0.743490 0.454E-02 0.023800 0.874E-04 91.1586
31 -229.377933 0.490E-03 0.743143 0.441E-02 0.023801 0.846E-04 93.0802
32 -229.377799 0.493E-03 0.742247 0.436E-02 0.023778 0.852E-04 96.1782
33 -229.377818 0.478E-03 0.742152 0.423E-02 0.023788 0.832E-04 98.2219
34 -229.377953 0.496E-03 0.743592 0.462E-02 0.023804 0.797E-04 101.7068
35 -229.377810 0.503E-03 0.742601 0.460E-02 0.023780 0.812E-04 103.9652
36 -229.377754 0.492E-03 0.741985 0.451E-02 0.023773 0.791E-04 106.3542
37 -229.377771 0.479E-03 0.741757 0.439E-02 0.023785 0.778E-04 107.9410
38 -229.377734 0.467E-03 0.741095 0.432E-02 0.023787 0.757E-04 109.3175
39 -229.377799 0.460E-03 0.741263 0.421E-02 0.023801 0.751E-04 111.4830
40 -229.377922 0.465E-03 0.743030 0.447E-02 0.023803 0.732E-04 113.2662
41 -229.377834 0.430E-03 0.742248 0.428E-02 0.023795 0.666E-04 116.2130
42 -229.377916 0.428E-03 0.742696 0.420E-02 0.023809 0.665E-04 119.4041
43 -229.377936 0.418E-03 0.743115 0.412E-02 0.023809 0.650E-04 122.6096
44 -229.378052 0.425E-03 0.743943 0.411E-02 0.023827 0.661E-04 123.6908
45 -229.378000 0.418E-03 0.743640 0.403E-02 0.023816 0.655E-04 125.7946
47 -229.377990 0.403E-03 0.743012 0.388E-02 0.023828 0.638E-04 130.0960
48 -229.378061 0.390E-03 0.743172 0.373E-02 0.023847 0.657E-04 131.8411
49 -229.378031 0.383E-03 0.742855 0.366E-02 0.023841 0.646E-04 133.9401
50 -229.378022 0.375E-03 0.742553 0.360E-02 0.023845 0.634E-04 136.9352
51 -229.377956 0.374E-03 0.741772 0.362E-02 0.023841 0.622E-04 138.6004
52 -229.377928 0.367E-03 0.741652 0.355E-02 0.023836 0.613E-04 140.5627
53 -229.377978 0.364E-03 0.742022 0.350E-02 0.023845 0.608E-04 141.6148
54 -229.378022 0.360E-03 0.741935 0.344E-02 0.023861 0.619E-04 144.1431
55 -229.378114 0.334E-03 0.743467 0.306E-02 0.023850 0.614E-04 145.8392
56 -229.378188 0.336E-03 0.743870 0.303E-02 0.023864 0.619E-04 146.9020
58 -229.378159 0.325E-03 0.743922 0.293E-02 0.023851 0.604E-04 149.3801
60 -229.378184 0.319E-03 0.743899 0.284E-02 0.023858 0.596E-04 151.3239
61 -229.378183 0.314E-03 0.743945 0.280E-02 0.023857 0.587E-04 152.9199
62 -229.378192 0.309E-03 0.743911 0.275E-02 0.023861 0.578E-04 154.6310
63 -229.378242 0.302E-03 0.744538 0.284E-02 0.023866 0.531E-04 157.0761
65 -229.378198 0.294E-03 0.744169 0.276E-02 0.023860 0.517E-04 158.6524
68 -229.378190 0.300E-03 0.744648 0.289E-02 0.023847 0.510E-04 161.1476
69 -229.378181 0.295E-03 0.744587 0.285E-02 0.023845 0.503E-04 163.1551
71 -229.378201 0.283E-03 0.744559 0.276E-02 0.023853 0.475E-04 166.7666
73 -229.378214 0.276E-03 0.744512 0.269E-02 0.023856 0.468E-04 168.2110
74 -229.378266 0.277E-03 0.745018 0.270E-02 0.023861 0.465E-04 170.7798
75 -229.378285 0.274E-03 0.744964 0.266E-02 0.023868 0.464E-04 171.7920
76 -229.378251 0.272E-03 0.744545 0.266E-02 0.023867 0.458E-04 173.1832
77 -229.378175 0.279E-03 0.744008 0.268E-02 0.023854 0.470E-04 176.0718
78 -229.378182 0.276E-03 0.743802 0.265E-02 0.023860 0.468E-04 177.5681
79 -229.378184 0.272E-03 0.743707 0.262E-02 0.023863 0.463E-04 178.6044
80 -229.378189 0.252E-03 0.743571 0.250E-02 0.023869 0.415E-04 180.8267
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.386917701268096E-002
-------
.. >>>>> [ RES MEM : 3.879360 GB ] [ VIRT MEM : 15.446148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 268.571303 s ] [ CPU TIME: 33431.079891 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.879360 GB ] [ VIRT MEM : 15.446148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 268.592044 s ] [ CPU TIME: 33433.734599 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8307387052103782
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.25134641
# PT2 -0.12684269 0.00025155
# rPT2 -0.12388564 0.00024568
#
# E+PT2 -229.37818909 0.00025155
# E+rPT2 -229.37523205 0.00024568
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.176559545502841E-003
E = -229.251346409043
Variance = 0.743571460686631 +/- 2.500840078306883E-003
PT norm = 0.154496527510106 +/- 1.342666217027817E-004
PT2 = -0.126842685659299 +/- 2.515456072096620E-004
rPT2 = -0.123885637449684 +/- 2.456813945152551E-004
E+PT2 = -229.378189094703 +/- 2.515456072096620E-004
E+rPT2 = -229.375232046493 +/- 2.456813945152551E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.935200515888
Vee = 238.626115092808
Vecp = 0.000000000000000E+000
T = 228.949509250829
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1579 -229.39940155
-0.2089 -229.40218847
-0.2686 -229.40315063
-0.3315 -229.40193094
-0.3893 -229.40132338
-0.4399 -229.40084955
-0.4824 -229.40028868
=========== ===================
* Number of unique alpha determinants 44470
* Number of unique beta determinants 44466
* Saved determinants 327680
.. >>>>> [ RES MEM : 3.295837 GB ] [ VIRT MEM : 14.858223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 273.458935 s ] [ CPU TIME: 33864.814440 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) 0.6925480328500271
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2513464090 0.004177 0.379E-02
1 -229.2669531871 0.001554 0.177E-03
2 -229.2672360516 0.001602 0.131E-04
3 -229.2672699858 0.001712 0.141E-05
4 -229.2672732121 0.001749 0.132E-06
5 -229.2672734928 0.001758 0.813E-08
6 -229.2672735130 0.001761 0.591E-09
7 -229.2672735144 0.001761 0.371E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.580311 GB ] [ VIRT MEM : 15.273022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.174822 s ] [ CPU TIME: 36132.712477 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.292286 GB ] [ VIRT MEM : 14.843323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.206018 s ] [ CPU TIME: 36136.737170 s ] <<<<< ..
* Energy of state 1 -229.2672735143641
* S^2 of state 1 0.1761223822147094E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.276749 GB ] [ VIRT MEM : 14.831593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.568191 s ] [ CPU TIME: 36231.938016 s ] <<<<< ..
* Number of generators 327678
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.257362 GB ] [ VIRT MEM : 14.805969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.690239 s ] [ CPU TIME: 36247.562119 s ] <<<<< ..
* Number of selectors 327678
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.2672735143641
.. >>>>> [ RES MEM : 3.306015 GB ] [ VIRT MEM : 14.853840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.824694 s ] [ CPU TIME: 36264.772240 s ] <<<<< ..
* Number of generators 327678
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.307308 GB ] [ VIRT MEM : 14.853840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.829784 s ] [ CPU TIME: 36265.424923 s ] <<<<< ..
* Number of selectors 327678
* pt2_n_tasks_max 33
* Number of tasks 473510
* Number of fragmented tasks 27337
* Number of threads for PT2 128
* Memory (Gb) 6.295646164789796
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.379101 0.260E-02 0.681593 0.230E-01 0.020081 0.368E-03 30.4648
4 -229.380110 0.199E-02 0.687000 0.158E-01 0.020237 0.294E-03 38.6830
5 -229.380526 0.157E-02 0.690973 0.127E-01 0.020282 0.228E-03 47.3307
6 -229.381030 0.137E-02 0.693674 0.106E-01 0.020387 0.214E-03 55.1292
7 -229.381318 0.119E-02 0.696001 0.922E-02 0.020411 0.181E-03 63.5918
8 -229.381178 0.101E-02 0.697021 0.783E-02 0.020350 0.172E-03 71.3207
9 -229.381342 0.904E-03 0.701348 0.820E-02 0.020299 0.160E-03 80.2065
10 -229.381349 0.806E-03 0.701914 0.733E-02 0.020269 0.146E-03 82.6615
11 -229.381109 0.768E-03 0.698872 0.731E-02 0.020266 0.131E-03 88.1268
12 -229.380823 0.784E-03 0.695017 0.782E-02 0.020280 0.126E-03 97.4096
13 -229.380746 0.724E-03 0.694255 0.722E-02 0.020272 0.116E-03 102.2267
14 -229.380796 0.671E-03 0.694753 0.669E-02 0.020264 0.107E-03 109.5996
15 -229.381141 0.716E-03 0.697207 0.671E-02 0.020320 0.115E-03 115.6372
17 -229.381478 0.675E-03 0.702443 0.673E-02 0.020307 0.102E-03 120.8577
18 -229.381510 0.637E-03 0.701276 0.645E-02 0.020339 0.101E-03 127.7486
19 -229.381250 0.657E-03 0.698871 0.657E-02 0.020321 0.972E-04 135.3302
20 -229.381123 0.636E-03 0.697232 0.644E-02 0.020316 0.923E-04 143.0739
21 -229.381173 0.607E-03 0.696613 0.616E-02 0.020343 0.918E-04 145.9147
22 -229.381168 0.578E-03 0.697028 0.588E-02 0.020334 0.879E-04 150.2412
23 -229.381098 0.557E-03 0.696670 0.563E-02 0.020317 0.808E-04 154.0039
24 -229.381180 0.540E-03 0.696641 0.539E-02 0.020345 0.825E-04 159.1032
25 -229.381174 0.517E-03 0.696758 0.517E-02 0.020337 0.794E-04 162.6919
26 -229.380831 0.606E-03 0.693662 0.587E-02 0.020302 0.842E-04 164.8757
27 -229.380822 0.583E-03 0.693320 0.565E-02 0.020310 0.814E-04 171.9235
28 -229.380892 0.566E-03 0.693410 0.545E-02 0.020330 0.809E-04 179.3285
29 -229.380877 0.546E-03 0.693622 0.526E-02 0.020317 0.790E-04 186.9309
30 -229.380830 0.529E-03 0.692680 0.516E-02 0.020326 0.768E-04 193.4650
31 -229.380708 0.527E-03 0.691807 0.507E-02 0.020308 0.765E-04 198.1737
32 -229.380782 0.515E-03 0.692739 0.500E-02 0.020312 0.741E-04 204.9227
33 -229.380833 0.495E-03 0.693304 0.477E-02 0.020314 0.744E-04 208.6051
34 -229.380785 0.482E-03 0.693254 0.462E-02 0.020298 0.740E-04 215.7910
35 -229.380794 0.468E-03 0.693176 0.449E-02 0.020301 0.719E-04 218.9718
36 -229.380740 0.458E-03 0.692277 0.446E-02 0.020303 0.699E-04 223.6503
37 -229.380742 0.445E-03 0.692061 0.434E-02 0.020309 0.683E-04 226.7530
38 -229.380746 0.433E-03 0.691962 0.422E-02 0.020310 0.665E-04 229.7606
39 -229.380847 0.418E-03 0.692369 0.406E-02 0.020335 0.638E-04 233.1371
40 -229.380836 0.407E-03 0.692165 0.397E-02 0.020336 0.622E-04 236.9537
41 -229.380775 0.402E-03 0.691619 0.391E-02 0.020328 0.612E-04 243.6045
42 -229.380832 0.396E-03 0.691673 0.381E-02 0.020343 0.617E-04 250.4348
43 -229.380786 0.390E-03 0.691165 0.376E-02 0.020338 0.604E-04 256.7783
44 -229.380735 0.384E-03 0.690258 0.378E-02 0.020344 0.593E-04 259.2363
45 -229.380731 0.376E-03 0.689951 0.371E-02 0.020349 0.581E-04 262.6407
46 -229.380699 0.375E-03 0.689784 0.362E-02 0.020344 0.583E-04 264.1171
47 -229.380644 0.371E-03 0.689598 0.354E-02 0.020330 0.588E-04 270.7792
48 -229.380579 0.369E-03 0.689057 0.351E-02 0.020323 0.579E-04 273.8399
49 -229.380498 0.371E-03 0.688362 0.351E-02 0.020312 0.578E-04 277.1251
50 -229.380529 0.365E-03 0.688635 0.345E-02 0.020319 0.570E-04 282.8555
51 -229.380557 0.358E-03 0.689096 0.341E-02 0.020320 0.558E-04 286.0781
52 -229.380476 0.361E-03 0.688440 0.341E-02 0.020308 0.559E-04 288.7669
53 -229.380407 0.361E-03 0.688065 0.336E-02 0.020296 0.562E-04 290.6607
54 -229.380529 0.372E-03 0.689708 0.336E-02 0.020305 0.577E-04 295.0908
55 -229.380561 0.367E-03 0.690102 0.332E-02 0.020307 0.567E-04 298.3141
56 -229.380524 0.362E-03 0.689843 0.327E-02 0.020301 0.560E-04 301.1902
58 -229.380523 0.350E-03 0.689461 0.317E-02 0.020309 0.546E-04 305.9501
60 -229.380550 0.340E-03 0.689383 0.307E-02 0.020318 0.540E-04 308.9895
61 -229.380485 0.330E-03 0.688585 0.301E-02 0.020319 0.525E-04 311.6569
62 -229.380584 0.340E-03 0.689644 0.314E-02 0.020328 0.523E-04 314.5636
63 -229.380579 0.334E-03 0.689812 0.310E-02 0.020324 0.516E-04 319.2126
64 -229.380556 0.330E-03 0.689516 0.306E-02 0.020323 0.508E-04 320.6437
65 -229.380514 0.327E-03 0.689127 0.304E-02 0.020319 0.502E-04 322.1197
67 -229.380544 0.320E-03 0.689620 0.301E-02 0.020318 0.487E-04 324.6907
68 -229.380504 0.318E-03 0.689380 0.297E-02 0.020311 0.484E-04 327.5587
69 -229.380576 0.321E-03 0.690104 0.302E-02 0.020318 0.481E-04 331.4711
71 -229.380548 0.317E-03 0.689672 0.296E-02 0.020319 0.478E-04 337.0891
72 -229.380625 0.305E-03 0.689696 0.286E-02 0.020345 0.465E-04 338.1798
73 -229.380659 0.302E-03 0.689839 0.282E-02 0.020352 0.464E-04 340.3691
74 -229.380753 0.313E-03 0.690711 0.292E-02 0.020363 0.470E-04 346.3226
75 -229.380762 0.309E-03 0.690673 0.288E-02 0.020367 0.466E-04 348.1711
76 -229.380742 0.305E-03 0.690522 0.284E-02 0.020365 0.460E-04 350.9493
77 -229.380755 0.302E-03 0.690788 0.282E-02 0.020366 0.455E-04 355.3965
78 -229.380767 0.298E-03 0.691158 0.281E-02 0.020362 0.451E-04 359.1027
79 -229.380777 0.294E-03 0.691373 0.278E-02 0.020361 0.445E-04 360.4392
80 -229.380731 0.294E-03 0.691028 0.277E-02 0.020357 0.442E-04 365.1953
81 -229.380696 0.293E-03 0.690777 0.274E-02 0.020351 0.441E-04 367.0900
82 -229.380762 0.287E-03 0.691660 0.270E-02 0.020350 0.443E-04 370.8216
83 -229.380773 0.284E-03 0.691651 0.267E-02 0.020353 0.439E-04 372.0557
84 -229.380816 0.284E-03 0.692010 0.266E-02 0.020359 0.437E-04 375.7516
85 -229.380833 0.281E-03 0.691954 0.263E-02 0.020367 0.438E-04 377.7013
86 -229.380846 0.278E-03 0.691972 0.260E-02 0.020369 0.434E-04 381.5822
87 -229.380858 0.275E-03 0.692180 0.258E-02 0.020369 0.429E-04 384.8355
89 -229.380855 0.275E-03 0.692040 0.255E-02 0.020368 0.427E-04 387.8169
90 -229.380814 0.275E-03 0.691676 0.255E-02 0.020363 0.425E-04 389.1620
91 -229.380828 0.272E-03 0.691827 0.253E-02 0.020363 0.420E-04 395.0684
92 -229.380852 0.270E-03 0.692148 0.251E-02 0.020364 0.410E-04 397.4975
93 -229.380867 0.268E-03 0.692127 0.248E-02 0.020370 0.409E-04 400.0962
95 -229.380885 0.263E-03 0.692305 0.243E-02 0.020372 0.404E-04 402.3113
96 -229.380914 0.262E-03 0.692603 0.243E-02 0.020374 0.401E-04 405.5819
97 -229.380887 0.261E-03 0.692252 0.243E-02 0.020373 0.396E-04 409.9055
98 -229.380917 0.259E-03 0.692401 0.241E-02 0.020380 0.396E-04 411.4341
100 -229.380937 0.254E-03 0.692446 0.236E-02 0.020385 0.390E-04 413.6657
101 -229.380911 0.253E-03 0.692181 0.235E-02 0.020382 0.387E-04 415.4597
103 -229.380891 0.249E-03 0.691961 0.231E-02 0.020379 0.380E-04 421.0113
104 -229.380941 0.251E-03 0.692467 0.234E-02 0.020384 0.379E-04 425.9976
105 -229.380941 0.249E-03 0.692441 0.232E-02 0.020384 0.376E-04 429.3792
107 -229.380945 0.246E-03 0.692614 0.231E-02 0.020381 0.369E-04 431.2337
109 -229.380977 0.242E-03 0.692824 0.227E-02 0.020386 0.364E-04 433.5478
110 -229.380989 0.240E-03 0.692972 0.222E-02 0.020386 0.368E-04 435.9916
111 -229.380956 0.240E-03 0.692645 0.222E-02 0.020382 0.366E-04 439.2730
112 -229.380979 0.239E-03 0.692944 0.222E-02 0.020383 0.363E-04 440.8876
113 -229.380956 0.238E-03 0.692726 0.222E-02 0.020382 0.360E-04 444.5535
114 -229.380970 0.236E-03 0.692702 0.220E-02 0.020387 0.360E-04 448.6379
115 -229.381016 0.238E-03 0.692941 0.219E-02 0.020396 0.368E-04 450.7013
117 -229.381054 0.238E-03 0.693321 0.219E-02 0.020400 0.364E-04 452.1265
118 -229.381056 0.236E-03 0.693279 0.217E-02 0.020402 0.362E-04 456.5798
120 -229.381061 0.234E-03 0.693351 0.216E-02 0.020402 0.359E-04 459.8378
121 -229.381063 0.232E-03 0.693352 0.214E-02 0.020402 0.356E-04 461.0657
122 -229.381148 0.238E-03 0.694230 0.219E-02 0.020407 0.358E-04 463.3947
123 -229.381158 0.236E-03 0.694261 0.217E-02 0.020410 0.356E-04 467.9504
124 -229.381132 0.236E-03 0.694026 0.216E-02 0.020407 0.355E-04 472.4925
125 -229.381157 0.235E-03 0.694439 0.219E-02 0.020408 0.352E-04 476.3951
126 -229.381158 0.233E-03 0.694475 0.217E-02 0.020407 0.349E-04 480.6676
127 -229.381152 0.232E-03 0.694555 0.215E-02 0.020406 0.347E-04 482.4238
128 -229.381173 0.231E-03 0.694617 0.214E-02 0.020411 0.348E-04 485.1834
129 -229.381173 0.229E-03 0.694613 0.212E-02 0.020411 0.345E-04 487.9259
131 -229.381179 0.227E-03 0.694897 0.211E-02 0.020408 0.341E-04 489.6825
132 -229.381325 0.225E-03 0.696329 0.214E-02 0.020422 0.330E-04 490.8342
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.042088921096840E-002
-------
.. >>>>> [ RES MEM : 5.441971 GB ] [ VIRT MEM : 17.304749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 786.775646 s ] [ CPU TIME: 99145.470769 s ] <<<<< ..
* Number of generators 327678
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.441971 GB ] [ VIRT MEM : 17.304749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 786.782626 s ] [ CPU TIME: 99146.363733 s ] <<<<< ..
* Number of selectors 327678
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8480917076732419
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.26727351
# PT2 -0.11404478 0.00022343
# rPT2 -0.11176249 0.00021895
#
# E+PT2 -229.38131829 0.00022343
# E+rPT2 -229.37903600 0.00021895
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 1.761223822147094E-003
E = -229.267273514364
Variance = 0.696244111467262 +/- 2.120944569773439E-003
PT norm = 0.142901676725532 +/- 1.146911129549356E-004
PT2 = -0.114044779185775 +/- 2.234254710408502E-004
rPT2 = -0.111762489764355 +/- 2.189542309483805E-004
E+PT2 = -229.381318293550 +/- 2.234254710408502E-004
E+rPT2 = -229.379036004128 +/- 2.189542309483805E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.948404168651
Vee = 238.605946463359
Vecp = 0.000000000000000E+000
T = 228.966954427721
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1239 -229.41410444
-0.1579 -229.40308631
-0.2089 -229.40338191
-0.2686 -229.40372410
-0.3315 -229.40262934
-0.3893 -229.40202784
-0.4399 -229.40155997
=========== ===================
* Number of unique alpha determinants 71319
* Number of unique beta determinants 71319
* Saved determinants 655360
.. >>>>> [ RES MEM : 2.767353 GB ] [ VIRT MEM : 14.254658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 796.187544 s ] [ CPU TIME: 99959.762519 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) 1.292461037635803
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2672735144 0.001761 0.180E-02
1 -229.2747524134 0.002164 0.206E-03
2 -229.2750473346 0.002353 0.181E-04
3 -229.2751026488 0.002536 0.341E-05
4 -229.2751102955 0.002625 0.373E-06
5 -229.2751112294 0.002659 0.437E-07
6 -229.2751113375 0.002673 0.481E-08
7 -229.2751113488 0.002678 0.311E-09
8 -229.2751113496 0.002678 0.217E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.468689 GB ] [ VIRT MEM : 15.201920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 836.674669 s ] [ CPU TIME: 105143.091171 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.863186 GB ] [ VIRT MEM : 14.342533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 836.747873 s ] [ CPU TIME: 105152.433227 s ] <<<<< ..
* Energy of state 1 -229.2751113495708
* S^2 of state 1 0.2678061926787391E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.841991 GB ] [ VIRT MEM : 14.335110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 841.505426 s ] [ CPU TIME: 105280.565479 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.706497 GB ] [ VIRT MEM : 14.176758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 841.801303 s ] [ CPU TIME: 105318.442358 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.2751113495708
.. >>>>> [ RES MEM : 2.785397 GB ] [ VIRT MEM : 14.264107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 841.961249 s ] [ CPU TIME: 105338.916106 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.785397 GB ] [ VIRT MEM : 14.264107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 841.970283 s ] [ CPU TIME: 105340.072184 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* Number of tasks 929631
* Number of fragmented tasks 28601
* Number of threads for PT2 128
* Memory (Gb) 12.58356462664902
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.382642 0.891E-03 0.674982 0.174E-01 0.018658 0.144E-03 78.8429
4 -229.385362 0.304E-02 0.690593 0.207E-01 0.019192 0.592E-03 100.0479
5 -229.383774 0.272E-02 0.677510 0.197E-01 0.018996 0.494E-03 121.0498
6 -229.383585 0.220E-02 0.674186 0.162E-01 0.019000 0.398E-03 143.4724
7 -229.383594 0.184E-02 0.675412 0.137E-01 0.018978 0.334E-03 162.1467
8 -229.383108 0.169E-02 0.672044 0.123E-01 0.018875 0.319E-03 182.6239
9 -229.382928 0.150E-02 0.670656 0.109E-01 0.018845 0.282E-03 203.4521
10 -229.383329 0.140E-02 0.673631 0.102E-01 0.018910 0.260E-03 210.8816
11 -229.383466 0.124E-02 0.672507 0.929E-02 0.018974 0.233E-03 221.2941
12 -229.383380 0.113E-02 0.672001 0.848E-02 0.018948 0.214E-03 239.4201
13 -229.383488 0.105E-02 0.673112 0.787E-02 0.018969 0.197E-03 253.1116
14 -229.383470 0.967E-03 0.674469 0.740E-02 0.018937 0.185E-03 270.6673
15 -229.383441 0.899E-03 0.674789 0.689E-02 0.018911 0.174E-03 286.5176
16 -229.383350 0.845E-03 0.674026 0.648E-02 0.018898 0.163E-03 288.0512
17 -229.383266 0.822E-03 0.673403 0.619E-02 0.018890 0.156E-03 295.8566
18 -229.383068 0.800E-03 0.671940 0.602E-02 0.018859 0.150E-03 311.9050
19 -229.382840 0.790E-03 0.668712 0.656E-02 0.018864 0.142E-03 329.6720
20 -229.382635 0.777E-03 0.667195 0.641E-02 0.018832 0.139E-03 347.3718
21 -229.382541 0.745E-03 0.666252 0.617E-02 0.018821 0.132E-03 351.5318
22 -229.382558 0.710E-03 0.666442 0.588E-02 0.018824 0.126E-03 364.3803
23 -229.382617 0.681E-03 0.667237 0.567E-02 0.018831 0.121E-03 371.8680
24 -229.382735 0.662E-03 0.668671 0.562E-02 0.018838 0.116E-03 386.6813
25 -229.382702 0.622E-03 0.668085 0.536E-02 0.018838 0.107E-03 396.2497
26 -229.382670 0.598E-03 0.667412 0.519E-02 0.018841 0.103E-03 402.9351
27 -229.382755 0.582E-03 0.667715 0.500E-02 0.018859 0.101E-03 417.9979
28 -229.382609 0.580E-03 0.666495 0.497E-02 0.018837 0.996E-04 435.2003
29 -229.382621 0.559E-03 0.666800 0.481E-02 0.018831 0.963E-04 452.2762
30 -229.382620 0.540E-03 0.666262 0.467E-02 0.018843 0.939E-04 468.8472
31 -229.382596 0.523E-03 0.666056 0.452E-02 0.018839 0.909E-04 477.3199
32 -229.382613 0.496E-03 0.666512 0.430E-02 0.018832 0.870E-04 494.3697
33 -229.382613 0.480E-03 0.666787 0.418E-02 0.018824 0.847E-04 502.5227
34 -229.382581 0.467E-03 0.666434 0.407E-02 0.018823 0.822E-04 520.0203
35 -229.382545 0.455E-03 0.666543 0.395E-02 0.018810 0.808E-04 528.5294
36 -229.382505 0.444E-03 0.665922 0.389E-02 0.018811 0.786E-04 538.5867
37 -229.382532 0.432E-03 0.665732 0.379E-02 0.018821 0.770E-04 545.6679
38 -229.382620 0.430E-03 0.666064 0.370E-02 0.018842 0.780E-04 550.4468
39 -229.382605 0.410E-03 0.666136 0.357E-02 0.018830 0.730E-04 558.2706
40 -229.382585 0.400E-03 0.666131 0.348E-02 0.018822 0.717E-04 567.0417
41 -229.382541 0.393E-03 0.665990 0.340E-02 0.018813 0.705E-04 584.5129
42 -229.382475 0.389E-03 0.665447 0.336E-02 0.018805 0.692E-04 598.9147
43 -229.382434 0.382E-03 0.665383 0.328E-02 0.018792 0.688E-04 614.4119
44 -229.382450 0.373E-03 0.665464 0.321E-02 0.018791 0.672E-04 618.2559
45 -229.382507 0.368E-03 0.666220 0.324E-02 0.018795 0.632E-04 626.4442
46 -229.382511 0.360E-03 0.666466 0.317E-02 0.018791 0.619E-04 629.8857
47 -229.382482 0.353E-03 0.665901 0.316E-02 0.018795 0.607E-04 645.5155
48 -229.382660 0.390E-03 0.666689 0.319E-02 0.018834 0.711E-04 653.0789
49 -229.382558 0.395E-03 0.666070 0.318E-02 0.018816 0.719E-04 659.5116
50 -229.382524 0.388E-03 0.666038 0.312E-02 0.018805 0.713E-04 671.9962
51 -229.382574 0.384E-03 0.666647 0.312E-02 0.018808 0.699E-04 679.9669
52 -229.382575 0.378E-03 0.666634 0.307E-02 0.018806 0.679E-04 687.1071
53 -229.382553 0.371E-03 0.666479 0.302E-02 0.018802 0.668E-04 692.1186
54 -229.382481 0.371E-03 0.665642 0.308E-02 0.018799 0.656E-04 700.8034
55 -229.382578 0.377E-03 0.666459 0.313E-02 0.018810 0.653E-04 707.9548
56 -229.382574 0.370E-03 0.666864 0.310E-02 0.018801 0.648E-04 712.8030
58 -229.382630 0.360E-03 0.667799 0.307E-02 0.018801 0.626E-04 725.7742
59 -229.382701 0.349E-03 0.668669 0.292E-02 0.018803 0.608E-04 727.5997
60 -229.382642 0.348E-03 0.668167 0.292E-02 0.018796 0.603E-04 732.1120
61 -229.382659 0.343E-03 0.668726 0.292E-02 0.018792 0.593E-04 738.6451
62 -229.382671 0.337E-03 0.668761 0.287E-02 0.018793 0.584E-04 744.4889
63 -229.382682 0.332E-03 0.668564 0.283E-02 0.018801 0.579E-04 755.9945
64 -229.382650 0.328E-03 0.668330 0.280E-02 0.018796 0.572E-04 757.6749
65 -229.382610 0.326E-03 0.668091 0.277E-02 0.018789 0.567E-04 761.7143
67 -229.382664 0.321E-03 0.668645 0.274E-02 0.018793 0.553E-04 768.2376
68 -229.382641 0.317E-03 0.668615 0.270E-02 0.018785 0.550E-04 775.2975
69 -229.382729 0.324E-03 0.669381 0.276E-02 0.018793 0.548E-04 785.5420
70 -229.382718 0.323E-03 0.669568 0.275E-02 0.018786 0.552E-04 787.6485
71 -229.382705 0.319E-03 0.669344 0.272E-02 0.018787 0.544E-04 801.5631
73 -229.382713 0.315E-03 0.669693 0.267E-02 0.018783 0.539E-04 804.0778
74 -229.382735 0.311E-03 0.669850 0.264E-02 0.018786 0.533E-04 817.6256
75 -229.382738 0.307E-03 0.670107 0.261E-02 0.018782 0.527E-04 820.6201
76 -229.382679 0.307E-03 0.669453 0.258E-02 0.018782 0.523E-04 825.8426
77 -229.382702 0.304E-03 0.669589 0.255E-02 0.018786 0.519E-04 836.5199
78 -229.382721 0.301E-03 0.669779 0.252E-02 0.018787 0.512E-04 848.6717
80 -229.382724 0.293E-03 0.670036 0.247E-02 0.018783 0.500E-04 860.6980
81 -229.382676 0.293E-03 0.669686 0.246E-02 0.018776 0.499E-04 863.9993
82 -229.382633 0.293E-03 0.669271 0.247E-02 0.018771 0.495E-04 870.4748
83 -229.382644 0.290E-03 0.669381 0.244E-02 0.018773 0.490E-04 872.7883
84 -229.382661 0.287E-03 0.669337 0.241E-02 0.018778 0.487E-04 881.2837
85 -229.382619 0.286E-03 0.669145 0.239E-02 0.018770 0.489E-04 885.7270
86 -229.382700 0.288E-03 0.669455 0.236E-02 0.018789 0.497E-04 894.2055
87 -229.382808 0.304E-03 0.670249 0.246E-02 0.018804 0.513E-04 902.2685
88 -229.382779 0.302E-03 0.670035 0.244E-02 0.018799 0.510E-04 903.5275
89 -229.382827 0.303E-03 0.670278 0.243E-02 0.018808 0.512E-04 910.7667
90 -229.382792 0.301E-03 0.670121 0.241E-02 0.018800 0.513E-04 912.3664
91 -229.382715 0.308E-03 0.669434 0.248E-02 0.018791 0.514E-04 924.5306
92 -229.382700 0.305E-03 0.669402 0.245E-02 0.018788 0.510E-04 929.2625
93 -229.382718 0.302E-03 0.669602 0.243E-02 0.018789 0.504E-04 934.9902
94 -229.382699 0.295E-03 0.669615 0.239E-02 0.018781 0.492E-04 937.5565
95 -229.382777 0.302E-03 0.670317 0.247E-02 0.018791 0.496E-04 940.6052
96 -229.382755 0.300E-03 0.670195 0.245E-02 0.018788 0.492E-04 947.8535
97 -229.382712 0.300E-03 0.669895 0.244E-02 0.018780 0.492E-04 956.9411
98 -229.382727 0.297E-03 0.670050 0.242E-02 0.018783 0.488E-04 959.6264
100 -229.382761 0.292E-03 0.670561 0.240E-02 0.018783 0.478E-04 964.3224
101 -229.382787 0.291E-03 0.670867 0.240E-02 0.018785 0.474E-04 967.6998
103 -229.382790 0.286E-03 0.670920 0.235E-02 0.018786 0.464E-04 979.2377
104 -229.382795 0.283E-03 0.670953 0.233E-02 0.018787 0.460E-04 989.5880
105 -229.382807 0.281E-03 0.671097 0.231E-02 0.018789 0.456E-04 998.2137
107 -229.382872 0.279E-03 0.671487 0.229E-02 0.018801 0.459E-04 1003.5848
109 -229.382898 0.276E-03 0.671761 0.227E-02 0.018804 0.453E-04 1008.0010
110 -229.382857 0.277E-03 0.671335 0.229E-02 0.018801 0.450E-04 1012.2497
111 -229.382897 0.277E-03 0.671636 0.229E-02 0.018805 0.448E-04 1019.6432
112 -229.382923 0.276E-03 0.671918 0.229E-02 0.018808 0.445E-04 1021.6245
113 -229.382912 0.274E-03 0.671765 0.227E-02 0.018807 0.441E-04 1028.8181
114 -229.382873 0.268E-03 0.671330 0.221E-02 0.018805 0.437E-04 1035.1597
115 -229.382898 0.267E-03 0.671517 0.220E-02 0.018810 0.436E-04 1040.4265
117 -229.382915 0.263E-03 0.671657 0.216E-02 0.018811 0.429E-04 1043.6567
118 -229.382909 0.260E-03 0.671636 0.214E-02 0.018810 0.426E-04 1048.3505
119 -229.382922 0.259E-03 0.671812 0.213E-02 0.018810 0.422E-04 1051.0226
120 -229.382896 0.258E-03 0.671941 0.212E-02 0.018801 0.428E-04 1060.9468
121 -229.382883 0.256E-03 0.671930 0.210E-02 0.018798 0.425E-04 1062.8540
122 -229.382874 0.254E-03 0.671977 0.209E-02 0.018794 0.424E-04 1068.4300
123 -229.382879 0.252E-03 0.671938 0.207E-02 0.018797 0.421E-04 1077.3027
124 -229.382857 0.251E-03 0.671844 0.205E-02 0.018792 0.420E-04 1086.6524
125 -229.382897 0.252E-03 0.672078 0.205E-02 0.018799 0.423E-04 1094.9499
126 -229.382923 0.252E-03 0.672366 0.206E-02 0.018802 0.420E-04 1103.6414
127 -229.382891 0.252E-03 0.672125 0.205E-02 0.018797 0.420E-04 1106.2738
128 -229.382858 0.237E-03 0.672058 0.194E-02 0.018792 0.406E-04 1113.2765
129 -229.382879 0.236E-03 0.672294 0.194E-02 0.018794 0.404E-04 1116.0937
131 -229.382880 0.234E-03 0.672333 0.193E-02 0.018793 0.398E-04 1124.4105
132 -229.382878 0.233E-03 0.672282 0.192E-02 0.018793 0.395E-04 1126.5037
133 -229.382900 0.232E-03 0.672372 0.191E-02 0.018798 0.396E-04 1128.2073
134 -229.382908 0.230E-03 0.672418 0.189E-02 0.018799 0.393E-04 1134.2220
135 -229.382891 0.229E-03 0.672206 0.189E-02 0.018798 0.390E-04 1137.6351
136 -229.382894 0.227E-03 0.672234 0.188E-02 0.018798 0.387E-04 1142.2804
137 -229.382905 0.226E-03 0.672349 0.187E-02 0.018800 0.385E-04 1151.5091
138 -229.382890 0.225E-03 0.672240 0.186E-02 0.018798 0.382E-04 1157.8441
139 -229.382894 0.223E-03 0.672178 0.184E-02 0.018800 0.380E-04 1160.3527
140 -229.382887 0.222E-03 0.672123 0.183E-02 0.018799 0.378E-04 1162.2692
141 -229.382876 0.221E-03 0.672085 0.182E-02 0.018797 0.376E-04 1166.8586
142 -229.382914 0.218E-03 0.672454 0.180E-02 0.018801 0.367E-04 1172.0504
143 -229.382898 0.217E-03 0.672409 0.179E-02 0.018797 0.367E-04 1179.8106
144 -229.382887 0.216E-03 0.672337 0.178E-02 0.018795 0.365E-04 1184.1341
145 -229.382908 0.215E-03 0.672601 0.178E-02 0.018796 0.362E-04 1185.6101
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.879598936826762E-002
-------
.. >>>>> [ RES MEM : 2.962662 GB ] [ VIRT MEM : 14.517193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2033.450161 s ] [ CPU TIME: 256728.036088 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.962883 GB ] [ VIRT MEM : 14.517422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2033.471021 s ] [ CPU TIME: 256730.707214 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8565521719205055
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.27511135
# PT2 -0.10779687 0.00021529
# rPT2 -0.10580810 0.00021131
#
# E+PT2 -229.38290822 0.00021529
# E+rPT2 -229.38091945 0.00021131
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.678061926787391E-003
E = -229.275111349571
Variance = 0.672600740435614 +/- 1.784904251971342E-003
PT norm = 0.137098465958842 +/- 1.321672154347528E-004
PT2 = -0.107796872862550 +/- 2.152853304599770E-004
rPT2 = -0.105808104848737 +/- 2.113134844528300E-004
E+PT2 = -229.382908222433 +/- 2.152853304599770E-004
E+rPT2 = -229.380919454420 +/- 2.113134844528300E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.960586801479
Vee = 238.592926257232
Vecp = 0.000000000000000E+000
T = 228.984319431469
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1118 -229.41438795
-0.1239 -229.41419061
-0.1579 -229.40490174
-0.2089 -229.40429125
-0.2686 -229.40429717
-0.3315 -229.40323711
-0.3893 -229.40262984
=========== ===================
* Number of unique alpha determinants 110976
* Number of unique beta determinants 110991
* Saved determinants 1310720
.. >>>>> [ RES MEM : 3.258026 GB ] [ VIRT MEM : 15.036705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2053.185451 s ] [ CPU TIME: 258324.146497 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) 2.418665498495102
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2751113496 0.002678 0.148E-02
1 -229.2816271737 0.003179 0.153E-03
2 -229.2818036739 0.003435 0.112E-04
3 -229.2818399782 0.003584 0.237E-05
4 -229.2818451583 0.003658 0.230E-06
5 -229.2818458578 0.003675 0.313E-07
6 -229.2818459351 0.003684 0.371E-08
7 -229.2818459443 0.003687 0.402E-09
8 -229.2818459454 0.003688 0.422E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.799305 GB ] [ VIRT MEM : 17.092598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2140.912806 s ] [ CPU TIME: 269441.360480 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.588333 GB ] [ VIRT MEM : 15.373837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2141.041716 s ] [ CPU TIME: 269457.860680 s ] <<<<< ..
* Energy of state 1 -229.2818459453862
* S^2 of state 1 0.3688222141256523E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.572525 GB ] [ VIRT MEM : 15.373837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2149.453463 s ] [ CPU TIME: 269603.063965 s ] <<<<< ..
* Number of generators 1310715
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.253731 GB ] [ VIRT MEM : 15.014511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2149.947438 s ] [ CPU TIME: 269658.771369 s ] <<<<< ..
* Number of selectors 1310715
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.2818459453862
.. >>>>> [ RES MEM : 3.451210 GB ] [ VIRT MEM : 15.229050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2150.405603 s ] [ CPU TIME: 269717.421038 s ] <<<<< ..
* Number of generators 1310715
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.460781 GB ] [ VIRT MEM : 15.239796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2150.426364 s ] [ CPU TIME: 269720.078401 s ] <<<<< ..
* Number of selectors 1310715
* pt2_n_tasks_max 132
* Number of tasks 1753686
* Number of fragmented tasks 29523
* Number of threads for PT2 128
* Memory (Gb) 25.15940144676715
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.385046 0.286E-02 0.657708 0.260E-01 0.017540 0.354E-03 367.5320
4 -229.384605 0.198E-02 0.654013 0.179E-01 0.017492 0.243E-03 472.5803
5 -229.384959 0.154E-02 0.655718 0.136E-01 0.017549 0.195E-03 577.4161
6 -229.384781 0.125E-02 0.656416 0.110E-01 0.017488 0.169E-03 683.4156
7 -229.384436 0.111E-02 0.653679 0.963E-02 0.017426 0.156E-03 780.6546
8 -229.384122 0.105E-02 0.650832 0.889E-02 0.017384 0.153E-03 884.2159
9 -229.384390 0.974E-03 0.652806 0.827E-02 0.017426 0.141E-03 973.6830
10 -229.384267 0.877E-03 0.652290 0.739E-02 0.017413 0.127E-03 1015.1819
11 -229.383805 0.922E-03 0.648410 0.776E-02 0.017355 0.129E-03 1077.6113
12 -229.383919 0.848E-03 0.649397 0.714E-02 0.017361 0.117E-03 1169.4275
13 -229.383753 0.788E-03 0.646942 0.687E-02 0.017363 0.108E-03 1238.9332
14 -229.383755 0.728E-03 0.646611 0.636E-02 0.017366 0.998E-04 1321.3649
15 -229.383895 0.691E-03 0.646202 0.593E-02 0.017419 0.108E-03 1396.8109
16 -229.383949 0.648E-03 0.646650 0.556E-02 0.017428 0.101E-03 1403.8250
17 -229.383610 0.699E-03 0.644635 0.560E-02 0.017368 0.113E-03 1446.5274
18 -229.383721 0.668E-03 0.645156 0.530E-02 0.017390 0.109E-03 1532.1409
19 -229.383538 0.632E-03 0.644416 0.489E-02 0.017356 0.105E-03 1621.1297
20 -229.383648 0.609E-03 0.644748 0.464E-02 0.017378 0.102E-03 1706.6592
21 -229.383592 0.582E-03 0.644014 0.448E-02 0.017380 0.969E-04 1727.9466
22 -229.383791 0.590E-03 0.645945 0.469E-02 0.017399 0.944E-04 1794.0694
23 -229.383738 0.566E-03 0.646034 0.448E-02 0.017382 0.916E-04 1841.4293
24 -229.383751 0.541E-03 0.645789 0.430E-02 0.017394 0.884E-04 1897.2134
25 -229.383988 0.567E-03 0.647823 0.455E-02 0.017420 0.901E-04 1949.7171
26 -229.383759 0.592E-03 0.645810 0.482E-02 0.017393 0.907E-04 1967.0370
27 -229.384040 0.636E-03 0.647337 0.489E-02 0.017444 0.102E-03 2053.0289
28 -229.384075 0.614E-03 0.646865 0.473E-02 0.017468 0.101E-03 2131.7730
29 -229.384054 0.592E-03 0.646819 0.457E-02 0.017465 0.972E-04 2215.9670
30 -229.384158 0.582E-03 0.647624 0.448E-02 0.017481 0.952E-04 2294.5689
31 -229.384041 0.575E-03 0.646817 0.441E-02 0.017464 0.936E-04 2334.8771
32 -229.384064 0.557E-03 0.647029 0.427E-02 0.017469 0.907E-04 2416.4885
33 -229.384075 0.539E-03 0.646711 0.415E-02 0.017480 0.887E-04 2454.5365
34 -229.383977 0.533E-03 0.645550 0.409E-02 0.017475 0.885E-04 2540.1710
35 -229.384009 0.518E-03 0.645447 0.398E-02 0.017486 0.867E-04 2575.0494
36 -229.383978 0.504E-03 0.645347 0.386E-02 0.017478 0.846E-04 2622.7834
37 -229.383986 0.491E-03 0.645234 0.376E-02 0.017481 0.823E-04 2664.9023
38 -229.383940 0.480E-03 0.645127 0.366E-02 0.017467 0.815E-04 2686.1460
39 -229.383923 0.467E-03 0.644476 0.362E-02 0.017476 0.798E-04 2714.4112
40 -229.383777 0.452E-03 0.643914 0.350E-02 0.017439 0.775E-04 2760.5578
41 -229.383962 0.478E-03 0.644944 0.357E-02 0.017476 0.843E-04 2833.5195
42 -229.384095 0.486E-03 0.645684 0.356E-02 0.017499 0.856E-04 2911.5874
43 -229.384061 0.475E-03 0.645618 0.348E-02 0.017493 0.837E-04 2989.0290
44 -229.383942 0.480E-03 0.644782 0.350E-02 0.017474 0.840E-04 3005.7005
45 -229.383958 0.469E-03 0.644805 0.342E-02 0.017478 0.822E-04 3046.8969
46 -229.383942 0.458E-03 0.644556 0.336E-02 0.017486 0.783E-04 3061.7112
47 -229.384069 0.466E-03 0.645607 0.346E-02 0.017499 0.778E-04 3134.7372
48 -229.384135 0.461E-03 0.646165 0.343E-02 0.017508 0.767E-04 3153.1796
49 -229.384173 0.453E-03 0.646105 0.336E-02 0.017519 0.760E-04 3191.3656
50 -229.384234 0.448E-03 0.646696 0.334E-02 0.017527 0.748E-04 3251.4224
51 -229.384281 0.442E-03 0.647149 0.331E-02 0.017532 0.735E-04 3305.7088
52 -229.384225 0.437E-03 0.646679 0.328E-02 0.017525 0.724E-04 3340.7393
53 -229.384275 0.419E-03 0.647404 0.320E-02 0.017527 0.692E-04 3361.1548
54 -229.384192 0.420E-03 0.646703 0.322E-02 0.017516 0.688E-04 3394.4069
55 -229.384197 0.412E-03 0.647024 0.318E-02 0.017511 0.677E-04 3423.0602
56 -229.384211 0.405E-03 0.646792 0.313E-02 0.017518 0.670E-04 3437.9272
57 -229.384242 0.399E-03 0.646833 0.307E-02 0.017528 0.664E-04 3445.1720
58 -229.384242 0.392E-03 0.646748 0.302E-02 0.017529 0.653E-04 3493.9706
59 -229.384266 0.386E-03 0.646917 0.297E-02 0.017535 0.644E-04 3502.2974
60 -229.384285 0.380E-03 0.647250 0.294E-02 0.017534 0.633E-04 3523.1264
61 -229.384293 0.374E-03 0.647084 0.288E-02 0.017541 0.619E-04 3544.8500
62 -229.384290 0.368E-03 0.646999 0.283E-02 0.017541 0.609E-04 3580.5279
63 -229.384381 0.373E-03 0.647511 0.283E-02 0.017558 0.621E-04 3635.5274
64 -229.384390 0.367E-03 0.647779 0.280E-02 0.017557 0.612E-04 3643.3240
65 -229.384349 0.364E-03 0.647489 0.277E-02 0.017552 0.604E-04 3659.3452
66 -229.384283 0.364E-03 0.647168 0.275E-02 0.017538 0.611E-04 3664.3351
67 -229.384284 0.359E-03 0.647217 0.271E-02 0.017538 0.602E-04 3685.2955
68 -229.384237 0.357E-03 0.646863 0.269E-02 0.017530 0.598E-04 3715.8328
69 -229.384268 0.350E-03 0.646675 0.262E-02 0.017544 0.601E-04 3757.5237
70 -229.384252 0.345E-03 0.646611 0.258E-02 0.017541 0.593E-04 3769.0822
71 -229.384257 0.340E-03 0.646773 0.255E-02 0.017537 0.585E-04 3824.3152
72 -229.384223 0.337E-03 0.646420 0.254E-02 0.017534 0.578E-04 3832.2229
73 -229.384227 0.333E-03 0.646367 0.250E-02 0.017535 0.570E-04 3858.1437
74 -229.384212 0.328E-03 0.646243 0.247E-02 0.017531 0.563E-04 3919.1383
75 -229.384224 0.324E-03 0.646419 0.245E-02 0.017532 0.556E-04 3936.9700
76 -229.384242 0.320E-03 0.646249 0.242E-02 0.017541 0.556E-04 3955.2579
77 -229.384226 0.314E-03 0.645994 0.238E-02 0.017541 0.544E-04 4008.8898
78 -229.384221 0.310E-03 0.645859 0.235E-02 0.017542 0.537E-04 4057.2335
79 -229.384212 0.306E-03 0.645825 0.232E-02 0.017539 0.531E-04 4064.7555
80 -229.384205 0.302E-03 0.645663 0.230E-02 0.017539 0.524E-04 4117.2724
81 -229.384221 0.299E-03 0.645779 0.227E-02 0.017541 0.518E-04 4135.9037
82 -229.384198 0.296E-03 0.645622 0.225E-02 0.017537 0.513E-04 4175.5400
83 -229.384194 0.292E-03 0.645832 0.223E-02 0.017530 0.511E-04 4187.3804
84 -229.384158 0.291E-03 0.645742 0.221E-02 0.017523 0.510E-04 4224.5994
85 -229.384180 0.288E-03 0.645819 0.218E-02 0.017527 0.506E-04 4251.4326
86 -229.384224 0.288E-03 0.646382 0.223E-02 0.017530 0.501E-04 4294.1543
87 -229.384212 0.285E-03 0.646300 0.220E-02 0.017527 0.496E-04 4335.0136
88 -229.384233 0.276E-03 0.646293 0.212E-02 0.017534 0.484E-04 4340.7562
89 -229.384223 0.273E-03 0.646401 0.210E-02 0.017529 0.481E-04 4364.9123
90 -229.384252 0.271E-03 0.646465 0.208E-02 0.017536 0.481E-04 4377.7572
91 -229.384242 0.268E-03 0.646513 0.206E-02 0.017531 0.478E-04 4435.0900
92 -229.384251 0.266E-03 0.646721 0.204E-02 0.017532 0.473E-04 4465.3233
93 -229.384270 0.263E-03 0.647068 0.205E-02 0.017532 0.468E-04 4491.1623
94 -229.384129 0.258E-03 0.645865 0.196E-02 0.017516 0.472E-04 4500.1754
95 -229.384152 0.256E-03 0.645953 0.194E-02 0.017522 0.470E-04 4513.1511
96 -229.384156 0.253E-03 0.646090 0.193E-02 0.017521 0.466E-04 4545.0054
97 -229.384135 0.252E-03 0.645894 0.192E-02 0.017517 0.462E-04 4585.2587
98 -229.384114 0.250E-03 0.645757 0.190E-02 0.017514 0.459E-04 4600.0660
99 -229.384147 0.250E-03 0.645998 0.190E-02 0.017519 0.457E-04 4604.7122
100 -229.384134 0.247E-03 0.646102 0.188E-02 0.017515 0.455E-04 4622.9158
101 -229.384143 0.245E-03 0.646184 0.186E-02 0.017516 0.450E-04 4641.8493
102 -229.384167 0.244E-03 0.646395 0.186E-02 0.017519 0.447E-04 4647.5862
103 -229.384162 0.241E-03 0.646489 0.184E-02 0.017515 0.445E-04 4696.7524
104 -229.384184 0.240E-03 0.646717 0.184E-02 0.017517 0.441E-04 4749.1743
105 -229.384229 0.242E-03 0.646929 0.183E-02 0.017526 0.445E-04 4787.3270
106 -229.384286 0.251E-03 0.647339 0.188E-02 0.017533 0.455E-04 4792.7948
107 -229.384268 0.249E-03 0.647189 0.187E-02 0.017531 0.451E-04 4806.8486
108 -229.384229 0.250E-03 0.646805 0.189E-02 0.017528 0.448E-04 4813.1404
109 -229.384202 0.249E-03 0.646485 0.190E-02 0.017525 0.444E-04 4833.2525
110 -229.384179 0.248E-03 0.646517 0.189E-02 0.017518 0.446E-04 4863.0143
111 -229.384189 0.246E-03 0.646635 0.187E-02 0.017517 0.442E-04 4899.4479
112 -229.384159 0.245E-03 0.646338 0.188E-02 0.017514 0.440E-04 4911.9726
113 -229.384164 0.243E-03 0.646423 0.186E-02 0.017514 0.436E-04 4939.9768
114 -229.384175 0.241E-03 0.646368 0.185E-02 0.017518 0.434E-04 4981.4167
115 -229.384211 0.242E-03 0.646670 0.186E-02 0.017524 0.433E-04 5002.3649
116 -229.384197 0.240E-03 0.646609 0.184E-02 0.017520 0.431E-04 5009.5139
117 -229.384222 0.239E-03 0.646812 0.184E-02 0.017524 0.428E-04 5016.8316
118 -229.384214 0.238E-03 0.646693 0.183E-02 0.017523 0.425E-04 5038.2284
119 -229.384194 0.236E-03 0.646731 0.181E-02 0.017517 0.425E-04 5050.3120
120 -229.384232 0.232E-03 0.646989 0.182E-02 0.017522 0.408E-04 5095.5375
121 -229.384209 0.231E-03 0.646697 0.183E-02 0.017520 0.405E-04 5100.6052
122 -229.384264 0.236E-03 0.647007 0.184E-02 0.017531 0.415E-04 5127.2461
123 -229.384251 0.234E-03 0.646782 0.184E-02 0.017532 0.412E-04 5171.4654
124 -229.384247 0.232E-03 0.646762 0.182E-02 0.017531 0.409E-04 5220.6927
125 -229.384234 0.231E-03 0.646676 0.181E-02 0.017530 0.406E-04 5253.0265
126 -229.384269 0.231E-03 0.647138 0.186E-02 0.017532 0.403E-04 5297.0480
127 -229.384259 0.230E-03 0.647100 0.184E-02 0.017530 0.400E-04 5308.8744
128 -229.384264 0.228E-03 0.647168 0.183E-02 0.017531 0.397E-04 5352.0826
129 -229.384283 0.227E-03 0.647226 0.181E-02 0.017535 0.396E-04 5364.4163
130 -229.384286 0.225E-03 0.647267 0.180E-02 0.017535 0.393E-04 5369.5738
131 -229.384279 0.224E-03 0.647264 0.179E-02 0.017533 0.391E-04 5410.2549
132 -229.384283 0.222E-03 0.647303 0.177E-02 0.017533 0.388E-04 5418.5190
133 -229.384265 0.221E-03 0.647114 0.177E-02 0.017532 0.386E-04 5428.0242
134 -229.384281 0.220E-03 0.647168 0.176E-02 0.017535 0.384E-04 5451.7724
135 -229.384248 0.212E-03 0.647142 0.168E-02 0.017527 0.373E-04 5468.5339
136 -229.384244 0.210E-03 0.647168 0.167E-02 0.017526 0.371E-04 5490.1952
137 -229.384223 0.210E-03 0.646995 0.167E-02 0.017523 0.369E-04 5533.4373
138 -229.384246 0.210E-03 0.647059 0.166E-02 0.017529 0.371E-04 5558.0947
139 -229.384260 0.209E-03 0.647136 0.165E-02 0.017532 0.370E-04 5572.6224
140 -229.384267 0.207E-03 0.647281 0.164E-02 0.017531 0.367E-04 5579.2629
141 -229.384264 0.206E-03 0.647279 0.163E-02 0.017531 0.364E-04 5596.6792
142 -229.384255 0.205E-03 0.647213 0.162E-02 0.017530 0.362E-04 5624.0936
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.752959838952572E-002
-------
.. >>>>> [ RES MEM : 3.591938 GB ] [ VIRT MEM : 15.208031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7785.489853 s ] [ CPU TIME: 988264.102700 s ] <<<<< ..
* Number of generators 1310715
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.541569 GB ] [ VIRT MEM : 15.154297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7785.531000 s ] [ CPU TIME: 988269.367820 s ] <<<<< ..
* Number of selectors 1310715
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8638422317710877
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28184595
# PT2 -0.10240912 0.00020451
# rPT2 -0.10064486 0.00020099
#
# E+PT2 -229.38425507 0.00020451
# E+rPT2 -229.38249080 0.00020099
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.688222141256523E-003
E = -229.281845945386
Variance = 0.647212703831655 +/- 1.617795174658145E-003
PT norm = 0.132399389687135 +/- 1.366979557066521E-004
PT2 = -0.102409121845273 +/- 2.045133494094526E-004
rPT2 = -0.100644857906206 +/- 2.009900741296783E-004
E+PT2 = -229.384255067232 +/- 2.045133494094526E-004
E+rPT2 = -229.382490803292 +/- 2.009900741296783E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.975159669049
Vee = 238.582994453749
Vecp = 0.000000000000000E+000
T = 229.002089506706
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1058 -229.41312040
-0.1118 -229.41379216
-0.1239 -229.41400352
-0.1579 -229.40612344
-0.2089 -229.40501082
-0.2686 -229.40479616
-0.3315 -229.40375008
=========== ===================
* Number of unique alpha determinants 175405
* Number of unique beta determinants 175542
* Saved determinants 2621440
.. >>>>> [ RES MEM : 2.907703 GB ] [ VIRT MEM : 14.962250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7826.725086 s ] [ CPU TIME: 991726.096129 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) 4.593426939100027
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2818459454 0.003688 0.144E-02
1 -229.2885068608 0.004130 0.112E-03
2 -229.2886395925 0.004258 0.796E-05
3 -229.2886637550 0.004393 0.148E-05
4 -229.2886672211 0.004426 0.171E-06
5 -229.2886676347 0.004420 0.218E-07
6 -229.2886676906 0.004417 0.295E-08
7 -229.2886676976 0.004416 0.265E-09
8 -229.2886676983 0.004416 0.311E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.564606 GB ] [ VIRT MEM : 18.653255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8036.081708 s ] [ CPU TIME: 1018138.074763 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.064560 GB ] [ VIRT MEM : 15.129803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8036.275232 s ] [ CPU TIME: 1018157.484138 s ] <<<<< ..
* Energy of state 1 -229.2886676983492
* S^2 of state 1 0.4416466144196845E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.052551 GB ] [ VIRT MEM : 15.129803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8052.775394 s ] [ CPU TIME: 1018376.087081 s ] <<<<< ..
* Number of generators 2621432
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.104988 GB ] [ VIRT MEM : 15.172771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8053.478290 s ] [ CPU TIME: 1018459.304433 s ] <<<<< ..
* Number of selectors 2621432
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.2886676983492
.. >>>>> [ RES MEM : 3.436314 GB ] [ VIRT MEM : 15.530197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8054.406936 s ] [ CPU TIME: 1018578.166187 s ] <<<<< ..
* Number of generators 2621432
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.436451 GB ] [ VIRT MEM : 15.530197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8054.512938 s ] [ CPU TIME: 1018591.734487 s ] <<<<< ..
* Number of selectors 2621432
* pt2_n_tasks_max 263
* Number of tasks 3351582
* Number of fragmented tasks 29987
* Number of threads for PT2 128
* Memory (Gb) 32.34714168548584
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.384321 0.208E-02 0.609196 0.191E-01 0.016139 0.272E-03 1070.3449
4 -229.384250 0.140E-02 0.612399 0.133E-01 0.016041 0.212E-03 1371.6493
5 -229.384745 0.113E-02 0.614870 0.991E-02 0.016165 0.205E-03 1675.1403
6 -229.385353 0.112E-02 0.620553 0.100E-01 0.016235 0.184E-03 1985.9424
7 -229.385073 0.983E-03 0.621429 0.846E-02 0.016126 0.192E-03 2255.6945
8 -229.384393 0.109E-02 0.617985 0.818E-02 0.016006 0.202E-03 2559.5462
9 -229.384654 0.998E-03 0.620702 0.771E-02 0.016039 0.181E-03 2850.4767
10 -229.384397 0.928E-03 0.618573 0.721E-02 0.016013 0.164E-03 2927.1145
11 -229.384229 0.844E-03 0.617429 0.646E-02 0.015974 0.152E-03 3044.9082
12 -229.384113 0.777E-03 0.615448 0.622E-02 0.015981 0.139E-03 3268.9655
13 -229.384111 0.714E-03 0.614859 0.575E-02 0.015989 0.128E-03 3450.8038
14 -229.384356 0.706E-03 0.615996 0.544E-02 0.016037 0.128E-03 3722.6695
15 -229.384599 0.701E-03 0.618506 0.566E-02 0.016050 0.119E-03 3933.7215
16 -229.384455 0.669E-03 0.617935 0.531E-02 0.016025 0.112E-03 3956.8696
17 -229.384526 0.632E-03 0.617784 0.499E-02 0.016049 0.108E-03 4039.3984
18 -229.384850 0.680E-03 0.620641 0.552E-02 0.016086 0.109E-03 4287.0186
19 -229.384821 0.643E-03 0.619825 0.528E-02 0.016091 0.103E-03 4537.5041
20 -229.384916 0.617E-03 0.620672 0.508E-02 0.016107 0.987E-04 4808.1479
21 -229.384793 0.600E-03 0.620044 0.487E-02 0.016082 0.972E-04 4867.8689
22 -229.384707 0.582E-03 0.618439 0.484E-02 0.016092 0.929E-04 5058.6728
23 -229.384754 0.558E-03 0.619168 0.468E-02 0.016089 0.888E-04 5174.5407
24 -229.384941 0.567E-03 0.619908 0.454E-02 0.016131 0.949E-04 5345.5951
25 -229.384984 0.545E-03 0.621379 0.460E-02 0.016114 0.926E-04 5463.4045
26 -229.384906 0.529E-03 0.619953 0.464E-02 0.016119 0.891E-04 5517.7810
27 -229.384752 0.532E-03 0.618769 0.462E-02 0.016102 0.873E-04 5767.8781
28 -229.384850 0.522E-03 0.619605 0.453E-02 0.016114 0.850E-04 6006.5165
29 -229.384788 0.507E-03 0.618688 0.447E-02 0.016115 0.820E-04 6248.8400
30 -229.384864 0.496E-03 0.618990 0.433E-02 0.016131 0.808E-04 6482.1107
31 -229.384778 0.480E-03 0.617564 0.432E-02 0.016135 0.780E-04 6588.1184
32 -229.384677 0.476E-03 0.616936 0.423E-02 0.016116 0.779E-04 6839.0268
33 -229.384725 0.463E-03 0.617196 0.411E-02 0.016126 0.761E-04 6939.3689
34 -229.384749 0.450E-03 0.616756 0.401E-02 0.016141 0.755E-04 7187.7982
35 -229.384845 0.447E-03 0.617578 0.398E-02 0.016150 0.738E-04 7341.2789
36 -229.384794 0.438E-03 0.617296 0.388E-02 0.016139 0.726E-04 7491.9955
37 -229.384871 0.434E-03 0.618046 0.391E-02 0.016153 0.713E-04 7573.8223
38 -229.384907 0.424E-03 0.618047 0.380E-02 0.016164 0.703E-04 7631.3214
39 -229.384896 0.413E-03 0.618223 0.371E-02 0.016157 0.689E-04 7717.4915
40 -229.384781 0.419E-03 0.617510 0.368E-02 0.016136 0.705E-04 7819.0928
41 -229.384782 0.409E-03 0.617635 0.359E-02 0.016135 0.688E-04 8042.7112
42 -229.384880 0.411E-03 0.618081 0.353E-02 0.016158 0.711E-04 8276.2083
43 -229.384976 0.412E-03 0.619360 0.368E-02 0.016161 0.694E-04 8507.4552
44 -229.384975 0.401E-03 0.619110 0.360E-02 0.016166 0.675E-04 8543.5370
45 -229.384967 0.392E-03 0.619185 0.351E-02 0.016160 0.662E-04 8689.6639
46 -229.384991 0.385E-03 0.619004 0.344E-02 0.016169 0.653E-04 8724.4905
47 -229.384922 0.383E-03 0.618465 0.341E-02 0.016158 0.648E-04 8957.0665
48 -229.384878 0.377E-03 0.618265 0.334E-02 0.016150 0.640E-04 9026.2720
49 -229.384950 0.376E-03 0.618409 0.328E-02 0.016169 0.656E-04 9104.6070
50 -229.384893 0.371E-03 0.618139 0.324E-02 0.016156 0.644E-04 9290.1784
51 -229.384866 0.365E-03 0.618163 0.318E-02 0.016147 0.638E-04 9389.0703
52 -229.384884 0.358E-03 0.618380 0.312E-02 0.016144 0.626E-04 9528.6911
53 -229.384769 0.370E-03 0.617483 0.319E-02 0.016130 0.630E-04 9575.8252
54 -229.384803 0.365E-03 0.617642 0.314E-02 0.016135 0.620E-04 9729.1558
55 -229.384674 0.381E-03 0.616511 0.328E-02 0.016120 0.627E-04 9822.0755
56 -229.384585 0.377E-03 0.615861 0.326E-02 0.016109 0.616E-04 9881.3417
57 -229.384752 0.407E-03 0.616818 0.335E-02 0.016139 0.676E-04 9895.9732
58 -229.384734 0.400E-03 0.616663 0.329E-02 0.016135 0.666E-04 10023.4427
59 -229.384724 0.393E-03 0.616664 0.323E-02 0.016134 0.654E-04 10046.5745
60 -229.384766 0.389E-03 0.616883 0.319E-02 0.016142 0.648E-04 10097.5758
61 -229.384805 0.385E-03 0.617292 0.316E-02 0.016147 0.639E-04 10185.6867
62 -229.384873 0.384E-03 0.618129 0.322E-02 0.016151 0.630E-04 10265.9478
63 -229.385009 0.402E-03 0.619124 0.332E-02 0.016170 0.650E-04 10437.8444
64 -229.385107 0.403E-03 0.620387 0.339E-02 0.016177 0.638E-04 10455.7138
65 -229.385064 0.399E-03 0.620065 0.335E-02 0.016170 0.632E-04 10497.1876
66 -229.385000 0.398E-03 0.619642 0.333E-02 0.016158 0.633E-04 10509.0042
67 -229.385063 0.397E-03 0.620096 0.331E-02 0.016167 0.631E-04 10609.9430
68 -229.385123 0.396E-03 0.620525 0.329E-02 0.016179 0.632E-04 10679.5816
69 -229.385057 0.395E-03 0.619696 0.335E-02 0.016176 0.623E-04 10811.1187
70 -229.385067 0.390E-03 0.619749 0.330E-02 0.016178 0.614E-04 10835.8811
71 -229.385169 0.398E-03 0.620920 0.346E-02 0.016185 0.610E-04 11009.6171
72 -229.385151 0.393E-03 0.620676 0.342E-02 0.016185 0.601E-04 11034.4769
73 -229.385086 0.389E-03 0.620534 0.339E-02 0.016167 0.596E-04 11072.9147
74 -229.385128 0.385E-03 0.620635 0.334E-02 0.016179 0.600E-04 11251.3491
75 -229.385133 0.380E-03 0.620578 0.330E-02 0.016181 0.592E-04 11288.6510
76 -229.385132 0.375E-03 0.620361 0.326E-02 0.016186 0.586E-04 11347.0949
77 -229.385151 0.371E-03 0.620517 0.322E-02 0.016188 0.579E-04 11498.6761
78 -229.385192 0.368E-03 0.621102 0.323E-02 0.016189 0.571E-04 11582.0318
79 -229.385123 0.370E-03 0.620382 0.327E-02 0.016183 0.568E-04 11606.4145
80 -229.385193 0.372E-03 0.621377 0.338E-02 0.016185 0.561E-04 11770.8562
81 -229.385178 0.368E-03 0.621240 0.334E-02 0.016184 0.554E-04 11826.9175
82 -229.385191 0.364E-03 0.621477 0.331E-02 0.016184 0.547E-04 11928.9231
83 -229.385209 0.359E-03 0.621470 0.326E-02 0.016190 0.541E-04 11955.6695
84 -229.385210 0.354E-03 0.621544 0.322E-02 0.016190 0.534E-04 12065.1089
85 -229.385195 0.351E-03 0.621532 0.319E-02 0.016185 0.530E-04 12114.0104
86 -229.385188 0.347E-03 0.621250 0.316E-02 0.016189 0.525E-04 12233.2641
87 -229.385146 0.345E-03 0.621013 0.313E-02 0.016182 0.524E-04 12340.8570
88 -229.385119 0.342E-03 0.620902 0.310E-02 0.016178 0.519E-04 12359.5994
89 -229.385088 0.340E-03 0.620615 0.308E-02 0.016174 0.514E-04 12430.2023
90 -229.385205 0.356E-03 0.621298 0.312E-02 0.016195 0.548E-04 12456.0307
91 -229.385175 0.353E-03 0.620927 0.311E-02 0.016193 0.542E-04 12614.7356
92 -229.385195 0.351E-03 0.621176 0.308E-02 0.016193 0.540E-04 12674.5372
93 -229.385154 0.350E-03 0.620880 0.306E-02 0.016187 0.538E-04 12737.0181
94 -229.385142 0.346E-03 0.620804 0.303E-02 0.016186 0.532E-04 12770.9431
95 -229.385120 0.343E-03 0.620614 0.300E-02 0.016182 0.528E-04 12801.6255
96 -229.385102 0.340E-03 0.620398 0.298E-02 0.016182 0.522E-04 12881.0327
97 -229.385097 0.336E-03 0.620306 0.295E-02 0.016182 0.517E-04 12992.8869
98 -229.385078 0.334E-03 0.620208 0.292E-02 0.016180 0.512E-04 13029.8833
99 -229.385068 0.330E-03 0.620095 0.289E-02 0.016178 0.507E-04 13047.0265
100 -229.385077 0.327E-03 0.619953 0.287E-02 0.016184 0.505E-04 13095.8823
101 -229.385082 0.317E-03 0.619887 0.280E-02 0.016187 0.488E-04 13141.7989
102 -229.385088 0.314E-03 0.619955 0.277E-02 0.016188 0.483E-04 13153.0020
103 -229.385078 0.311E-03 0.619853 0.274E-02 0.016187 0.478E-04 13284.5300
104 -229.385128 0.312E-03 0.620351 0.276E-02 0.016192 0.476E-04 13430.7151
105 -229.385099 0.311E-03 0.620083 0.275E-02 0.016188 0.473E-04 13542.9022
106 -229.385163 0.314E-03 0.620446 0.275E-02 0.016200 0.482E-04 13561.6559
107 -229.385191 0.313E-03 0.620770 0.274E-02 0.016201 0.478E-04 13602.3408
108 -229.385185 0.310E-03 0.620635 0.272E-02 0.016202 0.473E-04 13621.3772
109 -229.385175 0.307E-03 0.620563 0.269E-02 0.016200 0.469E-04 13663.4987
110 -229.385202 0.305E-03 0.620528 0.267E-02 0.016209 0.474E-04 13732.7436
111 -229.385205 0.302E-03 0.620458 0.262E-02 0.016212 0.473E-04 13805.0496
112 -229.385191 0.299E-03 0.620443 0.260E-02 0.016209 0.470E-04 13849.3508
113 -229.385175 0.297E-03 0.620308 0.258E-02 0.016207 0.466E-04 13952.9333
114 -229.385195 0.295E-03 0.620434 0.256E-02 0.016209 0.462E-04 14030.2436
115 -229.385136 0.299E-03 0.620027 0.257E-02 0.016200 0.468E-04 14099.7834
116 -229.385101 0.298E-03 0.619742 0.256E-02 0.016195 0.466E-04 14110.8058
117 -229.385104 0.295E-03 0.619744 0.254E-02 0.016196 0.462E-04 14137.6116
118 -229.385110 0.293E-03 0.619856 0.252E-02 0.016196 0.458E-04 14185.2788
119 -229.385104 0.291E-03 0.619773 0.250E-02 0.016196 0.454E-04 14213.8106
120 -229.385087 0.289E-03 0.619688 0.248E-02 0.016193 0.452E-04 14343.9988
121 -229.385103 0.287E-03 0.619708 0.246E-02 0.016197 0.450E-04 14366.3783
122 -229.385122 0.285E-03 0.619778 0.244E-02 0.016201 0.448E-04 14428.6261
123 -229.385163 0.278E-03 0.620054 0.239E-02 0.016208 0.438E-04 14553.6964
124 -229.385154 0.275E-03 0.619885 0.238E-02 0.016208 0.435E-04 14681.0018
125 -229.385174 0.274E-03 0.619879 0.236E-02 0.016214 0.436E-04 14780.4757
126 -229.385164 0.272E-03 0.619814 0.234E-02 0.016213 0.433E-04 14898.3826
127 -229.385186 0.271E-03 0.619988 0.233E-02 0.016215 0.430E-04 14927.3857
128 -229.385130 0.274E-03 0.619592 0.234E-02 0.016207 0.435E-04 15010.3750
129 -229.385128 0.272E-03 0.619608 0.233E-02 0.016207 0.431E-04 15045.2648
130 -229.385186 0.276E-03 0.619946 0.233E-02 0.016217 0.440E-04 15058.0596
131 -229.385180 0.274E-03 0.619808 0.232E-02 0.016218 0.437E-04 15134.7479
132 -229.385184 0.272E-03 0.619873 0.230E-02 0.016217 0.434E-04 15158.0441
133 -229.385245 0.277E-03 0.620440 0.235E-02 0.016224 0.435E-04 15182.3282
134 -229.385254 0.275E-03 0.620475 0.234E-02 0.016225 0.432E-04 15252.4647
135 -229.385236 0.274E-03 0.620252 0.233E-02 0.016225 0.429E-04 15300.2771
136 -229.385192 0.269E-03 0.619910 0.230E-02 0.016218 0.424E-04 15350.4318
137 -229.385198 0.267E-03 0.620035 0.228E-02 0.016217 0.421E-04 15464.3841
138 -229.385152 0.269E-03 0.619673 0.230E-02 0.016210 0.424E-04 15539.5239
139 -229.385141 0.268E-03 0.619557 0.228E-02 0.016210 0.421E-04 15570.8816
140 -229.385175 0.268E-03 0.619658 0.227E-02 0.016218 0.426E-04 15589.2652
141 -229.385146 0.267E-03 0.619448 0.226E-02 0.016214 0.426E-04 15637.4296
142 -229.385144 0.266E-03 0.619470 0.225E-02 0.016212 0.423E-04 15705.7168
143 -229.385121 0.265E-03 0.619199 0.225E-02 0.016211 0.420E-04 15798.4058
144 -229.385155 0.265E-03 0.619475 0.225E-02 0.016215 0.419E-04 15846.4769
145 -229.385174 0.264E-03 0.619539 0.223E-02 0.016219 0.418E-04 15875.1474
146 -229.385173 0.262E-03 0.619463 0.222E-02 0.016221 0.416E-04 15954.4920
147 -229.385217 0.264E-03 0.619958 0.226E-02 0.016223 0.414E-04 16045.6867
148 -229.385201 0.263E-03 0.619920 0.224E-02 0.016220 0.413E-04 16082.1592
149 -229.385259 0.263E-03 0.619713 0.226E-02 0.016239 0.411E-04 16145.1902
150 -229.385245 0.262E-03 0.619676 0.224E-02 0.016235 0.410E-04 16173.4261
151 -229.385239 0.260E-03 0.619612 0.223E-02 0.016236 0.407E-04 16227.7990
152 -229.385209 0.260E-03 0.619340 0.223E-02 0.016232 0.406E-04 16331.4879
153 -229.385180 0.260E-03 0.619075 0.223E-02 0.016229 0.405E-04 16405.6496
154 -229.385193 0.259E-03 0.619231 0.222E-02 0.016230 0.402E-04 16489.9829
155 -229.385233 0.260E-03 0.619616 0.224E-02 0.016234 0.402E-04 16581.8888
156 -229.385258 0.260E-03 0.619734 0.223E-02 0.016239 0.402E-04 16623.5396
157 -229.385281 0.259E-03 0.619935 0.222E-02 0.016241 0.401E-04 16687.6485
158 -229.385254 0.259E-03 0.619710 0.222E-02 0.016238 0.400E-04 16727.4196
159 -229.385223 0.259E-03 0.619384 0.223E-02 0.016235 0.398E-04 16780.3045
160 -229.385200 0.259E-03 0.619151 0.223E-02 0.016233 0.396E-04 16829.0617
161 -229.385158 0.261E-03 0.619092 0.225E-02 0.016224 0.394E-04 16852.8327
162 -229.385140 0.260E-03 0.619043 0.224E-02 0.016220 0.394E-04 16894.8954
163 -229.385147 0.258E-03 0.619056 0.223E-02 0.016221 0.391E-04 16976.9711
164 -229.385156 0.257E-03 0.619034 0.221E-02 0.016225 0.391E-04 16989.0074
165 -229.385156 0.255E-03 0.619008 0.220E-02 0.016225 0.388E-04 17066.9521
166 -229.385175 0.254E-03 0.619096 0.219E-02 0.016229 0.388E-04 17078.4782
167 -229.385198 0.254E-03 0.619380 0.219E-02 0.016230 0.386E-04 17115.3390
168 -229.385205 0.253E-03 0.619535 0.219E-02 0.016228 0.383E-04 17164.1982
169 -229.385198 0.251E-03 0.619520 0.217E-02 0.016226 0.382E-04 17212.5498
170 -229.385180 0.250E-03 0.619309 0.217E-02 0.016225 0.380E-04 17300.0933
171 -229.385183 0.249E-03 0.619426 0.216E-02 0.016224 0.378E-04 17373.1216
172 -229.385253 0.257E-03 0.619997 0.222E-02 0.016233 0.385E-04 17459.4856
173 -229.385220 0.258E-03 0.619692 0.223E-02 0.016229 0.385E-04 17481.6942
174 -229.385225 0.256E-03 0.619829 0.222E-02 0.016228 0.383E-04 17558.0784
175 -229.385242 0.254E-03 0.620123 0.221E-02 0.016226 0.373E-04 17636.8416
176 -229.385235 0.253E-03 0.620089 0.219E-02 0.016225 0.371E-04 17685.1198
177 -229.385215 0.252E-03 0.619918 0.219E-02 0.016222 0.370E-04 17727.9186
178 -229.385245 0.253E-03 0.620239 0.220E-02 0.016224 0.369E-04 17741.9446
179 -229.385253 0.251E-03 0.620415 0.220E-02 0.016224 0.367E-04 17769.6197
180 -229.385274 0.251E-03 0.620724 0.220E-02 0.016224 0.365E-04 17812.8657
181 -229.385283 0.250E-03 0.620818 0.219E-02 0.016224 0.363E-04 17886.7097
182 -229.385271 0.249E-03 0.620658 0.219E-02 0.016224 0.361E-04 17967.4603
183 -229.385259 0.248E-03 0.620494 0.218E-02 0.016224 0.359E-04 17974.5291
184 -229.385260 0.246E-03 0.620455 0.217E-02 0.016225 0.357E-04 17996.1485
185 -229.385279 0.246E-03 0.620631 0.217E-02 0.016227 0.356E-04 18019.9366
186 -229.385293 0.245E-03 0.620693 0.216E-02 0.016230 0.355E-04 18071.6616
187 -229.385332 0.238E-03 0.621089 0.207E-02 0.016235 0.348E-04 18096.8896
188 -229.385343 0.237E-03 0.621249 0.206E-02 0.016235 0.346E-04 18141.8493
189 -229.385335 0.235E-03 0.621205 0.205E-02 0.016233 0.345E-04 18185.7472
190 -229.385320 0.235E-03 0.621084 0.204E-02 0.016232 0.343E-04 18245.5077
191 -229.385325 0.234E-03 0.621187 0.204E-02 0.016231 0.342E-04 18297.1001
192 -229.385326 0.232E-03 0.621200 0.203E-02 0.016231 0.340E-04 18340.3803
193 -229.385316 0.231E-03 0.621027 0.202E-02 0.016232 0.338E-04 18386.3529
194 -229.385298 0.231E-03 0.620971 0.201E-02 0.016228 0.339E-04 18464.0381
195 -229.385338 0.233E-03 0.621376 0.204E-02 0.016232 0.339E-04 18504.7785
196 -229.385361 0.233E-03 0.621512 0.204E-02 0.016236 0.340E-04 18534.3359
197 -229.385345 0.232E-03 0.621471 0.203E-02 0.016232 0.341E-04 18577.0056
198 -229.385342 0.231E-03 0.621453 0.202E-02 0.016230 0.339E-04 18629.4665
199 -229.385368 0.232E-03 0.621562 0.201E-02 0.016236 0.342E-04 18652.3068
200 -229.385418 0.226E-03 0.622018 0.194E-02 0.016240 0.339E-04 18667.8646
201 -229.385433 0.225E-03 0.622110 0.193E-02 0.016243 0.338E-04 18707.8868
202 -229.385417 0.224E-03 0.621925 0.193E-02 0.016242 0.337E-04 18732.5952
203 -229.385427 0.224E-03 0.622035 0.192E-02 0.016243 0.335E-04 18786.6748
204 -229.385430 0.222E-03 0.621995 0.191E-02 0.016244 0.334E-04 18807.5069
205 -229.385440 0.222E-03 0.622126 0.191E-02 0.016245 0.333E-04 18843.2242
206 -229.385445 0.221E-03 0.622215 0.190E-02 0.016245 0.331E-04 18868.0558
207 -229.385463 0.220E-03 0.622295 0.189E-02 0.016248 0.331E-04 18932.9737
208 -229.385462 0.219E-03 0.622213 0.189E-02 0.016249 0.330E-04 18966.1683
209 -229.385440 0.219E-03 0.622136 0.188E-02 0.016245 0.331E-04 18989.0263
210 -229.385427 0.219E-03 0.622055 0.187E-02 0.016243 0.330E-04 19020.2692
211 -229.385430 0.218E-03 0.622108 0.186E-02 0.016242 0.329E-04 19032.7923
212 -229.385405 0.218E-03 0.621834 0.187E-02 0.016241 0.327E-04 19057.3368
213 -229.385408 0.217E-03 0.621832 0.187E-02 0.016242 0.326E-04 19098.0672
214 -229.385403 0.216E-03 0.621790 0.186E-02 0.016241 0.325E-04 19138.8914
215 -229.385360 0.212E-03 0.621485 0.183E-02 0.016235 0.319E-04 19195.0403
216 -229.385357 0.211E-03 0.621450 0.182E-02 0.016234 0.317E-04 19226.1466
217 -229.385368 0.210E-03 0.621554 0.181E-02 0.016236 0.316E-04 19260.2933
218 -229.385354 0.210E-03 0.621469 0.181E-02 0.016233 0.315E-04 19300.1978
219 -229.385333 0.210E-03 0.621322 0.180E-02 0.016230 0.316E-04 19303.1691
220 -229.385343 0.209E-03 0.621387 0.180E-02 0.016231 0.315E-04 19328.2044
221 -229.385359 0.209E-03 0.621569 0.180E-02 0.016232 0.313E-04 19368.1920
222 -229.385338 0.209E-03 0.621423 0.180E-02 0.016229 0.314E-04 19383.9017
223 -229.385339 0.208E-03 0.621514 0.179E-02 0.016227 0.313E-04 19389.7018
224 -229.385339 0.207E-03 0.621530 0.178E-02 0.016227 0.311E-04 19430.6684
226 -229.385347 0.206E-03 0.621606 0.177E-02 0.016227 0.309E-04 19464.8792
227 -229.385340 0.205E-03 0.621599 0.176E-02 0.016225 0.308E-04 19492.5909
228 -229.385355 0.203E-03 0.621823 0.171E-02 0.016224 0.307E-04 19533.8681
229 -229.385341 0.202E-03 0.621696 0.171E-02 0.016222 0.306E-04 19576.8222
230 -229.385357 0.202E-03 0.621719 0.170E-02 0.016227 0.308E-04 19594.2869
231 -229.385352 0.201E-03 0.621622 0.170E-02 0.016227 0.306E-04 19633.8267
232 -229.385342 0.201E-03 0.621503 0.170E-02 0.016226 0.305E-04 19672.5581
233 -229.385332 0.200E-03 0.621464 0.169E-02 0.016224 0.304E-04 19679.8005
234 -229.385339 0.199E-03 0.621545 0.168E-02 0.016225 0.303E-04 19713.4973
235 -229.385331 0.198E-03 0.621491 0.168E-02 0.016223 0.302E-04 19733.7216
236 -229.385333 0.198E-03 0.621476 0.167E-02 0.016224 0.301E-04 19751.4866
237 -229.385323 0.197E-03 0.621363 0.167E-02 0.016224 0.300E-04 19763.5631
238 -229.385314 0.196E-03 0.621324 0.166E-02 0.016221 0.300E-04 19769.1844
239 -229.385332 0.196E-03 0.621557 0.167E-02 0.016222 0.298E-04 19785.3041
240 -229.385337 0.196E-03 0.621554 0.166E-02 0.016224 0.298E-04 19795.0006
241 -229.385328 0.195E-03 0.621468 0.166E-02 0.016223 0.297E-04 19821.8103
242 -229.385356 0.196E-03 0.621753 0.168E-02 0.016226 0.297E-04 19854.3906
243 -229.385360 0.196E-03 0.621741 0.167E-02 0.016227 0.296E-04 19856.4951
244 -229.385357 0.196E-03 0.621805 0.164E-02 0.016224 0.299E-04 19896.8806
245 -229.385334 0.196E-03 0.621604 0.164E-02 0.016222 0.299E-04 19922.1956
247 -229.385349 0.195E-03 0.621690 0.163E-02 0.016224 0.298E-04 19953.4566
248 -229.385352 0.194E-03 0.621759 0.163E-02 0.016224 0.297E-04 19990.5021
249 -229.385365 0.194E-03 0.621913 0.163E-02 0.016225 0.296E-04 19995.7989
250 -229.385359 0.193E-03 0.621899 0.162E-02 0.016223 0.295E-04 20015.2586
251 -229.385357 0.193E-03 0.621886 0.161E-02 0.016223 0.294E-04 20060.6506
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.622283364815542E-002
-------
.. >>>>> [ RES MEM : 5.206833 GB ] [ VIRT MEM : 16.932125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28132.770591 s ] [ CPU TIME: 3580878.432885 s ] <<<<< ..
* Number of generators 2621432
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.031513 GB ] [ VIRT MEM : 16.754368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28132.849370 s ] [ CPU TIME: 3580888.514746 s ] <<<<< ..
* Number of selectors 2621432
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8715110958658880
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28866770
# PT2 -0.09668975 0.00019269
# rPT2 -0.09514620 0.00018961
#
# E+PT2 -229.38535744 0.00019269
# E+rPT2 -229.38381390 0.00018961
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.416466144196845E-003
E = -229.288667698349
Variance = 0.621885967844086 +/- 1.613859617150007E-003
PT norm = 0.127368888069871 +/- 1.154078460460394E-004
PT2 = -9.668974513119558E-002 +/- 1.926874295127723E-004
rPT2 = -9.514620408999022E-002 +/- 1.896113953876046E-004
E+PT2 = -229.385357443480 +/- 1.926874295127723E-004
E+rPT2 = -229.383813902439 +/- 1.896113953876046E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -857.988676654878
Vee = 238.571853293203
Vecp = 0.000000000000000E+000
T = 229.019925900119
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1006 -229.40670821
-0.1058 -229.40966681
-0.1118 -229.41146597
-0.1239 -229.41279055
-0.1579 -229.40675358
-0.2089 -229.40546054
-0.2686 -229.40512897
=========== ===================
* Number of unique alpha determinants 281733
* Number of unique beta determinants 281779
* Saved determinants 5242880
.. >>>>> [ RES MEM : 4.133255 GB ] [ VIRT MEM : 16.581627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28230.283205 s ] [ CPU TIME: 3589710.733855 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.822932943701744
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2886676983 0.004416 0.152E-02
1 -229.2960006226 0.005056 0.994E-04
2 -229.2961252815 0.004950 0.644E-05
3 -229.2961465557 0.004929 0.138E-05
4 -229.2961497858 0.004921 0.166E-06
5 -229.2961502607 0.004913 0.240E-07
6 -229.2961503245 0.004912 0.326E-08
7 -229.2961503333 0.004913 0.400E-09
8 -229.2961503344 0.004913 0.617E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.549961 GB ] [ VIRT MEM : 24.056168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28806.903971 s ] [ CPU TIME: 3661342.225072 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.549915 GB ] [ VIRT MEM : 17.009277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28807.312159 s ] [ CPU TIME: 3661358.141883 s ] <<<<< ..
* Energy of state 1 -229.2961503343840
* S^2 of state 1 0.4912690029333474E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.110821 GB ] [ VIRT MEM : 16.536579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28840.611803 s ] [ CPU TIME: 3661675.720317 s ] <<<<< ..
* Number of generators 5242874
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.324551 GB ] [ VIRT MEM : 16.790501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28842.299009 s ] [ CPU TIME: 3661824.634988 s ] <<<<< ..
* Number of selectors 5242874
* pt2_n_tasks_max 525
* PT2 Energy denominator -229.2961503343840
.. >>>>> [ RES MEM : 5.105400 GB ] [ VIRT MEM : 17.634266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28844.175391 s ] [ CPU TIME: 3662047.647414 s ] <<<<< ..
* Number of generators 5242874
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.144436 GB ] [ VIRT MEM : 17.677238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28844.278550 s ] [ CPU TIME: 3662047.750436 s ] <<<<< ..
* Number of selectors 5242874
* pt2_n_tasks_max 525
* Number of tasks 6421514
* Number of fragmented tasks 30329
* Number of threads for PT2 128
* Memory (Gb) 32.65035681419074
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.388249 0.236E-02 0.604421 0.262E-01 0.015070 0.307E-03 2951.0050
4 -229.387495 0.177E-02 0.597516 0.191E-01 0.014994 0.217E-03 3792.3802
5 -229.387194 0.138E-02 0.598597 0.145E-01 0.014886 0.201E-03 4614.8795
6 -229.387951 0.136E-02 0.604140 0.130E-01 0.014992 0.200E-03 5438.4632
7 -229.387504 0.123E-02 0.600136 0.116E-01 0.014943 0.175E-03 6155.6212
8 -229.387833 0.111E-02 0.601657 0.101E-01 0.015004 0.162E-03 6943.6376
9 -229.387619 0.100E-02 0.599123 0.927E-02 0.014981 0.144E-03 7701.9196
10 -229.387188 0.974E-03 0.595511 0.889E-02 0.014932 0.137E-03 7973.2277
11 -229.387590 0.971E-03 0.596630 0.810E-02 0.015027 0.158E-03 8335.5169
12 -229.387411 0.903E-03 0.594021 0.784E-02 0.015036 0.144E-03 9047.7610
13 -229.387422 0.829E-03 0.595180 0.730E-02 0.015015 0.134E-03 9511.4564
14 -229.386996 0.881E-03 0.591478 0.773E-02 0.014963 0.134E-03 10189.3685
15 -229.387571 0.101E-02 0.593681 0.753E-02 0.015099 0.186E-03 10863.7633
16 -229.387864 0.981E-03 0.594647 0.708E-02 0.015163 0.184E-03 10909.9488
17 -229.388092 0.949E-03 0.596494 0.690E-02 0.015193 0.175E-03 11181.3801
18 -229.387659 0.997E-03 0.592607 0.761E-02 0.015143 0.173E-03 11780.7748
19 -229.387978 0.996E-03 0.595452 0.775E-02 0.015176 0.167E-03 12506.3302
20 -229.387853 0.955E-03 0.595158 0.732E-02 0.015150 0.161E-03 13185.1358
21 -229.387990 0.918E-03 0.595625 0.698E-02 0.015177 0.156E-03 13335.6658
22 -229.388031 0.876E-03 0.596457 0.670E-02 0.015177 0.148E-03 13766.8737
23 -229.387909 0.845E-03 0.595929 0.642E-02 0.015151 0.144E-03 14072.3520
24 -229.387704 0.835E-03 0.594945 0.623E-02 0.015109 0.144E-03 14563.4295
25 -229.387797 0.806E-03 0.596048 0.607E-02 0.015118 0.139E-03 14884.6229
26 -229.387610 0.811E-03 0.595241 0.586E-02 0.015084 0.142E-03 15027.2448
27 -229.387551 0.782E-03 0.595703 0.565E-02 0.015062 0.138E-03 15669.0194
28 -229.387528 0.754E-03 0.595913 0.545E-02 0.015053 0.134E-03 16282.0959
29 -229.387741 0.758E-03 0.597949 0.564E-02 0.015072 0.130E-03 16899.7104
30 -229.387695 0.734E-03 0.597422 0.548E-02 0.015068 0.126E-03 17548.0575
31 -229.387550 0.724E-03 0.596290 0.542E-02 0.015049 0.123E-03 17792.2118
32 -229.387630 0.706E-03 0.597143 0.531E-02 0.015059 0.120E-03 18254.3546
33 -229.387598 0.679E-03 0.596491 0.511E-02 0.015062 0.116E-03 18301.7334
34 -229.387636 0.659E-03 0.596483 0.496E-02 0.015071 0.113E-03 18393.8844
35 -229.387428 0.673E-03 0.595020 0.504E-02 0.015038 0.114E-03 18446.8452
36 -229.387572 0.670E-03 0.596210 0.504E-02 0.015055 0.112E-03 18499.4984
37 -229.387517 0.654E-03 0.595873 0.491E-02 0.015047 0.110E-03 18520.9782
38 -229.387740 0.675E-03 0.596823 0.487E-02 0.015093 0.117E-03 18549.6161
39 -229.387668 0.666E-03 0.596164 0.477E-02 0.015086 0.116E-03 18592.5867
40 -229.387561 0.658E-03 0.595471 0.470E-02 0.015071 0.114E-03 18632.3966
41 -229.387607 0.644E-03 0.595505 0.458E-02 0.015083 0.112E-03 18723.7926
42 -229.387580 0.629E-03 0.594966 0.450E-02 0.015087 0.109E-03 18805.6312
43 -229.387530 0.616E-03 0.594643 0.441E-02 0.015077 0.107E-03 18892.6797
44 -229.387472 0.604E-03 0.594243 0.432E-02 0.015069 0.105E-03 18911.5922
45 -229.387405 0.594E-03 0.594177 0.423E-02 0.015050 0.104E-03 18938.5362
46 -229.387314 0.585E-03 0.593748 0.414E-02 0.015034 0.103E-03 18953.1848
47 -229.387305 0.573E-03 0.593752 0.405E-02 0.015031 0.100E-03 19040.0123
48 -229.387338 0.562E-03 0.594195 0.399E-02 0.015030 0.983E-04 19072.9784
49 -229.387276 0.554E-03 0.594002 0.391E-02 0.015016 0.973E-04 19104.4254
50 -229.387154 0.556E-03 0.592746 0.404E-02 0.015005 0.959E-04 19176.3402
51 -229.387056 0.554E-03 0.591813 0.406E-02 0.014995 0.945E-04 19223.1178
52 -229.387067 0.547E-03 0.591872 0.400E-02 0.014998 0.930E-04 19258.7244
53 -229.386999 0.541E-03 0.591532 0.394E-02 0.014987 0.919E-04 19277.9115
54 -229.387031 0.532E-03 0.591756 0.387E-02 0.014991 0.903E-04 19343.2040
55 -229.387097 0.526E-03 0.592583 0.389E-02 0.014994 0.886E-04 19377.4111
56 -229.387070 0.517E-03 0.592488 0.382E-02 0.014989 0.872E-04 19399.5552
57 -229.387002 0.513E-03 0.592148 0.377E-02 0.014974 0.869E-04 19409.5427
58 -229.386973 0.505E-03 0.592066 0.370E-02 0.014966 0.858E-04 19475.0176
59 -229.387017 0.497E-03 0.592131 0.363E-02 0.014977 0.850E-04 19480.3444
60 -229.386995 0.489E-03 0.592181 0.357E-02 0.014969 0.839E-04 19513.8704
61 -229.387010 0.481E-03 0.592342 0.352E-02 0.014972 0.825E-04 19540.3992
62 -229.386968 0.475E-03 0.591952 0.348E-02 0.014968 0.813E-04 19572.0318
63 -229.387017 0.470E-03 0.592436 0.346E-02 0.014974 0.802E-04 19639.3243
64 -229.386971 0.465E-03 0.592064 0.343E-02 0.014967 0.792E-04 19657.8962
65 -229.386865 0.470E-03 0.591415 0.343E-02 0.014951 0.797E-04 19671.6510
66 -229.386793 0.469E-03 0.591273 0.339E-02 0.014933 0.801E-04 19673.8610
67 -229.386846 0.465E-03 0.591545 0.335E-02 0.014943 0.796E-04 19710.2172
68 -229.386819 0.459E-03 0.591494 0.331E-02 0.014936 0.787E-04 19738.0812
69 -229.386939 0.468E-03 0.592176 0.333E-02 0.014957 0.804E-04 19776.3908
70 -229.386952 0.462E-03 0.592364 0.329E-02 0.014956 0.792E-04 19784.5346
71 -229.386946 0.455E-03 0.592367 0.324E-02 0.014956 0.781E-04 19852.0380
72 -229.386935 0.449E-03 0.592323 0.319E-02 0.014953 0.771E-04 19856.1900
73 -229.386978 0.445E-03 0.592330 0.314E-02 0.014966 0.768E-04 19883.0468
74 -229.386964 0.439E-03 0.592611 0.311E-02 0.014958 0.761E-04 19947.5318
75 -229.386937 0.434E-03 0.592216 0.309E-02 0.014960 0.751E-04 19977.2418
76 -229.386916 0.429E-03 0.592178 0.305E-02 0.014955 0.742E-04 19999.7166
77 -229.386940 0.424E-03 0.592293 0.302E-02 0.014959 0.733E-04 20063.0503
78 -229.386948 0.418E-03 0.592531 0.299E-02 0.014957 0.724E-04 20099.6894
79 -229.386925 0.414E-03 0.592512 0.295E-02 0.014952 0.717E-04 20111.8884
80 -229.386959 0.410E-03 0.592833 0.293E-02 0.014955 0.708E-04 20165.4045
81 -229.386931 0.406E-03 0.592537 0.291E-02 0.014953 0.700E-04 20183.0855
82 -229.386919 0.400E-03 0.592602 0.287E-02 0.014949 0.691E-04 20225.5776
83 -229.386916 0.395E-03 0.592367 0.285E-02 0.014952 0.683E-04 20242.9700
84 -229.386974 0.394E-03 0.592849 0.285E-02 0.014960 0.679E-04 20279.7210
85 -229.386951 0.391E-03 0.592823 0.282E-02 0.014953 0.674E-04 20301.5006
86 -229.387047 0.398E-03 0.593345 0.283E-02 0.014970 0.687E-04 20352.9825
87 -229.387118 0.400E-03 0.594114 0.291E-02 0.014976 0.682E-04 20392.2022
88 -229.387088 0.396E-03 0.593783 0.289E-02 0.014974 0.674E-04 20397.4615
89 -229.387125 0.393E-03 0.593894 0.286E-02 0.014982 0.671E-04 20435.1709
90 -229.387111 0.389E-03 0.594051 0.283E-02 0.014976 0.667E-04 20442.0049
91 -229.387059 0.388E-03 0.593700 0.282E-02 0.014967 0.665E-04 20509.2790
92 -229.387083 0.386E-03 0.593808 0.281E-02 0.014971 0.660E-04 20536.6087
93 -229.387128 0.384E-03 0.594259 0.282E-02 0.014976 0.655E-04 20558.8387
94 -229.387140 0.380E-03 0.594398 0.279E-02 0.014976 0.648E-04 20570.6124
95 -229.387105 0.378E-03 0.594215 0.277E-02 0.014969 0.645E-04 20585.8620
96 -229.387166 0.379E-03 0.594471 0.275E-02 0.014981 0.649E-04 20612.8818
97 -229.387161 0.375E-03 0.594583 0.273E-02 0.014978 0.643E-04 20669.8047
98 -229.387134 0.372E-03 0.594347 0.271E-02 0.014976 0.637E-04 20691.6482
99 -229.387116 0.369E-03 0.594077 0.269E-02 0.014977 0.631E-04 20693.4061
100 -229.387101 0.365E-03 0.594006 0.267E-02 0.014974 0.625E-04 20714.3939
101 -229.387097 0.362E-03 0.594048 0.264E-02 0.014973 0.619E-04 20735.6721
102 -229.387111 0.358E-03 0.594020 0.262E-02 0.014977 0.614E-04 20741.0030
103 -229.387111 0.356E-03 0.593966 0.256E-02 0.014978 0.614E-04 20794.3079
104 -229.387127 0.353E-03 0.594124 0.254E-02 0.014980 0.608E-04 20846.3647
105 -229.387132 0.349E-03 0.594277 0.252E-02 0.014978 0.603E-04 20890.8914
106 -229.387110 0.347E-03 0.594125 0.251E-02 0.014976 0.597E-04 20905.0884
107 -229.387100 0.343E-03 0.594081 0.248E-02 0.014973 0.593E-04 20917.5838
108 -229.387093 0.340E-03 0.594060 0.246E-02 0.014971 0.588E-04 20924.8933
109 -229.387125 0.339E-03 0.594325 0.245E-02 0.014975 0.584E-04 20950.0919
110 -229.387100 0.337E-03 0.594228 0.243E-02 0.014969 0.581E-04 20968.8753
111 -229.387053 0.337E-03 0.593780 0.245E-02 0.014965 0.578E-04 21010.5662
112 -229.387047 0.334E-03 0.593730 0.243E-02 0.014963 0.573E-04 21028.1451
113 -229.387039 0.331E-03 0.593593 0.241E-02 0.014963 0.568E-04 21060.3772
114 -229.387002 0.330E-03 0.593378 0.240E-02 0.014956 0.567E-04 21085.0919
115 -229.387008 0.327E-03 0.593334 0.238E-02 0.014958 0.562E-04 21117.1909
116 -229.386969 0.322E-03 0.593312 0.235E-02 0.014947 0.556E-04 21128.0800
117 -229.386993 0.320E-03 0.593562 0.234E-02 0.014950 0.552E-04 21136.1317
118 -229.387002 0.317E-03 0.593683 0.233E-02 0.014950 0.547E-04 21154.2968
119 -229.387010 0.315E-03 0.593904 0.232E-02 0.014949 0.542E-04 21166.7062
120 -229.387060 0.316E-03 0.594263 0.233E-02 0.014957 0.543E-04 21223.6113
121 -229.387043 0.314E-03 0.594290 0.231E-02 0.014952 0.541E-04 21234.1567
122 -229.387055 0.311E-03 0.594318 0.229E-02 0.014954 0.537E-04 21263.4976
123 -229.387069 0.309E-03 0.594426 0.227E-02 0.014957 0.533E-04 21313.2035
124 -229.387083 0.307E-03 0.594488 0.225E-02 0.014959 0.530E-04 21372.2565
125 -229.387079 0.305E-03 0.594496 0.224E-02 0.014958 0.526E-04 21410.0147
126 -229.387107 0.303E-03 0.594521 0.222E-02 0.014965 0.527E-04 21458.2827
127 -229.387111 0.301E-03 0.594434 0.220E-02 0.014968 0.524E-04 21473.6631
128 -229.387122 0.294E-03 0.594472 0.217E-02 0.014970 0.511E-04 21512.9696
129 -229.387131 0.292E-03 0.594559 0.215E-02 0.014971 0.507E-04 21531.5703
131 -229.387107 0.288E-03 0.594420 0.212E-02 0.014967 0.501E-04 21564.4864
132 -229.387086 0.287E-03 0.594237 0.211E-02 0.014965 0.498E-04 21576.5768
133 -229.387097 0.285E-03 0.594324 0.210E-02 0.014965 0.494E-04 21587.0924
134 -229.387066 0.284E-03 0.594028 0.210E-02 0.014962 0.491E-04 21618.1566
135 -229.387083 0.283E-03 0.594150 0.209E-02 0.014965 0.488E-04 21634.0978
136 -229.387089 0.281E-03 0.594270 0.208E-02 0.014964 0.484E-04 21658.5451
137 -229.387106 0.279E-03 0.594327 0.207E-02 0.014968 0.482E-04 21704.7417
138 -229.387093 0.278E-03 0.594258 0.205E-02 0.014965 0.479E-04 21736.3475
139 -229.387183 0.274E-03 0.595002 0.202E-02 0.014976 0.472E-04 21753.9015
140 -229.387171 0.272E-03 0.594852 0.202E-02 0.014975 0.469E-04 21764.4097
141 -229.387148 0.271E-03 0.594660 0.201E-02 0.014972 0.467E-04 21781.1216
142 -229.387126 0.270E-03 0.594530 0.200E-02 0.014968 0.465E-04 21801.7689
143 -229.387106 0.269E-03 0.594441 0.199E-02 0.014964 0.464E-04 21837.5516
144 -229.387115 0.267E-03 0.594645 0.199E-02 0.014962 0.461E-04 21856.7603
145 -229.387154 0.268E-03 0.594891 0.199E-02 0.014969 0.463E-04 21870.2527
146 -229.387213 0.273E-03 0.595448 0.205E-02 0.014976 0.464E-04 21887.0926
147 -229.387189 0.272E-03 0.595293 0.204E-02 0.014971 0.463E-04 21930.3611
148 -229.387187 0.270E-03 0.595255 0.203E-02 0.014972 0.460E-04 21946.7163
149 -229.387177 0.268E-03 0.595274 0.202E-02 0.014969 0.457E-04 21978.4213
150 -229.387207 0.268E-03 0.595392 0.201E-02 0.014975 0.459E-04 21989.4903
151 -229.387195 0.267E-03 0.595321 0.199E-02 0.014973 0.456E-04 22011.0630
152 -229.387182 0.265E-03 0.595438 0.198E-02 0.014966 0.453E-04 22053.9419
153 -229.387160 0.264E-03 0.595255 0.198E-02 0.014963 0.450E-04 22076.8170
154 -229.387122 0.265E-03 0.594878 0.200E-02 0.014960 0.449E-04 22109.8524
155 -229.387107 0.264E-03 0.594750 0.199E-02 0.014958 0.446E-04 22149.1744
156 -229.387079 0.263E-03 0.594524 0.199E-02 0.014954 0.446E-04 22169.0890
157 -229.387063 0.262E-03 0.594402 0.198E-02 0.014951 0.443E-04 22200.7089
158 -229.387061 0.261E-03 0.594301 0.197E-02 0.014953 0.441E-04 22218.1367
159 -229.387050 0.259E-03 0.594189 0.196E-02 0.014952 0.438E-04 22240.7089
160 -229.387062 0.258E-03 0.594437 0.197E-02 0.014951 0.435E-04 22265.3461
161 -229.387064 0.256E-03 0.594533 0.196E-02 0.014950 0.433E-04 22276.4300
162 -229.387051 0.255E-03 0.594442 0.195E-02 0.014948 0.431E-04 22292.0562
163 -229.387070 0.254E-03 0.594546 0.194E-02 0.014951 0.429E-04 22331.3555
164 -229.387070 0.253E-03 0.594515 0.193E-02 0.014951 0.427E-04 22335.9904
165 -229.387081 0.251E-03 0.594572 0.192E-02 0.014954 0.425E-04 22372.2902
166 -229.387091 0.250E-03 0.594648 0.191E-02 0.014955 0.422E-04 22374.4615
167 -229.387093 0.248E-03 0.594516 0.190E-02 0.014958 0.421E-04 22396.7547
168 -229.387110 0.248E-03 0.594625 0.189E-02 0.014960 0.419E-04 22411.4531
169 -229.387075 0.244E-03 0.594411 0.187E-02 0.014955 0.414E-04 22443.0775
170 -229.387090 0.243E-03 0.594520 0.186E-02 0.014957 0.412E-04 22482.4719
171 -229.387064 0.243E-03 0.594400 0.185E-02 0.014952 0.413E-04 22499.8280
172 -229.387044 0.242E-03 0.594288 0.185E-02 0.014948 0.412E-04 22536.6552
173 -229.387059 0.241E-03 0.594397 0.184E-02 0.014951 0.411E-04 22550.1067
174 -229.387038 0.241E-03 0.594215 0.184E-02 0.014948 0.409E-04 22572.7397
175 -229.387071 0.241E-03 0.594383 0.183E-02 0.014954 0.411E-04 22605.5601
176 -229.387094 0.241E-03 0.594510 0.183E-02 0.014958 0.410E-04 22624.7391
177 -229.387078 0.240E-03 0.594456 0.182E-02 0.014954 0.410E-04 22651.2877
178 -229.387064 0.239E-03 0.594245 0.182E-02 0.014954 0.407E-04 22656.5185
179 -229.387044 0.239E-03 0.594058 0.182E-02 0.014951 0.406E-04 22668.9657
180 -229.387053 0.238E-03 0.594198 0.182E-02 0.014951 0.403E-04 22676.9682
181 -229.387048 0.236E-03 0.594171 0.181E-02 0.014951 0.401E-04 22709.3498
182 -229.387035 0.235E-03 0.594148 0.180E-02 0.014947 0.401E-04 22745.0034
183 -229.387036 0.234E-03 0.594249 0.179E-02 0.014946 0.398E-04 22748.6535
184 -229.387036 0.233E-03 0.594396 0.178E-02 0.014944 0.397E-04 22761.6740
185 -229.387030 0.229E-03 0.594374 0.177E-02 0.014943 0.394E-04 22772.8844
186 -229.387056 0.230E-03 0.594507 0.176E-02 0.014948 0.395E-04 22791.7940
187 -229.387037 0.229E-03 0.594385 0.176E-02 0.014945 0.394E-04 22804.8451
188 -229.387074 0.231E-03 0.594741 0.178E-02 0.014949 0.393E-04 22825.6116
189 -229.387054 0.231E-03 0.594578 0.178E-02 0.014946 0.392E-04 22846.9795
190 -229.387038 0.230E-03 0.594500 0.177E-02 0.014943 0.392E-04 22878.3724
191 -229.387041 0.229E-03 0.594534 0.177E-02 0.014943 0.389E-04 22900.7180
192 -229.387019 0.229E-03 0.594310 0.177E-02 0.014941 0.388E-04 22918.0248
193 -229.386991 0.224E-03 0.593923 0.170E-02 0.014939 0.381E-04 22943.2030
194 -229.386965 0.225E-03 0.593697 0.170E-02 0.014936 0.380E-04 22967.2762
195 -229.386966 0.223E-03 0.593795 0.170E-02 0.014934 0.379E-04 22984.2823
196 -229.386999 0.225E-03 0.594014 0.170E-02 0.014940 0.381E-04 22996.3951
197 -229.387015 0.224E-03 0.594112 0.170E-02 0.014942 0.379E-04 23010.5393
198 -229.387041 0.225E-03 0.594175 0.169E-02 0.014948 0.382E-04 23032.8821
199 -229.387031 0.224E-03 0.594096 0.168E-02 0.014947 0.381E-04 23050.5777
200 -229.387039 0.223E-03 0.594109 0.167E-02 0.014948 0.379E-04 23052.0532
201 -229.387069 0.224E-03 0.594318 0.168E-02 0.014954 0.382E-04 23071.9960
202 -229.387060 0.223E-03 0.594283 0.167E-02 0.014953 0.380E-04 23084.1197
203 -229.387070 0.222E-03 0.594302 0.166E-02 0.014955 0.379E-04 23105.2642
204 -229.387086 0.221E-03 0.594410 0.166E-02 0.014957 0.378E-04 23112.6757
205 -229.387082 0.220E-03 0.594359 0.165E-02 0.014957 0.376E-04 23129.2343
206 -229.387054 0.221E-03 0.594139 0.166E-02 0.014953 0.376E-04 23138.9655
207 -229.387062 0.216E-03 0.594090 0.160E-02 0.014955 0.373E-04 23167.6754
208 -229.387071 0.215E-03 0.594179 0.159E-02 0.014956 0.371E-04 23175.2759
210 -229.387066 0.215E-03 0.594120 0.159E-02 0.014956 0.369E-04 23184.0421
212 -229.387042 0.215E-03 0.594009 0.159E-02 0.014951 0.368E-04 23194.1248
213 -229.387065 0.215E-03 0.594147 0.159E-02 0.014955 0.368E-04 23210.6550
214 -229.387074 0.214E-03 0.594185 0.158E-02 0.014957 0.367E-04 23229.2295
215 -229.387096 0.214E-03 0.594353 0.158E-02 0.014959 0.366E-04 23237.4925
216 -229.387097 0.213E-03 0.594340 0.158E-02 0.014960 0.365E-04 23262.8355
217 -229.387059 0.211E-03 0.594073 0.157E-02 0.014955 0.360E-04 23272.2250
218 -229.387061 0.210E-03 0.594124 0.156E-02 0.014955 0.359E-04 23289.5838
219 -229.387039 0.211E-03 0.593961 0.156E-02 0.014951 0.359E-04 23292.4032
220 -229.387053 0.210E-03 0.594033 0.156E-02 0.014954 0.358E-04 23314.0406
221 -229.387040 0.210E-03 0.593941 0.155E-02 0.014952 0.357E-04 23324.7297
222 -229.387026 0.209E-03 0.593771 0.156E-02 0.014951 0.356E-04 23326.3087
223 -229.387034 0.208E-03 0.593831 0.155E-02 0.014953 0.354E-04 23341.5820
224 -229.387042 0.208E-03 0.593893 0.154E-02 0.014954 0.353E-04 23351.6489
226 -229.387005 0.208E-03 0.593593 0.155E-02 0.014949 0.352E-04 23369.3644
227 -229.386980 0.208E-03 0.593411 0.155E-02 0.014945 0.352E-04 23378.0834
228 -229.386970 0.208E-03 0.593406 0.154E-02 0.014942 0.352E-04 23405.2585
229 -229.386951 0.207E-03 0.593305 0.154E-02 0.014939 0.352E-04 23422.8024
230 -229.386946 0.207E-03 0.593296 0.153E-02 0.014937 0.351E-04 23432.0486
231 -229.386942 0.206E-03 0.593360 0.153E-02 0.014935 0.351E-04 23450.0690
232 -229.386938 0.205E-03 0.593292 0.152E-02 0.014935 0.349E-04 23468.1028
233 -229.386956 0.205E-03 0.593378 0.152E-02 0.014938 0.349E-04 23471.3639
234 -229.386943 0.202E-03 0.593363 0.149E-02 0.014936 0.346E-04 23483.8086
235 -229.386936 0.202E-03 0.593323 0.149E-02 0.014935 0.345E-04 23493.5484
236 -229.386923 0.201E-03 0.593188 0.149E-02 0.014933 0.344E-04 23502.7883
237 -229.386924 0.200E-03 0.593192 0.148E-02 0.014933 0.343E-04 23510.6950
239 -229.386925 0.199E-03 0.593232 0.147E-02 0.014933 0.340E-04 23523.7328
240 -229.386912 0.198E-03 0.593125 0.147E-02 0.014931 0.339E-04 23529.6994
241 -229.386907 0.198E-03 0.593047 0.146E-02 0.014931 0.338E-04 23537.6484
242 -229.386905 0.197E-03 0.593062 0.146E-02 0.014930 0.337E-04 23556.2395
244 -229.386916 0.196E-03 0.593120 0.145E-02 0.014932 0.335E-04 23575.4846
245 -229.386906 0.195E-03 0.593041 0.144E-02 0.014930 0.334E-04 23582.3137
247 -229.386924 0.194E-03 0.593154 0.143E-02 0.014933 0.332E-04 23600.7091
248 -229.386905 0.194E-03 0.593003 0.144E-02 0.014930 0.331E-04 23616.6197
250 -229.386887 0.192E-03 0.592928 0.144E-02 0.014927 0.327E-04 23629.0042
251 -229.386895 0.192E-03 0.593015 0.143E-02 0.014928 0.325E-04 23646.0640
253 -229.386891 0.191E-03 0.593053 0.143E-02 0.014925 0.323E-04 23660.8051
254 -229.386903 0.190E-03 0.593193 0.143E-02 0.014927 0.322E-04 23679.1506
255 -229.386882 0.191E-03 0.593034 0.143E-02 0.014924 0.322E-04 23688.0682
256 -229.386900 0.191E-03 0.593114 0.143E-02 0.014928 0.323E-04 23697.0091
257 -229.386913 0.190E-03 0.593158 0.142E-02 0.014931 0.324E-04 23714.0217
258 -229.386929 0.190E-03 0.593261 0.142E-02 0.014934 0.323E-04 23734.6817
259 -229.386932 0.190E-03 0.593273 0.142E-02 0.014934 0.322E-04 23740.7535
260 -229.386965 0.192E-03 0.593527 0.143E-02 0.014939 0.324E-04 23765.8111
261 -229.386979 0.192E-03 0.593598 0.143E-02 0.014941 0.324E-04 23768.5152
263 -229.386982 0.190E-03 0.593629 0.142E-02 0.014942 0.322E-04 23787.3255
264 -229.386960 0.191E-03 0.593454 0.143E-02 0.014939 0.322E-04 23801.9301
265 -229.386945 0.191E-03 0.593358 0.142E-02 0.014936 0.322E-04 23814.1207
266 -229.386935 0.190E-03 0.593247 0.142E-02 0.014935 0.321E-04 23831.8915
267 -229.386939 0.190E-03 0.593275 0.142E-02 0.014936 0.319E-04 23842.1033
268 -229.386937 0.189E-03 0.593282 0.141E-02 0.014935 0.318E-04 23855.1969
270 -229.386953 0.187E-03 0.593357 0.139E-02 0.014939 0.317E-04 23875.5466
271 -229.386977 0.188E-03 0.593536 0.139E-02 0.014943 0.317E-04 23890.5044
272 -229.386965 0.187E-03 0.593455 0.139E-02 0.014941 0.317E-04 23907.7654
275 -229.386950 0.187E-03 0.593348 0.139E-02 0.014939 0.315E-04 23928.0040
276 -229.386951 0.186E-03 0.593388 0.138E-02 0.014938 0.314E-04 23943.3006
277 -229.386938 0.186E-03 0.593302 0.138E-02 0.014936 0.313E-04 23954.6840
278 -229.386921 0.186E-03 0.593172 0.138E-02 0.014934 0.313E-04 23959.8344
279 -229.386903 0.186E-03 0.593065 0.138E-02 0.014931 0.313E-04 23971.1424
280 -229.386937 0.188E-03 0.593247 0.139E-02 0.014937 0.317E-04 23981.9974
281 -229.386933 0.188E-03 0.593256 0.138E-02 0.014936 0.316E-04 23995.6326
282 -229.386938 0.187E-03 0.593373 0.138E-02 0.014935 0.315E-04 23998.4303
283 -229.386935 0.186E-03 0.593396 0.138E-02 0.014934 0.315E-04 24000.1397
284 -229.386953 0.187E-03 0.593519 0.138E-02 0.014936 0.314E-04 24014.1401
285 -229.386940 0.186E-03 0.593454 0.137E-02 0.014934 0.314E-04 24021.7205
286 -229.386952 0.186E-03 0.593530 0.137E-02 0.014936 0.314E-04 24025.8516
287 -229.386958 0.183E-03 0.593575 0.135E-02 0.014937 0.310E-04 24036.3991
288 -229.386980 0.184E-03 0.593748 0.135E-02 0.014940 0.311E-04 24051.3384
289 -229.386968 0.183E-03 0.593651 0.135E-02 0.014939 0.310E-04 24064.3183
290 -229.386964 0.183E-03 0.593628 0.135E-02 0.014938 0.309E-04 24077.9448
292 -229.386957 0.181E-03 0.593568 0.134E-02 0.014937 0.307E-04 24095.2452
293 -229.386954 0.181E-03 0.593563 0.133E-02 0.014936 0.306E-04 24106.1354
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.493580412889948E-002
-------
.. >>>>> [ RES MEM : 8.650860 GB ] [ VIRT MEM : 20.645897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52975.104007 s ] [ CPU TIME: 6729990.971537 s ] <<<<< ..
* Number of generators 5242874
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.728813 GB ] [ VIRT MEM : 20.731842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52975.230414 s ] [ CPU TIME: 6729991.097809 s ] <<<<< ..
* Number of selectors 5242874
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8794735961627207
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29615033
# PT2 -0.09080363 0.00018088
# rPT2 -0.08946737 0.00017822
#
# E+PT2 -229.38695397 0.00018088
# E+rPT2 -229.38561770 0.00017822
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.912690029333474E-003
E = -229.296150334384
Variance = 0.593563233340504 +/- 1.333720125068884E-003
PT norm = 0.122212127585193 +/- 1.253088659573573E-004
PT2 = -9.080363458809107E-002 +/- 1.808780896146308E-004
rPT2 = -8.946736751101825E-002 +/- 1.782162860732607E-004
E+PT2 = -229.386953968972 +/- 1.808780896146308E-004
E+rPT2 = -229.385617701895 +/- 1.782162860732607E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.000428684165
Vee = 238.557368260099
Vecp = 0.000000000000000E+000
T = 229.038680326474
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0951 -229.41403570
-0.1006 -229.41059412
-0.1058 -229.41086109
-0.1118 -229.41161468
-0.1239 -229.41252646
-0.1579 -229.40750009
-0.2089 -229.40598974
=========== ===================
* Number of unique alpha determinants 458275
* Number of unique beta determinants 458256
* Saved determinants 10485760
.. >>>>> [ RES MEM : 6.950531 GB ] [ VIRT MEM : 19.939140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53113.791452 s ] [ CPU TIME: 6739087.867305 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) 17.09309880435467
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2961503344 0.004913 0.163E-02
1 -229.3043349612 0.005205 0.184E-03
2 -229.3044964809 0.005175 0.654E-05
3 -229.3045197514 0.005304 0.109E-05
4 -229.3045225662 0.005361 0.160E-06
5 -229.3045230062 0.005368 0.201E-07
6 -229.3045230640 0.005367 0.330E-08
7 -229.3045230729 0.005367 0.468E-09
8 -229.3045230744 0.005367 0.894E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.933949 GB ] [ VIRT MEM : 34.013355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53647.212073 s ] [ CPU TIME: 6800309.352848 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.855766 GB ] [ VIRT MEM : 19.833649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53648.174331 s ] [ CPU TIME: 6800317.673360 s ] <<<<< ..
* Energy of state 1 -229.3045230743807
* S^2 of state 1 0.5367322612713659E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 6.847336 GB ] [ VIRT MEM : 19.833649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53711.352561 s ] [ CPU TIME: 6800868.034635 s ] <<<<< ..
* Number of generators 10485743
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.954956 GB ] [ VIRT MEM : 19.717823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53714.850745 s ] [ CPU TIME: 6801113.704643 s ] <<<<< ..
* Number of selectors 10485743
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3045230743807
.. >>>>> [ RES MEM : 7.757725 GB ] [ VIRT MEM : 20.551807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53719.882175 s ] [ CPU TIME: 6801651.915450 s ] <<<<< ..
* Number of generators 10485743
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.757725 GB ] [ VIRT MEM : 20.551807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53720.118387 s ] [ CPU TIME: 6801652.151498 s ] <<<<< ..
* Number of selectors 10485743
* pt2_n_tasks_max 638
* Number of tasks 11857338
* Number of fragmented tasks 30612
* Number of threads for PT2 128
* Memory (Gb) 32.44828008715064
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.386660 0.234E-02 0.539773 0.187E-01 0.013345 0.321E-03 318.6663
4 -229.388265 0.237E-02 0.550982 0.176E-01 0.013612 0.364E-03 331.7981
5 -229.389536 0.225E-02 0.560308 0.166E-01 0.013784 0.332E-03 365.4410
6 -229.389485 0.181E-02 0.562864 0.136E-01 0.013739 0.272E-03 424.3243
7 -229.389926 0.158E-02 0.567726 0.125E-01 0.013788 0.233E-03 437.2824
8 -229.389987 0.137E-02 0.566489 0.108E-01 0.013823 0.204E-03 463.9749
9 -229.389288 0.140E-02 0.563204 0.101E-01 0.013689 0.226E-03 505.6047
10 -229.389122 0.126E-02 0.562910 0.903E-02 0.013634 0.209E-03 519.1944
11 -229.389729 0.130E-02 0.567110 0.921E-02 0.013733 0.214E-03 527.2246
12 -229.389317 0.125E-02 0.562933 0.942E-02 0.013693 0.199E-03 552.8996
13 -229.389312 0.115E-02 0.563926 0.870E-02 0.013670 0.184E-03 565.4091
14 -229.389514 0.108E-02 0.565315 0.814E-02 0.013700 0.174E-03 601.2763
15 -229.389720 0.103E-02 0.565164 0.757E-02 0.013766 0.175E-03 624.5617
16 -229.389452 0.999E-03 0.563928 0.718E-02 0.013711 0.173E-03 629.8878
17 -229.389222 0.966E-03 0.562637 0.686E-02 0.013675 0.166E-03 648.1375
18 -229.389077 0.922E-03 0.561377 0.659E-02 0.013654 0.158E-03 666.2834
19 -229.388978 0.876E-03 0.560848 0.627E-02 0.013635 0.150E-03 705.3359
20 -229.388824 0.845E-03 0.559938 0.601E-02 0.013611 0.144E-03 716.7899
21 -229.388824 0.803E-03 0.559909 0.572E-02 0.013610 0.137E-03 724.6257
22 -229.389059 0.801E-03 0.561489 0.568E-02 0.013638 0.134E-03 745.7993
23 -229.388834 0.798E-03 0.559996 0.563E-02 0.013603 0.133E-03 753.0093
24 -229.388805 0.764E-03 0.560562 0.542E-02 0.013582 0.129E-03 773.5169
25 -229.389015 0.768E-03 0.561947 0.539E-02 0.013615 0.129E-03 778.1552
26 -229.388798 0.769E-03 0.560010 0.554E-02 0.013591 0.126E-03 783.5625
27 -229.388884 0.745E-03 0.560964 0.541E-02 0.013596 0.121E-03 805.9969
28 -229.388906 0.718E-03 0.561691 0.526E-02 0.013589 0.117E-03 835.9159
29 -229.388723 0.717E-03 0.560075 0.533E-02 0.013568 0.115E-03 865.2549
30 -229.388855 0.705E-03 0.560597 0.518E-02 0.013593 0.114E-03 888.4541
31 -229.388556 0.745E-03 0.558116 0.560E-02 0.013557 0.116E-03 900.0966
32 -229.388440 0.731E-03 0.556885 0.556E-02 0.013549 0.113E-03 925.4595
33 -229.388585 0.723E-03 0.558553 0.564E-02 0.013558 0.109E-03 934.1560
34 -229.388848 0.755E-03 0.561255 0.610E-02 0.013581 0.110E-03 956.7772
35 -229.388827 0.733E-03 0.561019 0.593E-02 0.013580 0.107E-03 967.2747
36 -229.388970 0.726E-03 0.561424 0.578E-02 0.013614 0.109E-03 977.3911
37 -229.388847 0.717E-03 0.560391 0.571E-02 0.013597 0.108E-03 986.4660
38 -229.388820 0.698E-03 0.560694 0.557E-02 0.013583 0.106E-03 989.9784
39 -229.388761 0.683E-03 0.560205 0.544E-02 0.013578 0.103E-03 1001.5658
40 -229.388650 0.677E-03 0.559417 0.538E-02 0.013560 0.102E-03 1023.8682
41 -229.388624 0.660E-03 0.559253 0.525E-02 0.013556 0.999E-04 1034.5715
42 -229.388541 0.650E-03 0.558897 0.513E-02 0.013541 0.986E-04 1065.1926
43 -229.388579 0.636E-03 0.559469 0.504E-02 0.013542 0.962E-04 1080.6241
44 -229.388508 0.625E-03 0.558880 0.496E-02 0.013534 0.944E-04 1086.1685
45 -229.388570 0.617E-03 0.559506 0.491E-02 0.013539 0.929E-04 1096.3157
46 -229.388495 0.608E-03 0.558752 0.486E-02 0.013534 0.910E-04 1099.4932
47 -229.388466 0.596E-03 0.558576 0.476E-02 0.013528 0.892E-04 1122.2686
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350 -229.388817 0.192E-03 0.562782 0.152E-02 0.013546 0.304E-04 2694.7806
352 -229.388815 0.191E-03 0.562860 0.151E-02 0.013544 0.302E-04 2698.5924
354 -229.388808 0.190E-03 0.562791 0.150E-02 0.013544 0.301E-04 2700.2458
355 -229.388823 0.190E-03 0.562872 0.150E-02 0.013547 0.301E-04 2709.9837
357 -229.388817 0.189E-03 0.562848 0.149E-02 0.013545 0.300E-04 2712.4353
358 -229.388805 0.189E-03 0.562762 0.149E-02 0.013544 0.300E-04 2716.2013
360 -229.388806 0.189E-03 0.562708 0.149E-02 0.013545 0.300E-04 2725.8088
361 -229.388815 0.188E-03 0.562821 0.146E-02 0.013547 0.300E-04 2729.7172
362 -229.388821 0.187E-03 0.562896 0.146E-02 0.013547 0.299E-04 2730.7328
364 -229.388807 0.187E-03 0.562810 0.146E-02 0.013545 0.298E-04 2733.5365
365 -229.388808 0.186E-03 0.562834 0.145E-02 0.013545 0.297E-04 2744.8644
369 -229.388802 0.185E-03 0.562792 0.145E-02 0.013543 0.295E-04 2746.4511
370 -229.388823 0.186E-03 0.562953 0.145E-02 0.013546 0.296E-04 2761.0284
374 -229.388805 0.185E-03 0.562829 0.144E-02 0.013543 0.293E-04 2774.4109
378 -229.388819 0.184E-03 0.562903 0.143E-02 0.013545 0.291E-04 2777.7890
379 -229.388818 0.183E-03 0.562917 0.143E-02 0.013545 0.291E-04 2779.3703
380 -229.388826 0.183E-03 0.562981 0.143E-02 0.013546 0.290E-04 2780.5852
381 -229.388833 0.182E-03 0.563006 0.142E-02 0.013547 0.290E-04 2788.3850
383 -229.388824 0.182E-03 0.563012 0.142E-02 0.013544 0.289E-04 2792.2272
384 -229.388811 0.182E-03 0.562935 0.142E-02 0.013542 0.289E-04 2797.2797
385 -229.388876 0.181E-03 0.563586 0.141E-02 0.013549 0.287E-04 2801.5358
386 -229.388886 0.180E-03 0.563677 0.141E-02 0.013550 0.287E-04 2808.2309
387 -229.388888 0.180E-03 0.563686 0.141E-02 0.013550 0.286E-04 2811.1711
388 -229.388890 0.179E-03 0.563667 0.140E-02 0.013551 0.286E-04 2817.6388
389 -229.388887 0.179E-03 0.563653 0.140E-02 0.013550 0.285E-04 2818.7649
392 -229.388889 0.178E-03 0.563707 0.139E-02 0.013550 0.283E-04 2835.5809
396 -229.388882 0.177E-03 0.563603 0.138E-02 0.013550 0.281E-04 2837.9145
397 -229.388892 0.176E-03 0.563626 0.138E-02 0.013552 0.281E-04 2839.4859
400 -229.388887 0.175E-03 0.563561 0.137E-02 0.013552 0.280E-04 2855.7194
403 -229.388874 0.175E-03 0.563421 0.137E-02 0.013551 0.280E-04 2864.2917
406 -229.388911 0.173E-03 0.563734 0.134E-02 0.013555 0.278E-04 2870.9739
409 -229.388923 0.172E-03 0.563786 0.133E-02 0.013557 0.277E-04 2898.4692
418 -229.388945 0.169E-03 0.563954 0.131E-02 0.013560 0.273E-04 2901.5625
420 -229.388940 0.169E-03 0.563867 0.131E-02 0.013561 0.271E-04 2908.8669
421 -229.388943 0.168E-03 0.563920 0.131E-02 0.013561 0.271E-04 2929.6030
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.355689783732664E-002
-------
.. >>>>> [ RES MEM : 9.373245 GB ] [ VIRT MEM : 21.462864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56688.807605 s ] [ CPU TIME: 7142630.516335 s ] <<<<< ..
* Number of generators 10485743
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.347057 GB ] [ VIRT MEM : 21.436489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56689.069513 s ] [ CPU TIME: 7142630.778085 s ] <<<<< ..
* Number of selectors 10485743
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30452307
# PT2 -0.08440054 0.00016629
# rPT2 -0.08327164 0.00016407
#
# E+PT2 -229.38892362 0.00016629
# E+rPT2 -229.38779471 0.00016407
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.367322612713659E-003
E = -229.304523074381
Variance = 0.563835282919614 +/- 1.286897119865783E-003
PT norm = 0.116434092246758 +/- 1.149479538786229E-004
PT2 = -8.440054136036758E-002 +/- 1.662904115045977E-004
rPT2 = -8.327163629437768E-002 +/- 1.640661830227975E-004
E+PT2 = -229.388923615741 +/- 1.662904115045977E-004
E+rPT2 = -229.387794710675 +/- 1.640661830227975E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.010064136363
Vee = 238.538708078928
Vecp = 0.000000000000000E+000
T = 229.058603219847
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0895 -229.41705406
-0.0951 -229.41569902
-0.1006 -229.41322789
-0.1058 -229.41264137
-0.1118 -229.41267209
-0.1239 -229.41297246
-0.1579 -229.40846899
=========== ===================
Wall time: 15:45:01
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