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Ec/pyridine/cc-pvdz/pyridine.fci.out

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update output and new calculation pyridine and pyrimidine
2020-11-08 12:08:44 +01:00
Date: 07/11/2020 16:36:44
===============
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 : pyridine
Task server running : tcp://172.28.1.106:41279
* mo_num 109
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037713 s ] [ CPU TIME: 2.530523 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084659 s ] [ CPU TIME: 5.621472 s ] <<<<< ..
* N_int 2
MO map initialized: 17973010
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088295 s ] [ CPU TIME: 5.865708 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090063 s ] [ CPU TIME: 5.985276 s ] <<<<< ..
AO map initialized : 22247785
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011486 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096950 s ] [ CPU TIME: 6.436818 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011524 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100436 s ] [ CPU TIME: 6.670958 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011562 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105566 s ] [ CPU TIME: 6.992442 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011608 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109843 s ] [ CPU TIME: 7.257997 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011787 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114649 s ] [ CPU TIME: 7.586707 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011787 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115879 s ] [ CPU TIME: 7.673079 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012741 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.354415 s ] [ CPU TIME: 18.952512 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013420 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.500895 s ] [ CPU TIME: 26.580844 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013443 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.504205 s ] [ CPU TIME: 26.812298 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013454 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.507007 s ] [ CPU TIME: 27.009641 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 137.213602066040 MB
Number of AO integrals : 11653582
cpu time : 420.697365000000 s
wall time : 6.82285118103027 s ( x 61.6600529364724 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.149376 GB ] [ VIRT MEM : 5.215931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.967910 s ] [ CPU TIME: 428.863924 s ] <<<<< ..
Buffers : 44.88361 MB / core
58.26087 % in 3.32944488525391 s 57.1494293212891 MB
83.47826 % in 5.42799186706543 s 182.292957305908 MB
Molecular integrals provided:
Size of MO map 182.344837188721 MB
Number of MO integrals: 9535146
cpu time : 384.275697000000 s
wall time : 6.46111798286438 s ( x 59.4751091094673 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.806847 GB ] [ VIRT MEM : 5.941025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.423552 s ] [ CPU TIME: 814.308869 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.806847 GB ] [ VIRT MEM : 5.941025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.457523 s ] [ CPU TIME: 816.715798 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.806847 GB ] [ VIRT MEM : 5.941025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.495175 s ] [ CPU TIME: 819.383038 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.806847 GB ] [ VIRT MEM : 5.941025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.495970 s ] [ CPU TIME: 819.440551 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.809822 GB ] [ VIRT MEM : 5.944012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.513930 s ] [ CPU TIME: 820.718097 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.809975 GB ] [ VIRT MEM : 5.944012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.543108 s ] [ CPU TIME: 822.764799 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.809975 GB ] [ VIRT MEM : 5.944012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.543919 s ] [ CPU TIME: 822.822863 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.810207 GB ] [ VIRT MEM : 5.946999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.545029 s ] [ CPU TIME: 822.896319 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.817677 GB ] [ VIRT MEM : 5.958729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.547229 s ] [ CPU TIME: 823.043919 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.817677 GB ] [ VIRT MEM : 5.958729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.548015 s ] [ CPU TIME: 823.100308 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.817677 GB ] [ VIRT MEM : 5.958729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.569603 s ] [ CPU TIME: 824.630027 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.817677 GB ] [ VIRT MEM : 5.958729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.570399 s ] [ CPU TIME: 824.686845 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.975670 GB ] [ VIRT MEM : 7.853268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.322477 s ] [ CPU TIME: 869.412975 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.975670 GB ] [ VIRT MEM : 7.853268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.324687 s ] [ CPU TIME: 869.469165 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.978161 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.359203 s ] [ CPU TIME: 871.525194 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.978161 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.360332 s ] [ CPU TIME: 871.603699 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.979282 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.367623 s ] [ CPU TIME: 872.013426 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.979282 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.373700 s ] [ CPU TIME: 872.432110 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.380378 s ] [ CPU TIME: 872.896583 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.381189 s ] [ CPU TIME: 872.952511 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.400533 s ] [ CPU TIME: 874.284285 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.401368 s ] [ CPU TIME: 874.341697 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.401727 s ] [ CPU TIME: 874.366659 s ] <<<<< ..
* Nuclear repulsion energy 206.5219773518949
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.417326 s ] [ CPU TIME: 875.446849 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.424260 s ] [ CPU TIME: 875.930839 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.425078 s ] [ CPU TIME: 875.988256 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.438749 s ] [ CPU TIME: 876.942088 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.985882 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.459159 s ] [ CPU TIME: 878.358628 s ] <<<<< ..
* Energy of state 1 -246.7151847074167
* 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 : 1.986553 GB ] [ VIRT MEM : 7.924240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.507430 s ] [ CPU TIME: 881.691279 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.986553 GB ] [ VIRT MEM : 7.924240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.508310 s ] [ CPU TIME: 881.752664 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.986919 GB ] [ VIRT MEM : 7.931137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.509852 s ] [ CPU TIME: 881.860118 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.986919 GB ] [ VIRT MEM : 7.931137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.510285 s ] [ CPU TIME: 881.890222 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.986919 GB ] [ VIRT MEM : 7.931137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.510662 s ] [ CPU TIME: 881.916927 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7151847074167
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 103
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.990524 GB ] [ VIRT MEM : 7.938873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.555947 s ] [ CPU TIME: 884.472538 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.990547 GB ] [ VIRT MEM : 7.938873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.348335 s ] [ CPU TIME: 897.973454 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.990738 GB ] [ VIRT MEM : 7.938873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.354413 s ] [ CPU TIME: 898.391462 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.990788 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.584525 s ] [ CPU TIME: 914.647218 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4146988772138964E-11
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.71518471
# PT2 -0.99332020 0.00000000
# rPT2 -0.65794345 0.00000000
#
# E+PT2 -247.70850490 0.00000000
# E+rPT2 -247.37312816 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.715184707417
Variance = 2.58524897922941
PT norm = 0.713957216714610
PT2 = -0.993320195479609
rPT2 = -0.657943451315435
E+PT2 = -247.708504902896 +/- 0.000000000000000E+000
E+rPT2 = -247.373128158732 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.990788 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.586962 s ] [ CPU TIME: 914.819579 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 = 206.521977351895
Ven = -988.248494625866
Vee = 288.527924595385
Vecp = 0.000000000000000E+000
T = 246.483407971169
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.991009 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.619188 s ] [ CPU TIME: 917.087969 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.991009 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.622478 s ] [ CPU TIME: 917.311822 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.991009 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.625939 s ] [ CPU TIME: 917.546869 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.991245 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.651690 s ] [ CPU TIME: 919.331055 s ] <<<<< ..
* Energy of state 1 -246.7413166074906
* S^2 of state 1 0.2934271202460425E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.704099 s ] [ CPU TIME: 922.994914 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.704489 s ] [ CPU TIME: 923.022738 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7413166074906
.. >>>>> [ RES MEM : 1.995441 GB ] [ VIRT MEM : 7.941868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.711654 s ] [ CPU TIME: 923.529635 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.995441 GB ] [ VIRT MEM : 7.941868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.712029 s ] [ CPU TIME: 923.556705 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) 0.6464452855288983E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -247.6688455048 0.00 2.5441397944 0.4179705138 0.5289
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.997940 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.258718 s ] [ CPU TIME: 939.515040 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.997940 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.259104 s ] [ CPU TIME: 939.542872 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 0.3841479436394073E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.74131661
# PT2 -0.92752890 0.00000000
# rPT2 -0.65412425 0.00000000
#
# E+PT2 -247.66884550 0.00000000
# E+rPT2 -247.39544086 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.934271202460425E-002
E = -246.741316607491
Variance = 2.54413979436925
PT norm = 0.646506391159979
PT2 = -0.927528897267340
rPT2 = -0.654124248870782
E+PT2 = -247.668845504758 +/- 0.000000000000000E+000
E+rPT2 = -247.395440856361 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.195608640722
Vee = 288.438007441601
Vecp = 0.000000000000000E+000
T = 246.494307239735
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6579 -251.21699177
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.998081 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.303313 s ] [ CPU TIME: 942.621162 s ] <<<<< ..
* Energy of state 1 -246.7528366686557
* S^2 of state 1 0.1266419459822843E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.998253 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.360782 s ] [ CPU TIME: 946.671038 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.998253 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.361190 s ] [ CPU TIME: 946.699962 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7528366686557
.. >>>>> [ RES MEM : 1.998253 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.365713 s ] [ CPU TIME: 947.020314 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.998253 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.366109 s ] [ CPU TIME: 947.048802 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) 0.6518604978919029E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -247.6543131010 0.00 2.5237852555 0.3878842087 0.4868
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.998604 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.872257 s ] [ CPU TIME: 964.379371 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.998604 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.872654 s ] [ CPU TIME: 964.406302 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 0.5479160595294261E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.75283667
# PT2 -0.90147643 0.00000000
# rPT2 -0.64953288 0.00000000
#
# E+PT2 -247.65431310 0.00000000
# E+rPT2 -247.40236955 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.266419459822843E-002
E = -246.752836668656
Variance = 2.52378525548532
PT norm = 0.622803507322085
PT2 = -0.901476432360446
rPT2 = -0.649532883714849
E+PT2 = -247.654313101016 +/- 0.000000000000000E+000
E+rPT2 = -247.402369552371 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.173635757922
Vee = 288.397194805287
Vecp = 0.000000000000000E+000
T = 246.501626932084
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6541 -248.38256079
-0.6579 -249.62077285
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.998646 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.915649 s ] [ CPU TIME: 967.253283 s ] <<<<< ..
* Energy of state 1 -246.7646293130861
* S^2 of state 1 0.1729445489996534E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.998741 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.250523 s ] [ CPU TIME: 982.515041 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.998741 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.250918 s ] [ CPU TIME: 982.543845 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7646293130861
.. >>>>> [ RES MEM : 1.998741 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.255366 s ] [ CPU TIME: 982.862633 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.998741 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.255756 s ] [ CPU TIME: 982.890941 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) 0.6626909226179123E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -247.6409207915 0.00 2.5003572800 0.3651157904 0.5235
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.998978 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.796672 s ] [ CPU TIME: 1004.228933 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.998978 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.797062 s ] [ CPU TIME: 1004.254751 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 0.7151768614482379E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.76462931
# PT2 -0.87629148 0.00000000
# rPT2 -0.64191733 0.00000000
#
# E+PT2 -247.64092079 0.00000000
# E+rPT2 -247.40654664 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.729445489996534E-002
E = -246.764629313086
Variance = 2.50035728003271
PT norm = 0.604248119883410
PT2 = -0.876291478421710
rPT2 = -0.641917326424076
E+PT2 = -247.640920791508 +/- 0.000000000000000E+000
E+rPT2 = -247.406546639510 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.144674550988
Vee = 288.349346152954
Vecp = 0.000000000000000E+000
T = 246.508721733052
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6495 -247.75863441
-0.6541 -247.96781671
-0.6579 -248.61100327
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.999645 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.841019 s ] [ CPU TIME: 1007.209187 s ] <<<<< ..
* Energy of state 1 -246.7747853891881
* S^2 of state 1 0.5761519456264405E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* 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 : 1.999706 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.895142 s ] [ CPU TIME: 1010.968429 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.999706 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.895540 s ] [ CPU TIME: 1010.996707 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7747853891881
.. >>>>> [ RES MEM : 1.999706 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.900022 s ] [ CPU TIME: 1011.313778 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.999706 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.900380 s ] [ CPU TIME: 1011.339112 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) 0.6843517720699310E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -247.6319309022 0.00 2.4775110149 0.3505884931 0.6816
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.000034 GB ] [ VIRT MEM : 7.944279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.598874 s ] [ CPU TIME: 1045.874206 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.000034 GB ] [ VIRT MEM : 7.944279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.599269 s ] [ CPU TIME: 1045.900078 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 0.8584943637567045E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.77478539
# PT2 -0.85714551 0.00000000
# rPT2 -0.63464595 0.00000000
#
# E+PT2 -247.63193090 0.00000000
# E+rPT2 -247.40943134 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 5.761519456264405E-003
E = -246.774785389188
Variance = 2.47751101486911
PT norm = 0.592105136868621
PT2 = -0.857145513027201
rPT2 = -0.634645946861178
E+PT2 = -247.631930902215 +/- 0.000000000000000E+000
E+rPT2 = -247.409431336049 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.224723461563
Vee = 288.382643398414
Vecp = 0.000000000000000E+000
T = 246.545317322066
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6419 -247.66120763
-0.6495 -247.71104608
-0.6541 -247.84066271
-0.6579 -248.24418318
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.000916 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.657237 s ] [ CPU TIME: 1049.800293 s ] <<<<< ..
* Energy of state 1 -246.7845119938630
* S^2 of state 1 0.8455887170089332E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 41
* Number of unique alpha determinants 41
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.001080 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.711101 s ] [ CPU TIME: 1053.500908 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.001080 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.711509 s ] [ CPU TIME: 1053.529604 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7845119938630
.. >>>>> [ RES MEM : 2.001080 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.715982 s ] [ CPU TIME: 1053.841460 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.001080 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.716372 s ] [ CPU TIME: 1053.868798 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) 0.7276734709739685E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
70 -247.6105187074 0.877E-02 2.4531077756 0.3291823652 1.0002
78 -247.6229289040 0.00 2.4526815455 0.3377533111 1.2028
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.001614 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.935838 s ] [ CPU TIME: 1125.686590 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.001614 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.936234 s ] [ CPU TIME: 1125.713656 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 0.9959924735490464E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.78451199
# PT2 -0.83841691 0.00000000
# rPT2 -0.62673507 0.00000000
#
# E+PT2 -247.62292890 0.00000000
# E+rPT2 -247.41124706 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 8.455887170089332E-003
E = -246.784511993863
Variance = 2.45268154551090
PT norm = 0.581165476515553
PT2 = -0.838416910163567
rPT2 = -0.626735066331625
E+PT2 = -247.622928904027 +/- 0.000000000000000E+000
E+rPT2 = -247.411247060195 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.266588808975
Vee = 288.392568699783
Vecp = 0.000000000000000E+000
T = 246.567530763434
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6346 -247.55509679
-0.6419 -247.60475219
-0.6495 -247.65594150
-0.6541 -247.75097854
-0.6579 -248.03143500
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.002369 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.986802 s ] [ CPU TIME: 1129.117142 s ] <<<<< ..
* Energy of state 1 -246.7976975171078
* S^2 of state 1 0.1314785020816151E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 68
* Number of unique alpha determinants 68
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.002426 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.045520 s ] [ CPU TIME: 1133.159299 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.002426 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.045908 s ] [ CPU TIME: 1133.187294 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7976975171078
.. >>>>> [ RES MEM : 2.002426 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.050644 s ] [ CPU TIME: 1133.522393 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.002426 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.051025 s ] [ CPU TIME: 1133.549782 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) 0.8143168687820435E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -247.5345084568 0.962E-01 2.4092605276 0.2727966365 1.0240
156 -247.6130735867 0.00 2.4230179339 0.3217387926 1.7534
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.003193 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.840791 s ] [ CPU TIME: 1247.968568 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.003193 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.841180 s ] [ CPU TIME: 1247.994613 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 0.1179749904193342
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.79769752
# PT2 -0.81537607 0.00000000
# rPT2 -0.61689653 0.00000000
#
# E+PT2 -247.61307359 0.00000000
# E+rPT2 -247.41459404 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.314785020816151E-002
E = -246.797697517108
Variance = 2.42301793393765
PT norm = 0.567220232907006
PT2 = -0.815376069626407
rPT2 = -0.616896526136383
E+PT2 = -247.613073586734 +/- 0.000000000000000E+000
E+rPT2 = -247.414594043244 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.284102692175
Vee = 288.381792256720
Vecp = 0.000000000000000E+000
T = 246.582635566452
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6267 -247.62445670
-0.6346 -247.59510118
-0.6419 -247.60742292
-0.6495 -247.63735329
-0.6541 -247.70268384
-0.6579 -247.89908539
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.949410 s ] [ CPU TIME: 1255.544252 s ] <<<<< ..
* Energy of state 1 -246.8176362987997
* S^2 of state 1 0.2047172265513489E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 129
* Number of unique alpha determinants 128
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.366418 s ] [ CPU TIME: 1272.475745 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.366802 s ] [ CPU TIME: 1272.503339 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8176362987997
.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.371836 s ] [ CPU TIME: 1272.859228 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.372236 s ] [ CPU TIME: 1272.887595 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) 0.9876036643981933E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.4395141357 0.193 2.3633726106 0.2173195127 1.1907
211 -247.5977598172 0.343E-02 2.3726242033 0.2993409665 2.2202
313 -247.5997257126 0.00 2.3750463279 0.3001023268 3.0914
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.011063 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.481500 s ] [ CPU TIME: 1481.730555 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.011063 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.481879 s ] [ CPU TIME: 1481.756101 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 0.1455254551519939
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.81763630
# PT2 -0.78208941 0.00000000
# rPT2 -0.60155989 0.00000000
#
# E+PT2 -247.59972571 0.00000000
# E+rPT2 -247.41919619 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.047172265513489E-002
E = -246.817636298800
Variance = 2.37504632790240
PT norm = 0.547815960699233
PT2 = -0.782089413811854
rPT2 = -0.601559890857788
E+PT2 = -247.599725712612 +/- 0.000000000000000E+000
E+rPT2 = -247.419196189658 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.275321351079
Vee = 288.342864556191
Vecp = 0.000000000000000E+000
T = 246.592843144193
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6169 -247.59970949
-0.6267 -247.60837862
-0.6346 -247.59992998
-0.6419 -247.60503283
-0.6495 -247.62248909
-0.6541 -247.66477901
-0.6579 -247.79509753
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.725438 s ] [ CPU TIME: 1498.882249 s ] <<<<< ..
* Energy of state 1 -246.8439921455791
* S^2 of state 1 0.2733517344770450E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 206
* Number of unique alpha determinants 207
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.918112 s ] [ CPU TIME: 1512.003899 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.918499 s ] [ CPU TIME: 1512.031912 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8439921455791
.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.923536 s ] [ CPU TIME: 1512.393194 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.923881 s ] [ CPU TIME: 1512.419198 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) 0.1334177255630493E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.4330157810 0.180 2.2054519459 0.2002622622 1.7480
224 -247.5829472857 0.385E-02 2.3082380259 0.2738870456 2.7812
355 -247.5830093985 0.304E-02 2.3118314011 0.2734261939 3.8128
495 -247.5846677120 0.244E-02 2.3139454274 0.2742706153 4.8139
626 -247.5855463362 0.211E-02 2.3177786122 0.2744047034 5.8561
630 -247.5867746420 0.00 2.3183925584 0.2752045111 5.9419
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.020012 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.894916 s ] [ CPU TIME: 1924.433653 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.020012 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.895307 s ] [ CPU TIME: 1924.458091 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 0.1810902826360528
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.84399215
# PT2 -0.74278250 0.00000000
# rPT2 -0.58248108 0.00000000
#
# E+PT2 -247.58677464 0.00000000
# E+rPT2 -247.42647322 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.733517344770450E-002
E = -246.843992145579
Variance = 2.31839255835625
PT norm = 0.524599381558168
PT2 = -0.742782496462041
rPT2 = -0.582481076547582
E+PT2 = -247.586774642041 +/- 0.000000000000000E+000
E+rPT2 = -247.426473222127 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.354173068291
Vee = 288.357352290535
Vecp = 0.000000000000000E+000
T = 246.630851280282
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6016 -247.64864288
-0.6169 -247.62816871
-0.6267 -247.62482921
-0.6346 -247.61712546
-0.6419 -247.61699691
-0.6495 -247.62531210
-0.6541 -247.65109412
=========== ===================
* Number of unique alpha determinants 370
* Number of unique beta determinants 371
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.941411 s ] [ CPU TIME: 1927.520444 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.942376 s ] [ CPU TIME: 1927.587768 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.943639 s ] [ CPU TIME: 1927.675311 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.944378 s ] [ CPU TIME: 1927.726702 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.944728 s ] [ CPU TIME: 1927.751332 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) 0.2918109297752380E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -246.8441035374 0.027505 0.188E-01
2 -246.8774942960 0.031096 0.184E-02
3 -246.8779159094 0.030315 0.565E-04
4 -246.8779702116 0.030678 0.191E-05
5 -246.8779727186 0.030630 0.846E-07
6 -246.8779728126 0.030613 0.431E-08
7 -246.8779728175 0.030612 0.118E-09
8 -246.8779728176 0.030612 0.199E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.021603 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.031301 s ] [ CPU TIME: 1933.858546 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.021603 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.032042 s ] [ CPU TIME: 1933.911593 s ] <<<<< ..
* Energy of state 1 -246.8779728176204
* S^2 of state 1 0.3061190242987220E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.021820 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.273096 s ] [ CPU TIME: 1950.199583 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.021820 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.273492 s ] [ CPU TIME: 1950.228177 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8779728176204
.. >>>>> [ RES MEM : 2.021820 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.284783 s ] [ CPU TIME: 1951.035820 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.021820 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.285173 s ] [ CPU TIME: 1951.063592 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2027482390403747E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5721861585 0.394E-03 2.2446750118 0.2462028354 2.7440
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.019928 GB ] [ VIRT MEM : 8.123844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.666045 s ] [ CPU TIME: 2177.349844 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.019928 GB ] [ VIRT MEM : 8.123844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.666449 s ] [ CPU TIME: 2177.375924 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2261224026021598
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.87797282
# PT2 -0.69429693 0.00023009
# rPT2 -0.55712336 0.00018463
#
# E+PT2 -247.57226975 0.00023009
# E+rPT2 -247.43509617 0.00018463
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.061190242987220E-002
E = -246.877972817620
Variance = 2.24493962628555
PT norm = 0.496203187947611
PT2 = -0.694296932632151
rPT2 = -0.557123355146349
E+PT2 = -247.572269750253 +/- 2.300880414181732E-004
E+rPT2 = -247.435096172767 +/- 1.846291054865719E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.441290664276
Vee = 288.360315504539
Vecp = 0.000000000000000E+000
T = 246.681024990222
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5825 -247.62454723
-0.6016 -247.63404198
-0.6169 -247.62854311
-0.6267 -247.62671043
-0.6346 -247.62213090
-0.6419 -247.62140310
-0.6495 -247.62585903
=========== ===================
* Number of unique alpha determinants 643
* Number of unique beta determinants 643
.. >>>>> [ RES MEM : 2.020065 GB ] [ VIRT MEM : 8.123844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.722108 s ] [ CPU TIME: 2181.041917 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) 0.5419179797172546E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -246.8780040122 0.030623 0.215E-01
2 -246.9213946041 0.038168 0.179E-02
3 -246.9219041484 0.037347 0.601E-04
4 -246.9219668080 0.037905 0.173E-05
5 -246.9219693016 0.037896 0.927E-07
6 -246.9219694050 0.037883 0.457E-08
7 -246.9219694106 0.037882 0.160E-09
8 -246.9219694108 0.037882 0.324E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.023697 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.783591 s ] [ CPU TIME: 2185.363942 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.023697 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.783990 s ] [ CPU TIME: 2185.392683 s ] <<<<< ..
* Energy of state 1 -246.9219694107895
* S^2 of state 1 0.3788158436995692E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.023888 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.894004 s ] [ CPU TIME: 2191.414260 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.023888 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.894380 s ] [ CPU TIME: 2191.440961 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 70
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9219694107895
.. >>>>> [ RES MEM : 2.023888 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.903849 s ] [ CPU TIME: 2192.109335 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.023888 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.904246 s ] [ CPU TIME: 2192.137502 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) 0.3413824439048767E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5565295391 0.113E-02 2.1428932875 0.2139055191 4.7552
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.038105 GB ] [ VIRT MEM : 8.152370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.439437 s ] [ CPU TIME: 2560.275557 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.038105 GB ] [ VIRT MEM : 8.152370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.439857 s ] [ CPU TIME: 2560.303211 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 0.2835324957898401
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.92196941
# PT2 -0.63425928 0.00049763
# rPT2 -0.52253101 0.00040997
#
# E+PT2 -247.55622869 0.00049763
# E+rPT2 -247.44450042 0.00040997
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.788158436995692E-002
E = -246.921969410790
Variance = 2.14145851672983
PT norm = 0.462408186389739
PT2 = -0.634259281440081
rPT2 = -0.522531006273407
E+PT2 = -247.556228692230 +/- 4.976268860074329E-004
E+rPT2 = -247.444500417063 +/- 4.099671618581287E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.451889151435
Vee = 288.295356239548
Vecp = 0.000000000000000E+000
T = 246.712586149202
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5571 -247.58655522
-0.5825 -247.60102037
-0.6016 -247.61177193
-0.6169 -247.61365108
-0.6267 -247.61489720
-0.6346 -247.61367267
-0.6419 -247.61408929
=========== ===================
* Number of unique alpha determinants 1142
* Number of unique beta determinants 1143
.. >>>>> [ RES MEM : 2.038372 GB ] [ VIRT MEM : 8.152370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.501994 s ] [ CPU TIME: 2564.424038 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) 0.1029133796691895E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -246.9220414714 0.037917 0.242E-01
2 -246.9766962228 0.042246 0.196E-02
3 -246.9773384235 0.041124 0.481E-04
4 -246.9774010504 0.041580 0.185E-05
5 -246.9774038908 0.041586 0.927E-07
6 -246.9774040275 0.041577 0.387E-08
7 -246.9774040325 0.041577 0.151E-09
8 -246.9774040328 0.041577 0.468E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.044338 GB ] [ VIRT MEM : 8.152370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.592330 s ] [ CPU TIME: 2570.757150 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.043087 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.592944 s ] [ CPU TIME: 2570.801116 s ] <<<<< ..
* Energy of state 1 -246.9774040327605
* S^2 of state 1 0.4157716436472145E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.043087 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.764228 s ] [ CPU TIME: 2579.289012 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.043087 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.764623 s ] [ CPU TIME: 2579.317756 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 86
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9774040327605
.. >>>>> [ RES MEM : 2.044144 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.773334 s ] [ CPU TIME: 2579.941848 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.044144 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.773721 s ] [ CPU TIME: 2579.969937 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 86
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6186460852622986E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5437482315 0.122E-02 2.0102006440 0.1803557222 8.7462
13 -247.5427240125 0.250E-03 2.0088533290 0.1799019507 9.9437
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.090721 GB ] [ VIRT MEM : 8.198269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.409498 s ] [ CPU TIME: 3331.365748 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.090721 GB ] [ VIRT MEM : 8.198269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.409896 s ] [ CPU TIME: 3331.394581 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 86
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3536531409221949
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.97740403
# PT2 -0.56546314 0.00027298
# rPT2 -0.47923973 0.00023135
#
# E+PT2 -247.54286717 0.00027298
# E+rPT2 -247.45664377 0.00023135
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.157716436472145E-002
E = -246.977404032761
Variance = 2.00979113664895
PT norm = 0.424166315361447
PT2 = -0.565463139934453
rPT2 = -0.479239734405478
E+PT2 = -247.542867172695 +/- 2.729752279934376E-004
E+rPT2 = -247.456643767166 +/- 2.313511996166794E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.505685328623
Vee = 288.239511609752
Vecp = 0.000000000000000E+000
T = 246.766792334216
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5225 -247.59107215
-0.5571 -247.58925898
-0.5825 -247.59535016
-0.6016 -247.60205975
-0.6169 -247.60462027
-0.6267 -247.60639094
-0.6346 -247.60644345
=========== ===================
* Number of unique alpha determinants 1881
* Number of unique beta determinants 1879
.. >>>>> [ RES MEM : 2.091408 GB ] [ VIRT MEM : 8.198269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.564108 s ] [ CPU TIME: 3342.208774 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) 0.1926166564226151E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -246.9774262305 0.041585 0.268E-01
2 -247.0421799494 0.045835 0.180E-02
3 -247.0429222181 0.044386 0.575E-04
4 -247.0429978439 0.044769 0.209E-05
5 -247.0430006644 0.044778 0.145E-06
6 -247.0430008373 0.044778 0.596E-08
7 -247.0430008459 0.044778 0.252E-09
8 -247.0430008463 0.044779 0.776E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.104752 GB ] [ VIRT MEM : 8.207447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.750634 s ] [ CPU TIME: 3355.418520 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.102112 GB ] [ VIRT MEM : 8.202858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.751483 s ] [ CPU TIME: 3355.479068 s ] <<<<< ..
* Energy of state 1 -247.0430008462697
* S^2 of state 1 0.4477850636868562E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.102543 GB ] [ VIRT MEM : 8.202858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.195852 s ] [ CPU TIME: 3379.544229 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.102543 GB ] [ VIRT MEM : 8.202858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.196278 s ] [ CPU TIME: 3379.574597 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -247.0430008462697
.. >>>>> [ RES MEM : 2.100658 GB ] [ VIRT MEM : 8.198952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.206211 s ] [ CPU TIME: 3380.276545 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.100658 GB ] [ VIRT MEM : 8.198952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.206618 s ] [ CPU TIME: 3380.306775 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10774
* Number of fragmented tasks 534
* Number of threads for PT2 72
* Memory (Gb) 0.1173535764217377
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5322967192 0.663E-03 1.8517060102 0.1451069271 8.5998
5 -247.5327685940 0.784E-03 1.8535900525 0.1452319666 9.8927
7 -247.5327107287 0.534E-03 1.8530771277 0.1452249285 11.0790
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.236588 GB ] [ VIRT MEM : 8.327564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.572817 s ] [ CPU TIME: 4188.067016 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.236588 GB ] [ VIRT MEM : 8.327564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.573236 s ] [ CPU TIME: 4188.096616 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 0.4339485053376466
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.04300085
# PT2 -0.48970988 0.00053379
# rPT2 -0.42761022 0.00046610
#
# E+PT2 -247.53271073 0.00053379
# E+rPT2 -247.47061107 0.00046610
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.477850636868562E-002
E = -247.043000846270
Variance = 1.85307712773276
PT norm = 0.381083886405452
PT2 = -0.489709882395659
rPT2 = -0.427610218934486
E+PT2 = -247.532710728665 +/- 5.337877248369726E-004
E+rPT2 = -247.470611065204 +/- 4.660985903847108E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.469498349660
Vee = 288.121102202489
Vecp = 0.000000000000000E+000
T = 246.783417949006
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4792 -247.58629217
-0.5225 -247.58824678
-0.5571 -247.58818366
-0.5825 -247.59165481
-0.6016 -247.59601510
-0.6169 -247.59825387
-0.6267 -247.59991375
=========== ===================
* Number of unique alpha determinants 3122
* Number of unique beta determinants 3122
.. >>>>> [ RES MEM : 2.237949 GB ] [ VIRT MEM : 8.323658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.676658 s ] [ CPU TIME: 4195.337690 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) 0.3650809451937675E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.0430088333 0.044784 0.272E-01
2 -247.1163693443 0.045709 0.170E-02
3 -247.1171925363 0.044315 0.550E-04
4 -247.1172718581 0.044667 0.142E-05
5 -247.1172742429 0.044690 0.768E-07
6 -247.1172743484 0.044687 0.241E-08
7 -247.1172743525 0.044688 0.770E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.256378 GB ] [ VIRT MEM : 8.346809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.039911 s ] [ CPU TIME: 4221.425809 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.249229 GB ] [ VIRT MEM : 8.332939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.041352 s ] [ CPU TIME: 4221.529760 s ] <<<<< ..
* Energy of state 1 -247.1172743524857
* S^2 of state 1 0.4468780397090014E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.254131 GB ] [ VIRT MEM : 8.332939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.580656 s ] [ CPU TIME: 4248.953166 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.254131 GB ] [ VIRT MEM : 8.332939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.581065 s ] [ CPU TIME: 4248.983766 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -247.1172743524857
.. >>>>> [ RES MEM : 2.254139 GB ] [ VIRT MEM : 8.329033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.593206 s ] [ CPU TIME: 4249.853939 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.254139 GB ] [ VIRT MEM : 8.329033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.593603 s ] [ CPU TIME: 4249.883858 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 22050
* Number of fragmented tasks 785
* Number of threads for PT2 72
* Memory (Gb) 0.2282939016819000
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5266377758 0.821E-03 1.6633092228 0.1122267383 11.2814
6 -247.5273194476 0.601E-03 1.6676215066 0.1123553151 12.5557
9 -247.5274497527 0.631E-03 1.6676740570 0.1124210716 16.5086
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.472912 GB ] [ VIRT MEM : 8.520100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.271075 s ] [ CPU TIME: 5438.222451 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.472912 GB ] [ VIRT MEM : 8.520100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.271515 s ] [ CPU TIME: 5438.253667 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 0.5215785700929023
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.11727435
# PT2 -0.41029369 0.00057536
# rPT2 -0.36881941 0.00051720
#
# E+PT2 -247.52756804 0.00057536
# E+rPT2 -247.48609377 0.00051720
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.468780397090014E-002
E = -247.117274352486
Variance = 1.66850930252821
PT norm = 0.335337810894615
PT2 = -0.410293691727212
rPT2 = -0.368819414708293
E+PT2 = -247.527568044213 +/- 5.753631290391435E-004
E+rPT2 = -247.486093767194 +/- 5.172029128784062E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.431726560186
Vee = 287.989484353329
Vecp = 0.000000000000000E+000
T = 246.802990502476
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4276 -247.58322326
-0.4792 -247.58449387
-0.5225 -247.58599192
-0.5571 -247.58644945
-0.5825 -247.58873410
-0.6016 -247.59171210
-0.6169 -247.59351154
=========== ===================
* Number of unique alpha determinants 5456
* Number of unique beta determinants 5455
.. >>>>> [ RES MEM : 2.474773 GB ] [ VIRT MEM : 8.520100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.477821 s ] [ CPU TIME: 5452.936252 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) 0.7056373730301857E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.1172927230 0.044689 0.262E-01
2 -247.1962517441 0.041524 0.153E-02
3 -247.1971231620 0.040091 0.520E-04
4 -247.1972064516 0.040269 0.108E-05
5 -247.1972085771 0.040262 0.566E-07
6 -247.1972086653 0.040256 0.249E-08
7 -247.1972086694 0.040257 0.999E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.508999 GB ] [ VIRT MEM : 8.564106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.524375 s ] [ CPU TIME: 5528.100195 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.494415 GB ] [ VIRT MEM : 8.536266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.526735 s ] [ CPU TIME: 5528.270060 s ] <<<<< ..
* Energy of state 1 -247.1972086693544
* S^2 of state 1 0.4025666743845810E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.481857 GB ] [ VIRT MEM : 8.521538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.316979 s ] [ CPU TIME: 5565.973234 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.481857 GB ] [ VIRT MEM : 8.521538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.317483 s ] [ CPU TIME: 5566.009618 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -247.1972086693544
.. >>>>> [ RES MEM : 2.482464 GB ] [ VIRT MEM : 8.521538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.331617 s ] [ CPU TIME: 5567.024236 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.482464 GB ] [ VIRT MEM : 8.521538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.332067 s ] [ CPU TIME: 5567.057720 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 58898
* Number of fragmented tasks 14464
* Number of threads for PT2 72
* Memory (Gb) 0.4501745522022247
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5282086911 0.159E-02 1.4573022243 0.0831837773 13.8629
5 -247.5285832360 0.191E-02 1.4575900350 0.0833736776 16.4778
6 -247.5282741551 0.157E-02 1.4570163123 0.0832596319 18.0830
10 -247.5279758754 0.914E-03 1.4572409725 0.0831433637 19.8548
11 -247.5280945924 0.833E-03 1.4569176914 0.0832243855 21.8138
12 -247.5279897896 0.767E-03 1.4571273694 0.0831807352 23.9751
13 -247.5279481222 0.705E-03 1.4567709073 0.0831836065 28.5178
19 -247.5275915463 0.586E-03 1.4542416318 0.0831245412 30.8508
20 -247.5275183388 0.560E-03 1.4542832524 0.0830923802 32.9113
22 -247.5274280476 0.517E-03 1.4539578764 0.0830596256 35.2627
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.728676 GB ] [ VIRT MEM : 8.716103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.817002 s ] [ CPU TIME: 8094.991878 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.728676 GB ] [ VIRT MEM : 8.716103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.817506 s ] [ CPU TIME: 8095.027587 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 0.6125459343254260
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.19720867
# PT2 -0.33021938 0.00051699
# rPT2 -0.30489492 0.00047734
#
# E+PT2 -247.52742805 0.00051699
# E+rPT2 -247.50210359 0.00047734
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.025666743845810E-002
E = -247.197208669354
Variance = 1.45395787637922
PT norm = 0.288200669060618
PT2 = -0.330219378206661
rPT2 = -0.304894920267568
E+PT2 = -247.527428047561 +/- 5.169911753425141E-004
E+rPT2 = -247.502103589622 +/- 4.773432257099224E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.411934980696
Vee = 287.852398819483
Vecp = 0.000000000000000E+000
T = 246.840350139964
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3688 -247.57846420
-0.4276 -247.58044779
-0.4792 -247.58191635
-0.5225 -247.58331915
-0.5571 -247.58403978
-0.5825 -247.58574513
-0.6016 -247.58791562
=========== ===================
* Number of unique alpha determinants 9898
* Number of unique beta determinants 9897
.. >>>>> [ RES MEM : 2.732597 GB ] [ VIRT MEM : 8.716103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.347497 s ] [ CPU TIME: 8132.828271 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) 0.1380073837935925
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.1972105466 0.040257 0.232E-01
2 -247.2751841294 0.030834 0.117E-02
3 -247.2759713788 0.029658 0.492E-04
4 -247.2760540440 0.029647 0.140E-05
5 -247.2760567015 0.029620 0.110E-06
6 -247.2760568836 0.029611 0.633E-08
7 -247.2760568948 0.029612 0.226E-09
8 -247.2760568953 0.029612 0.714E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.803810 GB ] [ VIRT MEM : 8.829491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.016218 s ] [ CPU TIME: 8396.320937 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.770847 GB ] [ VIRT MEM : 8.773819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.020903 s ] [ CPU TIME: 8396.658900 s ] <<<<< ..
* Energy of state 1 -247.2760568952814
* S^2 of state 1 0.2961221434102368E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.737961 GB ] [ VIRT MEM : 8.736706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.206127 s ] [ CPU TIME: 8445.051964 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.737961 GB ] [ VIRT MEM : 8.736706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.206732 s ] [ CPU TIME: 8445.095699 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -247.2760568952814
.. >>>>> [ RES MEM : 2.747505 GB ] [ VIRT MEM : 8.746494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.234003 s ] [ CPU TIME: 8447.053442 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.747505 GB ] [ VIRT MEM : 8.746494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.234589 s ] [ CPU TIME: 8447.095742 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 140016
* Number of fragmented tasks 24263
* Number of threads for PT2 72
* Memory (Gb) 0.8939358532428742
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5326545373 0.250E-02 1.2346002847 0.0588237254 18.2118
5 -247.5319651986 0.167E-02 1.2318261973 0.0585897315 20.1012
6 -247.5326325897 0.152E-02 1.2363498831 0.0587005434 24.1031
8 -247.5323528204 0.114E-02 1.2353570890 0.0585958034 33.7851
12 -247.5327743079 0.726E-03 1.2379464393 0.0586734490 35.4030
13 -247.5330918695 0.742E-03 1.2399924460 0.0587260753 36.8571
14 -247.5331654033 0.690E-03 1.2395455253 0.0587751063 44.3852
18 -247.5329042151 0.572E-03 1.2365220651 0.0587765069 45.4621
19 -247.5328655017 0.542E-03 1.2367589263 0.0587603539 49.1852
21 -247.5328500140 0.417E-03 1.2370471141 0.0587353439 50.6961
22 -247.5326095998 0.466E-03 1.2353112652 0.0587001128 52.1997
23 -247.5325336335 0.452E-03 1.2345745968 0.0586935122 54.2251
24 -247.5325411857 0.432E-03 1.2342816505 0.0587050294 55.9237
25 -247.5325785370 0.416E-03 1.2347634184 0.0587078132 57.4909
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.480679 GB ] [ VIRT MEM : 9.373299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.121588 s ] [ CPU TIME: 12568.636542 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.480679 GB ] [ VIRT MEM : 9.373299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.122185 s ] [ CPU TIME: 12568.677504 s ] <<<<< ..
* Number of selectors 81920
* 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 0.6983239056055770
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.27605690
# PT2 -0.25652164 0.00041613
# rPT2 -0.24229692 0.00039306
#
# E+PT2 -247.53257854 0.00041613
# E+rPT2 -247.51835381 0.00039306
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.961221434102368E-002
E = -247.276056895281
Variance = 1.23476341841212
PT norm = 0.242296952562487
PT2 = -0.256521641716478
rPT2 = -0.242296919426733
E+PT2 = -247.532578536998 +/- 4.161335357582759E-004
E+rPT2 = -247.518353814708 +/- 3.930579623212655E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.489048018093
Vee = 287.777536701078
Vecp = 0.000000000000000E+000
T = 246.913477069839
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3049 -247.58125326
-0.3688 -247.58003211
-0.4276 -247.58057064
-0.4792 -247.58137801
-0.5225 -247.58232109
-0.5571 -247.58291005
-0.5825 -247.58413400
=========== ===================
* Number of unique beta determinants 19770
* Number of unique alpha determinants 19771
.. >>>>> [ RES MEM : 3.472012 GB ] [ VIRT MEM : 9.359840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.065942 s ] [ CPU TIME: 12707.904675 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) 0.2758163362741470
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.2760570982 0.029612 0.181E-01
2 -247.3438651852 0.017137 0.749E-03
3 -247.3444712768 0.016491 0.438E-04
4 -247.3445440012 0.016428 0.122E-05
5 -247.3445463014 0.016399 0.895E-07
6 -247.3445464622 0.016391 0.416E-08
7 -247.3445464708 0.016390 0.151E-09
8 -247.3445464711 0.016390 0.530E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.611076 GB ] [ VIRT MEM : 9.563953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.129317 s ] [ CPU TIME: 13777.394531 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.545258 GB ] [ VIRT MEM : 9.453106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.138617 s ] [ CPU TIME: 13778.063783 s ] <<<<< ..
* Energy of state 1 -247.3445464710955
* S^2 of state 1 0.1639012094937070E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.476700 GB ] [ VIRT MEM : 9.379372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.258199 s ] [ CPU TIME: 13840.140186 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.476700 GB ] [ VIRT MEM : 9.379372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.258984 s ] [ CPU TIME: 13840.197755 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -247.3445464710955
.. >>>>> [ RES MEM : 3.493099 GB ] [ VIRT MEM : 9.396900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.310858 s ] [ CPU TIME: 13843.922677 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.493099 GB ] [ VIRT MEM : 9.396900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.311624 s ] [ CPU TIME: 13843.978025 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 302333
* Number of fragmented tasks 37268
* Number of threads for PT2 72
* Memory (Gb) 1.781458455324173
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5408599822 0.230E-02 1.0386790578 0.0406663498 28.3715
4 -247.5412650563 0.166E-02 1.0404303675 0.0407611737 34.0447
5 -247.5412410633 0.126E-02 1.0397655831 0.0407405249 35.5476
6 -247.5408754125 0.108E-02 1.0372117346 0.0406922455 40.0748
7 -247.5410919474 0.934E-03 1.0380590221 0.0407248570 53.2450
8 -247.5410491610 0.805E-03 1.0380873934 0.0407041411 54.7590
9 -247.5408583581 0.758E-03 1.0360340378 0.0407284748 56.4600
11 -247.5409528258 0.648E-03 1.0356139864 0.0408018051 60.1359
12 -247.5412427467 0.660E-03 1.0374572528 0.0408480039 61.3950
13 -247.5412711574 0.607E-03 1.0390661592 0.0408158677 64.9969
14 -247.5410926956 0.590E-03 1.0377710320 0.0407881548 68.6974
15 -247.5416658788 0.801E-03 1.0403920129 0.0409083344 76.7107
18 -247.5415519932 0.680E-03 1.0394517068 0.0408867167 79.9095
19 -247.5415582164 0.643E-03 1.0400047209 0.0408720881 83.2140
20 -247.5415438302 0.610E-03 1.0400092612 0.0408694636 93.2268
23 -247.5413264959 0.579E-03 1.0387608905 0.0408329198 95.0699
24 -247.5413766203 0.557E-03 1.0393378073 0.0408339552 100.5040
25 -247.5413158020 0.537E-03 1.0392728144 0.0408098095 102.7680
26 -247.5411515531 0.542E-03 1.0378022461 0.0407931772 105.2416
27 -247.5413090633 0.545E-03 1.0381155080 0.0408436672 108.1429
28 -247.5413148357 0.525E-03 1.0376640472 0.0408620356 111.5149
29 -247.5413737651 0.510E-03 1.0379327715 0.0408772687 114.1601
30 -247.5413585219 0.493E-03 1.0381624121 0.0408571768 117.0901
31 -247.5414247927 0.481E-03 1.0388317612 0.0408631435 119.1226
32 -247.5413452986 0.472E-03 1.0383344980 0.0408450790 123.0461
33 -247.5413922681 0.460E-03 1.0383797549 0.0408674934 125.6429
34 -247.5413009997 0.456E-03 1.0374945825 0.0408663455 129.9622
35 -247.5413804633 0.438E-03 1.0377448029 0.0408902253 133.8113
36 -247.5412502578 0.445E-03 1.0370857239 0.0408617140 136.3951
37 -247.5412233424 0.434E-03 1.0368314077 0.0408602958 144.1629
39 -247.5413685388 0.423E-03 1.0377887230 0.0408867427 146.6076
40 -247.5413808847 0.413E-03 1.0375494163 0.0408993106 151.9969
41 -247.5414258928 0.405E-03 1.0380106661 0.0409008148 153.9579
42 -247.5413929459 0.397E-03 1.0379451572 0.0408913938 155.9989
43 -247.5414357092 0.390E-03 1.0382180755 0.0408971443 157.5870
44 -247.5414835536 0.384E-03 1.0383251340 0.0409140545 161.3893
46 -247.5414429704 0.368E-03 1.0382677705 0.0409044509 163.7584
47 -247.5412259880 0.379E-03 1.0372480719 0.0408530028 168.9049
48 -247.5412697603 0.373E-03 1.0377453435 0.0408510138 171.9886
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.215229 GB ] [ VIRT MEM : 9.900982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.263461 s ] [ CPU TIME: 26180.041055 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.215229 GB ] [ VIRT MEM : 9.900982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.264248 s ] [ CPU TIME: 26180.097175 s ] <<<<< ..
* Number of selectors 163840
* 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 0.7690328059018423
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.34454647
# PT2 -0.19674127 0.00036602
# rPT2 -0.18901914 0.00035165
#
# E+PT2 -247.54128774 0.00036602
# E+rPT2 -247.53356561 0.00035165
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.639012094937070E-002
E = -247.344546471096
Variance = 1.03783354791193
PT norm = 0.202122882696528
PT2 = -0.196741265013930
rPT2 = -0.189019141335228
E+PT2 = -247.541287736109 +/- 3.660153708029739E-004
E+rPT2 = -247.533565612431 +/- 3.516492134976101E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.574077097955
Vee = 287.732252311064
Vecp = 0.000000000000000E+000
T = 246.975300963900
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2423 -247.58753410
-0.3049 -247.58455393
-0.3688 -247.58275462
-0.4276 -247.58240656
-0.4792 -247.58257970
-0.5225 -247.58303224
-0.5571 -247.58335401
=========== ===================
* Number of unique beta determinants 43233
* Number of unique alpha determinants 43320
.. >>>>> [ RES MEM : 4.265526 GB ] [ VIRT MEM : 9.944454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 382.945851 s ] [ CPU TIME: 26731.359194 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) 0.5626688934862614
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.3445470971 0.016390 0.109E-01
2 -247.3893792537 0.005291 0.291E-03
3 -247.3897161705 0.005057 0.355E-04
4 -247.3897589663 0.005028 0.124E-05
5 -247.3897612195 0.005025 0.114E-06
6 -247.3897614202 0.005023 0.400E-08
7 -247.3897614291 0.005022 0.156E-09
8 -247.3897614295 0.005022 0.814E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.445210 GB ] [ VIRT MEM : 10.253162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.722483 s ] [ CPU TIME: 30986.850048 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.166916 GB ] [ VIRT MEM : 9.885475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.790421 s ] [ CPU TIME: 30991.729978 s ] <<<<< ..
* Energy of state 1 -247.3897614294795
* S^2 of state 1 0.5022445090161416E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.169975 GB ] [ VIRT MEM : 9.885475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 446.911878 s ] [ CPU TIME: 31086.027401 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.169975 GB ] [ VIRT MEM : 9.885475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 446.913086 s ] [ CPU TIME: 31086.112437 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -247.3897614294795
.. >>>>> [ RES MEM : 4.208996 GB ] [ VIRT MEM : 9.925522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.025365 s ] [ CPU TIME: 31094.169778 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.208996 GB ] [ VIRT MEM : 9.925522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.026470 s ] [ CPU TIME: 31094.249754 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 591320
* Number of fragmented tasks 49264
* Number of threads for PT2 72
* Memory (Gb) 3.556503659486771
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5482624747 0.362E-03 0.8871492367 0.0307683651 58.6215
4 -247.5493090693 0.117E-02 0.8956398220 0.0309641491 75.2607
6 -247.5497435044 0.122E-02 0.8993483280 0.0309798864 86.5025
7 -247.5495592573 0.104E-02 0.9009484100 0.0308523141 94.7259
8 -247.5503918006 0.124E-02 0.9083458611 0.0309441410 101.8090
10 -247.5497445493 0.104E-02 0.9013981285 0.0309113936 103.1975
11 -247.5489545312 0.124E-02 0.8995135966 0.0306777046 120.6525
12 -247.5487563293 0.115E-02 0.8984914721 0.0306339803 123.7997
13 -247.5481154200 0.124E-02 0.8958337435 0.0304864572 128.9605
14 -247.5478053711 0.119E-02 0.8938781964 0.0304380042 132.7845
15 -247.5473945508 0.118E-02 0.8911294441 0.0303564114 152.1805
17 -247.5473740001 0.104E-02 0.8909217576 0.0303655860 153.9575
18 -247.5472134688 0.994E-03 0.8897597994 0.0303461708 158.3465
19 -247.5471069089 0.946E-03 0.8888678275 0.0303348731 167.6015
21 -247.5469097550 0.871E-03 0.8879235359 0.0302846640 176.2017
22 -247.5465913176 0.854E-03 0.8869874167 0.0301886875 180.3386
23 -247.5464541350 0.827E-03 0.8863414273 0.0301615197 183.6867
24 -247.5463960968 0.794E-03 0.8853210173 0.0301678894 196.6845
25 -247.5461981359 0.787E-03 0.8835842896 0.0301465998 197.7975
27 -247.5463437647 0.735E-03 0.8844646740 0.0301702414 212.2245
28 -247.5464002749 0.710E-03 0.8853847602 0.0301655390 216.3502
29 -247.5465143335 0.695E-03 0.8860550539 0.0301898570 223.4650
30 -247.5466393583 0.683E-03 0.8866712907 0.0302138514 235.5239
31 -247.5466548989 0.660E-03 0.8869619433 0.0302137891 236.6105
32 -247.5466416999 0.639E-03 0.8867955185 0.0302166800 243.4285
33 -247.5466863331 0.621E-03 0.8872758070 0.0302138472 249.6465
34 -247.5465558742 0.616E-03 0.8862632478 0.0301968166 264.3785
37 -247.5465219697 0.567E-03 0.8851298065 0.0302151370 269.2260
38 -247.5464438655 0.543E-03 0.8841457657 0.0302187935 273.4825
39 -247.5464874733 0.530E-03 0.8842013132 0.0302353792 282.1045
40 -247.5464134721 0.522E-03 0.8834287532 0.0302330996 287.3795
42 -247.5463214277 0.504E-03 0.8832952219 0.0302044567 299.1695
43 -247.5463502396 0.493E-03 0.8834967766 0.0302053279 302.1505
44 -247.5463278221 0.482E-03 0.8831219881 0.0302088842 310.5319
45 -247.5463454839 0.471E-03 0.8836518367 0.0301980238 315.2166
47 -247.5461955764 0.453E-03 0.8834100018 0.0301438837 325.3965
48 -247.5462818209 0.452E-03 0.8839200165 0.0301607628 327.0365
50 -247.5463564619 0.439E-03 0.8847169674 0.0301675189 352.5547
54 -247.5464791716 0.433E-03 0.8850602066 0.0301974578 362.9011
56 -247.5465023479 0.421E-03 0.8854146406 0.0301926593 367.2388
58 -247.5465870560 0.417E-03 0.8854737296 0.0302190342 376.4345
61 -247.5465515166 0.399E-03 0.8859143656 0.0301920480 388.3345
62 -247.5465590146 0.392E-03 0.8861185280 0.0301870796 394.3859
63 -247.5466331816 0.393E-03 0.8866544894 0.0302021402 397.9295
68 -247.5466955558 0.373E-03 0.8868686118 0.0302199380 403.0998
69 -247.5467114892 0.368E-03 0.8868381605 0.0302261452 406.7800
70 -247.5466909671 0.363E-03 0.8869161789 0.0302163811 412.9476
71 -247.5466807308 0.351E-03 0.8866870322 0.0302178158 427.0911
72 -247.5468007816 0.366E-03 0.8875403739 0.0302340569 428.9235
73 -247.5467876567 0.361E-03 0.8873105218 0.0302372383 431.8616
74 -247.5467726523 0.357E-03 0.8871301209 0.0302358008 443.0265
77 -247.5467042004 0.347E-03 0.8871171594 0.0302138316 452.9835
80 -247.5465935394 0.344E-03 0.8864205647 0.0301970041 454.1505
81 -247.5465650418 0.341E-03 0.8861123144 0.0301947642 460.0828
82 -247.5464852497 0.346E-03 0.8856502716 0.0301794614 472.5797
83 -247.5465059736 0.342E-03 0.8857893401 0.0301826419 474.6155
85 -247.5464640504 0.336E-03 0.8857434306 0.0301695058 485.8393
87 -247.5465080028 0.315E-03 0.8862518152 0.0301710834 499.5853
91 -247.5464847698 0.311E-03 0.8860084108 0.0301692710 512.3144
92 -247.5465046815 0.308E-03 0.8860886968 0.0301737985 516.2953
93 -247.5465053928 0.305E-03 0.8860259802 0.0301759902 517.5345
95 -247.5465027788 0.300E-03 0.8859145125 0.0301764027 522.9903
97 -247.5464756226 0.294E-03 0.8858273995 0.0301693864 532.7274
100 -247.5464295869 0.287E-03 0.8854696967 0.0301643982 534.3152
101 -247.5463990778 0.286E-03 0.8853331668 0.0301573941 542.6204
102 -247.5464688814 0.283E-03 0.8859530067 0.0301643837 546.8176
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.849518 GB ] [ VIRT MEM : 10.235687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.424302 s ] [ CPU TIME: 70325.946490 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.849518 GB ] [ VIRT MEM : 10.235687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.425404 s ] [ CPU TIME: 70326.024983 s ] <<<<< ..
* Number of selectors 327680
* 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 0.8159863283027613
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.38976143
# PT2 -0.15671372 0.00028071
# rPT2 -0.15212429 0.00027249
#
# E+PT2 -247.54647515 0.00028071
# E+rPT2 -247.54188572 0.00027249
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 5.022445090161416E-003
E = -247.389761429479
Variance = 0.885851587038531
PT norm = 0.173692211602922
PT2 = -0.156713723592873
rPT2 = -0.152124288316136
E+PT2 = -247.546475153072 +/- 2.807092698005745E-004
E+rPT2 = -247.541885717796 +/- 2.724885664965245E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.632804482235
Vee = 287.703696035507
Vecp = 0.000000000000000E+000
T = 247.017369665354
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1890 -247.57619105
-0.2423 -247.58235890
-0.3049 -247.58253920
-0.3688 -247.58191698
-0.4276 -247.58185009
-0.4792 -247.58206013
-0.5225 -247.58245077
=========== ===================
* Number of unique beta determinants 93292
* Number of unique alpha determinants 93525
.. >>>>> [ RES MEM : 4.969002 GB ] [ VIRT MEM : 10.344444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1021.376047 s ] [ CPU TIME: 72182.433088 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) 1.145552568137646
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.3897615437 0.005022 0.383E-02
2 -247.4057473569 0.001665 0.406E-03
3 -247.4062319943 0.001692 0.512E-04
4 -247.4063873932 0.001899 0.171E-04
5 -247.4064146467 0.001938 0.769E-06
6 -247.4064164142 0.001922 0.930E-07
7 -247.4064165966 0.001913 0.903E-08
8 -247.4064166168 0.001910 0.768E-09
9 -247.4064166184 0.001910 0.508E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.539219 GB ] [ VIRT MEM : 11.061962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1248.585735 s ] [ CPU TIME: 88325.728729 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.953331 GB ] [ VIRT MEM : 10.328064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1248.654406 s ] [ CPU TIME: 88330.661092 s ] <<<<< ..
* Energy of state 1 -247.4064166183639
* S^2 of state 1 0.1909736646595187E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.951126 GB ] [ VIRT MEM : 10.323555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1256.573500 s ] [ CPU TIME: 88471.759733 s ] <<<<< ..
* Number of generators 655357
.. >>>>> [ RES MEM : 4.951126 GB ] [ VIRT MEM : 10.323555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1256.575412 s ] [ CPU TIME: 88471.893600 s ] <<<<< ..
* Number of selectors 655357
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -247.4064166183639
.. >>>>> [ RES MEM : 5.028797 GB ] [ VIRT MEM : 10.402176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1256.876680 s ] [ CPU TIME: 88493.287733 s ] <<<<< ..
* Number of generators 655357
.. >>>>> [ RES MEM : 5.028797 GB ] [ VIRT MEM : 10.402176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1256.878573 s ] [ CPU TIME: 88493.424079 s ] <<<<< ..
* Number of selectors 655357
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1185930
* Number of fragmented tasks 54883
* Number of threads for PT2 72
* Memory (Gb) 7.106630762629211
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5472242988 0.243E-02 0.8108932510 0.0263682582 133.4113
4 -247.5480583771 0.187E-02 0.8197681964 0.0263980621 162.9903
7 -247.5501952083 0.147E-02 0.8358786987 0.0266838525 176.2863
8 -247.5504279946 0.129E-02 0.8359942851 0.0267665828 253.5353
11 -247.5502632479 0.967E-03 0.8321682244 0.0268353221 270.2493
13 -247.5495062120 0.112E-02 0.8288724068 0.0266737878 284.2114
15 -247.5491046282 0.100E-02 0.8263309335 0.0266174030 306.9033
17 -247.5491052997 0.903E-03 0.8256831721 0.0266428386 321.3689
18 -247.5486992039 0.945E-03 0.8230736597 0.0265697280 323.5393
19 -247.5485171524 0.912E-03 0.8222209231 0.0265406653 390.5949
23 -247.5484411703 0.773E-03 0.8221612665 0.0265228366 394.3403
25 -247.5486251344 0.738E-03 0.8235398601 0.0265422346 421.3723
26 -247.5484241268 0.737E-03 0.8227913776 0.0265010308 448.8293
28 -247.5485596671 0.713E-03 0.8239743559 0.0265233828 455.0553
29 -247.5485837725 0.688E-03 0.8239266313 0.0265359648 466.3088
30 -247.5486062384 0.665E-03 0.8241805463 0.0265388291 491.2965
32 -247.5485995512 0.626E-03 0.8236790525 0.0265508161 502.4633
34 -247.5485640874 0.595E-03 0.8234984764 0.0265450575 519.4914
35 -247.5484200366 0.596E-03 0.8223506941 0.0265308534 525.4573
36 -247.5485414809 0.592E-03 0.8232784160 0.0265418744 549.6696
37 -247.5485857528 0.577E-03 0.8234926712 0.0265514423 569.1643
38 -247.5486036449 0.577E-03 0.8232640713 0.0265725632 575.5883
40 -247.5488550437 0.585E-03 0.8247344371 0.0266195449 600.9433
42 -247.5489144532 0.560E-03 0.8256221362 0.0266164369 618.2144
43 -247.5489945311 0.552E-03 0.8263276660 0.0266232107 621.5933
44 -247.5490450532 0.542E-03 0.8266968512 0.0266304923 652.7325
45 -247.5490737491 0.530E-03 0.8265751401 0.0266438050 658.9775
47 -247.5489496442 0.515E-03 0.8257519604 0.0266275992 684.4596
48 -247.5488517366 0.513E-03 0.8249670694 0.0266153354 687.6914
49 -247.5489315074 0.509E-03 0.8254303467 0.0266273383 695.0450
50 -247.5489777746 0.478E-03 0.8258501645 0.0266275031 708.8185
52 -247.5490008625 0.461E-03 0.8258522380 0.0266381149 724.8624
53 -247.5490370551 0.454E-03 0.8261324176 0.0266411214 734.7993
54 -247.5490819989 0.448E-03 0.8263925646 0.0266512176 742.5323
55 -247.5490684394 0.440E-03 0.8262254325 0.0266466320 750.7693
57 -247.5491546243 0.431E-03 0.8271520798 0.0266468580 771.6123
59 -247.5492538602 0.423E-03 0.8278082298 0.0266629454 775.7613
60 -247.5492532369 0.416E-03 0.8278434154 0.0266605184 798.3813
62 -247.5491523229 0.414E-03 0.8273096898 0.0266415762 811.7553
63 -247.5491937140 0.410E-03 0.8275434176 0.0266470772 834.9193
68 -247.5494296196 0.399E-03 0.8291754487 0.0266823845 850.9503
71 -247.5494213660 0.384E-03 0.8292045800 0.0266779530 877.0253
73 -247.5494845861 0.384E-03 0.8294783616 0.0266903272 887.9473
74 -247.5494105035 0.373E-03 0.8289649123 0.0266796518 903.8782
76 -247.5494486955 0.365E-03 0.8289833378 0.0266930349 925.5953
78 -247.5495180394 0.360E-03 0.8293147976 0.0267076284 947.0426
81 -247.5495946240 0.354E-03 0.8300205799 0.0267138557 957.2136
82 -247.5495651236 0.351E-03 0.8298955427 0.0267060055 975.7833
84 -247.5495268826 0.347E-03 0.8295899409 0.0267028690 985.3913
85 -247.5494715513 0.348E-03 0.8292567977 0.0266915549 992.0193
87 -247.5494797711 0.340E-03 0.8291914989 0.0266958771 1037.5343
93 -247.5494590202 0.325E-03 0.8286899768 0.0267037029 1066.2424
95 -247.5494866673 0.319E-03 0.8288107581 0.0267085056 1078.8823
97 -247.5494756647 0.313E-03 0.8288594140 0.0267025378 1090.3923
100 -247.5495057752 0.305E-03 0.8290888207 0.0267087472 1106.9293
103 -247.5495058226 0.296E-03 0.8290142003 0.0267112870 1107.9463
104 -247.5495513787 0.297E-03 0.8293409373 0.0267182691 1131.7193
105 -247.5495408730 0.294E-03 0.8291772614 0.0267205874 1142.5533
106 -247.5496078177 0.299E-03 0.8295733557 0.0267320504 1159.7015
107 -247.5496429827 0.299E-03 0.8299077850 0.0267366595 1162.3383
111 -247.5496606772 0.297E-03 0.8304467454 0.0267226164 1186.1812
112 -247.5496578405 0.294E-03 0.8302910908 0.0267264225 1190.7433
114 -247.5496326114 0.290E-03 0.8300103905 0.0267253005 1227.6873
115 -247.5496653868 0.289E-03 0.8302097895 0.0267310260 1230.2576
119 -247.5496844322 0.282E-03 0.8303194358 0.0267332624 1235.0363
120 -247.5496935000 0.280E-03 0.8303103872 0.0267364794 1238.2706
121 -247.5496900270 0.278E-03 0.8303618043 0.0267335775 1242.3289
122 -247.5497000039 0.276E-03 0.8304937004 0.0267338592 1283.9797
126 -247.5497259650 0.269E-03 0.8308796965 0.0267308601 1295.1801
127 -247.5497200599 0.267E-03 0.8308725094 0.0267296170 1307.0791
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.260803 GB ] [ VIRT MEM : 10.033123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2567.368284 s ] [ CPU TIME: 182314.522829 s ] <<<<< ..
* Number of generators 655357
.. >>>>> [ RES MEM : 5.260803 GB ] [ VIRT MEM : 10.033123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2567.370107 s ] [ CPU TIME: 182314.652305 s ] <<<<< ..
* Number of selectors 655357
* 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 0.8320029623037971
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.40641662
# PT2 -0.14330344 0.00026681
# rPT2 -0.13957272 0.00025986
#
# E+PT2 -247.54972006 0.00026681
# E+rPT2 -247.54598933 0.00025986
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.909736646595187E-003
E = -247.406416618364
Variance = 0.830872509398856
PT norm = 0.163491947740193
PT2 = -0.143303441525107
rPT2 = -0.139572716278694
E+PT2 = -247.549720059889 +/- 2.668084935269181E-004
E+rPT2 = -247.545989334643 +/- 2.598624692572645E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.656180459859
Vee = 287.690347719407
Vecp = 0.000000000000000E+000
T = 247.037438770193
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1521 -247.59162130
-0.1890 -247.57980634
-0.2423 -247.58277958
-0.3049 -247.58277480
-0.3688 -247.58222473
-0.4276 -247.58211643
-0.4792 -247.58224888
=========== ===================
* Number of unique beta determinants 171297
* Number of unique alpha determinants 179701
.. >>>>> [ RES MEM : 5.566948 GB ] [ VIRT MEM : 10.504654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2623.860914 s ] [ CPU TIME: 186338.459198 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) 2.269270472228527
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4064166248 0.001910 0.990E-03
2 -247.4103615002 0.002285 0.221E-03
3 -247.4106022807 0.002487 0.381E-04
4 -247.4106937863 0.002762 0.117E-04
5 -247.4107122086 0.002836 0.633E-06
6 -247.4107137787 0.002818 0.144E-06
7 -247.4107140309 0.002804 0.146E-07
8 -247.4107140666 0.002800 0.218E-08
9 -247.4107140713 0.002799 0.219E-09
10 -247.4107140719 0.002798 0.207E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.114414 GB ] [ VIRT MEM : 11.276806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3165.721813 s ] [ CPU TIME: 224652.582095 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.883938 GB ] [ VIRT MEM : 9.810486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3165.854308 s ] [ CPU TIME: 224657.568842 s ] <<<<< ..
* Energy of state 1 -247.4107140719227
* S^2 of state 1 0.2798393326452462E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.679043 GB ] [ VIRT MEM : 9.537571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3182.383030 s ] [ CPU TIME: 224933.264443 s ] <<<<< ..
* Number of generators 1310706
.. >>>>> [ RES MEM : 4.679043 GB ] [ VIRT MEM : 9.537571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3182.386396 s ] [ CPU TIME: 224933.506444 s ] <<<<< ..
* Number of selectors 1310706
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -247.4107140719227
.. >>>>> [ RES MEM : 4.854317 GB ] [ VIRT MEM : 9.716309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3183.094083 s ] [ CPU TIME: 224983.380262 s ] <<<<< ..
* Number of generators 1310706
.. >>>>> [ RES MEM : 4.854317 GB ] [ VIRT MEM : 9.716309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3183.097338 s ] [ CPU TIME: 224983.614309 s ] <<<<< ..
* Number of selectors 1310706
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 2190862
* Number of fragmented tasks 56967
* Number of threads for PT2 72
* Memory (Gb) 14.20688483349979
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5483357939 0.156E-02 0.8053378366 0.0255345190 226.0250
4 -247.5480353308 0.110E-02 0.8036008835 0.0254709132 246.0990
5 -247.5500492683 0.225E-02 0.8188306303 0.0257141058 320.8970
6 -247.5499323662 0.181E-02 0.8157237337 0.0257634636 333.5090
7 -247.5512500089 0.205E-02 0.8263327106 0.0259156011 348.2080
8 -247.5510676064 0.177E-02 0.8255076389 0.0258563716 401.5060
9 -247.5508052143 0.158E-02 0.8223018765 0.0258581621 411.6160
10 -247.5512242970 0.147E-02 0.8246101420 0.0259500730 440.5524
11 -247.5509305836 0.136E-02 0.8219256089 0.0259379138 452.4042
12 -247.5511867164 0.127E-02 0.8236434434 0.0259768191 489.2150
13 -247.5519639834 0.141E-02 0.8283240886 0.0261092120 508.2918
14 -247.5516709894 0.133E-02 0.8260983314 0.0260676663 571.5305
17 -247.5518824772 0.112E-02 0.8292964330 0.0260472995 610.9090
18 -247.5517621136 0.106E-02 0.8284785989 0.0260237287 622.3020
19 -247.5514809136 0.105E-02 0.8260577248 0.0259855854 635.2100
20 -247.5514454094 0.991E-03 0.8254600737 0.0259880544 700.0140
23 -247.5514056836 0.888E-03 0.8247426587 0.0259701653 751.7156
24 -247.5514461305 0.851E-03 0.8246880677 0.0259860618 779.6871
26 -247.5512883476 0.793E-03 0.8235527845 0.0259621823 791.1642
27 -247.5512120793 0.767E-03 0.8229701532 0.0259475349 812.2835
28 -247.5512633250 0.740E-03 0.8228662333 0.0259751352 843.0601
29 -247.5514032439 0.728E-03 0.8239284007 0.0259922633 844.7662
30 -247.5515608188 0.721E-03 0.8254241633 0.0260036169 920.6651
31 -247.5514338290 0.709E-03 0.8242353982 0.0259991521 924.1291
32 -247.5514138956 0.686E-03 0.8237768635 0.0260067919 927.9241
33 -247.5512940791 0.676E-03 0.8230945991 0.0259905278 945.6257
34 -247.5512105123 0.661E-03 0.8225351347 0.0259733440 1019.4554
36 -247.5513762977 0.671E-03 0.8238385557 0.0259890896 1049.7741
37 -247.5514464247 0.656E-03 0.8246045545 0.0259957023 1059.4172
39 -247.5513929591 0.641E-03 0.8243450503 0.0259774783 1065.5197
40 -247.5514225657 0.625E-03 0.8245980656 0.0259787282 1099.0976
41 -247.5513236079 0.618E-03 0.8245773077 0.0259439361 1137.8514
42 -247.5513046306 0.603E-03 0.8242982119 0.0259451298 1154.3351
43 -247.5513630028 0.592E-03 0.8244805688 0.0259591541 1169.1031
44 -247.5515302844 0.602E-03 0.8256996781 0.0259821746 1201.5541
45 -247.5516868148 0.609E-03 0.8273277792 0.0259874206 1206.8472
46 -247.5516248090 0.599E-03 0.8266236257 0.0259877686 1214.4371
47 -247.5515232141 0.595E-03 0.8260505666 0.0259667462 1242.7026
49 -247.5514205825 0.575E-03 0.8252013854 0.0259512029 1255.8681
50 -247.5514793811 0.564E-03 0.8253052149 0.0259721647 1290.5132
51 -247.5513847019 0.561E-03 0.8246281517 0.0259593638 1334.6071
52 -247.5514074104 0.550E-03 0.8246657426 0.0259646052 1349.2307
54 -247.5513921454 0.538E-03 0.8242572937 0.0259662325 1383.8673
56 -247.5512759414 0.525E-03 0.8232939729 0.0259525526 1415.1470
58 -247.5512918167 0.507E-03 0.8233316275 0.0259570437 1463.0851
61 -247.5513277968 0.482E-03 0.8235155916 0.0259653164 1491.2444
63 -247.5511965028 0.476E-03 0.8229754009 0.0259329284 1502.3199
64 -247.5511947897 0.468E-03 0.8229181031 0.0259329204 1518.1182
65 -247.5511595501 0.462E-03 0.8226959204 0.0259276268 1536.7315
68 -247.5511548721 0.446E-03 0.8222285034 0.0259382763 1568.2992
69 -247.5511588486 0.439E-03 0.8222917904 0.0259348498 1608.1215
73 -247.5511467028 0.420E-03 0.8218346644 0.0259444784 1633.7501
74 -247.5511724599 0.415E-03 0.8218901786 0.0259509754 1640.4592
75 -247.5512343756 0.414E-03 0.8221188335 0.0259656476 1667.4611
76 -247.5513050794 0.414E-03 0.8224351865 0.0259790503 1675.3641
77 -247.5512788071 0.403E-03 0.8225159017 0.0259679421 1697.2831
79 -247.5513975966 0.402E-03 0.8232651722 0.0259878362 1757.3181
82 -247.5513556348 0.388E-03 0.8231826713 0.0259743081 1783.9242
84 -247.5512537520 0.390E-03 0.8222015714 0.0259661927 1807.6701
85 -247.5512545868 0.385E-03 0.8224943465 0.0259594435 1864.4271
87 -247.5512190610 0.379E-03 0.8222198695 0.0259545270 1885.2668
89 -247.5512685061 0.377E-03 0.8223893222 0.0259647287 1915.2532
92 -247.5513176777 0.366E-03 0.8226273867 0.0259737244 1931.0066
93 -247.5513488576 0.364E-03 0.8227175882 0.0259816828 1938.3821
95 -247.5514125349 0.360E-03 0.8231769896 0.0259909606 1953.5874
96 -247.5514689436 0.361E-03 0.8234564911 0.0260035280 2008.2118
97 -247.5514600737 0.357E-03 0.8233913351 0.0260012673 2031.5368
100 -247.5514408687 0.348E-03 0.8231102782 0.0260038676 2049.0350
101 -247.5514385985 0.345E-03 0.8231233991 0.0260022078 2050.4731
103 -247.5514853591 0.340E-03 0.8237473018 0.0260023786 2055.9848
104 -247.5514889223 0.337E-03 0.8237868349 0.0260024823 2138.9592
105 -247.5514884213 0.334E-03 0.8237175762 0.0260053097 2148.5881
107 -247.5514112088 0.332E-03 0.8229208313 0.0260015711 2170.4911
109 -247.5513730536 0.319E-03 0.8232824109 0.0259732592 2178.9430
111 -247.5513539648 0.315E-03 0.8229955594 0.0259733950 2213.6895
113 -247.5513538188 0.321E-03 0.8230980511 0.0259719889 2216.9842
115 -247.5513526458 0.316E-03 0.8231187672 0.0259700588 2269.7898
116 -247.5513739992 0.314E-03 0.8232126527 0.0259747366 2298.5372
118 -247.5513535596 0.309E-03 0.8230706607 0.0259730110 2300.0761
121 -247.5513636811 0.302E-03 0.8231734221 0.0259740795 2348.4140
123 -247.5513443449 0.299E-03 0.8230182402 0.0259709705 2368.7355
125 -247.5513496450 0.299E-03 0.8231690033 0.0259698423 2441.1683
126 -247.5513247001 0.298E-03 0.8229221916 0.0259678589 2448.7991
131 -247.5512930163 0.294E-03 0.8222352517 0.0259757694 2498.5462
134 -247.5512356729 0.290E-03 0.8217458477 0.0259685200 2525.8879
136 -247.5511955481 0.288E-03 0.8215305642 0.0259621526 2539.8221
138 -247.5511730751 0.279E-03 0.8214579898 0.0259552191 2581.0949
139 -247.5512029463 0.279E-03 0.8217343925 0.0259577065 2587.2220
141 -247.5512005304 0.275E-03 0.8216279288 0.0259609078 2640.3728
143 -247.5511761062 0.272E-03 0.8214165844 0.0259582072 2654.6622
146 -247.5511476968 0.269E-03 0.8211417311 0.0259560796 2659.5217
147 -247.5510964324 0.272E-03 0.8208052600 0.0259470699 2692.6443
149 -247.5511030592 0.269E-03 0.8209889411 0.0259443215 2697.9528
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.753929 GB ] [ VIRT MEM : 11.461426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5915.125877 s ] [ CPU TIME: 420449.095394 s ] <<<<< ..
* Number of generators 1310706
.. >>>>> [ RES MEM : 6.753929 GB ] [ VIRT MEM : 11.461426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5915.129159 s ] [ CPU TIME: 420449.331053 s ] <<<<< ..
* Number of selectors 1310706
* 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 0.8355765464171276
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.41071407
# PT2 -0.14041664 0.00026835
# rPT2 -0.13686519 0.00026157
#
# E+PT2 -247.55113072 0.00026835
# E+rPT2 -247.54757926 0.00026157
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.798393326452462E-003
E = -247.410714071923
Variance = 0.821164199436964
PT norm = 0.161085646638986
PT2 = -0.140416644894547
rPT2 = -0.136865186883460
E+PT2 = -247.551130716817 +/- 2.683529362192662E-004
E+rPT2 = -247.547579258806 +/- 2.615656768751176E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.661745920006
Vee = 287.683380185918
Vecp = 0.000000000000000E+000
T = 247.045674310270
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1396 -247.62794968
-0.1521 -247.59640408
-0.1890 -247.58227766
-0.2423 -247.58375905
-0.3049 -247.58344433
-0.3688 -247.58281653
-0.4276 -247.58262858
=========== ===================
* Number of unique beta determinants 346486
* Number of unique alpha determinants 361354
.. >>>>> [ RES MEM : 5.872177 GB ] [ VIRT MEM : 10.850182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6037.489129 s ] [ CPU TIME: 429105.437309 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) 4.544182877987623
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4107140733 0.002798 0.317E-03
2 -247.4120696915 0.003134 0.188E-04
3 -247.4120904644 0.003146 0.277E-05
4 -247.4120954255 0.003190 0.614E-06
5 -247.4120965546 0.003218 0.553E-07
6 -247.4120966866 0.003219 0.175E-07
7 -247.4120967197 0.003219 0.228E-08
8 -247.4120967251 0.003219 0.218E-09
9 -247.4120967255 0.003218 0.188E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.289722 GB ] [ VIRT MEM : 13.859863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7100.883366 s ] [ CPU TIME: 503894.765683 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.945953 GB ] [ VIRT MEM : 10.928699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7101.160707 s ] [ CPU TIME: 503901.455995 s ] <<<<< ..
* Energy of state 1 -247.4120967255493
* S^2 of state 1 0.3218424822171525E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.629238 GB ] [ VIRT MEM : 10.381134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7133.733655 s ] [ CPU TIME: 504361.699157 s ] <<<<< ..
* Number of generators 2621406
.. >>>>> [ RES MEM : 5.629238 GB ] [ VIRT MEM : 10.381134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7133.740004 s ] [ CPU TIME: 504362.155534 s ] <<<<< ..
* Number of selectors 2621406
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -247.4120967255493
.. >>>>> [ RES MEM : 5.853848 GB ] [ VIRT MEM : 10.485870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7135.408612 s ] [ CPU TIME: 504461.052048 s ] <<<<< ..
* Number of generators 2621406
.. >>>>> [ RES MEM : 5.853848 GB ] [ VIRT MEM : 10.485870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7135.414832 s ] [ CPU TIME: 504461.499011 s ] <<<<< ..
* Number of selectors 2621406
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 4115243
* Number of fragmented tasks 57418
* Number of threads for PT2 72
* Memory (Gb) 28.40735625334084
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5492291871 0.410E-02 0.8158491666 0.0249494349 355.2193
4 -247.5496345695 0.279E-02 0.8123459656 0.0252071863 465.6054
5 -247.5494801395 0.208E-02 0.8091276496 0.0252459071 471.4858
6 -247.5494791405 0.168E-02 0.8073462553 0.0253015111 550.0000
7 -247.5502983043 0.164E-02 0.8136654597 0.0254320467 608.8979
8 -247.5500263496 0.144E-02 0.8082243275 0.0254717249 644.8985
9 -247.5500585680 0.128E-02 0.8068662917 0.0255187508 684.3636
10 -247.5505861848 0.126E-02 0.8108284475 0.0255976832 746.9768
11 -247.5502871704 0.118E-02 0.8091083613 0.0255455560 914.4661
14 -247.5501333849 0.970E-03 0.8072393850 0.0255405136 917.6259
15 -247.5503579551 0.930E-03 0.8092762103 0.0255531767 1010.8747
17 -247.5505164042 0.842E-03 0.8096017383 0.0255997264 1051.8309
18 -247.5505817721 0.796E-03 0.8107529949 0.0256011470 1117.9953
19 -247.5503517315 0.787E-03 0.8099951551 0.0255549104 1172.7810
20 -247.5502880376 0.749E-03 0.8090419059 0.0255561371 1178.8629
21 -247.5504853639 0.754E-03 0.8112325969 0.0255718139 1257.4070
23 -247.5507049200 0.706E-03 0.8123622529 0.0256061973 1327.6219
24 -247.5507660929 0.678E-03 0.8128547992 0.0256110360 1376.1489
25 -247.5511337686 0.749E-03 0.8155148508 0.0256600224 1412.3849
27 -247.5509470192 0.723E-03 0.8152945706 0.0255999701 1476.0929
28 -247.5511165566 0.717E-03 0.8158598428 0.0256420731 1542.5129
29 -247.5511726051 0.694E-03 0.8165125314 0.0256449727 1568.3679
30 -247.5511718877 0.670E-03 0.8161642587 0.0256551400 1628.9444
31 -247.5511461234 0.648E-03 0.8163790361 0.0256406123 1663.0179
32 -247.5511088012 0.629E-03 0.8157667211 0.0256395481 1722.4489
33 -247.5510977295 0.609E-03 0.8153773368 0.0256424438 1752.0242
34 -247.5510436579 0.593E-03 0.8147431842 0.0256428143 1828.9909
35 -247.5512320661 0.607E-03 0.8157663378 0.0256733629 1854.0158
36 -247.5513623887 0.604E-03 0.8163105972 0.0257009828 1916.8141
37 -247.5511901276 0.592E-03 0.8155496917 0.0256622852 1969.5461
38 -247.5513194610 0.591E-03 0.8167284435 0.0256733976 1977.6889
40 -247.5513759184 0.578E-03 0.8170610178 0.0256858355 1992.0159
41 -247.5512580244 0.576E-03 0.8160765700 0.0256735908 2077.1770
42 -247.5512876293 0.563E-03 0.8157279683 0.0256930264 2156.6299
43 -247.5512431237 0.551E-03 0.8156843116 0.0256764764 2177.0248
44 -247.5513252626 0.545E-03 0.8161444618 0.0256908663 2199.5309
45 -247.5513220012 0.533E-03 0.8160841141 0.0256889918 2219.6979
46 -247.5511976738 0.536E-03 0.8153227152 0.0256675347 2261.7390
47 -247.5511979597 0.524E-03 0.8153161688 0.0256687768 2266.3339
48 -247.5510925574 0.507E-03 0.8147993213 0.0256419633 2311.4925
49 -247.5510944647 0.496E-03 0.8146318076 0.0256455497 2344.9819
50 -247.5510965110 0.486E-03 0.8145020101 0.0256493690 2426.2447
51 -247.5511057617 0.477E-03 0.8145616925 0.0256484230 2455.0209
52 -247.5510939410 0.467E-03 0.8144623027 0.0256464191 2461.0049
54 -247.5512218695 0.460E-03 0.8153817122 0.0256630758 2525.6658
55 -247.5511438629 0.458E-03 0.8150595956 0.0256429641 2556.5591
56 -247.5511587676 0.450E-03 0.8151988949 0.0256439185 2612.4339
58 -247.5512123162 0.436E-03 0.8155641151 0.0256499226 2656.5387
59 -247.5511635394 0.431E-03 0.8150687606 0.0256467201 2669.7101
61 -247.5512572482 0.426E-03 0.8156216313 0.0256643690 2718.8320
62 -247.5514123451 0.425E-03 0.8164824347 0.0256977717 2724.0084
63 -247.5513835723 0.419E-03 0.8161749077 0.0256949893 2780.1953
65 -247.5512440331 0.422E-03 0.8154490281 0.0256659767 2796.9783
67 -247.5512262678 0.415E-03 0.8155437675 0.0256562813 2810.6529
68 -247.5512211598 0.409E-03 0.8155321480 0.0256543504 2849.3853
69 -247.5512269238 0.403E-03 0.8156056572 0.0256531955 2881.0551
70 -247.5512746139 0.400E-03 0.8158717087 0.0256624286 2899.6349
71 -247.5512478419 0.395E-03 0.8156152515 0.0256598822 2945.6709
72 -247.5513801003 0.383E-03 0.8167375534 0.0256709880 2954.8257
73 -247.5513790922 0.378E-03 0.8168249161 0.0256687057 2999.7089
74 -247.5513700239 0.373E-03 0.8168539050 0.0256632233 3078.2838
75 -247.5514194527 0.371E-03 0.8171643191 0.0256714895 3079.8059
76 -247.5514063361 0.366E-03 0.8171360714 0.0256660408 3106.0579
77 -247.5514468426 0.364E-03 0.8173385607 0.0256727635 3109.7273
78 -247.5514991960 0.363E-03 0.8178508527 0.0256772110 3193.6318
79 -247.5514943960 0.358E-03 0.8178185099 0.0256748940 3217.1862
81 -247.5515019673 0.350E-03 0.8179772062 0.0256753100 3219.5829
82 -247.5514731212 0.347E-03 0.8176405227 0.0256734030 3310.4653
85 -247.5515001974 0.336E-03 0.8177851182 0.0256812458 3320.8269
86 -247.5514732144 0.333E-03 0.8175163370 0.0256783901 3365.9889
87 -247.5515554246 0.339E-03 0.8182228947 0.0256859676 3438.7184
89 -247.5515390778 0.338E-03 0.8181418396 0.0256849217 3486.8919
91 -247.5514965365 0.336E-03 0.8178306008 0.0256787591 3507.1954
92 -247.5514692190 0.334E-03 0.8175773353 0.0256756508 3533.8794
93 -247.5515051297 0.332E-03 0.8178415333 0.0256806219 3544.4090
94 -247.5515051088 0.328E-03 0.8178561129 0.0256797099 3551.1528
95 -247.5515285171 0.326E-03 0.8180475054 0.0256828274 3577.6224
96 -247.5515290331 0.322E-03 0.8179397389 0.0256856109 3640.4519
97 -247.5515179658 0.319E-03 0.8177793263 0.0256855713 3675.5210
100 -247.5515351681 0.313E-03 0.8181646402 0.0256810234 3721.7540
103 -247.5514341362 0.311E-03 0.8173687155 0.0256658977 3776.4952
104 -247.5514170156 0.308E-03 0.8173116180 0.0256610926 3852.2492
105 -247.5514258923 0.305E-03 0.8172835489 0.0256654666 3858.0589
107 -247.5514373406 0.300E-03 0.8175516120 0.0256612819 3863.5500
108 -247.5513804054 0.300E-03 0.8171498508 0.0256531485 3894.7972
110 -247.5513482341 0.300E-03 0.8169834633 0.0256448224 3903.0987
111 -247.5513726142 0.298E-03 0.8171486642 0.0256499201 3969.1291
112 -247.5513747847 0.295E-03 0.8171052767 0.0256517761 3973.0949
113 -247.5513865592 0.293E-03 0.8171453330 0.0256546006 3982.2200
114 -247.5513783301 0.291E-03 0.8171984949 0.0256510922 4064.6579
116 -247.5512929129 0.292E-03 0.8167488264 0.0256338933 4083.0508
117 -247.5513227873 0.291E-03 0.8170048180 0.0256375557 4117.5779
120 -247.5512726300 0.286E-03 0.8167275915 0.0256263278 4175.6299
122 -247.5512832629 0.281E-03 0.8168273054 0.0256267088 4217.7279
123 -247.5512863709 0.279E-03 0.8167941377 0.0256279703 4296.0879
124 -247.5513698881 0.281E-03 0.8173066521 0.0256392915 4381.8877
126 -247.5514024101 0.278E-03 0.8174359597 0.0256475420 4393.9639
127 -247.5513893781 0.276E-03 0.8173413749 0.0256448108 4411.1859
128 -247.5513718988 0.274E-03 0.8170772981 0.0256473986 4451.8684
131 -247.5514295415 0.270E-03 0.8175040008 0.0256547846 4471.7343
133 -247.5514466871 0.269E-03 0.8176440258 0.0256559860 4530.2321
135 -247.5514503459 0.267E-03 0.8175705866 0.0256595884 4541.9271
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.771172 GB ] [ VIRT MEM : 12.156296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11689.467169 s ] [ CPU TIME: 829382.753663 s ] <<<<< ..
* Number of generators 2621406
.. >>>>> [ RES MEM : 7.771172 GB ] [ VIRT MEM : 12.156296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11689.473227 s ] [ CPU TIME: 829383.190649 s ] <<<<< ..
* Number of selectors 2621406
* 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 0.8368507545234599
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.41209673
# PT2 -0.13935362 0.00026719
# rPT2 -0.13586732 0.00026050
#
# E+PT2 -247.55145035 0.00026719
# E+rPT2 -247.54796405 0.00026050
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.218424822171525E-003
E = -247.412096725549
Variance = 0.817570586567063
PT norm = 0.160186105520920
PT2 = -0.139353620323784
rPT2 = -0.135867320794910
E+PT2 = -247.551450345873 +/- 2.671867602838938E-004
E+rPT2 = -247.547964046344 +/- 2.605023765245418E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.662901902932
Vee = 287.680567088157
Vecp = 0.000000000000000E+000
T = 247.048260737330
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1369 -247.60035590
-0.1396 -247.62198668
-0.1521 -247.59781764
-0.1890 -247.58346810
-0.2423 -247.58431566
-0.3049 -247.58385879
-0.3688 -247.58319940
=========== ===================
* Number of unique beta determinants 648050
* Number of unique alpha determinants 676274
.. >>>>> [ RES MEM : 7.328075 GB ] [ VIRT MEM : 12.622009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11988.801656 s ] [ CPU TIME: 850368.848849 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) 8.951067935675383
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4120967260 0.003218 0.360E-03
2 -247.4136513206 0.003641 0.211E-04
3 -247.4136763430 0.003702 0.389E-05
4 -247.4136849774 0.003795 0.128E-05
5 -247.4136879220 0.003846 0.981E-07
6 -247.4136881718 0.003847 0.213E-07
7 -247.4136882160 0.003843 0.282E-08
8 -247.4136882233 0.003841 0.335E-09
9 -247.4136882241 0.003840 0.471E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.195751 GB ] [ VIRT MEM : 18.652493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14632.876807 s ] [ CPU TIME: 1035540.295742 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.352158 GB ] [ VIRT MEM : 12.634899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14633.384386 s ] [ CPU TIME: 1035547.266543 s ] <<<<< ..
* Energy of state 1 -247.4136882240852
* S^2 of state 1 0.3839692201378463E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.232437 GB ] [ VIRT MEM : 12.120907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14699.745012 s ] [ CPU TIME: 1036405.178875 s ] <<<<< ..
* Number of generators 5242765
.. >>>>> [ RES MEM : 7.232437 GB ] [ VIRT MEM : 12.120907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14699.757208 s ] [ CPU TIME: 1036406.054747 s ] <<<<< ..
* Number of selectors 5242765
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -247.4136882240852
.. >>>>> [ RES MEM : 8.170139 GB ] [ VIRT MEM : 13.057934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14703.331379 s ] [ CPU TIME: 1036589.238858 s ] <<<<< ..
* Number of generators 5242765
.. >>>>> [ RES MEM : 8.170139 GB ] [ VIRT MEM : 13.057934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14703.343073 s ] [ CPU TIME: 1036589.250465 s ] <<<<< ..
* Number of selectors 5242765
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 7751131
* Number of fragmented tasks 58080
* Number of threads for PT2 72
* Memory (Gb) 37.19838892500847
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5491855867 0.147E-02 0.7898999514 0.0251524774 801.0038
4 -247.5503183017 0.159E-02 0.7991534192 0.0252784008 937.7474
5 -247.5499592976 0.125E-02 0.7990614079 0.0251569542 1050.2491
6 -247.5501605807 0.103E-02 0.7996104556 0.0251908976 1163.2657
7 -247.5495767542 0.106E-02 0.7954880711 0.0251049104 1335.8191
8 -247.5492375456 0.100E-02 0.7939011802 0.0250298447 1464.3393
9 -247.5493769816 0.892E-03 0.7945166340 0.0250404569 1613.9611
10 -247.5495236893 0.809E-03 0.7950017754 0.0250652003 1729.8630
11 -247.5497548229 0.767E-03 0.7961564429 0.0251184849 1762.4060
12 -247.5497336606 0.699E-03 0.7952469071 0.0251429528 1931.5991
13 -247.5496440928 0.648E-03 0.7949177450 0.0251139364 2096.0299
14 -247.5492637917 0.714E-03 0.7910775260 0.0250900852 2169.9951
15 -247.5496155188 0.754E-03 0.7938004178 0.0251439412 2379.4619
17 -247.5503366751 0.950E-03 0.7980954750 0.0252567641 2442.3489
18 -247.5506748656 0.958E-03 0.8012542941 0.0252766923 2647.2311
19 -247.5507114734 0.906E-03 0.8019211080 0.0252670006 2716.8462
20 -247.5507254875 0.859E-03 0.8023538453 0.0252634236 2898.1294
21 -247.5508503313 0.826E-03 0.8036340119 0.0252685726 2929.7384
22 -247.5508897754 0.790E-03 0.8037193744 0.0252842321 3021.0145
23 -247.5507239147 0.773E-03 0.8027025338 0.0252492429 3154.2441
24 -247.5509927768 0.788E-03 0.8047843833 0.0252806324 3225.6137
25 -247.5512533805 0.800E-03 0.8072424208 0.0253070842 3316.3067
26 -247.5510684217 0.790E-03 0.8062638050 0.0252748014 3359.8212
27 -247.5511364274 0.763E-03 0.8064939250 0.0252891059 3532.2172
28 -247.5511063334 0.736E-03 0.8060687732 0.0252917372 3690.3658
29 -247.5511555395 0.712E-03 0.8071068826 0.0252784051 3851.5520
30 -247.5512068814 0.689E-03 0.8074938503 0.0252850078 3894.8109
31 -247.5511097164 0.674E-03 0.8066866054 0.0252711727 3961.9380
32 -247.5509864749 0.664E-03 0.8059150469 0.0252504338 4155.6610
33 -247.5511155481 0.656E-03 0.8060691929 0.0252909925 4172.6220
34 -247.5510180949 0.644E-03 0.8054180030 0.0252758871 4325.9495
35 -247.5511373800 0.637E-03 0.8067239939 0.0252841677 4427.7326
36 -247.5511991469 0.622E-03 0.8072898071 0.0252930005 4532.8626
37 -247.5512040693 0.605E-03 0.8068317984 0.0253118401 4604.6971
38 -247.5511925790 0.588E-03 0.8065451635 0.0253206116 4648.2920
39 -247.5511725140 0.573E-03 0.8066093232 0.0253056421 4677.3869
40 -247.5513675200 0.578E-03 0.8075249847 0.0253500365 4787.8310
41 -247.5513509629 0.564E-03 0.8075573513 0.0253411466 4973.6608
42 -247.5512811872 0.555E-03 0.8075311037 0.0253187692 5071.0041
43 -247.5513162549 0.543E-03 0.8079875639 0.0253211370 5171.8381
44 -247.5513946061 0.536E-03 0.8081518268 0.0253394064 5238.0557
45 -247.5514608752 0.528E-03 0.8082568596 0.0253592581 5329.9230
46 -247.5514333256 0.517E-03 0.8082524819 0.0253514452 5355.4323
47 -247.5514844824 0.509E-03 0.8086141941 0.0253587333 5521.8985
49 -247.5514811761 0.489E-03 0.8081500345 0.0253691328 5583.5890
50 -247.5514738102 0.479E-03 0.8083725256 0.0253591371 5770.0809
51 -247.5516657317 0.499E-03 0.8094078859 0.0254000571 5870.3798
52 -247.5516356631 0.490E-03 0.8094581033 0.0253889853 5913.1410
53 -247.5516444928 0.481E-03 0.8096534143 0.0253855055 5977.3559
54 -247.5516374190 0.472E-03 0.8097848561 0.0253784292 6093.3162
55 -247.5515527790 0.471E-03 0.8092574479 0.0253633965 6136.3770
56 -247.5515751409 0.463E-03 0.8095177316 0.0253615793 6156.2059
57 -247.5515611919 0.455E-03 0.8097442457 0.0253498027 6163.5640
58 -247.5515215744 0.449E-03 0.8096803558 0.0253359984 6312.0778
59 -247.5515565077 0.443E-03 0.8099142424 0.0253385720 6320.4970
60 -247.5515777696 0.436E-03 0.8099082894 0.0253457569 6371.6320
61 -247.5515674138 0.443E-03 0.8101756493 0.0253328807 6443.5231
62 -247.5516010211 0.437E-03 0.8107425758 0.0253296515 6591.4289
63 -247.5516610251 0.434E-03 0.8108042648 0.0253475840 6671.5040
65 -247.5516286792 0.430E-03 0.8106316162 0.0253438817 6683.0078
67 -247.5516087453 0.417E-03 0.8103882608 0.0253413798 6734.6514
68 -247.5516081640 0.411E-03 0.8103207493 0.0253420351 6800.7810
69 -247.5516133935 0.405E-03 0.8105184244 0.0253400319 6924.3510
70 -247.5516085280 0.399E-03 0.8105233387 0.0253383781 6932.4620
71 -247.5516290649 0.394E-03 0.8108132155 0.0253387982 7055.8060
72 -247.5515815263 0.391E-03 0.8106324538 0.0253270464 7082.2210
73 -247.5515730050 0.386E-03 0.8105625614 0.0253242334 7120.7752
74 -247.5516172566 0.383E-03 0.8107071140 0.0253335884 7314.1677
76 -247.5516500643 0.374E-03 0.8109196337 0.0253386291 7337.7860
77 -247.5516972030 0.364E-03 0.8109215386 0.0253592936 7462.7196
78 -247.5516725186 0.360E-03 0.8106920385 0.0253567620 7597.6574
80 -247.5516066454 0.355E-03 0.8100557775 0.0253523399 7734.0734
81 -247.5516113467 0.350E-03 0.8101463632 0.0253525774 7776.0210
82 -247.5515161074 0.359E-03 0.8094802564 0.0253379236 7824.6789
83 -247.5515040376 0.355E-03 0.8091734785 0.0253433530 7844.4165
84 -247.5515135914 0.351E-03 0.8093404379 0.0253429462 7948.8629
85 -247.5515101334 0.347E-03 0.8094280750 0.0253404561 7986.0280
86 -247.5515032248 0.343E-03 0.8095431601 0.0253358915 8125.0490
87 -247.5515346588 0.340E-03 0.8097395553 0.0253417744 8211.5105
88 -247.5515170163 0.337E-03 0.8096028046 0.0253403167 8241.1149
89 -247.5514989533 0.333E-03 0.8094506208 0.0253383226 8277.9850
91 -247.5515281221 0.325E-03 0.8094616075 0.0253487506 8418.4040
92 -247.5515394528 0.322E-03 0.8096917528 0.0253465308 8427.6904
93 -247.5514713237 0.326E-03 0.8091900712 0.0253363701 8502.7760
94 -247.5514669197 0.322E-03 0.8092280166 0.0253330414 8540.7780
95 -247.5514670165 0.319E-03 0.8093256253 0.0253303869 8588.8921
96 -247.5514669676 0.315E-03 0.8094417435 0.0253277032 8701.5949
97 -247.5515005792 0.314E-03 0.8096778097 0.0253336855 8756.7510
98 -247.5515331406 0.312E-03 0.8098586917 0.0253390580 8885.9039
103 -247.5515263709 0.305E-03 0.8097213779 0.0253363657 9003.1168
104 -247.5515262973 0.302E-03 0.8097461518 0.0253347308 9099.0480
105 -247.5515481113 0.300E-03 0.8100710766 0.0253328594 9203.4710
106 -247.5515800586 0.299E-03 0.8102140258 0.0253389355 9246.8893
108 -247.5515067114 0.300E-03 0.8101175525 0.0253144497 9267.5290
109 -247.5514725020 0.299E-03 0.8098631971 0.0253115464 9348.5692
110 -247.5514443415 0.298E-03 0.8095973671 0.0253099221 9371.9474
111 -247.5514090624 0.297E-03 0.8093167557 0.0253048390 9561.4618
113 -247.5513837195 0.296E-03 0.8091578524 0.0253010631 9623.1350
114 -247.5514134068 0.295E-03 0.8093389260 0.0253063085 9691.6830
115 -247.5514059371 0.292E-03 0.8091547750 0.0253080327 9735.7093
116 -247.5513526501 0.295E-03 0.8088064431 0.0252992010 9802.0051
118 -247.5513003800 0.292E-03 0.8084470765 0.0252922151 9817.4685
119 -247.5513064509 0.290E-03 0.8084576885 0.0252935427 9851.8581
120 -247.5512997473 0.287E-03 0.8083177021 0.0252952473 9941.2906
121 -247.5512745795 0.286E-03 0.8080879313 0.0252939264 9959.0295
122 -247.5512427263 0.286E-03 0.8077368373 0.0252948813 10090.0854
123 -247.5512499985 0.284E-03 0.8077139207 0.0252974212 10113.8871
124 -247.5512701235 0.282E-03 0.8078852645 0.0252993565 10286.4591
125 -247.5512691155 0.280E-03 0.8079680245 0.0252971802 10332.5220
126 -247.5512436678 0.279E-03 0.8077738567 0.0252948027 10417.3766
127 -247.5512507091 0.277E-03 0.8077581281 0.0252969321 10443.6080
128 -247.5512347143 0.275E-03 0.8075680017 0.0252959962 10585.4811
129 -247.5512367883 0.273E-03 0.8074712364 0.0252985427 10609.9153
131 -247.5512597594 0.270E-03 0.8075759820 0.0253029858 10657.0394
132 -247.5512723731 0.268E-03 0.8077293996 0.0253031379 10707.5029
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.806641 GB ] [ VIRT MEM : 14.084389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25435.246864 s ] [ CPU TIME: 1803140.741066 s ] <<<<< ..
* Number of generators 5242765
.. >>>>> [ RES MEM : 9.806641 GB ] [ VIRT MEM : 14.084389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25435.258016 s ] [ CPU TIME: 1803140.752132 s ] <<<<< ..
* Number of selectors 5242765
* 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 0.8388581946326402
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.41368822
# PT2 -0.13757533 0.00026646
# rPT2 -0.13418015 0.00025988
#
# E+PT2 -247.55126355 0.00026646
# E+rPT2 -247.54786837 0.00025988
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.839692201378463E-003
E = -247.413688224085
Variance = 0.807638870652081
PT norm = 0.159069586464841
PT2 = -0.137575327429012
rPT2 = -0.134180149221924
E+PT2 = -247.551263551514 +/- 2.664570424019458E-004
E+rPT2 = -247.547868373307 +/- 2.598812329134677E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.665023300452
Vee = 287.677385301637
Vecp = 0.000000000000000E+000
T = 247.051972422834
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1359 -247.54025953
-0.1369 -247.56006256
-0.1396 -247.59815117
-0.1521 -247.59570634
-0.1890 -247.58355583
-0.2423 -247.58432219
-0.3049 -247.58388908
=========== ===================
* Number of unique beta determinants 1148801
* Number of unique alpha determinants 1199136
.. >>>>> [ RES MEM : 10.424614 GB ] [ VIRT MEM : 16.734509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26337.703060 s ] [ CPU TIME: 1865867.693038 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) 17.44880843535066
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4136882250 0.003840 0.358E-03
2 -247.4152835115 0.004319 0.138E-04
3 -247.4152999409 0.004322 0.242E-05
4 -247.4153045986 0.004341 0.560E-06
5 -247.4153062827 0.004353 0.794E-07
6 -247.4153064641 0.004352 0.999E-08
7 -247.4153064898 0.004350 0.150E-08
8 -247.4153064933 0.004350 0.249E-09
9 -247.4153064938 0.004350 0.284E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.063614 GB ] [ VIRT MEM : 28.707653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34374.633864 s ] [ CPU TIME: 2423330.245070 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.376232 GB ] [ VIRT MEM : 16.674435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34375.600334 s ] [ CPU TIME: 2423337.384376 s ] <<<<< ..
* Energy of state 1 -247.4153064937787
* S^2 of state 1 0.4349791498420631E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.052036 GB ] [ VIRT MEM : 13.335644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34509.087037 s ] [ CPU TIME: 2425008.383178 s ] <<<<< ..
* Number of generators 10485491
.. >>>>> [ RES MEM : 9.052036 GB ] [ VIRT MEM : 13.335644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34509.110106 s ] [ CPU TIME: 2425010.040211 s ] <<<<< ..
* Number of selectors 10485491
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4153064937787
.. >>>>> [ RES MEM : 10.089417 GB ] [ VIRT MEM : 14.374054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34516.883040 s ] [ CPU TIME: 2425417.726938 s ] <<<<< ..
* Number of generators 10485491
.. >>>>> [ RES MEM : 10.089417 GB ] [ VIRT MEM : 14.374054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34516.905002 s ] [ CPU TIME: 2425417.748788 s ] <<<<< ..
* Number of selectors 10485491
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 14271290
* Number of fragmented tasks 58586
* Number of threads for PT2 72
* Memory (Gb) 36.96243975896388
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5513561508 0.167E-02 0.7942441329 0.0251262980 1505.1221
4 -247.5508881608 0.123E-02 0.7890077272 0.0251177343 1924.8091
5 -247.5505673532 0.944E-03 0.7922865367 0.0248836665 2188.5631
6 -247.5514684617 0.122E-02 0.7960588391 0.0250879595 2532.6901
7 -247.5516115887 0.103E-02 0.7994461989 0.0250305280 2925.0650
8 -247.5512861923 0.957E-03 0.7979944880 0.0249535643 3149.8138
9 -247.5511988423 0.845E-03 0.7994365080 0.0248963430 3509.7746
10 -247.5509959795 0.781E-03 0.7991925956 0.0248530212 3581.1210
11 -247.5514078645 0.821E-03 0.8030176645 0.0248977114 3811.6902
12 -247.5512554403 0.764E-03 0.8010434391 0.0248987687 4164.3150
13 -247.5515831886 0.777E-03 0.8041331117 0.0249447496 4482.7180
14 -247.5515506221 0.719E-03 0.8045378712 0.0249197054 4742.3381
15 -247.5515395922 0.669E-03 0.8042102258 0.0249278558 4991.6020
16 -247.5515720928 0.626E-03 0.8049489603 0.0249190467 5053.4552
17 -247.5517909935 0.628E-03 0.8050470038 0.0249926289 5294.8372
18 -247.5518373931 0.593E-03 0.8056673012 0.0249775286 5583.6531
19 -247.5518157268 0.561E-03 0.8050043681 0.0249922901 5926.4236
20 -247.5517377396 0.538E-03 0.8044412016 0.0249813175 6280.4361
22 -247.5517239606 0.535E-03 0.8048843945 0.0249554906 6592.7501
23 -247.5516539459 0.516E-03 0.8045175723 0.0249504431 6767.9757
24 -247.5517110085 0.497E-03 0.8051180720 0.0249500270 6973.3681
25 -247.5515031548 0.521E-03 0.8036865763 0.0249136754 7238.6740
26 -247.5516509790 0.522E-03 0.8054616789 0.0249331890 7375.4239
27 -247.5518597012 0.545E-03 0.8063749017 0.0249806985 7665.0291
28 -247.5518599727 0.525E-03 0.8071337229 0.0249640840 8023.5380
29 -247.5519254249 0.510E-03 0.8069350941 0.0249896315 8248.8464
30 -247.5520450684 0.508E-03 0.8074870748 0.0250147048 8592.0542
31 -247.5521772251 0.509E-03 0.8077759831 0.0250563707 8819.9865
32 -247.5521675290 0.492E-03 0.8077827615 0.0250460031 9105.8040
33 -247.5521547755 0.477E-03 0.8077872093 0.0250389298 9310.0712
34 -247.5522788468 0.479E-03 0.8088750296 0.0250533706 9613.0391
35 -247.5522399252 0.467E-03 0.8083591191 0.0250508656 9775.9789
36 -247.5522504007 0.454E-03 0.8083805552 0.0250525143 10018.7102
37 -247.5521266114 0.459E-03 0.8074347818 0.0250319016 10257.3033
39 -247.5522595306 0.413E-03 0.8073409921 0.0250841133 10562.6289
40 -247.5523165768 0.406E-03 0.8081264302 0.0250810322 10713.0580
41 -247.5522487078 0.402E-03 0.8075577716 0.0250778685 11049.0759
42 -247.5522400463 0.392E-03 0.8073389970 0.0250799407 11376.6913
43 -247.5522742520 0.385E-03 0.8077137360 0.0250779096 11617.4141
44 -247.5522850123 0.376E-03 0.8080255759 0.0250707316 11653.8521
45 -247.5523971804 0.384E-03 0.8085913059 0.0250938381 11883.0369
46 -247.5524371274 0.378E-03 0.8088264651 0.0251033950 12001.5361
47 -247.5522559185 0.412E-03 0.8074798693 0.0250811355 12281.3731
48 -247.5521912476 0.409E-03 0.8066266906 0.0250821052 12563.4690
49 -247.5522374846 0.415E-03 0.8067308583 0.0250969976 12589.5143
50 -247.5522968966 0.411E-03 0.8072263354 0.0251020707 12859.2236
51 -247.5522488334 0.406E-03 0.8069411125 0.0250925230 13167.0023
52 -247.5521459624 0.411E-03 0.8062216186 0.0250745764 13259.6651
53 -247.5521422084 0.403E-03 0.8064197840 0.0250673102 13410.6120
54 -247.5520843842 0.400E-03 0.8057302517 0.0250650114 13738.5168
55 -247.5520027836 0.401E-03 0.8052395722 0.0250522830 13950.6634
56 -247.5520126383 0.394E-03 0.8051042271 0.0250576550 13968.5281
58 -247.5519031897 0.376E-03 0.8042555479 0.0250421477 14278.9390
60 -247.5518453943 0.366E-03 0.8034078992 0.0250476479 14381.1605
61 -247.5518523515 0.360E-03 0.8034894182 0.0250462263 14524.0360
62 -247.5518160175 0.356E-03 0.8033428387 0.0250373648 14588.2000
63 -247.5518068578 0.350E-03 0.8032566092 0.0250375078 14911.1946
64 -247.5518008494 0.344E-03 0.8032126003 0.0250344971 14949.7523
67 -247.5519026607 0.340E-03 0.8042036973 0.0250441832 15233.3911
68 -247.5519065135 0.335E-03 0.8042342964 0.0250417800 15345.2270
69 -247.5519023372 0.337E-03 0.8041737083 0.0250414302 15671.6029
71 -247.5517947576 0.336E-03 0.8033637009 0.0250252841 15821.6531
72 -247.5518174622 0.332E-03 0.8034881977 0.0250292242 15898.8667
73 -247.5519125019 0.341E-03 0.8039411017 0.0250500294 16047.0811
74 -247.5518216229 0.349E-03 0.8032402225 0.0250374392 16274.3283
75 -247.5518972477 0.352E-03 0.8037298832 0.0250504002 16478.0045
76 -247.5519022798 0.348E-03 0.8039055773 0.0250487451 16630.4230
77 -247.5518904452 0.343E-03 0.8038754117 0.0250464752 16806.2740
78 -247.5518828844 0.339E-03 0.8037268855 0.0250468992 16987.0310
80 -247.5518957037 0.342E-03 0.8040998339 0.0250410902 17273.1830
81 -247.5518599517 0.340E-03 0.8038354918 0.0250363532 17288.2561
82 -247.5518645893 0.335E-03 0.8041075316 0.0250307640 17504.0839
83 -247.5518316570 0.332E-03 0.8035642842 0.0250359319 17522.7442
84 -247.5518501835 0.328E-03 0.8037968926 0.0250356286 17747.5414
85 -247.5519810917 0.350E-03 0.8047315253 0.0250531629 17842.3869
86 -247.5519056215 0.354E-03 0.8044021523 0.0250366858 18065.5635
87 -247.5519122460 0.350E-03 0.8043175198 0.0250400176 18312.0461
89 -247.5519053654 0.343E-03 0.8041261719 0.0250422005 18473.5921
90 -247.5519411262 0.341E-03 0.8043306959 0.0250485125 18507.3325
91 -247.5518546009 0.348E-03 0.8037954280 0.0250347337 18741.9095
92 -247.5519058677 0.348E-03 0.8041892375 0.0250418211 18800.7661
93 -247.5519262253 0.345E-03 0.8042015673 0.0250486416 19035.0313
96 -247.5519252798 0.335E-03 0.8042092430 0.0250465262 19385.2920
97 -247.5519198321 0.332E-03 0.8041485259 0.0250455077 19470.8054
98 -247.5518999620 0.329E-03 0.8041039682 0.0250422095 19586.6102
100 -247.5519529189 0.325E-03 0.8045238784 0.0250488476 19764.0512
103 -247.5519916677 0.330E-03 0.8046432870 0.0250593568 20006.6710
104 -247.5519889303 0.327E-03 0.8045756941 0.0250600831 20267.9314
105 -247.5520173119 0.325E-03 0.8048012651 0.0250627319 20529.2421
107 -247.5520123633 0.319E-03 0.8047725355 0.0250620896 20549.8732
109 -247.5520202487 0.313E-03 0.8047349969 0.0250650485 20754.9251
110 -247.5520583077 0.313E-03 0.8050211751 0.0250697133 20813.1994
111 -247.5520779776 0.310E-03 0.8052085794 0.0250711403 21051.7760
112 -247.5520630186 0.308E-03 0.8051637831 0.0250674451 21154.4132
113 -247.5520496588 0.306E-03 0.8051230160 0.0250643801 21264.6704
114 -247.5519854078 0.310E-03 0.8048304348 0.0250505268 21537.8051
115 -247.5519945768 0.307E-03 0.8049135212 0.0250515690 21629.3419
118 -247.5520454480 0.305E-03 0.8053090190 0.0250579536 21958.3571
120 -247.5520947373 0.307E-03 0.8057019657 0.0250597050 22030.8728
121 -247.5521000612 0.305E-03 0.8057122042 0.0250611116 22110.6815
122 -247.5520994377 0.302E-03 0.8058120905 0.0250591520 22245.5118
123 -247.5521263452 0.301E-03 0.8059718569 0.0250626506 22418.8141
124 -247.5521134846 0.299E-03 0.8060750174 0.0250562199 22720.7536
125 -247.5521211911 0.297E-03 0.8060585979 0.0250597770 22854.2859
126 -247.5521268742 0.294E-03 0.8060627743 0.0250618996 23022.0053
127 -247.5521312202 0.292E-03 0.8060359626 0.0250635968 23036.4860
128 -247.5521420577 0.290E-03 0.8060526196 0.0250659716 23305.7320
129 -247.5521069602 0.290E-03 0.8058545101 0.0250596010 23341.5974
131 -247.5521631527 0.288E-03 0.8062194229 0.0250686753 23550.8461
132 -247.5521438170 0.287E-03 0.8060854397 0.0250652832 23577.1738
133 -247.5521641324 0.285E-03 0.8061647694 0.0250700789 23637.0671
134 -247.5521843961 0.284E-03 0.8062932835 0.0250728039 23763.6761
135 -247.5521497337 0.284E-03 0.8060881226 0.0250662908 23808.6760
136 -247.5522585169 0.291E-03 0.8069246841 0.0250786631 23958.9634
137 -247.5522455735 0.289E-03 0.8069037072 0.0250745620 24225.0245
138 -247.5522382802 0.287E-03 0.8067207929 0.0250772842 24419.7428
139 -247.5522129595 0.286E-03 0.8064810290 0.0250748916 24425.5797
140 -247.5521919931 0.285E-03 0.8063149899 0.0250732786 24434.3934
141 -247.5521890447 0.283E-03 0.8063022335 0.0250726775 24512.2850
142 -247.5522050180 0.281E-03 0.8063748008 0.0250754735 24699.4307
143 -247.5521753457 0.281E-03 0.8061743013 0.0250717068 24901.7248
144 -247.5521671621 0.279E-03 0.8062270384 0.0250676549 24940.2392
145 -247.5521428071 0.278E-03 0.8060881456 0.0250634720 25000.2399
146 -247.5521490504 0.276E-03 0.8062161005 0.0250622733 25164.1952
147 -247.5521413178 0.275E-03 0.8061571661 0.0250608652 25287.5830
148 -247.5521498609 0.273E-03 0.8062445854 0.0250618219 25410.7941
149 -247.5521256915 0.272E-03 0.8060868332 0.0250579632 25487.8889
150 -247.5521147450 0.270E-03 0.8060522464 0.0250554532 25499.9675
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.092712 GB ] [ VIRT MEM : 17.534119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60061.729981 s ] [ CPU TIME: 4243937.778765 s ] <<<<< ..
* Number of generators 10485491
.. >>>>> [ RES MEM : 13.092712 GB ] [ VIRT MEM : 17.534119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60061.754383 s ] [ CPU TIME: 4243937.802494 s ] <<<<< ..
* Number of selectors 10485491
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.41530649
# PT2 -0.13680825 0.00027046
# rPT2 -0.13346424 0.00026384
#
# E+PT2 -247.55211475 0.00027046
# E+rPT2 -247.54877074 0.00026384
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.349791498420631E-003
E = -247.415306493779
Variance = 0.806052246433628
PT norm = 0.158289144217316
PT2 = -0.136808251265291
rPT2 = -0.133464244145298
E+PT2 = -247.552114745044 +/- 2.704553723248997E-004
E+rPT2 = -247.548770737924 +/- 2.638446256606431E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.667014109310
Vee = 287.674134233594
Vecp = 0.000000000000000E+000
T = 247.055596030043
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1342 -247.71699613
-0.1359 -247.58388381
-0.1369 -247.58373153
-0.1396 -247.60183939
-0.1521 -247.59665552
-0.1890 -247.58424574
-0.2423 -247.58467413
=========== ===================
Wall time: 16:41:37
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