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Ec/triazine/cc-pvdz/triazine.localized.nofci.out
Mickaël Véril 236b6c2098 Update outputs
2020-12-24 15:33:57 +01:00

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Date: 10/12/2020 11:20:56
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : triazine.localized
Task server running : tcp://172.28.0.37:41279
* mo_num 99
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039340 s ] [ CPU TIME: 2.708473 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052180 s ] [ CPU TIME: 3.578891 s ] <<<<< ..
* N_int 2
MO map initialized: 12253725
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055673 s ] [ CPU TIME: 3.818103 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057616 s ] [ CPU TIME: 3.951819 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064903 s ] [ CPU TIME: 4.436368 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011410 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068300 s ] [ CPU TIME: 4.661387 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073775 s ] [ CPU TIME: 4.995585 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011490 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077901 s ] [ CPU TIME: 5.235334 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011673 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082842 s ] [ CPU TIME: 5.575759 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011673 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084138 s ] [ CPU TIME: 5.666754 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.223160 s ] [ CPU TIME: 13.647879 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.226537 s ] [ CPU TIME: 13.871827 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230797 s ] [ CPU TIME: 14.152584 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013321 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233572 s ] [ CPU TIME: 14.336788 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8075751
cpu time : 333.766179000000 s
wall time : 5.30673503875732 s ( x 62.8948263974675 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.112225 GB ] [ VIRT MEM : 5.167946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.416352 s ] [ CPU TIME: 339.879232 s ] <<<<< ..
Buffers : 34.05917 MB / core
42.85714 % in 3.98914504051208 s 132.145729064941 MB
Molecular integrals provided:
Size of MO map 143.590488433838 MB
Number of MO integrals: 7476732
cpu time : 345.694750000000 s
wall time : 5.63186812400818 s ( x 61.3818971588366 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.753628 GB ] [ VIRT MEM : 5.877384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.025598 s ] [ CPU TIME: 685.313829 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.753628 GB ] [ VIRT MEM : 5.877384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.062252 s ] [ CPU TIME: 687.910101 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886078
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.378468 GB ] [ VIRT MEM : 6.502876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.545835 s ] [ CPU TIME: 699.323460 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.378468 GB ] [ VIRT MEM : 6.502876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.546513 s ] [ CPU TIME: 699.323937 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.878544 GB ] [ VIRT MEM : 9.003368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.946704 s ] [ CPU TIME: 702.715520 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.878784 GB ] [ VIRT MEM : 9.003368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.991482 s ] [ CPU TIME: 704.447670 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.878784 GB ] [ VIRT MEM : 9.003368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.992289 s ] [ CPU TIME: 704.505477 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.879028 GB ] [ VIRT MEM : 11.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.993271 s ] [ CPU TIME: 704.574666 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.995598 s ] [ CPU TIME: 704.737757 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.996370 s ] [ CPU TIME: 704.792914 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.998087 s ] [ CPU TIME: 704.915033 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.998866 s ] [ CPU TIME: 704.970814 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.750465 GB ] [ VIRT MEM : 13.407032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.541474 s ] [ CPU TIME: 738.758529 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.750465 GB ] [ VIRT MEM : 13.407032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.562413 s ] [ CPU TIME: 739.302617 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.753506 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.598976 s ] [ CPU TIME: 741.662345 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.753506 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.600216 s ] [ CPU TIME: 741.746445 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.753708 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.639663 s ] [ CPU TIME: 742.820433 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.753708 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.641973 s ] [ CPU TIME: 742.977234 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.653826 s ] [ CPU TIME: 743.794803 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.654647 s ] [ CPU TIME: 743.851730 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.666657 s ] [ CPU TIME: 744.678666 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.667429 s ] [ CPU TIME: 744.732983 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.667796 s ] [ CPU TIME: 744.758289 s ] <<<<< ..
* Nuclear repulsion energy 212.1077264643031
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.706631 s ] [ CPU TIME: 747.431868 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.757797 s ] [ CPU TIME: 765.172875 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.758453 s ] [ CPU TIME: 765.173344 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.777001 s ] [ CPU TIME: 765.174104 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.798233 s ] [ CPU TIME: 765.214669 s ] <<<<< ..
* Energy of state 1 -278.7163416383639
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.442802 GB ] [ VIRT MEM : 23.165436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.312508 s ] [ CPU TIME: 782.180950 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.442802 GB ] [ VIRT MEM : 23.165436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.313412 s ] [ CPU TIME: 782.244928 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.442978 GB ] [ VIRT MEM : 26.291420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.315225 s ] [ CPU TIME: 782.366421 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.442978 GB ] [ VIRT MEM : 26.291420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.315667 s ] [ CPU TIME: 782.396483 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.442978 GB ] [ VIRT MEM : 26.291420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.316054 s ] [ CPU TIME: 782.425292 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7163416383639
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 93
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.445004 GB ] [ VIRT MEM : 33.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.045308 s ] [ CPU TIME: 800.102237 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.444599 GB ] [ VIRT MEM : 33.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.690430 s ] [ CPU TIME: 813.867459 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.444599 GB ] [ VIRT MEM : 33.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.676993 s ] [ CPU TIME: 845.170692 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.444633 GB ] [ VIRT MEM : 33.168983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.716757 s ] [ CPU TIME: 846.556671 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.1546079173420024E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.71634164
# PT2 -0.76479615 0.00000000
# rPT2 -0.63338504 0.00000000
#
# E+PT2 -279.48113779 0.00000000
# E+rPT2 -279.34972667 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.716341638364
Variance = 2.93002601103138
PT norm = 0.455493459448599
PT2 = -0.764796147443100
rPT2 = -0.633385035824984
E+PT2 = -279.481137785807 +/- 0.000000000000000E+000
E+rPT2 = -279.349726674189 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.444633 GB ] [ VIRT MEM : 33.168983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.718548 s ] [ CPU TIME: 846.685017 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 = 212.107726464303
Ven = -1076.16889298279
Vee = 306.806671516454
Vecp = 0.000000000000000E+000
T = 278.538153363671
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.446724 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.760848 s ] [ CPU TIME: 849.677307 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.446724 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.764225 s ] [ CPU TIME: 849.910438 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.446724 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.767318 s ] [ CPU TIME: 850.122199 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.446964 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.784890 s ] [ CPU TIME: 896.608903 s ] <<<<< ..
* Energy of state 1 -278.7479282210147
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.447140 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.257729 s ] [ CPU TIME: 913.817286 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.447140 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.258113 s ] [ CPU TIME: 913.845415 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7479282210147
.. >>>>> [ RES MEM : 12.884552 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.013554 s ] [ CPU TIME: 945.985287 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.884552 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.013871 s ] [ CPU TIME: 945.985553 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5348653905093670E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -279.4722837037 0.00 2.8171835996 0.1941203242 0.4077
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.884735 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.678307 s ] [ CPU TIME: 994.938868 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.884735 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.678596 s ] [ CPU TIME: 994.939105 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4803565989232372E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.74792822
# PT2 -0.72435548 0.00000000
# rPT2 -0.60660175 0.00000000
#
# E+PT2 -279.47228370 0.00000000
# E+rPT2 -279.35452997 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.747928221015
Variance = 2.81718359960424
PT norm = 0.440590880757549
PT2 = -0.724355482721753
rPT2 = -0.606601753640667
E+PT2 = -279.472283703736 +/- 0.000000000000000E+000
E+rPT2 = -279.354529974655 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.20399744628
Vee = 306.756565872101
Vecp = 0.000000000000000E+000
T = 278.591776888864
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6334 -279.46331763
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.884743 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.888606 s ] [ CPU TIME: 1043.665471 s ] <<<<< ..
* Energy of state 1 -278.7835721671154
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.547534 s ] [ CPU TIME: 1073.999375 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.547936 s ] [ CPU TIME: 1074.028503 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7835721671154
.. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.194537 s ] [ CPU TIME: 1104.063281 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.194786 s ] [ CPU TIME: 1104.063520 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5402806028723717E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -279.4669603275 0.00 2.7014491344 0.1807907897 0.5009
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.885193 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.011967 s ] [ CPU TIME: 1154.173747 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.885193 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.012253 s ] [ CPU TIME: 1154.173982 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1027163009747807
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.78357217
# PT2 -0.68338816 0.00000000
# rPT2 -0.57875465 0.00000000
#
# E+PT2 -279.46696033 0.00000000
# E+rPT2 -279.36232682 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.783572167115
Variance = 2.70144913443572
PT norm = 0.425195001970368
PT2 = -0.683388160395708
rPT2 = -0.578754650151868
E+PT2 = -279.466960327511 +/- 0.000000000000000E+000
E+rPT2 = -279.362326817267 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.25017731187
Vee = 306.709019924236
Vecp = 0.000000000000000E+000
T = 278.649858756213
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6066 -279.52437092
-0.6334 -279.49555272
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.885193 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.212888 s ] [ CPU TIME: 1202.473475 s ] <<<<< ..
* Energy of state 1 -278.8055139876268
* S^2 of state 1 0.000000000000000
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.737037 s ] [ CPU TIME: 1221.339010 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.737420 s ] [ CPU TIME: 1221.366583 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8055139876268
.. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.378319 s ] [ CPU TIME: 1251.006762 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.378605 s ] [ CPU TIME: 1251.006996 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5511110275983810E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -279.4617493219 0.00 2.6251327624 0.1716396511 0.4584
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.885540 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.405773 s ] [ CPU TIME: 1302.728216 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.885540 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.406063 s ] [ CPU TIME: 1302.728455 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1360409323893081
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.80551399
# PT2 -0.65623533 0.00000000
# rPT2 -0.56009997 0.00000000
#
# E+PT2 -279.46174932 0.00000000
# E+rPT2 -279.36561396 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.805513987627
Variance = 2.62513276237070
PT norm = 0.414294160092646
PT2 = -0.656235334301823
rPT2 = -0.560099970748742
E+PT2 = -279.461749321929 +/- 0.000000000000000E+000
E+rPT2 = -279.365613958376 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.22504180194
Vee = 306.653350466480
Vecp = 0.000000000000000E+000
T = 278.658450883527
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5788 -279.46430918
-0.6066 -279.50139063
-0.6334 -279.49159572
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.885906 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.641957 s ] [ CPU TIME: 1365.141047 s ] <<<<< ..
* Energy of state 1 -278.8359865891892
* S^2 of state 1 0.4588951797090352E-28
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.128328 s ] [ CPU TIME: 1389.054629 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.128726 s ] [ CPU TIME: 1389.083322 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8359865891892
.. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.797850 s ] [ CPU TIME: 1426.086808 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.798136 s ] [ CPU TIME: 1426.087046 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5727718770503998E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -279.4571713993 0.00 2.5283947487 0.1597438241 0.6103
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.886429 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.315227 s ] [ CPU TIME: 1502.205320 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.886429 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.315519 s ] [ CPU TIME: 1502.205559 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1813679952456710
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.83598659
# PT2 -0.62118481 0.00000000
# rPT2 -0.53562243 0.00000000
#
# E+PT2 -279.45717140 0.00000000
# E+rPT2 -279.37160902 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 4.588951797090352E-029
E = -278.835986589189
Variance = 2.52839474869549
PT norm = 0.399679651876043
PT2 = -0.621184810085016
rPT2 = -0.535622434165021
E+PT2 = -279.457171399274 +/- 0.000000000000000E+000
E+rPT2 = -279.371609023354 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.18701061933
Vee = 306.568520273726
Vecp = 0.000000000000000E+000
T = 278.674777292111
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5601 -279.50279425
-0.5788 -279.48747648
-0.6066 -279.49854414
-0.6334 -279.49301721
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.887329 GB ] [ VIRT MEM : 36.643421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.164844 s ] [ CPU TIME: 1584.413779 s ] <<<<< ..
* Energy of state 1 -278.8774023006889
* S^2 of state 1 0.7562558126803762E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 55
* Number of unique alpha determinants 55
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.664329 s ] [ CPU TIME: 1608.725116 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.664744 s ] [ CPU TIME: 1608.754654 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8774023006889
.. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.338857 s ] [ CPU TIME: 1645.696338 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.339150 s ] [ CPU TIME: 1645.696580 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6160935759544373E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
77 -279.4562906996 0.00 2.4069980879 0.1462754651 0.9915
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.890835 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.243262 s ] [ CPU TIME: 1751.785824 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.890835 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.243553 s ] [ CPU TIME: 1751.786063 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2406900821225658
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.87740230
# PT2 -0.57888840 0.00000000
# rPT2 -0.50501683 0.00000000
#
# E+PT2 -279.45629070 0.00000000
# E+rPT2 -279.38241913 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 7.562558126803762E-003
E = -278.877402300689
Variance = 2.40699808785685
PT norm = 0.382459756230524
PT2 = -0.578888398903097
rPT2 = -0.505016827551534
E+PT2 = -279.456290699592 +/- 0.000000000000000E+000
E+rPT2 = -279.382419128240 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.20644611956
Vee = 306.507405971845
Vecp = 0.000000000000000E+000
T = 278.713911382720
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5356 -279.56079445
-0.5601 -279.53705619
-0.5788 -279.51976221
-0.6066 -279.51567515
-0.6334 -279.50716894
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.892952 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.251093 s ] [ CPU TIME: 1827.368391 s ] <<<<< ..
* Energy of state 1 -278.9254587042711
* S^2 of state 1 0.1163857481024207E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 88
* Number of unique alpha determinants 88
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.635556 s ] [ CPU TIME: 1857.725248 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.635965 s ] [ CPU TIME: 1857.755196 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9254587042711
.. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.649721 s ] [ CPU TIME: 1900.945103 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.650008 s ] [ CPU TIME: 1900.945339 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7027369737625122E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
13 -279.4271804275 0.228E-01 2.3051939671 0.1191032094 1.0123
154 -279.4519547867 0.00 2.2548081111 0.1294196783 1.6372
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.893764 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.360288 s ] [ CPU TIME: 2044.787165 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.893764 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.360575 s ] [ CPU TIME: 2044.787402 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3086726075692903
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.92545870
# PT2 -0.52649608 0.00000000
# rPT2 -0.46616514 0.00000000
#
# E+PT2 -279.45195479 0.00000000
# E+rPT2 -279.39162384 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.163857481024207E-002
E = -278.925458704271
Variance = 2.25480811108376
PT norm = 0.359749465953303
PT2 = -0.526496082468516
rPT2 = -0.466165140032434
E+PT2 = -279.451954786740 +/- 0.000000000000000E+000
E+rPT2 = -279.391623844304 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.24006996733
Vee = 306.439248241122
Vecp = 0.000000000000000E+000
T = 278.767636557638
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5050 -279.50206738
-0.5356 -279.52548355
-0.5601 -279.52434894
-0.5788 -279.51788408
-0.6066 -279.51593592
-0.6334 -279.51042762
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.901707 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.734877 s ] [ CPU TIME: 2111.034266 s ] <<<<< ..
* Energy of state 1 -278.9779021998268
* S^2 of state 1 0.1826643403831269E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 139
* Number of unique alpha determinants 138
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.227230 s ] [ CPU TIME: 2135.279712 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.227615 s ] [ CPU TIME: 2135.307899 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9779021998268
.. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.887938 s ] [ CPU TIME: 2172.191104 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.888223 s ] [ CPU TIME: 2172.191339 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8760237693786621E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.3592256921 0.105 1.8322907005 0.0867426942 1.0525
218 -279.4501729916 0.297E-02 2.0855708073 0.1133982179 2.0896
313 -279.4520142607 0.00 2.0893857971 0.1138470619 2.6703
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.902187 GB ] [ VIRT MEM : 36.643894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.239166 s ] [ CPU TIME: 2399.081536 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.902187 GB ] [ VIRT MEM : 36.643894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.239462 s ] [ CPU TIME: 2399.081778 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3797279336791057
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.97790220
# PT2 -0.47411206 0.00000000
# rPT2 -0.42565275 0.00000000
#
# E+PT2 -279.45201426 0.00000000
# E+rPT2 -279.40355495 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.826643403831269E-002
E = -278.977902199827
Variance = 2.08938579705524
PT norm = 0.337412302519108
PT2 = -0.474112060918767
rPT2 = -0.425652746359768
E+PT2 = -279.452014260745 +/- 0.000000000000000E+000
E+rPT2 = -279.403554946187 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.25170980805
Vee = 306.362148164817
Vecp = 0.000000000000000E+000
T = 278.803932979101
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4662 -279.52891180
-0.5050 -279.51662528
-0.5356 -279.52447530
-0.5601 -279.52405505
-0.5788 -279.52020931
-0.6066 -279.51856116
-0.6334 -279.51444661
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.914177 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.361716 s ] [ CPU TIME: 2482.541747 s ] <<<<< ..
* Energy of state 1 -279.0448567576411
* S^2 of state 1 0.1735600537973479E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 231
* Number of unique alpha determinants 230
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.200278 s ] [ CPU TIME: 2513.395263 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.200666 s ] [ CPU TIME: 2513.423211 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.0448567576411
.. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.222811 s ] [ CPU TIME: 2556.630108 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.223123 s ] [ CPU TIME: 2556.630368 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1222597360610962E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.3542094244 0.104 1.5227026915 0.0697215609 1.6250
263 -279.4541754253 0.484E-02 1.8727620652 0.0951806967 2.6315
414 -279.4530918429 0.391E-02 1.8798692351 0.0945913543 3.6368
571 -279.4546840438 0.330E-02 1.8869138942 0.0949622181 4.6401
627 -279.4551304577 0.00 1.8876236951 0.0952171363 4.9825
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.915394 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.292750 s ] [ CPU TIME: 2949.737618 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.915394 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.293045 s ] [ CPU TIME: 2949.737861 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4664829125781957
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.04485676
# PT2 -0.41027370 0.00000000
# rPT2 -0.37460489 0.00000000
#
# E+PT2 -279.45513046 0.00000000
# E+rPT2 -279.41946165 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.735600537973479E-002
E = -279.044856757641
Variance = 1.88762369509686
PT norm = 0.308572740739911
PT2 = -0.410273700049567
rPT2 = -0.374604894719976
E+PT2 = -279.455130457691 +/- 0.000000000000000E+000
E+rPT2 = -279.419461652361 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.25296016851
Vee = 306.263814057919
Vecp = 0.000000000000000E+000
T = 278.836562888651
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4257 -279.53618997
-0.4662 -279.53336309
-0.5050 -279.52592909
-0.5356 -279.52807432
-0.5601 -279.52718732
-0.5788 -279.52438914
-0.6066 -279.52274879
=========== ===================
* Number of unique alpha determinants 368
* Number of unique beta determinants 368
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.286306 s ] [ CPU TIME: 3024.805748 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.287594 s ] [ CPU TIME: 3024.881276 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.288683 s ] [ CPU TIME: 3024.957819 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.289434 s ] [ CPU TIME: 3025.011260 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.289794 s ] [ CPU TIME: 3025.036643 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2909246832132339E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.0451152732 0.017527 0.159E-01
2 -279.1117037708 0.015961 0.277E-03
3 -279.1129698606 0.016071 0.240E-04
4 -279.1130892065 0.015865 0.234E-05
5 -279.1130997153 0.015841 0.153E-06
6 -279.1131004020 0.015842 0.746E-08
7 -279.1131004361 0.015841 0.357E-09
8 -279.1131004378 0.015842 0.209E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.916695 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.319344 s ] [ CPU TIME: 3027.126542 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.916695 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.319743 s ] [ CPU TIME: 3027.154940 s ] <<<<< ..
* Energy of state 1 -279.1131004378348
* S^2 of state 1 0.1584212643921410E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.444899 s ] [ CPU TIME: 3058.555827 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.445285 s ] [ CPU TIME: 3058.584151 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 52
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1131004378348
.. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.493221 s ] [ CPU TIME: 3101.852228 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.493512 s ] [ CPU TIME: 3101.852468 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 52
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1915896534919739E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.4609240527 0.254E-03 1.6745807931 0.0780329184 2.4317
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.914555 GB ] [ VIRT MEM : 36.807438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.769615 s ] [ CPU TIME: 3352.320864 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.914555 GB ] [ VIRT MEM : 36.807438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.769922 s ] [ CPU TIME: 3352.321118 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 52
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5509565491985748
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.11310044
# PT2 -0.34773864 0.00027986
# rPT2 -0.32257151 0.00025960
#
# E+PT2 -279.46083908 0.00027986
# E+rPT2 -279.43567195 0.00025960
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.584212643921410E-002
E = -279.113100437835
Variance = 1.67401751802959
PT norm = 0.279321155717854
PT2 = -0.347738641349843
rPT2 = -0.322571512576425
E+PT2 = -279.460839079185 +/- 2.798585446777500E-004
E+rPT2 = -279.435671950411 +/- 2.596041490060292E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.24274883325
Vee = 306.158183889732
Vecp = 0.000000000000000E+000
T = 278.863738041381
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3746 -279.53616475
-0.4257 -279.53617605
-0.4662 -279.53472490
-0.5050 -279.53018502
-0.5356 -279.53070385
-0.5601 -279.52977034
-0.5788 -279.52766138
=========== ===================
* Number of unique alpha determinants 606
* Number of unique beta determinants 606
.. >>>>> [ RES MEM : 12.914658 GB ] [ VIRT MEM : 36.807438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.969781 s ] [ CPU TIME: 3427.820929 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5309876054525375E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.1131312151 0.015847 0.169E-01
2 -279.1818586873 0.016573 0.356E-03
3 -279.1828775973 0.016811 0.616E-04
4 -279.1829475370 0.017041 0.475E-05
5 -279.1829575503 0.017076 0.164E-06
6 -279.1829583416 0.017095 0.123E-07
7 -279.1829584024 0.017100 0.112E-08
8 -279.1829584080 0.017100 0.108E-09
9 -279.1829584086 0.017100 0.806E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.916805 GB ] [ VIRT MEM : 36.965988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.021377 s ] [ CPU TIME: 3431.515002 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.916805 GB ] [ VIRT MEM : 36.965988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.021783 s ] [ CPU TIME: 3431.544511 s ] <<<<< ..
* Energy of state 1 -279.1829584085768
* S^2 of state 1 0.1710008289064165E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.914924 s ] [ CPU TIME: 3464.053728 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.915313 s ] [ CPU TIME: 3464.082294 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 70
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1829584085768
.. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.963174 s ] [ CPU TIME: 3507.364210 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.963471 s ] [ CPU TIME: 3507.364453 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 70
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3302244544029236E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.4723457215 0.357E-03 1.4878039197 0.0615929283 4.0130
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.923973 GB ] [ VIRT MEM : 36.966251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.042215 s ] [ CPU TIME: 3876.874449 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.923973 GB ] [ VIRT MEM : 36.966251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.042513 s ] [ CPU TIME: 3876.874695 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 70
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6308040472868195
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.18295841
# PT2 -0.28931420 0.00025690
# rPT2 -0.27252844 0.00024200
#
# E+PT2 -279.47227261 0.00025690
# E+rPT2 -279.45548685 0.00024200
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.710008289064165E-002
E = -279.182958408577
Variance = 1.48656058759573
PT norm = 0.248178802639157
PT2 = -0.289314204169386
rPT2 = -0.272528436981748
E+PT2 = -279.472272612746 +/- 2.569033217264540E-004
E+rPT2 = -279.455486845559 +/- 2.419980067226101E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.28061119759
Vee = 306.076618172039
Vecp = 0.000000000000000E+000
T = 278.913308152671
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3226 -279.56339633
-0.3746 -279.55086210
-0.4257 -279.54582669
-0.4662 -279.54266775
-0.5050 -279.53828514
-0.5356 -279.53741862
-0.5601 -279.53600487
=========== ===================
* Number of unique alpha determinants 1149
* Number of unique beta determinants 1149
.. >>>>> [ RES MEM : 12.924240 GB ] [ VIRT MEM : 36.966251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.054918 s ] [ CPU TIME: 3952.204748 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1030906289815903E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.1829781385 0.017085 0.156E-01
2 -279.2478536558 0.016585 0.280E-03
3 -279.2490802203 0.016967 0.243E-04
4 -279.2491442092 0.016894 0.587E-05
5 -279.2491516908 0.016914 0.225E-06
6 -279.2491524766 0.016896 0.125E-07
7 -279.2491525360 0.016889 0.101E-08
8 -279.2491525409 0.016888 0.762E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.931061 GB ] [ VIRT MEM : 36.970852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.135104 s ] [ CPU TIME: 3957.962570 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.929710 GB ] [ VIRT MEM : 36.968552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.135740 s ] [ CPU TIME: 3958.008810 s ] <<<<< ..
* Energy of state 1 -279.2491525409231
* S^2 of state 1 0.1688840476116099E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.929947 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.125691 s ] [ CPU TIME: 3993.182646 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.929947 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.126088 s ] [ CPU TIME: 3993.212049 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.2491525409231
.. >>>>> [ RES MEM : 12.930733 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.162275 s ] [ CPU TIME: 4036.587510 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.930733 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.162578 s ] [ CPU TIME: 4036.587761 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6074877977371216E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.4877385711 0.555E-03 1.3229000563 0.0475827042 7.7817
13 -279.4878398659 0.161E-03 1.3225794158 0.0476147074 9.1157
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.973629 GB ] [ VIRT MEM : 37.005733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.097482 s ] [ CPU TIME: 4781.205036 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.973629 GB ] [ VIRT MEM : 37.005733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.097788 s ] [ CPU TIME: 4781.205296 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7000290414246934
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.24915254
# PT2 -0.23874919 0.00014818
# rPT2 -0.22789697 0.00014144
#
# E+PT2 -279.48790173 0.00014818
# E+rPT2 -279.47704951 0.00014144
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.688840476116099E-002
E = -279.249152540923
Variance = 1.32330338689029
PT norm = 0.218217669460130
PT2 = -0.238749188603776
rPT2 = -0.227896973718904
E+PT2 = -279.487901729527 +/- 1.481755793409045E-004
E+rPT2 = -279.477049514642 +/- 1.414403387434311E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.30101609381
Vee = 305.998435528062
Vecp = 0.000000000000000E+000
T = 278.945701560526
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2725 -279.58715272
-0.3226 -279.57573971
-0.3746 -279.56416867
-0.4257 -279.55733858
-0.4662 -279.55298025
-0.5050 -279.54834124
-0.5356 -279.54647677
=========== ===================
* Number of unique alpha determinants 1969
* Number of unique beta determinants 1965
.. >>>>> [ RES MEM : 12.974297 GB ] [ VIRT MEM : 37.005733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.082856 s ] [ CPU TIME: 4857.351544 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1952163130044937E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.2491622510 0.016888 0.138E-01
2 -279.3075240514 0.014006 0.322E-03
3 -279.3089876488 0.015201 0.200E-04
4 -279.3090789500 0.015476 0.185E-05
5 -279.3090866413 0.015552 0.185E-06
6 -279.3090874076 0.015559 0.177E-07
7 -279.3090874942 0.015552 0.218E-08
8 -279.3090875051 0.015550 0.188E-09
9 -279.3090875060 0.015550 0.149E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.989544 GB ] [ VIRT MEM : 37.238220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.279098 s ] [ CPU TIME: 4871.429456 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.985092 GB ] [ VIRT MEM : 37.231331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.280174 s ] [ CPU TIME: 4871.507391 s ] <<<<< ..
* Energy of state 1 -279.3090875060257
* S^2 of state 1 0.1554956917144106E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.982960 GB ] [ VIRT MEM : 37.231129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.389532 s ] [ CPU TIME: 4913.320788 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.982960 GB ] [ VIRT MEM : 37.231129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.389955 s ] [ CPU TIME: 4913.351439 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -279.3090875060257
.. >>>>> [ RES MEM : 12.981583 GB ] [ VIRT MEM : 37.227219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294.421816 s ] [ CPU TIME: 4956.743357 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.981583 GB ] [ VIRT MEM : 37.227219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294.422133 s ] [ CPU TIME: 4956.743622 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10555
* Number of fragmented tasks 315
* Number of threads for PT2 72
* Memory (Gb) 0.1162377774715424
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5043221841 0.520E-03 1.1865807312 0.0357383305 8.1375
7 -279.5044093506 0.340E-03 1.1822706497 0.0358256709 9.4091
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.119324 GB ] [ VIRT MEM : 37.364330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 315.028366 s ] [ CPU TIME: 5785.378510 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.119324 GB ] [ VIRT MEM : 37.364330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 315.028692 s ] [ CPU TIME: 5785.378785 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7583898252443708
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.30908751
# PT2 -0.19527969 0.00024840
# rPT2 -0.18852732 0.00023982
#
# E+PT2 -279.50436720 0.00024840
# E+rPT2 -279.49761482 0.00023982
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.554956917144106E-002
E = -279.309087506026
Variance = 1.18216568508589
PT norm = 0.189252324727779
PT2 = -0.195279693306140
rPT2 = -0.188527315564591
E+PT2 = -279.504367199332 +/- 2.484048319299305E-004
E+rPT2 = -279.497614821590 +/- 2.398154940954670E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.34349524014
Vee = 305.950082752655
Vecp = 0.000000000000000E+000
T = 278.976598517155
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2279 -279.59609478
-0.2725 -279.59179727
-0.3226 -279.58345992
-0.3746 -279.57380932
-0.4257 -279.56694618
-0.4662 -279.56225222
-0.5050 -279.55763234
=========== ===================
* Number of unique alpha determinants 3940
* Number of unique beta determinants 3936
.. >>>>> [ RES MEM : 13.119518 GB ] [ VIRT MEM : 37.360424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 320.415619 s ] [ CPU TIME: 5852.692815 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3892459347844124E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.3090924466 0.015549 0.111E-01
2 -279.3584446412 0.009625 0.330E-03
3 -279.3598854404 0.010050 0.570E-04
4 -279.3600486688 0.010228 0.241E-04
5 -279.3600898654 0.010460 0.264E-05
6 -279.3600985999 0.010592 0.180E-06
7 -279.3600994285 0.010635 0.173E-07
8 -279.3600995105 0.010645 0.172E-08
9 -279.3600995187 0.010648 0.191E-09
10 -279.3600995196 0.010648 0.205E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.145447 GB ] [ VIRT MEM : 37.689899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.035713 s ] [ CPU TIME: 5897.180372 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.135376 GB ] [ VIRT MEM : 37.676029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.037509 s ] [ CPU TIME: 5897.310801 s ] <<<<< ..
* Energy of state 1 -279.3600995196213
* S^2 of state 1 0.1064830093270897E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.129143 GB ] [ VIRT MEM : 37.662842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.904176 s ] [ CPU TIME: 5936.517718 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.129143 GB ] [ VIRT MEM : 37.662842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.904620 s ] [ CPU TIME: 5936.549712 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -279.3600995196213
.. >>>>> [ RES MEM : 13.129364 GB ] [ VIRT MEM : 37.658936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.576537 s ] [ CPU TIME: 5973.811503 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.129364 GB ] [ VIRT MEM : 37.658936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.576887 s ] [ CPU TIME: 5973.811799 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21110
* Number of fragmented tasks 315
* Number of threads for PT2 72
* Memory (Gb) 0.2271781027317047
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5211013114 0.279E-02 1.0724840041 0.0266759973 10.4883
6 -279.5207103296 0.118E-02 1.0674314428 0.0266539080 11.8982
7 -279.5206470332 0.976E-03 1.0663524335 0.0266554008 13.4708
9 -279.5207792521 0.745E-03 1.0677258585 0.0266672693 15.6606
12 -279.5209898697 0.599E-03 1.0691355446 0.0266978508 17.5801
14 -279.5212192034 0.480E-03 1.0711316269 0.0267269990 18.6579
18 -279.5212488270 0.429E-03 1.0712547859 0.0267319054 20.5573
20 -279.5212044859 0.383E-03 1.0713088071 0.0267205824 22.8233
24 -279.5208435705 0.357E-03 1.0680782177 0.0266792272 25.2915
27 -279.5207089423 0.383E-03 1.0671685859 0.0266600452 27.1094
30 -279.5208795092 0.309E-03 1.0683808573 0.0266834134 29.0023
32 -279.5208563769 0.294E-03 1.0682846829 0.0266793594 30.5036
34 -279.5208621973 0.253E-03 1.0682723172 0.0266809084 32.0423
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.357227 GB ] [ VIRT MEM : 37.857410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.926710 s ] [ CPU TIME: 8330.775945 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.357227 GB ] [ VIRT MEM : 37.857410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.927049 s ] [ CPU TIME: 8330.776231 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8040598853706119
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.36009952
# PT2 -0.16081868 0.00025206
# rPT2 -0.15663810 0.00024550
#
# E+PT2 -279.52091820 0.00025206
# E+rPT2 -279.51673762 0.00024550
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.064830093270897E-002
E = -279.360099519621
Variance = 1.06863484883597
PT norm = 0.163368961711809
PT2 = -0.160818679071048
rPT2 = -0.156638099415716
E+PT2 = -279.520918198692 +/- 2.520551849425631E-004
E+rPT2 = -279.516737619037 +/- 2.455028566665270E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.41093651580
Vee = 305.924957410577
Vecp = 0.000000000000000E+000
T = 279.018153121302
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1885 -279.61066776
-0.2279 -279.60326973
-0.2725 -279.59793284
-0.3226 -279.59055014
-0.3746 -279.58205640
-0.4257 -279.57543629
-0.4662 -279.57068653
=========== ===================
* Number of unique alpha determinants 7678
* Number of unique beta determinants 7678
.. >>>>> [ RES MEM : 13.359364 GB ] [ VIRT MEM : 37.857410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.339060 s ] [ CPU TIME: 8405.671037 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7712787017226219E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.3601018201 0.010649 0.777E-02
2 -279.3963579738 0.006868 0.272E-03
3 -279.3973419021 0.006737 0.580E-04
4 -279.3974411612 0.006584 0.105E-04
5 -279.3974641620 0.006516 0.100E-05
6 -279.3974688880 0.006478 0.124E-06
7 -279.3974695384 0.006467 0.153E-07
8 -279.3974696178 0.006465 0.175E-08
9 -279.3974696268 0.006465 0.212E-09
10 -279.3974696279 0.006466 0.254E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.401344 GB ] [ VIRT MEM : 37.902279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 374.015232 s ] [ CPU TIME: 8526.041256 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.381283 GB ] [ VIRT MEM : 37.874439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 374.018521 s ] [ CPU TIME: 8526.277772 s ] <<<<< ..
* Energy of state 1 -279.3974696279297
* S^2 of state 1 0.6465655408281719E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.371059 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.139174 s ] [ CPU TIME: 8575.543096 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.371059 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.139670 s ] [ CPU TIME: 8575.578449 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -279.3974696279297
.. >>>>> [ RES MEM : 13.371292 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.815422 s ] [ CPU TIME: 8613.067835 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.371292 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.815795 s ] [ CPU TIME: 8613.068173 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 47544
* Number of fragmented tasks 5510
* Number of threads for PT2 72
* Memory (Gb) 0.4490587532520294
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5335404177 0.114E-02 0.9805291575 0.0204908776 12.9803
5 -279.5335712513 0.994E-03 0.9767017222 0.0205535189 15.2396
6 -279.5338878437 0.866E-03 0.9805131157 0.0205783185 16.7546
7 -279.5340833587 0.886E-03 0.9821441519 0.0206028596 18.0678
8 -279.5336829753 0.825E-03 0.9780974056 0.0205646348 20.6506
9 -279.5340138173 0.839E-03 0.9797699300 0.0206212825 22.5946
12 -279.5344709230 0.680E-03 0.9832653486 0.0206815990 24.1227
14 -279.5340737685 0.582E-03 0.9798930308 0.0206334097 26.5118
17 -279.5341762085 0.502E-03 0.9806873228 0.0206492364 28.1616
18 -279.5340935569 0.485E-03 0.9800996080 0.0206371945 29.2245
19 -279.5339439515 0.483E-03 0.9791717532 0.0206133558 31.4193
20 -279.5337652654 0.492E-03 0.9777163623 0.0205896130 32.7606
23 -279.5336528656 0.422E-03 0.9772967460 0.0205681589 34.4430
24 -279.5337234789 0.410E-03 0.9777616482 0.0205785743 35.6946
26 -279.5337095609 0.373E-03 0.9777665072 0.0205747830 36.7952
27 -279.5336967782 0.359E-03 0.9778433345 0.0205702540 37.8446
28 -279.5336895396 0.347E-03 0.9779149882 0.0205672542 39.2096
29 -279.5337245796 0.337E-03 0.9784513477 0.0205685809 40.8846
30 -279.5337510652 0.333E-03 0.9787819836 0.0205699412 42.1296
32 -279.5337818780 0.273E-03 0.9791496619 0.0205720317 44.0016
34 -279.5337751084 0.257E-03 0.9791942914 0.0205695004 46.1476
37 -279.5337673610 0.211E-03 0.9789415141 0.0205710566 47.7656
39 -279.5336756055 0.209E-03 0.9781650265 0.0205599612 49.3851
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.680065 GB ] [ VIRT MEM : 38.117043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.040861 s ] [ CPU TIME: 12281.103404 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.680065 GB ] [ VIRT MEM : 38.117043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.041247 s ] [ CPU TIME: 12281.103737 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8359607044544903
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.39746963
# PT2 -0.13620876 0.00020354
# rPT2 -0.13346485 0.00019944
#
# E+PT2 -279.53367838 0.00020354
# E+rPT2 -279.53093447 0.00019944
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.465655408281719E-003
E = -279.397469627930
Variance = 0.978286327615108
PT norm = 0.143384277608417
PT2 = -0.136208755604560
rPT2 = -0.133464845039963
E+PT2 = -279.533678383534 +/- 2.035358010144308E-004
E+rPT2 = -279.530934472970 +/- 1.994355944440202E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.42706442505
Vee = 305.880666313555
Vecp = 0.000000000000000E+000
T = 279.041202019267
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1566 -279.61270033
-0.1885 -279.61158647
-0.2279 -279.60648384
-0.2725 -279.60174241
-0.3226 -279.59535593
-0.3746 -279.58791893
-0.4257 -279.58178605
=========== ===================
* Number of unique alpha determinants 14982
* Number of unique beta determinants 14970
.. >>>>> [ RES MEM : 13.685684 GB ] [ VIRT MEM : 38.117043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.795094 s ] [ CPU TIME: 12379.396400 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1530263088643551
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.3974707511 0.006465 0.503E-02
2 -279.4229852580 0.004045 0.242E-03
3 -279.4237189363 0.004034 0.606E-04
4 -279.4238096170 0.003969 0.612E-05
5 -279.4238276889 0.003905 0.564E-06
6 -279.4238307009 0.003870 0.107E-06
7 -279.4238312757 0.003856 0.195E-07
8 -279.4238313765 0.003851 0.294E-08
9 -279.4238313910 0.003850 0.441E-09
10 -279.4238313933 0.003850 0.701E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.767368 GB ] [ VIRT MEM : 38.215771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.686852 s ] [ CPU TIME: 12730.729690 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.727295 GB ] [ VIRT MEM : 38.160099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.692406 s ] [ CPU TIME: 12731.129118 s ] <<<<< ..
* Energy of state 1 -279.4238313932509
* S^2 of state 1 0.3849560647664476E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.697163 GB ] [ VIRT MEM : 38.124901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.336377 s ] [ CPU TIME: 12798.100437 s ] <<<<< ..
* Number of generators 81919
.. >>>>> [ RES MEM : 13.697163 GB ] [ VIRT MEM : 38.124901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.336979 s ] [ CPU TIME: 12798.143830 s ] <<<<< ..
* Number of selectors 81919
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -279.4238313932509
.. >>>>> [ RES MEM : 13.706696 GB ] [ VIRT MEM : 38.134689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.028245 s ] [ CPU TIME: 12836.682201 s ] <<<<< ..
* Number of generators 81919
.. >>>>> [ RES MEM : 13.706696 GB ] [ VIRT MEM : 38.134689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.028731 s ] [ CPU TIME: 12836.682630 s ] <<<<< ..
* Number of selectors 81919
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 97917
* Number of fragmented tasks 6835
* Number of threads for PT2 72
* Memory (Gb) 0.8928200272098183
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5430271158 0.123E-02 0.9059543813 0.0166899362 19.4914
4 -279.5431011995 0.505E-03 0.9073992359 0.0166837872 21.1325
5 -279.5433574971 0.470E-03 0.9103852551 0.0167048304 24.8534
6 -279.5435677644 0.440E-03 0.9105954431 0.0167526376 26.7781
7 -279.5434277681 0.475E-03 0.9094218542 0.0167347292 29.4044
8 -279.5434196447 0.397E-03 0.9098506477 0.0167273826 31.9720
9 -279.5432995058 0.377E-03 0.9071434828 0.0167374638 35.0742
12 -279.5432981419 0.338E-03 0.9052703399 0.0167649696 38.9624
13 -279.5434339883 0.257E-03 0.9073545233 0.0167685465 40.5709
14 -279.5433878990 0.321E-03 0.9069851326 0.0167619574 41.9943
15 -279.5435923862 0.355E-03 0.9078722242 0.0167992247 43.6634
18 -279.5435568717 0.294E-03 0.9078409027 0.0167918205 47.8359
20 -279.5435268370 0.280E-03 0.9082708851 0.0167782011 51.0674
22 -279.5435281102 0.255E-03 0.9079996327 0.0167825424 53.0024
24 -279.5437111032 0.264E-03 0.9103635105 0.0167938029 55.7096
25 -279.5437098050 0.254E-03 0.9103658039 0.0167927345 56.9104
27 -279.5436623908 0.265E-03 0.9100589420 0.0167857170 59.7094
28 -279.5436852660 0.256E-03 0.9106908905 0.0167822622 61.2898
29 -279.5438192722 0.282E-03 0.9114298829 0.0168050307 63.3167
30 -279.5438159351 0.272E-03 0.9117375691 0.0167998893 65.9627
32 -279.5439071621 0.282E-03 0.9126721551 0.0168087988 68.3827
33 -279.5438672685 0.276E-03 0.9125323658 0.0168005877 69.6914
34 -279.5438186164 0.250E-03 0.9121258613 0.0167943573 71.2309
35 -279.5437824213 0.246E-03 0.9118186705 0.0167900711 72.9046
37 -279.5438861800 0.219E-03 0.9125942372 0.0168041048 74.2415
38 -279.5439295507 0.255E-03 0.9129976564 0.0168094088 76.1244
39 -279.5439892607 0.255E-03 0.9132971034 0.0168200271 77.7060
42 -279.5438850451 0.249E-03 0.9123618475 0.0168079979 80.3682
43 -279.5438725379 0.255E-03 0.9122862517 0.0168059706 82.3877
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.478836 GB ] [ VIRT MEM : 38.806778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 545.658309 s ] [ CPU TIME: 18787.043071 s ] <<<<< ..
* Number of generators 81919
.. >>>>> [ RES MEM : 14.478836 GB ] [ VIRT MEM : 38.806778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 545.658806 s ] [ CPU TIME: 18787.043518 s ] <<<<< ..
* Number of selectors 81919
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8567437968743220
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.42383139
# PT2 -0.12012250 0.00026186
# rPT2 -0.11813593 0.00025753
#
# E+PT2 -279.54395389 0.00026186
# E+rPT2 -279.54196733 0.00025753
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.849560647664476E-003
E = -279.423831393251
Variance = 0.913000093562594
PT norm = 0.129676307204986
PT2 = -0.120122499419374
rPT2 = -0.118135932123570
E+PT2 = -279.543953892670 +/- 2.618619955666047E-004
E+rPT2 = -279.541967325374 +/- 2.575313624302555E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.41404118715
Vee = 305.821757727798
Vecp = 0.000000000000000E+000
T = 279.060725601802
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1335 -279.62699464
-0.1566 -279.61858221
-0.1885 -279.61505403
-0.2279 -279.61002544
-0.2725 -279.60536744
-0.3226 -279.59948288
-0.3746 -279.59271936
=========== ===================
* Number of unique beta determinants 28633
* Number of unique alpha determinants 28613
.. >>>>> [ RES MEM : 14.495499 GB ] [ VIRT MEM : 38.809746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 559.126910 s ] [ CPU TIME: 18989.123518 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.3019960597157478
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4238316815 0.003849 0.326E-02
2 -279.4416662595 0.002619 0.190E-03
3 -279.4422282305 0.002668 0.505E-04
4 -279.4423070077 0.002663 0.532E-05
5 -279.4423233089 0.002645 0.456E-06
6 -279.4423255680 0.002641 0.690E-07
7 -279.4423259117 0.002639 0.130E-07
8 -279.4423259804 0.002637 0.253E-08
9 -279.4423259941 0.002637 0.503E-09
10 -279.4423259968 0.002636 0.838E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.686577 GB ] [ VIRT MEM : 39.033413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 641.215975 s ] [ CPU TIME: 20288.747045 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.606129 GB ] [ VIRT MEM : 38.922565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 641.226868 s ] [ CPU TIME: 20289.529922 s ] <<<<< ..
* Energy of state 1 -279.4423259967655
* S^2 of state 1 0.2636202033271553E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.537060 GB ] [ VIRT MEM : 38.848831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.258896 s ] [ CPU TIME: 20377.283223 s ] <<<<< ..
* Number of generators 163834
.. >>>>> [ RES MEM : 14.537060 GB ] [ VIRT MEM : 38.848831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.259693 s ] [ CPU TIME: 20377.339945 s ] <<<<< ..
* Number of selectors 163834
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -279.4423259967655
.. >>>>> [ RES MEM : 14.558384 GB ] [ VIRT MEM : 38.868858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 648.347573 s ] [ CPU TIME: 20423.010669 s ] <<<<< ..
* Number of generators 163834
.. >>>>> [ RES MEM : 14.558384 GB ] [ VIRT MEM : 38.868858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 648.348270 s ] [ CPU TIME: 20423.011305 s ] <<<<< ..
* Number of selectors 163834
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 193101
* Number of fragmented tasks 7966
* Number of threads for PT2 72
* Memory (Gb) 1.780342493876815
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5503503132 0.108E-02 0.8465295552 0.0143942747 39.6014
4 -279.5497722594 0.135E-02 0.8436440272 0.0143040705 43.6284
6 -279.5509539490 0.114E-02 0.8570311981 0.0144029820 45.2377
7 -279.5511495437 0.947E-03 0.8582257377 0.0144338741 50.3143
8 -279.5512105974 0.859E-03 0.8603381433 0.0144189866 54.9673
9 -279.5511118949 0.738E-03 0.8589858921 0.0144136938 60.7023
12 -279.5511455308 0.547E-03 0.8597464263 0.0144125306 64.7771
13 -279.5513329628 0.524E-03 0.8613254424 0.0144345797 68.8083
14 -279.5514436683 0.461E-03 0.8619651850 0.0144530815 73.5347
18 -279.5513861149 0.345E-03 0.8599494479 0.0144652027 76.8316
19 -279.5514022904 0.326E-03 0.8610451465 0.0144545738 80.8223
20 -279.5513430178 0.315E-03 0.8603115158 0.0144503733 82.8483
22 -279.5511057520 0.353E-03 0.8576379918 0.0144301690 88.9866
24 -279.5510120536 0.343E-03 0.8570889306 0.0144139095 92.8373
25 -279.5511019225 0.331E-03 0.8576330805 0.0144277577 94.0513
27 -279.5511307533 0.314E-03 0.8575057650 0.0144355851 99.6184
28 -279.5511951388 0.309E-03 0.8582084144 0.0144421370 102.8223
29 -279.5511442186 0.306E-03 0.8577495877 0.0144359348 107.2973
30 -279.5511607668 0.296E-03 0.8579012742 0.0144388891 110.9913
32 -279.5511165832 0.283E-03 0.8572782019 0.0144366460 112.7883
33 -279.5512237987 0.291E-03 0.8582734686 0.0144491667 115.7865
34 -279.5512395142 0.283E-03 0.8583521767 0.0144512345 120.7733
38 -279.5511101174 0.259E-03 0.8570079332 0.0144389453 122.1923
39 -279.5510900738 0.253E-03 0.8569790203 0.0144343128 123.4568
40 -279.5510556055 0.249E-03 0.8569263409 0.0144265640 126.7393
41 -279.5511164662 0.249E-03 0.8576179194 0.0144317348 129.1243
42 -279.5511910131 0.254E-03 0.8582779868 0.0144407321 133.7702
43 -279.5512049519 0.248E-03 0.8585112421 0.0144409010 135.3003
46 -279.5512225100 0.227E-03 0.8588647771 0.0144394096 138.9287
47 -279.5511291416 0.241E-03 0.8581002809 0.0144269829 144.1483
50 -279.5510748738 0.229E-03 0.8572457163 0.0144260164 145.4363
51 -279.5510270400 0.229E-03 0.8569210596 0.0144189418 148.1983
53 -279.5510264421 0.232E-03 0.8570187469 0.0144181324 152.6903
55 -279.5509897987 0.220E-03 0.8566624709 0.0144143047 153.8393
60 -279.5509854878 0.196E-03 0.8564456324 0.0144160024 154.8530
61 -279.5510035960 0.194E-03 0.8567434070 0.0144167225 160.3485
63 -279.5510852524 0.196E-03 0.8576111671 0.0144242980 164.0225
68 -279.5510289932 0.184E-03 0.8570368039 0.0144186713 167.0470
69 -279.5509996552 0.184E-03 0.8567790873 0.0144150640 170.4496
74 -279.5510310905 0.181E-03 0.8570919952 0.0144179362 174.8403
76 -279.5509897785 0.189E-03 0.8568934432 0.0144112429 176.9473
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.109737 GB ] [ VIRT MEM : 39.198940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 834.611212 s ] [ CPU TIME: 33153.761629 s ] <<<<< ..
* Number of generators 163834
.. >>>>> [ RES MEM : 15.109737 GB ] [ VIRT MEM : 39.198940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 834.611917 s ] [ CPU TIME: 33153.762276 s ] <<<<< ..
* Number of selectors 163834
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8712695381359289
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44232600
# PT2 -0.10866378 0.00018898
# rPT2 -0.10712005 0.00018630
#
# E+PT2 -279.55098978 0.00018898
# E+rPT2 -279.54944605 0.00018630
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.636202033271553E-003
E = -279.442325996765
Variance = 0.856893443161600
PT norm = 0.120046836121306
PT2 = -0.108663781708465
rPT2 = -0.107120048671591
E+PT2 = -279.550989778474 +/- 1.889846567284654E-004
E+rPT2 = -279.549446045437 +/- 1.862998444251645E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.39123907011
Vee = 305.777572126212
Vecp = 0.000000000000000E+000
T = 279.063614482829
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1181 -279.62217020
-0.1335 -279.62493135
-0.1566 -279.62015154
-0.1885 -279.61682149
-0.2279 -279.61223767
-0.2725 -279.60785523
-0.3226 -279.60243926
=========== ===================
* Number of unique beta determinants 55298
* Number of unique alpha determinants 55238
.. >>>>> [ RES MEM : 15.165379 GB ] [ VIRT MEM : 39.229713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 851.514371 s ] [ CPU TIME: 33598.751629 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5980537645518780
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4423260057 0.002636 0.194E-02
2 -279.4537994509 0.002101 0.127E-03
3 -279.4542006226 0.002144 0.361E-04
4 -279.4542624469 0.002141 0.467E-05
5 -279.4542770129 0.002120 0.399E-06
6 -279.4542790294 0.002118 0.506E-07
7 -279.4542792806 0.002119 0.769E-08
8 -279.4542793194 0.002119 0.125E-08
9 -279.4542793258 0.002119 0.217E-09
10 -279.4542793270 0.002119 0.459E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.257427 GB ] [ VIRT MEM : 39.381104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 965.222583 s ] [ CPU TIME: 37134.581966 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.949848 GB ] [ VIRT MEM : 39.013416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 965.260484 s ] [ CPU TIME: 37137.279828 s ] <<<<< ..
* Energy of state 1 -279.4542793270455
* S^2 of state 1 0.2119018069845129E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.949123 GB ] [ VIRT MEM : 39.009506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 970.948390 s ] [ CPU TIME: 37246.629513 s ] <<<<< ..
* Number of generators 327674
.. >>>>> [ RES MEM : 14.949123 GB ] [ VIRT MEM : 39.009506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 970.949542 s ] [ CPU TIME: 37246.712535 s ] <<<<< ..
* Number of selectors 327674
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -279.4542793270455
.. >>>>> [ RES MEM : 14.936005 GB ] [ VIRT MEM : 38.987518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 973.734653 s ] [ CPU TIME: 37291.132923 s ] <<<<< ..
* Number of generators 327674
.. >>>>> [ RES MEM : 14.936005 GB ] [ VIRT MEM : 38.987518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 973.735655 s ] [ CPU TIME: 37291.133875 s ] <<<<< ..
* Number of selectors 327674
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 375114
* Number of fragmented tasks 8864
* Number of threads for PT2 72
* Memory (Gb) 3.555387698039413
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5565281210 0.100E-02 0.8273368219 0.0130638455 76.8677
4 -279.5561637720 0.701E-03 0.8261445214 0.0129946810 77.9031
5 -279.5561812072 0.530E-03 0.8261968335 0.0130021612 85.2227
6 -279.5566938450 0.679E-03 0.8303152881 0.0130644755 90.0997
7 -279.5570219815 0.630E-03 0.8336059435 0.0131033986 93.4528
8 -279.5570678894 0.547E-03 0.8333803514 0.0131148175 104.0465
11 -279.5566922010 0.553E-03 0.8298721235 0.0130744000 110.2107
12 -279.5565796751 0.517E-03 0.8287045403 0.0130627936 118.9937
14 -279.5566621813 0.537E-03 0.8294353984 0.0130696357 122.9697
15 -279.5566536142 0.526E-03 0.8289007924 0.0130736521 127.9827
17 -279.5563472255 0.513E-03 0.8263487993 0.0130355372 131.1547
18 -279.5561363353 0.534E-03 0.8237092014 0.0130218307 146.1107
21 -279.5563167539 0.506E-03 0.8253221311 0.0130461488 153.3888
23 -279.5562584116 0.476E-03 0.8246072058 0.0130420175 156.4811
25 -279.5562605538 0.442E-03 0.8249591870 0.0130375461 162.0867
27 -279.5562801241 0.409E-03 0.8251810251 0.0130395320 168.3967
28 -279.5561949841 0.403E-03 0.8242594434 0.0130308769 179.1177
30 -279.5561127129 0.378E-03 0.8233234428 0.0130229610 190.7937
33 -279.5561377365 0.348E-03 0.8231385513 0.0130310702 202.4490
35 -279.5559625753 0.331E-03 0.8215650710 0.0130094696 208.6727
36 -279.5559748938 0.322E-03 0.8217428075 0.0130095316 210.5037
39 -279.5559983355 0.317E-03 0.8223868415 0.0130052241 216.7085
41 -279.5559375340 0.309E-03 0.8217901670 0.0129984882 219.8395
42 -279.5559049869 0.304E-03 0.8213337848 0.0129973403 221.9349
43 -279.5559212794 0.296E-03 0.8216583584 0.0129968291 223.5617
45 -279.5559619184 0.289E-03 0.8218521309 0.0130033016 238.2714
47 -279.5560511653 0.292E-03 0.8225051639 0.0130157908 241.1377
48 -279.5560692774 0.286E-03 0.8226422258 0.0130181947 248.5406
53 -279.5558738481 0.277E-03 0.8206057012 0.0129994821 257.9947
54 -279.5559208530 0.275E-03 0.8211660260 0.0130032163 260.7833
60 -279.5559762656 0.253E-03 0.8216081563 0.0130111152 263.9809
61 -279.5560099040 0.251E-03 0.8218761130 0.0130155620 269.5147
63 -279.5560396683 0.256E-03 0.8223104417 0.0130166609 280.0561
69 -279.5560419537 0.233E-03 0.8224454450 0.0130159022 287.9587
73 -279.5561111366 0.215E-03 0.8231427411 0.0130223661 290.2381
76 -279.5561160428 0.207E-03 0.8231215243 0.0130238674 299.2368
77 -279.5561165075 0.204E-03 0.8230789269 0.0130243394 300.7818
78 -279.5562067978 0.190E-03 0.8239024339 0.0130343232 305.9267
79 -279.5561761961 0.191E-03 0.8236179131 0.0130308775 307.0347
83 -279.5562748641 0.194E-03 0.8246557455 0.0130401069 309.1756
84 -279.5562428673 0.194E-03 0.8243248158 0.0130369986 311.4579
85 -279.5562038030 0.200E-03 0.8240863721 0.0130313273 317.8584
87 -279.5562151836 0.201E-03 0.8242606223 0.0130315597 319.7486
89 -279.5562516128 0.200E-03 0.8246687314 0.0130350648 322.4707
92 -279.5562733794 0.191E-03 0.8246382787 0.0130415573 329.2162
94 -279.5562892946 0.187E-03 0.8246488432 0.0130451353 340.1752
96 -279.5562688908 0.192E-03 0.8244575405 0.0130429356 345.6582
100 -279.5562553184 0.186E-03 0.8241877148 0.0130431015 350.0928
104 -279.5562045640 0.182E-03 0.8237146700 0.0130374695 351.6372
105 -279.5562082298 0.176E-03 0.8239707957 0.0130342610 354.7230
107 -279.5562143414 0.174E-03 0.8240243030 0.0130349110 361.7870
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.450127 GB ] [ VIRT MEM : 39.093060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1345.702146 s ] [ CPU TIME: 63293.882081 s ] <<<<< ..
* Number of generators 327674
.. >>>>> [ RES MEM : 15.450127 GB ] [ VIRT MEM : 39.093060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1345.703197 s ] [ CPU TIME: 63293.883070 s ] <<<<< ..
* Number of selectors 327674
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8798500811463492
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.45427933
# PT2 -0.10194919 0.00017247
# rPT2 -0.10063723 0.00017025
#
# E+PT2 -279.55622852 0.00017247
# E+rPT2 -279.55491656 0.00017025
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.119018069845129E-003
E = -279.454279327045
Variance = 0.824145996478163
PT norm = 0.114177442553241
PT2 = -0.101949187969871
rPT2 = -0.100637231865259
E+PT2 = -279.556228515015 +/- 1.724714315087829E-004
E+rPT2 = -279.554916558911 +/- 1.702519440175637E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.37350287453
Vee = 305.744127178992
Vecp = 0.000000000000000E+000
T = 279.067369904193
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1071 -279.63983911
-0.1181 -279.62845893
-0.1335 -279.62726112
-0.1566 -279.62244920
-0.1885 -279.61882513
-0.2279 -279.61433159
-0.2725 -279.61006124
=========== ===================
* Number of unique beta determinants 106299
* Number of unique alpha determinants 106643
.. >>>>> [ RES MEM : 15.516392 GB ] [ VIRT MEM : 39.104645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1373.764896 s ] [ CPU TIME: 64516.320925 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.184305176138878
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4542793353 0.002119 0.101E-02
2 -279.4608692748 0.002101 0.691E-04
3 -279.4610927961 0.002157 0.187E-04
4 -279.4611254539 0.002159 0.240E-05
5 -279.4611329702 0.002141 0.198E-06
6 -279.4611340103 0.002139 0.266E-07
7 -279.4611341490 0.002139 0.427E-08
8 -279.4611341709 0.002139 0.767E-09
9 -279.4611341747 0.002139 0.151E-09
10 -279.4611341755 0.002139 0.317E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.086708 GB ] [ VIRT MEM : 39.794346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1596.086354 s ] [ CPU TIME: 75424.602001 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.471470 GB ] [ VIRT MEM : 39.060448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1596.161463 s ] [ CPU TIME: 75429.996318 s ] <<<<< ..
* Energy of state 1 -279.4611341755290
* S^2 of state 1 0.2139027527949698E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.343220 GB ] [ VIRT MEM : 38.927753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1606.472775 s ] [ CPU TIME: 75596.908744 s ] <<<<< ..
* Number of generators 655346
.. >>>>> [ RES MEM : 15.343220 GB ] [ VIRT MEM : 38.927753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1606.474698 s ] [ CPU TIME: 75597.046814 s ] <<<<< ..
* Number of selectors 655346
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -279.4611341755290
.. >>>>> [ RES MEM : 15.451656 GB ] [ VIRT MEM : 39.022491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1609.794873 s ] [ CPU TIME: 75651.226968 s ] <<<<< ..
* Number of generators 655346
.. >>>>> [ RES MEM : 15.451656 GB ] [ VIRT MEM : 39.022491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1609.796638 s ] [ CPU TIME: 75651.228664 s ] <<<<< ..
* Number of selectors 655346
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 747105
* Number of fragmented tasks 9471
* Number of threads for PT2 72
* Memory (Gb) 7.105514665767551
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5592249991 0.106E-02 0.8002728682 0.0123627171 133.6688
4 -279.5591304060 0.736E-03 0.8014750588 0.0123183987 162.1448
5 -279.5582888397 0.106E-02 0.7918371509 0.0122482286 168.3586
6 -279.5590741585 0.119E-02 0.7998522649 0.0123368812 182.5680
8 -279.5587459292 0.871E-03 0.7978059095 0.0122813920 190.7728
9 -279.5590033458 0.786E-03 0.8007068400 0.0123037477 217.8508
13 -279.5589799581 0.516E-03 0.8011995780 0.0122885399 240.7748
15 -279.5589379477 0.498E-03 0.8001405371 0.0122915343 249.4848
18 -279.5589899462 0.441E-03 0.8002387889 0.0123037046 252.5012
19 -279.5588964427 0.438E-03 0.7996418004 0.0122888991 287.2708
21 -279.5588698127 0.395E-03 0.7988186557 0.0122922225 298.7638
22 -279.5590249168 0.403E-03 0.8003404930 0.0123088660 303.4368
26 -279.5586805902 0.376E-03 0.7971649508 0.0122698052 305.6788
27 -279.5587106308 0.363E-03 0.7974239190 0.0122729796 322.8237
28 -279.5588244273 0.368E-03 0.7985964216 0.0122851658 341.5459
29 -279.5587172420 0.371E-03 0.7974941611 0.0122739764 354.4248
31 -279.5587626532 0.324E-03 0.7977159481 0.0122819534 369.4488
33 -279.5588698392 0.319E-03 0.7987433957 0.0122926593 374.6148
34 -279.5589518717 0.320E-03 0.7997588946 0.0122986787 388.5348
36 -279.5589369017 0.301E-03 0.7996293366 0.0122964221 398.9349
38 -279.5589308028 0.289E-03 0.7996036183 0.0122945299 405.6528
41 -279.5589753624 0.282E-03 0.7999402942 0.0123004559 425.9788
45 -279.5588751313 0.262E-03 0.7991785295 0.0122861390 435.7556
47 -279.5588705933 0.250E-03 0.7991214721 0.0122851891 465.6948
50 -279.5589571787 0.252E-03 0.8001499603 0.0122922264 471.4840
53 -279.5589333829 0.237E-03 0.8001498228 0.0122868509 491.9690
58 -279.5588636404 0.223E-03 0.7992548803 0.0122827184 495.0108
60 -279.5589491250 0.218E-03 0.8000778900 0.0122915428 496.9028
62 -279.5589944810 0.214E-03 0.8005257408 0.0122957163 507.8138
63 -279.5590509030 0.227E-03 0.8008500408 0.0123048871 509.6372
65 -279.5590172751 0.221E-03 0.8005780150 0.0123009237 513.2798
68 -279.5590021039 0.212E-03 0.8004335157 0.0122986762 551.1769
76 -279.5590397813 0.204E-03 0.8008574363 0.0123023788 553.4668
78 -279.5590721013 0.205E-03 0.8009963681 0.0123081434 560.7114
80 -279.5591040101 0.202E-03 0.8013483791 0.0123108142 575.3818
83 -279.5591172683 0.199E-03 0.8016446936 0.0123092566 596.1508
92 -279.5591421607 0.191E-03 0.8017358273 0.0123139438 610.9048
93 -279.5591203546 0.181E-03 0.8015972797 0.0123099641 613.5778
95 -279.5591508199 0.178E-03 0.8019072595 0.0123130814 616.7349
98 -279.5591306816 0.175E-03 0.8017835771 0.0123099324 621.5690
100 -279.5591563406 0.176E-03 0.8020372099 0.0123125796 625.1909
104 -279.5591465577 0.173E-03 0.8019572100 0.0123110627 635.7275
105 -279.5592056447 0.182E-03 0.8025305118 0.0123176320 651.3954
107 -279.5592191416 0.179E-03 0.8027154555 0.0123184851 653.4060
110 -279.5592316628 0.168E-03 0.8027871563 0.0123204424 658.4261
114 -279.5591985784 0.164E-03 0.8025302149 0.0123158088 682.5155
115 -279.5591943149 0.163E-03 0.8023897450 0.0123169782 684.0150
117 -279.5591692534 0.161E-03 0.8020868772 0.0123148505 690.2865
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.140251 GB ] [ VIRT MEM : 39.126297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2311.823395 s ] [ CPU TIME: 125241.040156 s ] <<<<< ..
* Number of generators 655346
.. >>>>> [ RES MEM : 16.140251 GB ] [ VIRT MEM : 39.126297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2311.825090 s ] [ CPU TIME: 125241.041791 s ] <<<<< ..
* Number of selectors 655346
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8847974721565384
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46113418
# PT2 -0.09803851 0.00016130
# rPT2 -0.09684628 0.00015934
#
# E+PT2 -279.55917269 0.00016130
# E+rPT2 -279.55798046 0.00015934
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.139027527949698E-003
E = -279.461134175529
Variance = 0.802453248962002
PT norm = 0.110952893386901
PT2 = -9.803851021293096E-002
rPT2 = -9.684627977121606E-002
E+PT2 = -279.559172685742 +/- 1.612998548201883E-004
E+rPT2 = -279.557980455300 +/- 1.593383134142331E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.36540338831
Vee = 305.724355728080
Vecp = 0.000000000000000E+000
T = 279.072187020400
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1006 -279.63625287
-0.1071 -279.63860284
-0.1181 -279.63060369
-0.1335 -279.62861371
-0.1566 -279.62395761
-0.1885 -279.62026054
-0.2279 -279.61587571
=========== ===================
* Number of unique beta determinants 202349
* Number of unique alpha determinants 203864
.. >>>>> [ RES MEM : 16.429203 GB ] [ VIRT MEM : 39.395649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2369.852979 s ] [ CPU TIME: 128630.471234 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.340651724487543
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4611341776 0.002139 0.489E-03
2 -279.4647694666 0.002354 0.324E-04
3 -279.4648803658 0.002408 0.814E-05
4 -279.4648942836 0.002413 0.959E-06
5 -279.4648973892 0.002403 0.847E-07
6 -279.4648978713 0.002402 0.131E-07
7 -279.4648979440 0.002402 0.237E-08
8 -279.4648979576 0.002402 0.530E-09
9 -279.4648979606 0.002402 0.122E-09
10 -279.4648979613 0.002402 0.262E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.141304 GB ] [ VIRT MEM : 40.331757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2894.078545 s ] [ CPU TIME: 160761.552697 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.911018 GB ] [ VIRT MEM : 38.865437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2894.220888 s ] [ CPU TIME: 160766.980720 s ] <<<<< ..
* Energy of state 1 -279.4648979613384
* S^2 of state 1 0.2401600042900224E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.588467 GB ] [ VIRT MEM : 38.535320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2912.333727 s ] [ CPU TIME: 161033.167330 s ] <<<<< ..
* Number of generators 1310664
.. >>>>> [ RES MEM : 15.588467 GB ] [ VIRT MEM : 38.535320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2912.336989 s ] [ CPU TIME: 161033.402717 s ] <<<<< ..
* Number of selectors 1310664
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -279.4648979613384
.. >>>>> [ RES MEM : 15.804504 GB ] [ VIRT MEM : 38.726269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2915.676465 s ] [ CPU TIME: 161101.769226 s ] <<<<< ..
* Number of generators 1310664
.. >>>>> [ RES MEM : 15.804504 GB ] [ VIRT MEM : 38.726269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2915.679506 s ] [ CPU TIME: 161101.772204 s ] <<<<< ..
* Number of selectors 1310664
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1461443
* Number of fragmented tasks 9766
* Number of threads for PT2 72
* Memory (Gb) 14.20576789706945
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5606577746 0.174E-02 0.7873777284 0.0119434972 300.6993
4 -279.5605729696 0.119E-02 0.7895472406 0.0118982758 319.6582
5 -279.5611150624 0.952E-03 0.7927660510 0.0119892052 324.2232
6 -279.5609895576 0.762E-03 0.7919703920 0.0119687899 335.0443
7 -279.5605428686 0.762E-03 0.7886472808 0.0119036607 371.7589
8 -279.5609120878 0.744E-03 0.7919100324 0.0119499139 411.2232
11 -279.5613044128 0.863E-03 0.7977388839 0.0119619762 453.1492
13 -279.5613357579 0.769E-03 0.7962003241 0.0119921110 489.8172
17 -279.5616769412 0.725E-03 0.7992581022 0.0120316440 527.7193
19 -279.5613065063 0.690E-03 0.7948258326 0.0120030939 540.8382
20 -279.5612558930 0.656E-03 0.7945220836 0.0119941485 591.5642
23 -279.5611997931 0.581E-03 0.7941995448 0.0119864828 611.2274
25 -279.5609427356 0.576E-03 0.7921176776 0.0119517953 623.3902
27 -279.5609434846 0.543E-03 0.7910820639 0.0119684954 685.7892
30 -279.5609384825 0.494E-03 0.7906367321 0.0119737957 737.3612
31 -279.5609159333 0.478E-03 0.7902327588 0.0119740098 774.8312
35 -279.5607769608 0.433E-03 0.7892083629 0.0119561286 811.0942
37 -279.5606691923 0.426E-03 0.7883338982 0.0119425076 822.1282
43 -279.5605804403 0.362E-03 0.7879772270 0.0119268927 894.1242
50 -279.5606582165 0.328E-03 0.7886266734 0.0119370961 899.3212
51 -279.5607345112 0.329E-03 0.7891893049 0.0119473432 911.5002
52 -279.5606951831 0.325E-03 0.7889054562 0.0119416338 927.2192
53 -279.5606962611 0.319E-03 0.7890005775 0.0119402273 965.6242
61 -279.5606685726 0.291E-03 0.7891432433 0.0119311343 982.8552
65 -279.5606733939 0.268E-03 0.7889167601 0.0119359428 1147.1503
87 -279.5605802470 0.213E-03 0.7879577746 0.0119253928 1154.0994
89 -279.5606561614 0.217E-03 0.7888224300 0.0119322661 1158.4886
92 -279.5606379857 0.210E-03 0.7885500420 0.0119312692 1191.7033
98 -279.5606012098 0.202E-03 0.7878754404 0.0119310347 1213.3653
100 -279.5606192633 0.193E-03 0.7880864123 0.0119327106 1217.5385
104 -279.5606753758 0.195E-03 0.7888222690 0.0119359400 1233.5403
105 -279.5606687099 0.193E-03 0.7887547378 0.0119353063 1244.4655
107 -279.5606457052 0.190E-03 0.7884987243 0.0119331987 1255.1888
108 -279.5606464019 0.188E-03 0.7885316986 0.0119329271 1260.5774
113 -279.5606292701 0.180E-03 0.7884813073 0.0119293200 1289.1130
114 -279.5606278485 0.178E-03 0.7884130806 0.0119297187 1291.4650
115 -279.5606242892 0.177E-03 0.7884027518 0.0119290363 1296.7719
119 -279.5606286361 0.173E-03 0.7883798935 0.0119302927 1302.7238
124 -279.5606347892 0.173E-03 0.7886665908 0.0119287896 1333.4852
125 -279.5606261765 0.172E-03 0.7885129191 0.0119287529 1365.8782
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.594376 GB ] [ VIRT MEM : 39.195450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4295.511797 s ] [ CPU TIME: 259182.459499 s ] <<<<< ..
* Number of generators 1310664
.. >>>>> [ RES MEM : 16.594376 GB ] [ VIRT MEM : 39.195450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4295.515026 s ] [ CPU TIME: 259182.462658 s ] <<<<< ..
* Number of selectors 1310664
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8876725335391997
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46489796
# PT2 -0.09572822 0.00017206
# rPT2 -0.09459976 0.00017003
#
# E+PT2 -279.56062618 0.00017206
# E+rPT2 -279.55949772 0.00017003
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.401600042900224E-003
E = -279.464897961338
Variance = 0.788512919058381
PT norm = 0.109218830419818
PT2 = -9.572821517590031E-002
rPT2 = -9.459975803615857E-002
E+PT2 = -279.560626176514 +/- 1.720614357032493E-004
E+rPT2 = -279.559497719375 +/- 1.700331522422366E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.36203706445
Vee = 305.712671866257
Vecp = 0.000000000000000E+000
T = 279.076740772556
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0968 -279.62338885
-0.1006 -279.63184559
-0.1071 -279.63627439
-0.1181 -279.63082075
-0.1335 -279.62899001
-0.1566 -279.62469083
-0.1885 -279.62110019
=========== ===================
* Number of unique beta determinants 373475
* Number of unique alpha determinants 377498
.. >>>>> [ RES MEM : 16.681458 GB ] [ VIRT MEM : 39.492043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4426.112922 s ] [ CPU TIME: 267511.049705 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.591874759644270
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4648979626 0.002402 0.241E-03
2 -279.4669373896 0.002767 0.129E-04
3 -279.4669862548 0.002809 0.332E-05
4 -279.4669912579 0.002815 0.258E-06
5 -279.4669921863 0.002812 0.261E-07
6 -279.4669923552 0.002812 0.583E-08
7 -279.4669923908 0.002812 0.127E-08
8 -279.4669923987 0.002812 0.284E-09
9 -279.4669924004 0.002812 0.619E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.137680 GB ] [ VIRT MEM : 42.539970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5510.118778 s ] [ CPU TIME: 339563.961561 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.794010 GB ] [ VIRT MEM : 39.608807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5510.371768 s ] [ CPU TIME: 339570.857820 s ] <<<<< ..
* Energy of state 1 -279.4669924004342
* S^2 of state 1 0.2811990652218030E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.105919 GB ] [ VIRT MEM : 38.553326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5545.449987 s ] [ CPU TIME: 340043.433295 s ] <<<<< ..
* Number of generators 2621140
.. >>>>> [ RES MEM : 16.105919 GB ] [ VIRT MEM : 38.553326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5545.456088 s ] [ CPU TIME: 340043.871732 s ] <<<<< ..
* Number of selectors 2621140
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -279.4669924004342
.. >>>>> [ RES MEM : 16.525448 GB ] [ VIRT MEM : 38.915161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5549.567535 s ] [ CPU TIME: 340144.238665 s ] <<<<< ..
* Number of generators 2621140
.. >>>>> [ RES MEM : 16.525448 GB ] [ VIRT MEM : 38.915161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5549.573303 s ] [ CPU TIME: 340144.244363 s ] <<<<< ..
* Number of selectors 2621140
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2879016
* Number of fragmented tasks 9897
* Number of threads for PT2 72
* Memory (Gb) 28.40623325034976
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5636387742 0.164E-02 0.8010034177 0.0120004639 487.9254
4 -279.5635827951 0.102E-02 0.8027502019 0.0119591199 505.1875
5 -279.5638471304 0.767E-03 0.8046039821 0.0119893273 569.2128
6 -279.5637969333 0.624E-03 0.8059600491 0.0119549781 683.4974
8 -279.5634548016 0.551E-03 0.8035309968 0.0119080462 732.0185
9 -279.5635476589 0.514E-03 0.8039281159 0.0119244419 821.0854
10 -279.5636904171 0.492E-03 0.8051881055 0.0119430151 871.4105
13 -279.5627781229 0.609E-03 0.7950090569 0.0118605273 904.7875
14 -279.5627932100 0.492E-03 0.7941408588 0.0118755119 936.4274
15 -279.5625661536 0.512E-03 0.7921511436 0.0118465360 995.1575
17 -279.5625420125 0.452E-03 0.7913693397 0.0118501804 1023.4775
18 -279.5624903458 0.429E-03 0.7915255378 0.0118358351 1043.5794
19 -279.5624216897 0.409E-03 0.7891725489 0.0118521851 1067.2835
20 -279.5623284004 0.399E-03 0.7881223017 0.0118442110 1108.5679
22 -279.5621440695 0.399E-03 0.7862801131 0.0118244035 1146.7395
23 -279.5620148006 0.403E-03 0.7845675477 0.0118171251 1172.4175
24 -279.5619954921 0.386E-03 0.7847834955 0.0118097450 1200.6418
27 -279.5617830662 0.373E-03 0.7822494317 0.0117939280 1275.6314
28 -279.5617605970 0.360E-03 0.7819801913 0.0117920246 1318.0029
29 -279.5616823002 0.356E-03 0.7810721688 0.0117855347 1326.3146
30 -279.5614973237 0.392E-03 0.7792384030 0.0117661951 1358.7745
32 -279.5613873477 0.379E-03 0.7784012893 0.0117521855 1442.8454
33 -279.5614062554 0.368E-03 0.7785831064 0.0117542531 1458.0815
34 -279.5614719939 0.369E-03 0.7790519082 0.0117641109 1460.9835
35 -279.5616073385 0.384E-03 0.7801410768 0.0117817798 1509.7065
38 -279.5615783702 0.342E-03 0.7797943262 0.0117778287 1572.5916
41 -279.5616145156 0.301E-03 0.7801918080 0.0117810032 1637.2284
44 -279.5617562394 0.299E-03 0.7818464307 0.0117936868 1674.1625
47 -279.5617833351 0.281E-03 0.7820003553 0.0117980611 1777.5136
48 -279.5618412319 0.281E-03 0.7826243033 0.0118039265 1814.9055
51 -279.5619417225 0.294E-03 0.7836626805 0.0118126240 1868.5423
52 -279.5618763210 0.296E-03 0.7829165483 0.0118068122 1892.5655
60 -279.5619181060 0.276E-03 0.7834196699 0.0118083348 1910.0434
61 -279.5618442554 0.282E-03 0.7826944525 0.0118005160 1925.4480
62 -279.5618196384 0.278E-03 0.7823670984 0.0117989341 1987.1557
64 -279.5617971778 0.264E-03 0.7822699714 0.0117944733 2036.4935
70 -279.5618329399 0.227E-03 0.7826581770 0.0117985637 2038.3373
71 -279.5618193287 0.224E-03 0.7824675684 0.0117980648 2044.9280
75 -279.5618733107 0.222E-03 0.7829158931 0.0118044880 2055.4624
77 -279.5618312027 0.219E-03 0.7823693488 0.0118013398 2082.1870
78 -279.5618483878 0.217E-03 0.7824729932 0.0118038980 2093.5774
80 -279.5618297195 0.217E-03 0.7823188208 0.0118013730 2108.6683
81 -279.5618329771 0.214E-03 0.7823203902 0.0118021861 2141.1525
82 -279.5618671565 0.215E-03 0.7827271566 0.0118047942 2150.4314
83 -279.5618629697 0.212E-03 0.7826434583 0.0118049879 2156.9874
85 -279.5618062108 0.211E-03 0.7821188418 0.0117983023 2209.7673
86 -279.5616868421 0.204E-03 0.7809257843 0.0117863942 2221.0824
89 -279.5616710577 0.200E-03 0.7804885974 0.0117882822 2235.1400
90 -279.5617402349 0.210E-03 0.7812865589 0.0117943060 2245.8120
91 -279.5617577433 0.208E-03 0.7814604730 0.0117961072 2280.1553
94 -279.5617239101 0.204E-03 0.7812829712 0.0117900201 2303.4655
97 -279.5616791912 0.201E-03 0.7807819155 0.0117857424 2328.9550
100 -279.5616792844 0.196E-03 0.7808018625 0.0117856565 2345.6055
101 -279.5616901229 0.194E-03 0.7809201768 0.0117867720 2348.6255
103 -279.5616343937 0.195E-03 0.7803853597 0.0117807658 2367.3445
104 -279.5616288729 0.193E-03 0.7803360472 0.0117800083 2381.7901
105 -279.5616304047 0.191E-03 0.7802033830 0.0117825105 2430.0614
109 -279.5616128256 0.184E-03 0.7800841407 0.0117798069 2445.8106
110 -279.5616293308 0.183E-03 0.7803076612 0.0117809061 2456.1511
111 -279.5616460460 0.183E-03 0.7804517989 0.0117827948 2471.4688
113 -279.5616421960 0.180E-03 0.7803901383 0.0117823860 2486.2544
114 -279.5616087241 0.184E-03 0.7800894326 0.0117787103 2505.4898
118 -279.5615963607 0.180E-03 0.7800399013 0.0117765945 2524.9723
120 -279.5616122870 0.177E-03 0.7802144623 0.0117778711 2533.5672
122 -279.5616094365 0.174E-03 0.7801226313 0.0117782515 2534.6094
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.931652 GB ] [ VIRT MEM : 39.815098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8105.580190 s ] [ CPU TIME: 520701.500671 s ] <<<<< ..
* Number of generators 2621140
.. >>>>> [ RES MEM : 17.931652 GB ] [ VIRT MEM : 39.815098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8105.586191 s ] [ CPU TIME: 520701.506597 s ] <<<<< ..
* Number of selectors 2621140
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8890929189420911
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46699240
# PT2 -0.09461704 0.00017429
# rPT2 -0.09351559 0.00017226
#
# E+PT2 -279.56160944 0.00017429
# E+rPT2 -279.56050799 0.00017226
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.811990652218030E-003
E = -279.466992400434
Variance = 0.780122631280117
PT norm = 0.108527653091413
PT2 = -9.461703609119529E-002
rPT2 = -9.351558600145346E-002
E+PT2 = -279.561609436525 +/- 1.742875307741065E-004
E+rPT2 = -279.560507986436 +/- 1.722586253640174E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.36178578523
Vee = 305.706824105816
Vecp = 0.000000000000000E+000
T = 279.080242814674
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0946 -279.64764888
-0.0968 -279.63021500
-0.1006 -279.63285658
-0.1071 -279.63609615
-0.1181 -279.63131574
-0.1335 -279.62943653
-0.1566 -279.62530390
=========== ===================
* Number of unique beta determinants 677720
* Number of unique alpha determinants 686167
.. >>>>> [ RES MEM : 17.491718 GB ] [ VIRT MEM : 40.060440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8427.864623 s ] [ CPU TIME: 542301.952226 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.980293393135071
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4669924013 0.002812 0.216E-03
2 -279.4688971470 0.003287 0.110E-04
3 -279.4689389430 0.003332 0.286E-05
4 -279.4689428972 0.003340 0.142E-06
5 -279.4689434617 0.003339 0.127E-07
6 -279.4689435482 0.003339 0.338E-08
7 -279.4689435702 0.003339 0.877E-09
8 -279.4689435756 0.003339 0.177E-09
9 -279.4689435767 0.003339 0.360E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.739845 GB ] [ VIRT MEM : 46.487732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11216.031805 s ] [ CPU TIME: 731056.893437 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.896080 GB ] [ VIRT MEM : 40.470139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11216.522640 s ] [ CPU TIME: 731064.045032 s ] <<<<< ..
* Energy of state 1 -279.4689435766606
* S^2 of state 1 0.3338742058774246E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.118332 GB ] [ VIRT MEM : 38.801922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11286.140710 s ] [ CPU TIME: 731962.265993 s ] <<<<< ..
* Number of generators 5241827
.. >>>>> [ RES MEM : 17.118332 GB ] [ VIRT MEM : 38.801922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11286.152424 s ] [ CPU TIME: 731963.108315 s ] <<<<< ..
* Number of selectors 5241827
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -279.4689435766606
.. >>>>> [ RES MEM : 17.903793 GB ] [ VIRT MEM : 39.469242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11291.928835 s ] [ CPU TIME: 732140.081356 s ] <<<<< ..
* Number of generators 5241827
.. >>>>> [ RES MEM : 17.903793 GB ] [ VIRT MEM : 39.469242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11291.939955 s ] [ CPU TIME: 732140.092392 s ] <<<<< ..
* Number of selectors 5241827
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5676207
* Number of fragmented tasks 10002
* Number of threads for PT2 72
* Memory (Gb) 29.34309599656612
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5626462892 0.349E-02 0.7799197690 0.0115675301 886.7685
4 -279.5633902396 0.250E-02 0.7868112361 0.0116472649 1013.4095
5 -279.5632178434 0.191E-02 0.7821408460 0.0116714983 1203.9300
6 -279.5629368414 0.157E-02 0.7790963709 0.0116461655 1346.7694
7 -279.5630229792 0.130E-02 0.7820508537 0.0116278623 1459.0571
8 -279.5624878398 0.122E-02 0.7742971291 0.0116081617 1574.3331
9 -279.5630424769 0.121E-02 0.7792660041 0.0116742986 1690.2196
11 -279.5629838371 0.906E-03 0.7778762981 0.0116761572 1749.7248
12 -279.5629708070 0.826E-03 0.7782115838 0.0116678556 1818.0158
13 -279.5627568954 0.794E-03 0.7761886022 0.0116453574 1862.9376
14 -279.5628025050 0.756E-03 0.7771204973 0.0116439925 2000.8696
15 -279.5627669216 0.704E-03 0.7760733161 0.0116495929 2014.7765
17 -279.5627554927 0.608E-03 0.7758992781 0.0116483036 2029.9949
18 -279.5627532957 0.573E-03 0.7757440675 0.0116497143 2131.9745
19 -279.5630037244 0.583E-03 0.7777453144 0.0116844682 2183.9551
20 -279.5629745651 0.554E-03 0.7769409638 0.0116880008 2311.5913
21 -279.5629750539 0.526E-03 0.7771986792 0.0116852897 2382.2067
23 -279.5631311392 0.492E-03 0.7785055857 0.0117051967 2405.3373
24 -279.5630881371 0.473E-03 0.7777778797 0.0117040968 2464.3526
26 -279.5629902972 0.469E-03 0.7769832589 0.0116909545 2495.1276
27 -279.5629198865 0.456E-03 0.7760563319 0.0116867664 2646.4468
28 -279.5627697987 0.465E-03 0.7744792505 0.0116716793 2718.7746
29 -279.5627099057 0.452E-03 0.7739994549 0.0116630817 2845.7855
30 -279.5627232522 0.437E-03 0.7738702615 0.0116683919 2865.4822
32 -279.5627736008 0.405E-03 0.7746754890 0.0116699289 3066.4165
34 -279.5625329902 0.401E-03 0.7726909745 0.0116396639 3127.2620
35 -279.5626688781 0.413E-03 0.7741543223 0.0116525904 3136.2585
36 -279.5626826817 0.401E-03 0.7742989182 0.0116533763 3240.2343
39 -279.5627593278 0.371E-03 0.7750425481 0.0116604708 3314.5151
42 -279.5628195741 0.349E-03 0.7754941595 0.0116683390 3503.8806
43 -279.5627533924 0.347E-03 0.7749802171 0.0116594664 3542.6970
45 -279.5628501751 0.339E-03 0.7758663558 0.0116696626 3562.4687
47 -279.5629042997 0.333E-03 0.7765318486 0.0116744609 3692.5839
49 -279.5628351957 0.322E-03 0.7756230560 0.0116701542 3755.1825
50 -279.5628559609 0.316E-03 0.7757680383 0.0116728066 3790.8495
51 -279.5628951418 0.328E-03 0.7761249675 0.0116781122 3799.6705
52 -279.5628714294 0.323E-03 0.7758025761 0.0116773725 3824.9727
53 -279.5628724145 0.317E-03 0.7758217341 0.0116766509 3831.5177
54 -279.5628528800 0.308E-03 0.7758240724 0.0116726498 3898.0039
56 -279.5629070677 0.317E-03 0.7765288385 0.0116754026 3993.1844
60 -279.5629257037 0.302E-03 0.7764666382 0.0116803768 4037.5585
61 -279.5628639458 0.303E-03 0.7758330203 0.0116742320 4057.2207
65 -279.5627540053 0.283E-03 0.7749680852 0.0116603890 4091.7665
68 -279.5627353024 0.272E-03 0.7748992040 0.0116567760 4135.5137
71 -279.5627230433 0.246E-03 0.7750741785 0.0116512186 4144.1561
72 -279.5627300369 0.243E-03 0.7751505716 0.0116516447 4163.1544
73 -279.5627574341 0.241E-03 0.7754901856 0.0116538658 4192.2186
74 -279.5627642648 0.238E-03 0.7755694044 0.0116540124 4222.6215
76 -279.5626739199 0.234E-03 0.7747352798 0.0116433262 4274.6240
77 -279.5627073751 0.233E-03 0.7751377212 0.0116461711 4282.9657
78 -279.5627146554 0.230E-03 0.7751740586 0.0116470945 4332.4453
79 -279.5627344830 0.228E-03 0.7754000949 0.0116485294 4335.0132
80 -279.5626861468 0.227E-03 0.7750302894 0.0116422358 4340.6321
81 -279.5627241421 0.227E-03 0.7753880915 0.0116465472 4365.1834
82 -279.5626950019 0.227E-03 0.7750977125 0.0116434185 4418.3888
83 -279.5626984800 0.224E-03 0.7750879398 0.0116442047 4440.3524
84 -279.5626791047 0.222E-03 0.7749093006 0.0116418037 4450.6545
85 -279.5627289258 0.225E-03 0.7755061680 0.0116458447 4490.0764
86 -279.5627250342 0.224E-03 0.7753554024 0.0116468975 4508.9696
87 -279.5627047277 0.222E-03 0.7750345200 0.0116464132 4545.0955
89 -279.5627104445 0.217E-03 0.7750409922 0.0116472857 4552.3021
91 -279.5627013268 0.214E-03 0.7750056409 0.0116459705 4591.3944
92 -279.5626742220 0.213E-03 0.7746619445 0.0116443215 4635.2696
93 -279.5626755150 0.211E-03 0.7746320184 0.0116450032 4673.6715
97 -279.5626839480 0.203E-03 0.7746842706 0.0116468063 4757.3156
100 -279.5626516863 0.198E-03 0.7743881559 0.0116429837 4781.4520
103 -279.5626323045 0.192E-03 0.7741462996 0.0116415957 4803.2076
104 -279.5626125539 0.191E-03 0.7739294157 0.0116397448 4873.0206
105 -279.5626124355 0.189E-03 0.7739352186 0.0116396783 4879.0260
107 -279.5626160497 0.187E-03 0.7740832431 0.0116384979 4897.4531
108 -279.5626167865 0.185E-03 0.7740444265 0.0116391412 4914.0660
109 -279.5626343071 0.184E-03 0.7742563093 0.0116403864 4927.2595
110 -279.5626279136 0.183E-03 0.7741697196 0.0116399738 4928.3584
111 -279.5626374747 0.192E-03 0.7740603371 0.0116436987 4960.3994
113 -279.5626786469 0.190E-03 0.7744162741 0.0116488935 5009.8864
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.768547 GB ] [ VIRT MEM : 41.052811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16329.025861 s ] [ CPU TIME: 1080359.127838 s ] <<<<< ..
* Number of generators 5241827
.. >>>>> [ RES MEM : 19.768547 GB ] [ VIRT MEM : 41.052811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16329.037323 s ] [ CPU TIME: 1080359.139214 s ] <<<<< ..
* Number of selectors 5241827
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8902547232409115
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46894358
# PT2 -0.09373507 0.00019039
# rPT2 -0.09265573 0.00018819
#
# E+PT2 -279.56267865 0.00019039
# E+rPT2 -279.56159931 0.00018819
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.338742058774246E-003
E = -279.468943576661
Variance = 0.774416274051084
PT norm = 0.107930039844747
PT2 = -9.373507026013761E-002
rPT2 = -9.265573348848354E-002
E+PT2 = -279.562678646921 +/- 1.903859581868626E-004
E+rPT2 = -279.561599310149 +/- 1.881937097049722E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.36332617229
Vee = 305.702432219860
Vecp = 0.000000000000000E+000
T = 279.084223911466
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0935 -279.67919785
-0.0946 -279.66111452
-0.0968 -279.63924238
-0.1006 -279.63627732
-0.1071 -279.63734049
-0.1181 -279.63232323
-0.1335 -279.63015110
=========== ===================
* Number of unique beta determinants 1197762
* Number of unique alpha determinants 1213295
.. >>>>> [ RES MEM : 19.766380 GB ] [ VIRT MEM : 42.299255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17383.218973 s ] [ CPU TIME: 1151973.730002 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.49063631892204
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4689435775 0.003339 0.246E-03
2 -279.4711286891 0.003945 0.140E-04
3 -279.4711795408 0.004006 0.364E-05
4 -279.4711846148 0.004019 0.168E-06
5 -279.4711853115 0.004019 0.154E-07
6 -279.4711854182 0.004020 0.416E-08
7 -279.4711854458 0.004020 0.111E-08
8 -279.4711854525 0.004020 0.233E-09
9 -279.4711854539 0.004020 0.483E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 30.314678 GB ] [ VIRT MEM : 55.197262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26761.870369 s ] [ CPU TIME: 1792259.804730 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.627293 GB ] [ VIRT MEM : 43.164043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26762.826857 s ] [ CPU TIME: 1792266.880098 s ] <<<<< ..
* Energy of state 1 -279.4711854539332
* S^2 of state 1 0.4019885367268800E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.142284 GB ] [ VIRT MEM : 39.772610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26903.551110 s ] [ CPU TIME: 1794071.427188 s ] <<<<< ..
* Number of generators 10482824
.. >>>>> [ RES MEM : 19.142284 GB ] [ VIRT MEM : 39.772610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26903.574104 s ] [ CPU TIME: 1794073.079002 s ] <<<<< ..
* Number of selectors 10482824
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4711854539332
.. >>>>> [ RES MEM : 20.707672 GB ] [ VIRT MEM : 41.103992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26913.749263 s ] [ CPU TIME: 1794473.463558 s ] <<<<< ..
* Number of generators 10482824
.. >>>>> [ RES MEM : 20.707672 GB ] [ VIRT MEM : 41.103992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26913.771167 s ] [ CPU TIME: 1794473.485351 s ] <<<<< ..
* Number of selectors 10482824
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11143653
* Number of fragmented tasks 10115
* Number of threads for PT2 72
* Memory (Gb) 29.88834992974996
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5656507195 0.213E-02 0.7785917025 0.0117943792 1801.0613
4 -279.5667020234 0.188E-02 0.7939329280 0.0118308162 2011.8570
5 -279.5660620475 0.166E-02 0.7871164206 0.0117696774 2343.1283
6 -279.5662998145 0.137E-02 0.7922574162 0.0117514605 2672.7323
7 -279.5663656199 0.122E-02 0.7933799108 0.0117541157 2927.8843
8 -279.5660533900 0.110E-02 0.7898650265 0.0117265017 3172.1233
9 -279.5655085192 0.114E-02 0.7865862083 0.0116410200 3495.4603
11 -279.5651551066 0.922E-03 0.7818605923 0.0116162528 3594.1999
12 -279.5645771228 0.991E-03 0.7768802363 0.0115435584 3847.6925
14 -279.5641304600 0.872E-03 0.7711483633 0.0115157662 4088.2622
15 -279.5640909940 0.812E-03 0.7706387057 0.0115122863 4305.9673
17 -279.5641552038 0.805E-03 0.7727589302 0.0115003871 4319.5943
18 -279.5640626875 0.764E-03 0.7718004269 0.0114910739 4352.0673
19 -279.5639078275 0.739E-03 0.7700102149 0.0114780973 4627.5986
20 -279.5639737812 0.704E-03 0.7702686373 0.0114913059 4819.3783
21 -279.5638595940 0.679E-03 0.7692099312 0.0114792205 4924.0983
23 -279.5637464352 0.647E-03 0.7679284294 0.0114681651 5031.8136
24 -279.5637089044 0.620E-03 0.7672931705 0.0114670966 5141.8113
25 -279.5636539840 0.598E-03 0.7664355495 0.0114663798 5263.1434
27 -279.5637811065 0.559E-03 0.7670979763 0.0114878635 5401.9254
28 -279.5638267707 0.541E-03 0.7674210551 0.0114942515 5687.5834
29 -279.5638338882 0.525E-03 0.7671582824 0.0114992161 5920.8002
30 -279.5638240992 0.508E-03 0.7667838136 0.0115014954 5959.2409
31 -279.5638512398 0.491E-03 0.7671412162 0.0115041072 5964.5383
32 -279.5637661136 0.483E-03 0.7663081938 0.0114939243 6199.6633
34 -279.5637530312 0.441E-03 0.7662025514 0.0114909605 6451.7707
36 -279.5637327254 0.428E-03 0.7658306179 0.0114899993 6543.1413
38 -279.5636454336 0.400E-03 0.7650397446 0.0114789648 6576.2859
39 -279.5636039364 0.392E-03 0.7643367434 0.0114784259 6719.4653
41 -279.5636670466 0.359E-03 0.7646145302 0.0114887139 6890.2263
42 -279.5637176645 0.354E-03 0.7653159374 0.0114924359 6991.8663
43 -279.5637687615 0.338E-03 0.7657624592 0.0114979074 7114.2583
44 -279.5637787216 0.331E-03 0.7660784455 0.0114959885 7244.3263
45 -279.5637831999 0.323E-03 0.7661577111 0.0114955614 7336.0855
46 -279.5638259470 0.316E-03 0.7665205309 0.0115012871 7412.4113
49 -279.5639261486 0.298E-03 0.7674841923 0.0115115949 7423.2383
50 -279.5638844930 0.298E-03 0.7669592072 0.0115082088 7596.6903
51 -279.5638972388 0.293E-03 0.7672888328 0.0115069274 7633.5683
52 -279.5638661529 0.289E-03 0.7668293899 0.0115055375 7797.0763
56 -279.5638482654 0.271E-03 0.7665478483 0.0115053938 7911.1953
60 -279.5638909494 0.248E-03 0.7669178818 0.0115099555 7970.3043
61 -279.5638257382 0.252E-03 0.7661812706 0.0115044170 8066.1765
62 -279.5638113114 0.248E-03 0.7660181048 0.0115028658 8131.7929
64 -279.5638049279 0.244E-03 0.7659407988 0.0115018132 8227.4926
65 -279.5637924220 0.240E-03 0.7657989105 0.0115010938 8229.0440
67 -279.5637102110 0.240E-03 0.7650289296 0.0114914317 8354.0384
68 -279.5637328151 0.235E-03 0.7650063068 0.0114970957 8451.4089
74 -279.5637993787 0.223E-03 0.7657683469 0.0115032052 8470.5523
75 -279.5637793570 0.221E-03 0.7655694440 0.0115008492 8516.6333
76 -279.5637924331 0.218E-03 0.7656406347 0.0115027008 8556.7283
77 -279.5637556513 0.219E-03 0.7652954278 0.0114983452 8623.5353
78 -279.5637687730 0.216E-03 0.7653891896 0.0114999061 8656.7203
80 -279.5637556551 0.213E-03 0.7654318055 0.0114965544 8728.6624
81 -279.5637550905 0.211E-03 0.7654098825 0.0114971556 8745.9223
82 -279.5637361583 0.209E-03 0.7651728403 0.0114959031 8782.9417
84 -279.5637366848 0.205E-03 0.7652172563 0.0114954282 8834.6903
85 -279.5637214736 0.203E-03 0.7650634028 0.0114939220 8855.0806
86 -279.5637089726 0.201E-03 0.7649441116 0.0114925795 8979.3654
87 -279.5636807986 0.192E-03 0.7647038131 0.0114895800 8999.9685
89 -279.5636632872 0.189E-03 0.7644805154 0.0114886935 9032.2013
90 -279.5636591771 0.187E-03 0.7643279808 0.0114896585 9072.0616
91 -279.5636931277 0.189E-03 0.7647801237 0.0114919026 9133.0883
92 -279.5636970191 0.187E-03 0.7648352171 0.0114919896 9139.4181
93 -279.5636891325 0.185E-03 0.7647717710 0.0114908856 9271.2803
94 -279.5637219692 0.186E-03 0.7650413581 0.0114951196 9301.8714
97 -279.5637003433 0.180E-03 0.7648760441 0.0114915900 9329.4429
98 -279.5637359907 0.182E-03 0.7652090564 0.0114955328 9354.8610
100 -279.5637636667 0.184E-03 0.7655177295 0.0114976578 9378.9897
101 -279.5637469914 0.183E-03 0.7653243303 0.0114964072 9390.1390
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.647400 GB ] [ VIRT MEM : 42.841450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36350.066973 s ] [ CPU TIME: 2467379.451660 s ] <<<<< ..
* Number of generators 10482824
.. >>>>> [ RES MEM : 22.647400 GB ] [ VIRT MEM : 42.841450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36350.088874 s ] [ CPU TIME: 2467379.473452 s ] <<<<< ..
* Number of selectors 10482824
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8917556656215334
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.47118545
# PT2 -0.09255885 0.00018108
# rPT2 -0.09150683 0.00017903
#
# E+PT2 -279.56374431 0.00018108
# E+rPT2 -279.56269228 0.00017903
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.019885367268800E-003
E = -279.471185453933
Variance = 0.765247440535949
PT norm = 0.107222610421528
PT2 = -9.255885117557956E-002
rPT2 = -9.150682573326951E-002
E+PT2 = -279.563744305109 +/- 1.810838413282297E-004
E+rPT2 = -279.562692279667 +/- 1.790256393751053E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.36428897584
Vee = 305.696985802070
Vecp = 0.000000000000000E+000
T = 279.088391255529
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0927 -279.64974380
-0.0935 -279.66156111
-0.0946 -279.65878425
-0.0968 -279.64404856
-0.1006 -279.63895977
-0.1071 -279.63850404
-0.1181 -279.63327910
=========== ===================
* Number of unique beta determinants 2120860
* Number of unique alpha determinants 2144369
.. >>>>> [ RES MEM : 24.097565 GB ] [ VIRT MEM : 46.383129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40431.879013 s ] [ CPU TIME: 2745470.654646 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971496
* Number of threads for diagonalization 72
* Memory(Gb) 34.14739159494638
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4711854534 0.004020 0.297E-03
2 -279.4738431975 0.004716 0.196E-04
3 -279.4739117547 0.004800 0.508E-05
4 -279.4739190906 0.004820 0.248E-06
5 -279.4739201488 0.004822 0.255E-07
6 -279.4739203288 0.004823 0.716E-08
7 -279.4739203765 0.004823 0.191E-08
8 -279.4739203884 0.004823 0.399E-09
9 -279.4739203909 0.004823 0.851E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.459923 GB ] [ VIRT MEM : 70.419346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76583.230246 s ] [ CPU TIME: 5212737.634165 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.928848 GB ] [ VIRT MEM : 46.200577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76585.133082 s ] [ CPU TIME: 5212744.931805 s ] <<<<< ..
* Energy of state 1 -279.4739203908699
* S^2 of state 1 0.4822850675146925E-02
* Saved determinants 20971496
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.857304 GB ] [ VIRT MEM : 41.735756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76871.127934 s ] [ CPU TIME: 5216330.938269 s ] <<<<< ..
* Number of generators 20962804
.. >>>>> [ RES MEM : 22.857304 GB ] [ VIRT MEM : 41.735756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76871.173430 s ] [ CPU TIME: 5216334.205605 s ] <<<<< ..
* Number of selectors 20962804
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4739203908699
.. >>>>> [ RES MEM : 25.984856 GB ] [ VIRT MEM : 44.394287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76888.467812 s ] [ CPU TIME: 5217036.439922 s ] <<<<< ..
* Number of generators 20962804
.. >>>>> [ RES MEM : 25.984856 GB ] [ VIRT MEM : 44.394287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76888.511255 s ] [ CPU TIME: 5217036.483202 s ] <<<<< ..
* Number of selectors 20962804
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 21630160
* Number of fragmented tasks 10258
* Number of threads for PT2 72
* Memory (Gb) 30.95342597767711
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5648106700 0.131E-02 0.7554498857 0.0112349304 2909.7918
4 -279.5643139009 0.968E-03 0.7502359604 0.0111836213 3180.5750
5 -279.5642668643 0.726E-03 0.7483643253 0.0111997216 3864.1277
6 -279.5647372805 0.773E-03 0.7544267114 0.0112226949 4367.6648
7 -279.5653229468 0.933E-03 0.7604896703 0.0112812943 4770.5618
8 -279.5655022884 0.824E-03 0.7627675714 0.0113006974 5319.7427
9 -279.5657871208 0.786E-03 0.7656514557 0.0113323649 5766.4347
10 -279.5659440172 0.732E-03 0.7682452871 0.0113377853 5841.9365
11 -279.5658225741 0.670E-03 0.7664287630 0.0113335294 5930.9658
12 -279.5654053586 0.704E-03 0.7615469954 0.0112984987 6297.8895
14 -279.5647816023 0.704E-03 0.7545526169 0.0112448618 6622.0598
15 -279.5648835070 0.623E-03 0.7559588907 0.0112496929 6829.2219
16 -279.5650442447 0.605E-03 0.7583120940 0.0112587658 6902.3361
18 -279.5650359082 0.544E-03 0.7576147948 0.0112639566 7319.4848
19 -279.5648202344 0.559E-03 0.7549699899 0.0112484550 7750.7678
20 -279.5646977144 0.543E-03 0.7535054126 0.0112384040 8003.0277
23 -279.5646150617 0.484E-03 0.7519358387 0.0112396278 8366.3958
24 -279.5648020919 0.483E-03 0.7532386567 0.0112671040 8466.7178
26 -279.5646389377 0.471E-03 0.7515436914 0.0112525802 8763.5668
27 -279.5645240731 0.467E-03 0.7501419665 0.0112426696 9133.1278
28 -279.5643654596 0.494E-03 0.7485188994 0.0112263870 9369.0353
29 -279.5643686473 0.477E-03 0.7485030873 0.0112267750 9753.6497
30 -279.5643780044 0.460E-03 0.7483875632 0.0112297413 9878.4079
32 -279.5644380397 0.451E-03 0.7487565359 0.0112390556 10139.4507
33 -279.5644145173 0.438E-03 0.7483337913 0.0112386938 10188.0885
34 -279.5643806021 0.388E-03 0.7479608181 0.0112359955 10721.5217
36 -279.5645973604 0.408E-03 0.7501610095 0.0112579120 10847.0047
37 -279.5646717684 0.409E-03 0.7507040035 0.0112683447 11000.1998
38 -279.5646543321 0.399E-03 0.7506036739 0.0112654379 11053.2628
40 -279.5646040399 0.371E-03 0.7500930460 0.0112600809 11067.0029
41 -279.5646041193 0.362E-03 0.7501868770 0.0112588295 11488.9158
42 -279.5646810899 0.362E-03 0.7512051515 0.0112634002 11578.1930
43 -279.5647178388 0.355E-03 0.7517016278 0.0112659875 11871.3467
44 -279.5647382936 0.359E-03 0.7518125421 0.0112693963 12055.7217
45 -279.5646838412 0.355E-03 0.7514005637 0.0112617468 12144.3958
46 -279.5646343140 0.351E-03 0.7507498087 0.0112586802 12225.9867
47 -279.5646613668 0.347E-03 0.7514441338 0.0112564409 12417.1539
49 -279.5646314587 0.316E-03 0.7511792181 0.0112525945 12534.4418
50 -279.5647567610 0.334E-03 0.7525868336 0.0112634878 12601.2707
52 -279.5648023701 0.324E-03 0.7532562156 0.0112663165 12751.5842
53 -279.5648571581 0.322E-03 0.7538443397 0.0112715753 12969.5908
55 -279.5649017702 0.301E-03 0.7542371223 0.0112764265 13056.7678
56 -279.5648801593 0.296E-03 0.7539525779 0.0112748588 13109.8635
58 -279.5648680395 0.289E-03 0.7535620991 0.0112768263 13133.1318
59 -279.5648125513 0.290E-03 0.7529796553 0.0112712407 13284.0761
60 -279.5647911892 0.284E-03 0.7525693293 0.0112714579 13451.8398
62 -279.5647591951 0.279E-03 0.7522114601 0.0112688829 13571.6939
64 -279.5648085655 0.273E-03 0.7527987802 0.0112727133 13658.9380
65 -279.5648128317 0.269E-03 0.7529047805 0.0112725429 13827.9218
67 -279.5647889413 0.261E-03 0.7527183923 0.0112689071 13930.4118
68 -279.5647754134 0.266E-03 0.7526315869 0.0112665585 13992.0598
71 -279.5647119235 0.257E-03 0.7519547572 0.0112605458 13993.8108
73 -279.5646920578 0.250E-03 0.7516918364 0.0112590868 14059.9528
74 -279.5647554144 0.240E-03 0.7521361176 0.0112681820 14138.9818
75 -279.5647442398 0.237E-03 0.7520553445 0.0112667475 14226.4847
76 -279.5647433703 0.234E-03 0.7520251506 0.0112669375 14228.5007
77 -279.5647192491 0.232E-03 0.7518538708 0.0112638462 14335.9251
78 -279.5646757461 0.225E-03 0.7514608001 0.0112588290 14454.0428
80 -279.5647348165 0.237E-03 0.7519733450 0.0112654873 14575.5376
81 -279.5647538743 0.235E-03 0.7521660931 0.0112674439 14589.1548
82 -279.5647531373 0.232E-03 0.7522174501 0.0112666184 14654.2778
83 -279.5647542158 0.229E-03 0.7522703264 0.0112659693 14673.0189
84 -279.5647681937 0.227E-03 0.7522693352 0.0112693371 14749.6729
85 -279.5648227420 0.224E-03 0.7526760298 0.0112766941 14837.5698
86 -279.5647996567 0.222E-03 0.7524934592 0.0112734479 14958.5993
87 -279.5647860048 0.220E-03 0.7523191112 0.0112722541 15042.0537
89 -279.5647814007 0.217E-03 0.7522970319 0.0112712723 15078.8268
91 -279.5648159430 0.217E-03 0.7524471449 0.0112780105 15192.3637
92 -279.5648398937 0.216E-03 0.7527334386 0.0112798870 15220.2164
93 -279.5648530321 0.214E-03 0.7529214240 0.0112806588 15332.7488
95 -279.5648247784 0.213E-03 0.7526772906 0.0112771094 15403.0278
96 -279.5648317466 0.211E-03 0.7526664152 0.0112786689 15415.9248
97 -279.5648237149 0.209E-03 0.7525460152 0.0112784607 15508.4947
98 -279.5648507274 0.208E-03 0.7528880478 0.0112802781 15544.3658
100 -279.5648463110 0.204E-03 0.7527436988 0.0112809264 15605.4508
103 -279.5648896040 0.200E-03 0.7531557079 0.0112860926 15723.8611
104 -279.5648786929 0.200E-03 0.7528286088 0.0112880832 15848.5815
105 -279.5648701075 0.198E-03 0.7527255707 0.0112872786 15907.6318
107 -279.5648455591 0.196E-03 0.7523569813 0.0112861677 15982.5967
109 -279.5648340173 0.194E-03 0.7521530613 0.0112861591 16033.7918
111 -279.5648152290 0.185E-03 0.7520359758 0.0112835634 16152.2328
112 -279.5648631779 0.190E-03 0.7526309872 0.0112873402 16160.4678
113 -279.5648376030 0.190E-03 0.7523510992 0.0112849471 16256.6091
114 -279.5648621762 0.190E-03 0.7525534788 0.0112878584 16306.5508
115 -279.5648833767 0.189E-03 0.7527740450 0.0112898991 16348.8918
117 -279.5648916264 0.187E-03 0.7528631415 0.0112908694 16401.1931
118 -279.5648633807 0.187E-03 0.7525493588 0.0112883868 16408.0479
119 -279.5648706222 0.186E-03 0.7526001249 0.0112893077 16468.8378
120 -279.5648828980 0.185E-03 0.7527568808 0.0112904356 16531.8059
121 -279.5648719720 0.184E-03 0.7526547646 0.0112892059 16632.6429
122 -279.5648903575 0.183E-03 0.7528229608 0.0112912755 16654.5918
123 -279.5649045805 0.182E-03 0.7529905381 0.0112924755 16706.6328
124 -279.5648902613 0.182E-03 0.7529014411 0.0112904147 16807.8789
125 -279.5648936135 0.180E-03 0.7528865408 0.0112912680 16879.9991
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.092735 GB ] [ VIRT MEM : 45.273407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93849.963243 s ] [ CPU TIME: 6424150.226770 s ] <<<<< ..
* Number of generators 20962804
.. >>>>> [ RES MEM : 27.092735 GB ] [ VIRT MEM : 45.273407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93850.006807 s ] [ CPU TIME: 6424150.270222 s ] <<<<< ..
* Number of selectors 20962804
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8937374207478017
Summary at N_det = 20971496
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.47392039
# PT2 -0.09097322 0.00018010
# rPT2 -0.08995749 0.00017809
#
# E+PT2 -279.56489361 0.00018010
# E+rPT2 -279.56387788 0.00017809
# ============ =============================
N_det = 20971496
N_states = 1
* State 1
< S^2 > = 4.822850675146925E-003
E = -279.473920390870
Variance = 0.752886540755999
PT norm = 0.106260378237873
PT2 = -9.097322267560821E-002
rPT2 = -8.995748856511879E-002
E+PT2 = -279.564893613546 +/- 1.800970371726305E-004
E+rPT2 = -279.563877879435 +/- 1.780862179615027E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.36629897979
Vee = 305.690798747671
Vecp = 0.000000000000000E+000
T = 279.093853376947
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0915 -279.63271608
-0.0927 -279.63947632
-0.0935 -279.64800750
-0.0946 -279.65042119
-0.0968 -279.64380390
-0.1006 -279.63983149
-0.1071 -279.63898972
=========== ===================
* Number of unique beta determinants 3446208
* Number of unique alpha determinants 3448604
.. >>>>> [ RES MEM : 32.529709 GB ] [ VIRT MEM : 53.248447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110604.997788 s ] [ CPU TIME: 7554465.892602 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41941329
* Number of threads for diagonalization 72
* Memory(Gb) 65.81056690588593
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4739191343 0.004823 0.559E-03
2 -279.4788858087 0.006058 0.560E-04
3 -279.4790306433 0.006217 0.122E-04
4 -279.4790509081 0.006271 0.582E-06
5 -279.4790537797 0.006279 0.825E-07
6 -279.4790543432 0.006280 0.229E-07
7 -279.4790544917 0.006281 0.594E-08
8 -279.4790545293 0.006282 0.138E-08
9 -279.4790545378 0.006282 0.307E-09
10 -279.4790545397 0.006282 0.634E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.070976 GB ] [ VIRT MEM : 101.244591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276018.741908 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.135151 GB ] [ VIRT MEM : 52.808048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276022.677973 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -279.4790545396579
* S^2 of state 1 0.6281545358025145E-02
* Saved determinants 41941329
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.967098 GB ] [ VIRT MEM : 45.551956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276573.225366 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41925669
.. >>>>> [ RES MEM : 29.967098 GB ] [ VIRT MEM : 45.551956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276573.319011 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41925669
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4790545396579
.. >>>>> [ RES MEM : 36.531597 GB ] [ VIRT MEM : 51.180222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276608.428768 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41925669
.. >>>>> [ RES MEM : 36.531597 GB ] [ VIRT MEM : 51.180222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276608.519066 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41925669
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42601231
* Number of fragmented tasks 10491
* Number of threads for PT2 72
* Memory (Gb) 33.08353463422507
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5674887102 0.261E-02 0.7418023127 0.0108528318 4725.1296
4 -279.5684971169 0.214E-02 0.7535754376 0.0109450879 5582.0102
5 -279.5676944279 0.177E-02 0.7426817781 0.0109051148 6547.5621
6 -279.5670573171 0.156E-02 0.7343110967 0.0108628447 7402.9812
7 -279.5670669222 0.131E-02 0.7341900235 0.0108607115 8163.2677
8 -279.5669767732 0.113E-02 0.7331703498 0.0108531047 9100.7546
9 -279.5672285750 0.103E-02 0.7342161393 0.0108990553 9795.5197
10 -279.5677623626 0.103E-02 0.7386747831 0.0109656741 10284.7241
12 -279.5674856335 0.808E-03 0.7361816424 0.0109301254 10764.6077
13 -279.5674130467 0.745E-03 0.7360774920 0.0109180091 11005.8554
14 -279.5676800960 0.794E-03 0.7386030535 0.0109481114 11544.7138
15 -279.5677374933 0.727E-03 0.7389657055 0.0109555167 11879.3978
16 -279.5677522096 0.680E-03 0.7387553167 0.0109597667 12026.4712
17 -279.5677594899 0.642E-03 0.7384976750 0.0109640090 12156.8057
18 -279.5676995360 0.608E-03 0.7377321888 0.0109595633 12591.5691
19 -279.5675094119 0.606E-03 0.7367727453 0.0109261792 13179.2530
20 -279.5676687644 0.582E-03 0.7389246945 0.0109352285 13821.1360
21 -279.5675742604 0.561E-03 0.7375373232 0.0109314549 14178.5540
23 -279.5678384233 0.536E-03 0.7405842457 0.0109548588 14480.9148
24 -279.5676955358 0.533E-03 0.7387853460 0.0109439382 14545.7877
25 -279.5677154106 0.512E-03 0.7388981558 0.0109469479 14729.0934
26 -279.5677356527 0.492E-03 0.7394233721 0.0109456227 15249.7187
27 -279.5676531514 0.478E-03 0.7384483412 0.0109382259 15458.2461
28 -279.5677232708 0.466E-03 0.7388559723 0.0109487399 15947.9363
29 -279.5677593909 0.451E-03 0.7392257170 0.0109527008 16504.1427
30 -279.5676034123 0.463E-03 0.7375242550 0.0109372870 16898.8091
31 -279.5675265853 0.452E-03 0.7367205573 0.0109287964 17101.7826
32 -279.5674244511 0.450E-03 0.7354560038 0.0109211508 17669.1706
33 -279.5674126914 0.436E-03 0.7349593079 0.0109240957 17840.0179
34 -279.5674546004 0.431E-03 0.7352121339 0.0109308314 18396.1670
35 -279.5673863678 0.424E-03 0.7343750623 0.0109255863 18688.6547
36 -279.5673471817 0.414E-03 0.7338922313 0.0109227016 18846.7468
37 -279.5673047193 0.414E-03 0.7331951963 0.0109218651 19352.1504
38 -279.5672582940 0.406E-03 0.7326222167 0.0109180243 19354.1199
40 -279.5674816549 0.406E-03 0.7348278119 0.0109419421 19502.6896
41 -279.5674355358 0.399E-03 0.7343930465 0.0109363952 19970.7338
42 -279.5674426075 0.389E-03 0.7343807443 0.0109382851 20235.8228
43 -279.5674366220 0.380E-03 0.7343588784 0.0109369970 20648.6101
44 -279.5674149059 0.388E-03 0.7338638533 0.0109379706 21060.2047
45 -279.5673743356 0.381E-03 0.7333459881 0.0109354336 21160.6459
46 -279.5672961321 0.381E-03 0.7326347988 0.0109263181 21457.3677
47 -279.5672966249 0.374E-03 0.7328091497 0.0109252594 21472.1697
48 -279.5672698465 0.367E-03 0.7324814768 0.0109225468 21913.8197
49 -279.5671791357 0.353E-03 0.7315190725 0.0109142896 21956.8920
50 -279.5672025778 0.346E-03 0.7319522905 0.0109136633 22060.8590
51 -279.5672108505 0.340E-03 0.7320723306 0.0109142415 22602.5937
53 -279.5671487311 0.329E-03 0.7315216173 0.0109070802 22856.2648
55 -279.5671934227 0.318E-03 0.7319116482 0.0109126050 22913.7403
56 -279.5671781787 0.309E-03 0.7317113918 0.0109114920 23292.1747
59 -279.5671457304 0.298E-03 0.7312423288 0.0109095494 23461.0377
60 -279.5671996699 0.298E-03 0.7317895407 0.0109147707 23607.6817
61 -279.5672102730 0.294E-03 0.7319504819 0.0109150707 23631.0989
62 -279.5672206741 0.289E-03 0.7321317125 0.0109154076 23756.5178
63 -279.5672418214 0.285E-03 0.7324105804 0.0109165587 23940.0894
64 -279.5672533233 0.281E-03 0.7325598992 0.0109174619 24200.6728
65 -279.5672235885 0.278E-03 0.7323218869 0.0109138914 24278.4872
68 -279.5671939067 0.280E-03 0.7319769113 0.0109111710 24331.1739
69 -279.5672257179 0.277E-03 0.7322876350 0.0109149948 24547.4659
71 -279.5671894327 0.272E-03 0.7318116075 0.0109131167 24707.3547
72 -279.5671679716 0.262E-03 0.7316190186 0.0109105011 24745.8710
73 -279.5671911521 0.259E-03 0.7319676111 0.0109116956 24903.0360
74 -279.5671861642 0.255E-03 0.7318547770 0.0109120582 25077.0526
75 -279.5671818628 0.252E-03 0.7318083460 0.0109113396 25122.4487
76 -279.5671805880 0.249E-03 0.7318175176 0.0109106824 25180.5740
77 -279.5670988839 0.241E-03 0.7309230522 0.0109033223 25408.2567
78 -279.5670904707 0.238E-03 0.7308940991 0.0109013513 25515.8089
80 -279.5670817112 0.233E-03 0.7308034580 0.0109006152 25714.7057
81 -279.5670764425 0.230E-03 0.7307120327 0.0109003436 25789.8058
82 -279.5670664527 0.227E-03 0.7306248991 0.0108993701 25920.9377
83 -279.5670905594 0.226E-03 0.7309158318 0.0109012259 25934.2920
84 -279.5671110141 0.220E-03 0.7313210047 0.0108998262 26089.2375
85 -279.5671123090 0.217E-03 0.7313695717 0.0108994540 26183.8811
86 -279.5671217820 0.215E-03 0.7313977638 0.0109011810 26383.0001
87 -279.5671136542 0.213E-03 0.7312504039 0.0109011117 26527.6512
89 -279.5670971035 0.208E-03 0.7310283661 0.0108998991 26655.4031
91 -279.5670453501 0.206E-03 0.7303769604 0.0108963176 26910.5584
92 -279.5670280315 0.204E-03 0.7301488790 0.0108951575 26971.6833
93 -279.5669956002 0.204E-03 0.7297828899 0.0108922198 27164.8899
96 -279.5669474210 0.200E-03 0.7292448043 0.0108881780 27237.0236
97 -279.5669863498 0.202E-03 0.7296599815 0.0108920160 27397.1297
98 -279.5669831295 0.203E-03 0.7295958448 0.0108922688 27450.8091
100 -279.5670076002 0.200E-03 0.7297742951 0.0108953187 27531.2997
101 -279.5670182823 0.198E-03 0.7299289480 0.0108958466 27670.5401
103 -279.5670269876 0.195E-03 0.7300877233 0.0108962439 27779.3818
104 -279.5670250869 0.193E-03 0.7301186757 0.0108952163 27972.6520
105 -279.5670559628 0.191E-03 0.7304580959 0.0108979986 28147.1727
107 -279.5670234138 0.191E-03 0.7301687505 0.0108942158 28170.6621
108 -279.5670314406 0.189E-03 0.7302127754 0.0108954725 28221.8871
109 -279.5670096808 0.189E-03 0.7300004605 0.0108930836 28346.3187
110 -279.5669957622 0.187E-03 0.7298496187 0.0108918934 28441.6878
111 -279.5670065903 0.186E-03 0.7299776111 0.0108927725 28618.6956
113 -279.5669924640 0.187E-03 0.7295935623 0.0108947922 28758.5650
114 -279.5669650756 0.188E-03 0.7292944577 0.0108920841 28879.6898
115 -279.5669963126 0.189E-03 0.7296619187 0.0108946556 29007.0481
118 -279.5669516967 0.186E-03 0.7291687874 0.0108909419 29100.4647
119 -279.5669456165 0.185E-03 0.7291034173 0.0108904675 29135.0568
120 -279.5669542686 0.183E-03 0.7292443221 0.0108907920 29290.2877
122 -279.5669425152 0.183E-03 0.7291547691 0.0108894892 29406.9360
123 -279.5669352900 0.180E-03 0.7291036005 0.0108884414 29574.5505
124 -279.5669741844 0.183E-03 0.7295638996 0.0108918228 29762.6659
125 -279.5669904889 0.182E-03 0.7296595452 0.0108942128 29948.6217
126 -279.5670084149 0.182E-03 0.7299039698 0.0108952166 30075.5589
128 -279.5670052014 0.179E-03 0.7299103512 0.0108944963 30246.1007
129 -279.5670110233 0.178E-03 0.7299716995 0.0108949750 30285.2357
131 -279.5670187784 0.177E-03 0.7300533432 0.0108957012 30394.0365
132 -279.5670020377 0.176E-03 0.7298730266 0.0108940405 30425.0938
134 -279.5670298712 0.175E-03 0.7301161580 0.0108974833 30608.0970
135 -279.5670116663 0.174E-03 0.7299344856 0.0108955219 30723.6663
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 35.989262 GB ] [ VIRT MEM : 50.237637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307490.852858 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41925669
.. >>>>> [ RES MEM : 35.989262 GB ] [ VIRT MEM : 50.237637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307490.944154 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41925669
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8974834976692209
Summary at N_det = 41941329
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.47905454
# PT2 -0.08795850 0.00017315
# rPT2 -0.08701043 0.00017128
#
# E+PT2 -279.56701304 0.00017315
# E+rPT2 -279.56606497 0.00017128
# ============ =============================
N_det = 41941329
N_states = 1
* State 1
< S^2 > = 6.281545358025145E-003
E = -279.479054539658
Variance = 0.729922301080401
PT norm = 0.104384341473624
PT2 = -8.795850149723880E-002
rPT2 = -8.701042797823688E-002
E+PT2 = -279.567013041155 +/- 1.731482936214050E-004
E+rPT2 = -279.566064967636 +/- 1.712819895206243E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.36912791947
Vee = 305.679018876847
Vecp = 0.000000000000000E+000
T = 279.103328038664
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0900 -279.63063761
-0.0915 -279.63124440
-0.0927 -279.63407728
-0.0935 -279.63866941
-0.0946 -279.64154409
-0.0968 -279.64024131
-0.1006 -279.63881684
=========== ===================
* Number of unique beta determinants 5292278
* Number of unique alpha determinants 5318491
.. >>>>> [ RES MEM : 49.363152 GB ] [ VIRT MEM : 65.341103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 379288.497881 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83872138
* Number of threads for diagonalization 72
* Memory(Gb) 126.9432825297117
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4790361656 0.006289 0.103E-02
2 -279.4881751479 0.008062 0.165E-03
3 -279.4885084920 0.008374 0.271E-04
4 -279.4885640173 0.008510 0.159E-05
5 -279.4885725208 0.008534 0.292E-06
6 -279.4885745239 0.008540 0.885E-07
7 -279.4885751023 0.008544 0.231E-07
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