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loc furan
2020-11-05 10:29:28 +01:00
Date: 05/11/2020 09:04:03
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : furan.localized
Task server running : tcp://172.28.1.111:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037607 s ] [ CPU TIME: 4.149611 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039386 s ] [ CPU TIME: 4.245029 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051197 s ] [ CPU TIME: 4.886654 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060062 s ] [ CPU TIME: 5.402099 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019722 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075722 s ] [ CPU TIME: 6.347797 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079001 s ] [ CPU TIME: 6.559345 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083791 s ] [ CPU TIME: 6.852736 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135533 s ] [ CPU TIME: 10.416248 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139734 s ] [ CPU TIME: 10.705188 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140950 s ] [ CPU TIME: 10.790763 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.314069 s ] [ CPU TIME: 21.766651 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021637 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317631 s ] [ CPU TIME: 21.991786 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021664 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.322758 s ] [ CPU TIME: 22.317857 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021675 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.325618 s ] [ CPU TIME: 22.501187 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 64.4195499420166 MB
Number of AO integrals : 5464954
cpu time : 233.352707000000 s
wall time : 3.71752405166626 s ( x 62.7710012785007 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.095184 GB ] [ VIRT MEM : 5.200661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.879550 s ] [ CPU TIME: 244.459291 s ] <<<<< ..
Buffers : 25.31765 MB / core
28.42105 % in 2.68202280998230 s 5.05679321289062 MB
95.78947 % in 4.22597098350525 s 123.165199279785 MB
Molecular integrals provided:
Size of MO map 122.694675445557 MB
Number of MO integrals: 6371874
cpu time : 318.243007000000 s
wall time : 4.87675619125366 s ( x 65.2571083153102 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.827808 GB ] [ VIRT MEM : 6.006111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.738031 s ] [ CPU TIME: 562.567517 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.827808 GB ] [ VIRT MEM : 6.006111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.748687 s ] [ CPU TIME: 563.312397 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.452671 GB ] [ VIRT MEM : 6.631603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.231671 s ] [ CPU TIME: 576.099238 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.452671 GB ] [ VIRT MEM : 6.631603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.232364 s ] [ CPU TIME: 576.099700 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.952747 GB ] [ VIRT MEM : 9.132095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.980950 s ] [ CPU TIME: 578.830102 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.952957 GB ] [ VIRT MEM : 9.132095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.009705 s ] [ CPU TIME: 579.973595 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.952957 GB ] [ VIRT MEM : 9.132095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.010515 s ] [ CPU TIME: 580.030370 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.952957 GB ] [ VIRT MEM : 11.632587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011685 s ] [ CPU TIME: 580.112047 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.015298 s ] [ CPU TIME: 580.353092 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.016090 s ] [ CPU TIME: 580.409051 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.017665 s ] [ CPU TIME: 580.519473 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.018426 s ] [ CPU TIME: 580.573244 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.597912 GB ] [ VIRT MEM : 13.536072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.531920 s ] [ CPU TIME: 608.667283 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.597912 GB ] [ VIRT MEM : 13.536072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.839670 s ] [ CPU TIME: 608.830596 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.601383 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.888668 s ] [ CPU TIME: 612.093719 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.601383 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.889925 s ] [ CPU TIME: 612.182286 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.601620 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.974051 s ] [ CPU TIME: 618.050696 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.601620 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.003108 s ] [ CPU TIME: 620.079423 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.069225 s ] [ CPU TIME: 624.756042 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.070075 s ] [ CPU TIME: 624.816095 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.223914 s ] [ CPU TIME: 635.711428 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.276420 s ] [ CPU TIME: 638.076679 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.276703 s ] [ CPU TIME: 638.076907 s ] <<<<< ..
* Nuclear repulsion energy 161.1082298389516
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.290721 s ] [ CPU TIME: 638.077491 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.289322 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.081264 s ] [ CPU TIME: 655.080103 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.289322 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.082055 s ] [ CPU TIME: 655.080648 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.289322 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.163864 s ] [ CPU TIME: 655.081583 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.289520 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.341125 s ] [ CPU TIME: 655.121375 s ] <<<<< ..
* Energy of state 1 -228.6415303935705
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 23.294472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.454598 s ] [ CPU TIME: 671.877906 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 23.294472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.455525 s ] [ CPU TIME: 671.944058 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 26.420456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.456532 s ] [ CPU TIME: 672.015383 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 26.420456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.456929 s ] [ CPU TIME: 672.045148 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 26.420456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.457321 s ] [ CPU TIME: 672.073399 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6415303935705
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.292080 GB ] [ VIRT MEM : 33.298016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.921594 s ] [ CPU TIME: 690.282196 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.291645 GB ] [ VIRT MEM : 33.298016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.385208 s ] [ CPU TIME: 702.905365 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.291645 GB ] [ VIRT MEM : 33.298016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.451101 s ] [ CPU TIME: 732.765174 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.291672 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.489354 s ] [ CPU TIME: 734.092349 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.3251816322189166E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64153039
# PT2 -0.64991943 0.00000000
# rPT2 -0.54983874 0.00000000
#
# E+PT2 -229.29144982 0.00000000
# E+rPT2 -229.19136913 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.641530393570
Variance = 2.49325306107387
PT norm = 0.426635986892198
PT2 = -0.649919427769477
rPT2 = -0.549838735020066
E+PT2 = -229.291449821340 +/- 0.000000000000000E+000
E+rPT2 = -229.191369128591 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.291672 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.491135 s ] [ CPU TIME: 734.220027 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 161.108229838952
Ven = -857.906954274985
Vee = 239.572950881132
Vecp = 0.000000000000000E+000
T = 228.584243161331
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.291710 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.538544 s ] [ CPU TIME: 737.573183 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.291710 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.563367 s ] [ CPU TIME: 739.323923 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.291710 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.567132 s ] [ CPU TIME: 739.584014 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.291950 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.638097 s ] [ CPU TIME: 784.255705 s ] <<<<< ..
* Energy of state 1 -228.6729234330966
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.292118 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.083946 s ] [ CPU TIME: 802.444538 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.292118 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.084333 s ] [ CPU TIME: 802.472772 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6729234330966
.. >>>>> [ RES MEM : 12.729530 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.230087 s ] [ CPU TIME: 833.404148 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.729530 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.230403 s ] [ CPU TIME: 833.404412 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) 0.4436166398227215E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -229.2844228079 0.00 2.3898502122 0.1686770172 0.3280
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.729706 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.460261 s ] [ CPU TIME: 879.552709 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.729706 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.460562 s ] [ CPU TIME: 879.552959 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 0.5356023689637448E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.67292343
# PT2 -0.61149937 0.00000000
# rPT2 -0.52324070 0.00000000
#
# E+PT2 -229.28442281 0.00000000
# E+rPT2 -229.19616413 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.672923433097
Variance = 2.38985021220623
PT norm = 0.410703076651984
PT2 = -0.611499374775047
rPT2 = -0.523240695068243
E+PT2 = -229.284422807872 +/- 0.000000000000000E+000
E+rPT2 = -229.196164128165 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.939474541909
Vee = 239.523245749627
Vecp = 0.000000000000000E+000
T = 228.635075520234
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5498 -229.29049209
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.729713 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.611508 s ] [ CPU TIME: 926.297551 s ] <<<<< ..
* Energy of state 1 -228.7055063801045
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.744501 s ] [ CPU TIME: 943.708822 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.744892 s ] [ CPU TIME: 943.737717 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7055063801045
.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.836789 s ] [ CPU TIME: 972.607439 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.837077 s ] [ CPU TIME: 972.607679 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) 0.4490318521857261E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -229.2819963314 0.00 2.2853436999 0.1573438334 0.3154
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.729912 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.427579 s ] [ CPU TIME: 1019.677012 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.729912 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.427869 s ] [ CPU TIME: 1019.677251 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 0.1109992243232703
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.70550638
# PT2 -0.57648995 0.00000000
# rPT2 -0.49811468 0.00000000
#
# E+PT2 -229.28199633 0.00000000
# E+rPT2 -229.20362106 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.705506380104
Variance = 2.28534369989124
PT norm = 0.396665896439840
PT2 = -0.576489951248313
rPT2 = -0.498114678293580
E+PT2 = -229.281996331353 +/- 0.000000000000000E+000
E+rPT2 = -229.203621058398 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.983953011754
Vee = 239.481379281627
Vecp = 0.000000000000000E+000
T = 228.688837511071
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5232 -229.35145215
-0.5498 -229.32081912
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.729912 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.637813 s ] [ CPU TIME: 1069.448973 s ] <<<<< ..
* Energy of state 1 -228.7386477618527
* S^2 of state 1 0.8544660692314202E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.477104 s ] [ CPU TIME: 1099.126413 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.477529 s ] [ CPU TIME: 1099.156861 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7386477618527
.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.575971 s ] [ CPU TIME: 1128.042270 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.576258 s ] [ CPU TIME: 1128.042505 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) 0.4598622769117355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -229.2775516142 0.00 2.1956001391 0.1422927218 0.3476
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.730057 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.178923 s ] [ CPU TIME: 1176.145562 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.730057 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.179214 s ] [ CPU TIME: 1176.145801 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 0.1681073302523923
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.73864776
# PT2 -0.53890385 0.00000000
# rPT2 -0.47177386 0.00000000
#
# E+PT2 -229.27755161 0.00000000
# E+rPT2 -229.21042163 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 8.544660692314202E-003
E = -228.738647761853
Variance = 2.19560013914959
PT norm = 0.377217075234113
PT2 = -0.538903852306763
rPT2 = -0.471773864964175
E+PT2 = -229.277551614159 +/- 0.000000000000000E+000
E+rPT2 = -229.210421626817 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.003760119202
Vee = 239.430071760039
Vecp = 0.000000000000000E+000
T = 228.726810758359
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4981 -229.33222236
-0.5232 -229.34120382
-0.5498 -229.32755301
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.730404 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.393405 s ] [ CPU TIME: 1236.841026 s ] <<<<< ..
* Energy of state 1 -228.7707796385509
* S^2 of state 1 0.1165872335396737E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 30
* Number of unique alpha determinants 30
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.551538 s ] [ CPU TIME: 1262.569592 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.551933 s ] [ CPU TIME: 1262.598354 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7707796385509
.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.682630 s ] [ CPU TIME: 1298.258403 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.682919 s ] [ CPU TIME: 1298.258639 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) 0.4815231263637543E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -229.2762778753 0.00 2.0832508591 0.1324030960 0.5001
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.730770 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.583390 s ] [ CPU TIME: 1363.628126 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.730770 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.583682 s ] [ CPU TIME: 1363.628368 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 0.2221217235888965
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.77077964
# PT2 -0.50549824 0.00000000
# rPT2 -0.44639426 0.00000000
#
# E+PT2 -229.27627788 0.00000000
# E+rPT2 -229.21717389 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.165872335396737E-002
E = -228.770779638551
Variance = 2.08325085906776
PT norm = 0.363872362293641
PT2 = -0.505498236753683
rPT2 = -0.446394255297331
E+PT2 = -229.276277875305 +/- 0.000000000000000E+000
E+rPT2 = -229.217173893848 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.963788314359
Vee = 239.344775694096
Vecp = 0.000000000000000E+000
T = 228.740003142760
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4718 -229.33593747
-0.4981 -229.33410174
-0.5232 -229.33862800
-0.5498 -229.33062022
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.731880 GB ] [ VIRT MEM : 36.749020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.658418 s ] [ CPU TIME: 1437.181434 s ] <<<<< ..
* Energy of state 1 -228.8089454216766
* S^2 of state 1 0.6458585930311921E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 47
* Number of unique alpha determinants 46
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.464877 s ] [ CPU TIME: 1468.714690 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.465263 s ] [ CPU TIME: 1468.743000 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8089454216766
.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.592293 s ] [ CPU TIME: 1504.541526 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.592595 s ] [ CPU TIME: 1504.541775 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) 0.5248448252677918E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -229.2766478795 0.00 1.9685094511 0.1199359474 0.7279
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.733204 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.583647 s ] [ CPU TIME: 1589.526411 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.733204 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.583936 s ] [ CPU TIME: 1589.526650 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 0.2839834659065160
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.80894542
# PT2 -0.46770246 0.00000000
# rPT2 -0.41761536 0.00000000
#
# E+PT2 -229.27664788 0.00000000
# E+rPT2 -229.22656079 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 6.458585930311921E-003
E = -228.808945421677
Variance = 1.96850945112550
PT norm = 0.346317697212397
PT2 = -0.467702457869671
rPT2 = -0.417615363587916
E+PT2 = -229.276647879546 +/- 0.000000000000000E+000
E+rPT2 = -229.226560785265 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.989997925573
Vee = 239.291401817004
Vecp = 0.000000000000000E+000
T = 228.781420847940
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4464 -229.36277555
-0.4718 -229.35101788
-0.4981 -229.34445941
-0.5232 -229.34417204
-0.5498 -229.33736161
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.734264 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.788017 s ] [ CPU TIME: 1650.246349 s ] <<<<< ..
* Energy of state 1 -228.8534920535729
* S^2 of state 1 0.7878553758968067E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 87
* Number of unique alpha determinants 88
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.240581 s ] [ CPU TIME: 1675.247351 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.240968 s ] [ CPU TIME: 1675.275655 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8534920535729
.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.377460 s ] [ CPU TIME: 1711.134853 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.377761 s ] [ CPU TIME: 1711.135102 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) 0.6114882230758667E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
140 -229.2698586444 0.368E-02 1.7882261128 0.1051307381 1.0190
154 -229.2747793588 0.00 1.8091739812 0.1060004686 1.1433
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.734787 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.291823 s ] [ CPU TIME: 1833.736132 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.734787 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.292117 s ] [ CPU TIME: 1833.736375 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 0.3555794397175895
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.85349205
# PT2 -0.42128731 0.00000000
# rPT2 -0.38091060 0.00000000
#
# E+PT2 -229.27477936 0.00000000
# E+rPT2 -229.23440266 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 7.878553758968067E-003
E = -228.853492053573
Variance = 1.80917398117032
PT norm = 0.325577131501532
PT2 = -0.421287305230911
rPT2 = -0.380910602850516
E+PT2 = -229.274779358804 +/- 0.000000000000000E+000
E+rPT2 = -229.234402656423 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.992602304682
Vee = 239.219552029497
Vecp = 0.000000000000000E+000
T = 228.811328382661
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4176 -229.31578316
-0.4464 -229.33430171
-0.4718 -229.33732312
-0.4981 -229.33736649
-0.5232 -229.33884099
-0.5498 -229.33546057
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.742996 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.477233 s ] [ CPU TIME: 1910.174805 s ] <<<<< ..
* Energy of state 1 -228.9016550014650
* S^2 of state 1 0.1534311319640694E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 138
* Number of unique alpha determinants 138
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.029181 s ] [ CPU TIME: 1944.771954 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.029570 s ] [ CPU TIME: 1944.799967 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9016550014650
.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.559304 s ] [ CPU TIME: 1986.897028 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.559610 s ] [ CPU TIME: 1986.897281 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) 0.7847750186920166E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
136 -229.2702349153 0.395E-02 1.6220613160 0.0905573360 1.0099
313 -229.2756160041 0.00 1.6605108570 0.0911708641 1.8282
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.743351 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.553419 s ] [ CPU TIME: 2153.488556 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.743351 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.553754 s ] [ CPU TIME: 2153.488840 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 0.4298129707610339
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.90165500
# PT2 -0.37396100 0.00000000
# rPT2 -0.34271535 0.00000000
#
# E+PT2 -229.27561600 0.00000000
# E+rPT2 -229.24437035 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.534311319640694E-002
E = -228.901655001465
Variance = 1.66051085702921
PT norm = 0.301945134336928
PT2 = -0.373961002596852
rPT2 = -0.342715348148750
E+PT2 = -229.275616004062 +/- 0.000000000000000E+000
E+rPT2 = -229.244370349614 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.021490734235
Vee = 239.158254869068
Vecp = 0.000000000000000E+000
T = 228.853351024751
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3809 -229.33380768
-0.4176 -229.32562490
-0.4464 -229.33230751
-0.4718 -229.33450101
-0.4981 -229.33511821
-0.5232 -229.33648810
-0.5498 -229.33459113
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.755398 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.909002 s ] [ CPU TIME: 2223.310404 s ] <<<<< ..
* Energy of state 1 -228.9597874422432
* S^2 of state 1 0.1613169387755102E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 200
* Number of unique alpha determinants 200
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.435450 s ] [ CPU TIME: 2247.028378 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.435851 s ] [ CPU TIME: 2247.056933 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9597874422432
.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166.555638 s ] [ CPU TIME: 2282.425386 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166.555929 s ] [ CPU TIME: 2282.425625 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) 0.1131348609924316E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.1924480867 0.835E-01 1.1571720793 0.0538311709 1.0964
361 -229.2778768444 0.396E-02 1.4839817130 0.0749924506 2.1270
594 -229.2793091080 0.325E-02 1.4812565884 0.0753944945 3.1570
630 -229.2793985213 0.00 1.4741215221 0.0756100288 3.3328
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753002 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.533685 s ] [ CPU TIME: 2556.195782 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.753002 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.533982 s ] [ CPU TIME: 2556.196026 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 0.5157515179837435
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.95978744
# PT2 -0.31961108 0.00000000
# rPT2 -0.29714401 0.00000000
#
# E+PT2 -229.27939852 0.00000000
# E+rPT2 -229.25693145 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.613169387755102E-002
E = -228.959787442243
Variance = 1.47412152214635
PT norm = 0.274972778206137
PT2 = -0.319611079007427
rPT2 = -0.297144011735879
E+PT2 = -229.279398521251 +/- 0.000000000000000E+000
E+rPT2 = -229.256931453979 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.031988589638
Vee = 239.077001512746
Vecp = 0.000000000000000E+000
T = 228.886969795697
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3427 -229.33883506
-0.3809 -229.33681842
-0.4176 -229.33175795
-0.4464 -229.33405760
-0.4718 -229.33504323
-0.4981 -229.33534159
-0.5232 -229.33620767
=========== ===================
* Number of unique alpha determinants 338
* Number of unique beta determinants 337
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.599654 s ] [ CPU TIME: 2629.206865 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.600742 s ] [ CPU TIME: 2629.271486 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.601913 s ] [ CPU TIME: 2629.355221 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.602696 s ] [ CPU TIME: 2629.411170 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.603057 s ] [ CPU TIME: 2629.437175 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) 0.2820622175931931E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9600063077 0.016195 0.142E-01
2 -229.0177865780 0.016311 0.217E-03
3 -229.0186258531 0.016556 0.971E-05
4 -229.0186676277 0.016636 0.521E-06
5 -229.0186691873 0.016627 0.248E-07
6 -229.0186692851 0.016623 0.129E-08
7 -229.0186692905 0.016621 0.699E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.755035 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.643687 s ] [ CPU TIME: 2632.336267 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.755035 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.644085 s ] [ CPU TIME: 2632.365165 s ] <<<<< ..
* Energy of state 1 -229.0186692904880
* S^2 of state 1 0.1662144714138146E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.537067 s ] [ CPU TIME: 2685.589344 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.537421 s ] [ CPU TIME: 2685.616035 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0186692904880
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.043706 s ] [ CPU TIME: 2727.679107 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.044001 s ] [ CPU TIME: 2727.679349 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1824638843536377E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.2857858383 0.524E-04 1.2865201453 0.0610780331 1.8163
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753696 GB ] [ VIRT MEM : 36.887226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.192156 s ] [ CPU TIME: 2927.537093 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.753696 GB ] [ VIRT MEM : 36.887226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.192454 s ] [ CPU TIME: 2927.537341 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5984369529775269
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.01866929
# PT2 -0.26725657 0.00015368
# rPT2 -0.25187179 0.00014483
#
# E+PT2 -229.28592587 0.00015368
# E+rPT2 -229.27054108 0.00014483
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.662144714138146E-002
E = -229.018669290488
Variance = 1.28868186447769
PT norm = 0.247147335638685
PT2 = -0.267256574962223
rPT2 = -0.251871791197981
E+PT2 = -229.285925865450 +/- 1.536800570760004E-004
E+rPT2 = -229.270541081686 +/- 1.448333731456806E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.025932512953
Vee = 238.984465747354
Vecp = 0.000000000000000E+000
T = 228.914567636159
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2971 -229.34625818
-0.3427 -229.34290856
-0.3809 -229.34060878
-0.4176 -229.33676538
-0.4464 -229.33725307
-0.4718 -229.33741122
-0.4981 -229.33729637
=========== ===================
* Number of unique alpha determinants 604
* Number of unique beta determinants 603
.. >>>>> [ RES MEM : 12.753815 GB ] [ VIRT MEM : 36.887226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.240521 s ] [ CPU TIME: 3004.773721 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) 0.5303967744112015E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0187305253 0.016591 0.139E-01
2 -229.0720511476 0.015246 0.267E-03
3 -229.0730697091 0.015574 0.265E-04
4 -229.0731368967 0.015457 0.515E-05
5 -229.0731434883 0.015456 0.175E-06
6 -229.0731440217 0.015452 0.790E-08
7 -229.0731440535 0.015449 0.588E-09
8 -229.0731440559 0.015448 0.462E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.756516 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.304858 s ] [ CPU TIME: 3009.373812 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.756516 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.305231 s ] [ CPU TIME: 3009.401759 s ] <<<<< ..
* Energy of state 1 -229.0731440559406
* S^2 of state 1 0.1544819923848323E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.536444 s ] [ CPU TIME: 3055.752351 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.536847 s ] [ CPU TIME: 3055.781571 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0731440559406
.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.065441 s ] [ CPU TIME: 3097.875400 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.065754 s ] [ CPU TIME: 3097.875658 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3210974931716919E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.2967622272 0.470E-03 1.1510609130 0.0483121387 3.3618
14 -229.2968329728 0.115E-03 1.1503505170 0.0483441928 4.3671
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.783127 GB ] [ VIRT MEM : 36.914600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.372864 s ] [ CPU TIME: 3473.684723 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.783127 GB ] [ VIRT MEM : 36.914600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.373161 s ] [ CPU TIME: 3473.684968 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6682326277733430
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.07314406
# PT2 -0.22372221 0.00006704
# rPT2 -0.21340482 0.00006395
#
# E+PT2 -229.29686626 0.00006704
# E+rPT2 -229.28654887 0.00006395
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.544819923848323E-002
E = -229.073144055941
Variance = 1.15074041222953
PT norm = 0.219878537589419
PT2 = -0.223722208215719
rPT2 = -0.213404817015714
E+PT2 = -229.296866264156 +/- 6.704338944128543E-005
E+rPT2 = -229.286548872956 +/- 6.395155121138090E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.041211984131
Vee = 238.916260872673
Vecp = 0.000000000000000E+000
T = 228.943577216566
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2519 -229.37535596
-0.2971 -229.36083225
-0.3427 -229.35364521
-0.3809 -229.34951876
-0.4176 -229.34521917
-0.4464 -229.34426124
-0.4718 -229.34351043
=========== ===================
* Number of unique alpha determinants 1070
* Number of unique beta determinants 1070
.. >>>>> [ RES MEM : 12.783398 GB ] [ VIRT MEM : 36.914600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.640780 s ] [ CPU TIME: 3539.275549 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) 0.1007568463683128E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0731660585 0.015457 0.133E-01
2 -229.1268256635 0.012878 0.317E-03
3 -229.1279404563 0.013159 0.497E-04
4 -229.1280166735 0.013024 0.851E-05
5 -229.1280279755 0.013037 0.442E-06
6 -229.1280294735 0.013042 0.502E-07
7 -229.1280296554 0.013046 0.554E-08
8 -229.1280296766 0.013046 0.602E-09
9 -229.1280296789 0.013046 0.589E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.791294 GB ] [ VIRT MEM : 37.104549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.731120 s ] [ CPU TIME: 3545.749646 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.789841 GB ] [ VIRT MEM : 37.102249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.731803 s ] [ CPU TIME: 3545.798910 s ] <<<<< ..
* Energy of state 1 -229.1280296788918
* S^2 of state 1 0.1304622467099120E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.790798 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.256664 s ] [ CPU TIME: 3573.610061 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.790798 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.257067 s ] [ CPU TIME: 3573.639551 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.1280296788918
.. >>>>> [ RES MEM : 12.791283 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.401881 s ] [ CPU TIME: 3609.431657 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.791283 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.402184 s ] [ CPU TIME: 3609.431907 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5983608365058899E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3101577726 0.582E-03 1.0183638026 0.0363958471 6.4578
20 -229.3103000008 0.149E-03 1.0185719591 0.0364220647 7.5799
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.852234 GB ] [ VIRT MEM : 37.159214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.198521 s ] [ CPU TIME: 4228.125491 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.852234 GB ] [ VIRT MEM : 37.159214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.198828 s ] [ CPU TIME: 4228.125745 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7339619089021255
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.12802968
# PT2 -0.18209091 0.00015656
# rPT2 -0.17569469 0.00015106
#
# E+PT2 -229.31012059 0.00015656
# E+rPT2 -229.30372437 0.00015106
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.304622467099120E-002
E = -229.128029678892
Variance = 1.01674970587454
PT norm = 0.190801653489438
PT2 = -0.182090907831368
rPT2 = -0.175694694856374
E+PT2 = -229.310120586723 +/- 1.565618692810340E-004
E+rPT2 = -229.303724373748 +/- 1.510624016161684E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.165117342065
Vee = 238.918974708652
Vecp = 0.000000000000000E+000
T = 229.009883115569
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2134 -229.38374651
-0.2519 -229.37999477
-0.2971 -229.37010273
-0.3427 -229.36288929
-0.3809 -229.35819213
-0.4176 -229.35375083
-0.4464 -229.35195912
=========== ===================
* Number of unique alpha determinants 2027
* Number of unique beta determinants 2027
.. >>>>> [ RES MEM : 12.852871 GB ] [ VIRT MEM : 37.159214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.616324 s ] [ CPU TIME: 4316.586402 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) 0.1969297230243683E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.1280342924 0.013054 0.108E-01
2 -229.1737771897 0.010408 0.259E-03
3 -229.1747858226 0.010769 0.344E-04
4 -229.1748571238 0.010783 0.671E-05
5 -229.1748676922 0.010846 0.984E-06
6 -229.1748699675 0.010872 0.850E-07
7 -229.1748703167 0.010880 0.122E-07
8 -229.1748703682 0.010879 0.179E-08
9 -229.1748703753 0.010879 0.217E-09
10 -229.1748703761 0.010878 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.868633 GB ] [ VIRT MEM : 37.394993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.838698 s ] [ CPU TIME: 4332.539817 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.865437 GB ] [ VIRT MEM : 37.390404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.839575 s ] [ CPU TIME: 4332.603035 s ] <<<<< ..
* Energy of state 1 -229.1748703760869
* S^2 of state 1 0.1087820117689722E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.866432 GB ] [ VIRT MEM : 37.388580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.306093 s ] [ CPU TIME: 4367.068650 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.866432 GB ] [ VIRT MEM : 37.388580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.306519 s ] [ CPU TIME: 4367.099081 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 90
* pt2_n_tasks_max 2
* PT2 Energy denominator -229.1748703760869
.. >>>>> [ RES MEM : 12.865898 GB ] [ VIRT MEM : 37.387352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.436535 s ] [ CPU TIME: 4403.008263 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.865898 GB ] [ VIRT MEM : 37.387352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.436850 s ] [ CPU TIME: 4403.008525 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 90
* pt2_n_tasks_max 2
* Number of tasks 10523
* Number of fragmented tasks 283
* Number of threads for PT2 72
* Memory (Gb) 0.1153249919414520
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3218613265 0.128E-02 0.8927819582 0.0270929925 6.4677
9 -229.3223072832 0.412E-03 0.8975029664 0.0271255279 7.9034
14 -229.3221715859 0.392E-03 0.8956353491 0.0271204690 9.2744
19 -229.3223717820 0.316E-03 0.8985590389 0.0271262797 10.3369
22 -229.3225742374 0.299E-03 0.9001489582 0.0271518102 11.7459
28 -229.3224443703 0.210E-03 0.8987676800 0.0271401828 12.8706
30 -229.3224767374 0.179E-03 0.8989663340 0.0271453546 13.9518
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.014889 GB ] [ VIRT MEM : 37.525009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.285335 s ] [ CPU TIME: 5430.006925 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.014889 GB ] [ VIRT MEM : 37.525009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.285640 s ] [ CPU TIME: 5430.007199 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 90
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7871860628385002
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.17487038
# PT2 -0.14760636 0.00017874
# rPT2 -0.14370543 0.00017401
#
# E+PT2 -229.32247674 0.00017874
# E+rPT2 -229.31857580 0.00017401
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.087820117689722E-002
E = -229.174870376087
Variance = 0.898966334043991
PT norm = 0.164758473509065
PT2 = -0.147606361319605
rPT2 = -0.143705426558724
E+PT2 = -229.322476737406 +/- 1.787376373058297E-004
E+rPT2 = -229.318575802646 +/- 1.740139664815471E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.116458657773
Vee = 238.824705638303
Vecp = 0.000000000000000E+000
T = 229.008652804432
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1757 -229.38529289
-0.2134 -229.38453660
-0.2519 -229.38212108
-0.2971 -229.37520780
-0.3427 -229.36907118
-0.3809 -229.36463186
-0.4176 -229.36046180
=========== ===================
* Number of unique alpha determinants 3882
* Number of unique beta determinants 3882
.. >>>>> [ RES MEM : 13.015301 GB ] [ VIRT MEM : 37.525009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.534758 s ] [ CPU TIME: 5494.691076 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) 0.3875325247645378E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.1748730881 0.010872 0.848E-02
2 -229.2122726594 0.006790 0.298E-03
3 -229.2132564668 0.006836 0.613E-04
4 -229.2133481364 0.006739 0.953E-05
5 -229.2133655668 0.006702 0.792E-06
6 -229.2133684330 0.006673 0.895E-07
7 -229.2133688116 0.006662 0.114E-07
8 -229.2133688621 0.006659 0.158E-08
9 -229.2133688689 0.006658 0.219E-09
10 -229.2133688698 0.006658 0.262E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.042599 GB ] [ VIRT MEM : 37.858395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.102479 s ] [ CPU TIME: 5535.453788 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.032558 GB ] [ VIRT MEM : 37.844524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.104192 s ] [ CPU TIME: 5535.577236 s ] <<<<< ..
* Energy of state 1 -229.2133688698277
* S^2 of state 1 0.6657801233684976E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.030899 GB ] [ VIRT MEM : 37.839153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.485651 s ] [ CPU TIME: 5585.827834 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.030899 GB ] [ VIRT MEM : 37.839153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.486042 s ] [ CPU TIME: 5585.855623 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.2133688698277
.. >>>>> [ RES MEM : 13.030140 GB ] [ VIRT MEM : 37.835243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 298.616098 s ] [ CPU TIME: 5621.535314 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.030140 GB ] [ VIRT MEM : 37.835243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 298.616440 s ] [ CPU TIME: 5621.535601 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21152
* Number of fragmented tasks 336
* Number of threads for PT2 72
* Memory (Gb) 0.2262656152248383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3337154369 0.220E-03 0.7959783336 0.0202217527 8.3403
6 -229.3336123829 0.308E-03 0.7946402030 0.0202130439 9.7329
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.292824 GB ] [ VIRT MEM : 38.063602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 318.639364 s ] [ CPU TIME: 6486.906600 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.292824 GB ] [ VIRT MEM : 38.063602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 318.639734 s ] [ CPU TIME: 6486.906913 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 0.8284417788962408
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.21336887
# PT2 -0.12043904 0.00030985
# rPT2 -0.11805035 0.00030370
#
# E+PT2 -229.33380791 0.00030985
# E+rPT2 -229.33141922 0.00030370
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 6.657801233684976E-003
E = -229.213368869828
Variance = 0.796586659191533
PT norm = 0.142247801769098
PT2 = -0.120439035202375
rPT2 = -0.118050352763782
E+PT2 = -229.333807905030 +/- 3.098497836059084E-004
E+rPT2 = -229.331419222592 +/- 3.037044941201742E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.094329756983
Vee = 238.756560710685
Vecp = 0.000000000000000E+000
T = 229.016170337519
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1437 -229.39051748
-0.1757 -229.38786768
-0.2134 -229.38640227
-0.2519 -229.38427501
-0.2971 -229.37892303
-0.3427 -229.37369646
-0.3809 -229.36965332
=========== ===================
* Number of unique alpha determinants 7483
* Number of unique beta determinants 7486
.. >>>>> [ RES MEM : 13.295197 GB ] [ VIRT MEM : 38.063602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.516293 s ] [ CPU TIME: 6585.538883 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) 0.7656067237257957E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2133696087 0.006658 0.590E-02
2 -229.2411445284 0.004506 0.281E-03
3 -229.2418550578 0.004612 0.674E-04
4 -229.2419423543 0.004612 0.558E-05
5 -229.2419569493 0.004610 0.393E-06
6 -229.2419586742 0.004609 0.478E-07
7 -229.2419588860 0.004608 0.681E-08
8 -229.2419589163 0.004608 0.107E-08
9 -229.2419589211 0.004607 0.158E-09
10 -229.2419589218 0.004607 0.201E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.338512 GB ] [ VIRT MEM : 38.108463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.153982 s ] [ CPU TIME: 6703.093717 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.318459 GB ] [ VIRT MEM : 38.080624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.156847 s ] [ CPU TIME: 6703.299811 s ] <<<<< ..
* Energy of state 1 -229.2419589218215
* S^2 of state 1 0.4606838240856809E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.305202 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.036956 s ] [ CPU TIME: 6763.180230 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.305202 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.037464 s ] [ CPU TIME: 6763.216611 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.2419589218215
.. >>>>> [ RES MEM : 13.306454 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 334.558717 s ] [ CPU TIME: 6805.822487 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.306454 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 334.559116 s ] [ CPU TIME: 6805.822827 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 46668
* Number of fragmented tasks 4712
* Number of threads for PT2 72
* Memory (Gb) 0.4481462657451630
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3441935446 0.134E-02 0.7235614046 0.0157690115 9.4407
5 -229.3435471224 0.805E-03 0.7208716023 0.0156444875 11.5729
6 -229.3438064203 0.793E-03 0.7244302316 0.0156663228 13.2003
7 -229.3441770205 0.720E-03 0.7285072080 0.0156995348 14.3860
8 -229.3439467958 0.687E-03 0.7270368696 0.0156599451 16.0251
11 -229.3439574282 0.489E-03 0.7284851556 0.0156425360 17.0311
12 -229.3442003789 0.485E-03 0.7300724001 0.0156809353 19.0631
14 -229.3441194239 0.496E-03 0.7283074490 0.0156881434 20.3881
15 -229.3441460372 0.462E-03 0.7279141109 0.0157002309 21.6083
19 -229.3440390223 0.317E-03 0.7269286030 0.0156857604 24.1759
24 -229.3440337981 0.240E-03 0.7270269691 0.0156821364 26.0111
27 -229.3439019262 0.243E-03 0.7252136687 0.0156758370 28.0221
28 -229.3439238375 0.235E-03 0.7250185392 0.0156843954 29.0894
29 -229.3439934795 0.227E-03 0.7256858190 0.0156924116 30.3521
32 -229.3440213824 0.198E-03 0.7259958610 0.0156953737 32.2254
34 -229.3440146339 0.190E-03 0.7257200180 0.0156974542 34.1274
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.599361 GB ] [ VIRT MEM : 38.307198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.781677 s ] [ CPU TIME: 9317.831680 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.599361 GB ] [ VIRT MEM : 38.307198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.782079 s ] [ CPU TIME: 9317.832024 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 0.8561643004584674
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.24195892
# PT2 -0.10215269 0.00017332
# rPT2 -0.10057265 0.00017064
#
# E+PT2 -229.34411161 0.00017332
# E+rPT2 -229.34253158 0.00017064
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.606838240856809E-003
E = -229.241958921822
Variance = 0.726502164365699
PT norm = 0.125340919753832
PT2 = -0.102152685717857
rPT2 = -0.100572654500940
E+PT2 = -229.344111607539 +/- 1.733165137812393E-004
E+rPT2 = -229.342531576323 +/- 1.706357668164673E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.101057511767
Vee = 238.715671260538
Vecp = 0.000000000000000E+000
T = 229.035197490456
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1181 -229.40647586
-0.1437 -229.39742934
-0.1757 -229.39275388
-0.2134 -229.39008809
-0.2519 -229.38759567
-0.2971 -229.38282187
-0.3427 -229.37806436
=========== ===================
* Number of unique alpha determinants 14262
* Number of unique beta determinants 14255
.. >>>>> [ RES MEM : 13.604408 GB ] [ VIRT MEM : 38.307198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.334971 s ] [ CPU TIME: 9426.953625 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) 0.1508993171155453
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2419594559 0.004607 0.401E-02
2 -229.2623937198 0.003289 0.246E-03
3 -229.2629694655 0.003378 0.551E-04
4 -229.2630479351 0.003388 0.507E-05
5 -229.2630623214 0.003384 0.458E-06
6 -229.2630645267 0.003384 0.785E-07
7 -229.2630649178 0.003385 0.147E-07
8 -229.2630649892 0.003385 0.233E-08
9 -229.2630650000 0.003385 0.314E-09
10 -229.2630650014 0.003385 0.417E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.687298 GB ] [ VIRT MEM : 38.405926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.037109 s ] [ CPU TIME: 9764.666420 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.647163 GB ] [ VIRT MEM : 38.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.042640 s ] [ CPU TIME: 9765.064681 s ] <<<<< ..
* Energy of state 1 -229.2630650013845
* S^2 of state 1 0.3384535264101048E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.616505 GB ] [ VIRT MEM : 38.315056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.026478 s ] [ CPU TIME: 9833.754645 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.616505 GB ] [ VIRT MEM : 38.315056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.027076 s ] [ CPU TIME: 9833.797380 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.2630650013845
.. >>>>> [ RES MEM : 13.626175 GB ] [ VIRT MEM : 38.324844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393.591537 s ] [ CPU TIME: 9877.231557 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.626175 GB ] [ VIRT MEM : 38.324844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393.592036 s ] [ CPU TIME: 9877.231996 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 95604
* Number of fragmented tasks 5783
* Number of threads for PT2 72
* Memory (Gb) 0.8919075667858124
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3516657978 0.145E-02 0.6617450303 0.0127068974 15.5675
4 -229.3513098458 0.125E-02 0.6597678315 0.0126605983 16.9895
5 -229.3517160682 0.105E-02 0.6659909062 0.0126703016 20.0105
6 -229.3517431902 0.734E-03 0.6673061390 0.0126522873 21.7535
7 -229.3519039401 0.637E-03 0.6680030883 0.0126886631 23.5785
8 -229.3513562102 0.771E-03 0.6631648341 0.0126228823 25.7845
9 -229.3512009691 0.696E-03 0.6604476227 0.0126254263 27.2055
10 -229.3512713396 0.602E-03 0.6602527913 0.0126479065 28.2654
12 -229.3514908176 0.513E-03 0.6640452021 0.0126452348 29.4345
14 -229.3515165839 0.430E-03 0.6635147528 0.0126582959 32.4117
17 -229.3516979095 0.373E-03 0.6653012766 0.0126747910 34.0670
19 -229.3514651473 0.389E-03 0.6632259538 0.0126478753 37.4427
20 -229.3514652979 0.354E-03 0.6639010805 0.0126387002 39.2346
24 -229.3512565766 0.313E-03 0.6619893580 0.0126153423 41.3480
27 -229.3514122456 0.320E-03 0.6632879190 0.0126356558 43.2525
28 -229.3514027591 0.321E-03 0.6628577645 0.0126388551 46.3334
30 -229.3514773253 0.296E-03 0.6635269736 0.0126470094 48.1155
32 -229.3515453331 0.274E-03 0.6637785796 0.0126598212 50.4457
34 -229.3515579732 0.273E-03 0.6636988472 0.0126639486 52.4616
37 -229.3516692232 0.258E-03 0.6650141187 0.0126726273 54.0935
39 -229.3516770874 0.244E-03 0.6652231820 0.0126720198 55.6565
40 -229.3517267946 0.243E-03 0.6659345835 0.0126743936 56.7025
42 -229.3517271789 0.234E-03 0.6658551347 0.0126760286 57.8745
43 -229.3517025090 0.230E-03 0.6656408284 0.0126730087 59.4157
45 -229.3517153077 0.213E-03 0.6660389938 0.0126707267 60.4975
47 -229.3516225361 0.210E-03 0.6651752912 0.0126607090 62.1655
50 -229.3517033468 0.207E-03 0.6659590836 0.0126689715 64.7306
51 -229.3517070344 0.203E-03 0.6659495395 0.0126699028 65.7385
55 -229.3516717928 0.188E-03 0.6652635803 0.0126712107 67.1853
58 -229.3516567118 0.171E-03 0.6650385344 0.0126703987 68.4125
60 -229.3516814070 0.163E-03 0.6652661321 0.0126739319 69.6338
63 -229.3517612472 0.163E-03 0.6660627768 0.0126819141 71.2565
67 -229.3518012319 0.150E-03 0.6666736194 0.0126834262 72.2879
69 -229.3518051782 0.144E-03 0.6667151048 0.0126843066 73.6220
70 -229.3517953804 0.143E-03 0.6665980408 0.0126835474 75.4197
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.304726 GB ] [ VIRT MEM : 38.896481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.341494 s ] [ CPU TIME: 15305.254365 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.304726 GB ] [ VIRT MEM : 38.896481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.341972 s ] [ CPU TIME: 15305.254801 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 0.8761217853863088
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.26306500
# PT2 -0.08874065 0.00014074
# rPT2 -0.08762917 0.00013898
#
# E+PT2 -229.35180566 0.00014074
# E+rPT2 -229.35069417 0.00013898
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.384535264101048E-003
E = -229.263065001384
Variance = 0.666754278110814
PT norm = 0.112623097638764
PT2 = -8.874065447227689E-002
rPT2 = -8.762916940676108E-002
E+PT2 = -229.351805655857 +/- 1.407406515311864E-004
E+rPT2 = -229.350694170791 +/- 1.389778615989040E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.079186805631
Vee = 238.659271512301
Vecp = 0.000000000000000E+000
T = 229.048620452994
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1006 -229.40595605
-0.1181 -229.40624179
-0.1437 -229.40032193
-0.1757 -229.39583830
-0.2134 -229.39288567
-0.2519 -229.39029528
-0.2971 -229.38594817
=========== ===================
* Number of unique beta determinants 26716
* Number of unique alpha determinants 26713
.. >>>>> [ RES MEM : 14.319447 GB ] [ VIRT MEM : 38.899448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.799983 s ] [ CPU TIME: 15506.359730 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) 0.2963329441845417
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2630651130 0.003385 0.260E-02
2 -229.2772229330 0.002457 0.185E-03
3 -229.2776571388 0.002503 0.416E-04
4 -229.2777221541 0.002504 0.460E-05
5 -229.2777358043 0.002490 0.460E-06
6 -229.2777381335 0.002489 0.892E-07
7 -229.2777386006 0.002490 0.191E-07
8 -229.2777386976 0.002490 0.331E-08
9 -229.2777387126 0.002490 0.460E-09
10 -229.2777387147 0.002490 0.678E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.510902 GB ] [ VIRT MEM : 39.123116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574.002612 s ] [ CPU TIME: 16663.600774 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.430473 GB ] [ VIRT MEM : 39.012268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574.013624 s ] [ CPU TIME: 16664.391977 s ] <<<<< ..
* Energy of state 1 -229.2777387146714
* S^2 of state 1 0.2489882762096689E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.332066 GB ] [ VIRT MEM : 38.910156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 577.039126 s ] [ CPU TIME: 16743.554847 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.332066 GB ] [ VIRT MEM : 38.910156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 577.039932 s ] [ CPU TIME: 16743.613016 s ] <<<<< ..
* Number of selectors 163832
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.2777387146714
.. >>>>> [ RES MEM : 14.355225 GB ] [ VIRT MEM : 38.930183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.217775 s ] [ CPU TIME: 16782.521719 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.355225 GB ] [ VIRT MEM : 38.930183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.218438 s ] [ CPU TIME: 16782.522323 s ] <<<<< ..
* Number of selectors 163832
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 188704
* Number of fragmented tasks 6696
* Number of threads for PT2 72
* Memory (Gb) 1.779429952204227
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3586578008 0.177E-02 0.6315164732 0.0109475327 28.2497
4 -229.3582623122 0.132E-02 0.6329271541 0.0108397057 30.2082
5 -229.3578033441 0.119E-02 0.6272292077 0.0108062592 32.4784
6 -229.3576669582 0.918E-03 0.6279412588 0.0107605276 36.0472
7 -229.3581365900 0.914E-03 0.6331524927 0.0108026441 40.1710
8 -229.3579482236 0.761E-03 0.6291741896 0.0108136707 43.7966
9 -229.3576757545 0.749E-03 0.6259362878 0.0107949571 46.2192
11 -229.3578164983 0.673E-03 0.6276318768 0.0108072343 49.7462
12 -229.3577432835 0.624E-03 0.6264299627 0.0108079770 52.1112
15 -229.3573941404 0.510E-03 0.6224713549 0.0107743645 57.0962
17 -229.3575840169 0.508E-03 0.6247077130 0.0107877000 58.9768
18 -229.3576031352 0.479E-03 0.6247666915 0.0107908175 60.9052
19 -229.3575669678 0.472E-03 0.6239731665 0.0107936207 64.0282
20 -229.3575276919 0.440E-03 0.6230558398 0.0107974839 67.7142
24 -229.3575274382 0.416E-03 0.6232730785 0.0107939748 69.2525
26 -229.3575084201 0.385E-03 0.6235527399 0.0107865372 71.1062
27 -229.3575514062 0.377E-03 0.6239288582 0.0107917413 76.0392
29 -229.3576419087 0.351E-03 0.6244834809 0.0108048526 78.2572
30 -229.3576180253 0.338E-03 0.6242233705 0.0108016272 81.1095
31 -229.3575979254 0.321E-03 0.6242017213 0.0107973541 83.6003
34 -229.3575659798 0.288E-03 0.6236390976 0.0107972110 88.3362
36 -229.3576140283 0.288E-03 0.6238899029 0.0108046372 89.9515
39 -229.3577193683 0.289E-03 0.6254257104 0.0108085040 91.6932
41 -229.3578052292 0.274E-03 0.6263881587 0.0108157313 95.8982
43 -229.3577855303 0.247E-03 0.6261002957 0.0108151252 99.5292
46 -229.3577539735 0.223E-03 0.6259582520 0.0108091656 101.7762
47 -229.3577738750 0.219E-03 0.6259249896 0.0108142376 105.5682
51 -229.3578085637 0.225E-03 0.6263188261 0.0108168429 107.3411
53 -229.3579047588 0.213E-03 0.6270926807 0.0108291650 108.6052
54 -229.3578692688 0.212E-03 0.6267580344 0.0108251749 109.9592
55 -229.3578378629 0.210E-03 0.6264061777 0.0108224831 111.4959
58 -229.3579279496 0.210E-03 0.6272122209 0.0108327795 113.3457
60 -229.3579278020 0.189E-03 0.6270408343 0.0108350105 116.0562
63 -229.3579351256 0.181E-03 0.6271712189 0.0108350702 119.8676
68 -229.3579006596 0.172E-03 0.6268139098 0.0108310998 121.1044
74 -229.3578783540 0.162E-03 0.6266213606 0.0108277241 126.8634
77 -229.3578847651 0.157E-03 0.6266331325 0.0108289172 129.4322
80 -229.3578900634 0.145E-03 0.6266321750 0.0108300421 131.5502
82 -229.3578722080 0.142E-03 0.6264688660 0.0108280386 134.6944
89 -229.3579627672 0.148E-03 0.6272144991 0.0108395838 138.6008
91 -229.3579199007 0.148E-03 0.6267566106 0.0108355063 140.9630
96 -229.3579171775 0.142E-03 0.6268182436 0.0108342524 143.5231
97 -229.3579277160 0.141E-03 0.6269275484 0.0108350844 146.4097
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.891956 GB ] [ VIRT MEM : 39.196873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 734.961858 s ] [ CPU TIME: 27311.873547 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.891956 GB ] [ VIRT MEM : 39.196873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 734.962545 s ] [ CPU TIME: 27311.874177 s ] <<<<< ..
* Number of selectors 163832
* 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 0.8888249446363922
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.27773871
# PT2 -0.08021462 0.00013737
# rPT2 -0.07935462 0.00013590
#
# E+PT2 -229.35795333 0.00013737
# E+rPT2 -229.35709333 0.00013590
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.489882762096689E-003
E = -229.277738714671
Variance = 0.627218321144305
PT norm = 0.104103022950395
PT2 = -8.021461601212342E-002
rPT2 = -7.935461517999889E-002
E+PT2 = -229.357953330684 +/- 1.373713461986701E-004
E+rPT2 = -229.357093329851 +/- 1.358985538583931E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.064677721720
Vee = 238.621066334537
Vecp = 0.000000000000000E+000
T = 229.057642833560
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0876 -229.41846253
-0.1006 -229.41087642
-0.1181 -229.40872309
-0.1437 -229.40320325
-0.1757 -229.39867324
-0.2134 -229.39549905
-0.2519 -229.39281156
=========== ===================
* Number of unique beta determinants 50556
* Number of unique alpha determinants 50630
.. >>>>> [ RES MEM : 14.946117 GB ] [ VIRT MEM : 39.227646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 749.739463 s ] [ CPU TIME: 27696.433502 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) 0.5842637680470943
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2777387791 0.002490 0.154E-02
2 -229.2867408374 0.002142 0.117E-03
3 -229.2870339808 0.002204 0.277E-04
4 -229.2870797491 0.002213 0.372E-05
5 -229.2870908986 0.002200 0.402E-06
6 -229.2870930871 0.002200 0.899E-07
7 -229.2870935869 0.002202 0.207E-07
8 -229.2870936915 0.002202 0.373E-08
9 -229.2870937087 0.002202 0.602E-09
10 -229.2870937114 0.002202 0.103E-09
11 -229.2870937119 0.002202 0.184E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.994991 GB ] [ VIRT MEM : 39.321129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 866.379362 s ] [ CPU TIME: 30993.748017 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.672901 GB ] [ VIRT MEM : 38.953442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 866.446378 s ] [ CPU TIME: 30998.561658 s ] <<<<< ..
* Energy of state 1 -229.2870937118987
* S^2 of state 1 0.2202284642649343E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.617393 GB ] [ VIRT MEM : 38.891895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 873.855171 s ] [ CPU TIME: 31106.299810 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 14.617393 GB ] [ VIRT MEM : 38.891895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 873.856383 s ] [ CPU TIME: 31106.387179 s ] <<<<< ..
* Number of selectors 327664
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.2870937118987
.. >>>>> [ RES MEM : 14.673534 GB ] [ VIRT MEM : 38.941235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.516026 s ] [ CPU TIME: 31153.082921 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 14.673534 GB ] [ VIRT MEM : 38.941235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.517093 s ] [ CPU TIME: 31153.083927 s ] <<<<< ..
* Number of selectors 327664
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 368132
* Number of fragmented tasks 7450
* Number of threads for PT2 72
* Memory (Gb) 3.554474939703941
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3605917453 0.834E-03 0.5845847890 0.0096553097 56.7171
4 -229.3606245408 0.554E-03 0.5855518470 0.0096454513 60.1719
5 -229.3609863498 0.612E-03 0.5897842092 0.0096757617 61.7950
6 -229.3614024865 0.640E-03 0.5963194030 0.0096845530 72.6530
7 -229.3614367715 0.538E-03 0.5959854545 0.0096941330 78.4780
8 -229.3609988307 0.676E-03 0.5917905054 0.0096432348 81.3029
10 -229.3614451716 0.667E-03 0.5956863239 0.0096935148 82.8610
11 -229.3614491202 0.568E-03 0.5958270022 0.0096870910 90.9139
12 -229.3615872989 0.561E-03 0.5972683349 0.0097031945 96.2060
14 -229.3615410355 0.514E-03 0.5957474558 0.0097157738 105.0691
18 -229.3615935380 0.404E-03 0.5973204668 0.0097063043 109.0122
20 -229.3613662545 0.387E-03 0.5946150359 0.0096888936 122.3887
24 -229.3612836338 0.323E-03 0.5939274934 0.0096769719 124.2623
27 -229.3611701792 0.316E-03 0.5930351888 0.0096617675 139.3630
30 -229.3614795563 0.332E-03 0.5960329581 0.0096964570 147.8373
32 -229.3613902910 0.306E-03 0.5950120675 0.0096891091 151.1079
35 -229.3615404220 0.290E-03 0.5958998638 0.0097123569 152.2479
36 -229.3616219981 0.280E-03 0.5967558395 0.0097197705 159.8899
38 -229.3617417578 0.268E-03 0.5980365715 0.0097304989 161.6490
40 -229.3617903647 0.261E-03 0.5987328020 0.0097335352 164.1702
41 -229.3618378899 0.259E-03 0.5994697581 0.0097349859 169.6351
42 -229.3617999578 0.256E-03 0.5991676220 0.0097294850 175.0419
45 -229.3617675722 0.256E-03 0.5989182998 0.0097253629 178.0600
47 -229.3617141389 0.258E-03 0.5983825963 0.0097200735 183.2451
49 -229.3617981650 0.256E-03 0.5991276902 0.0097301608 185.6899
50 -229.3617589085 0.254E-03 0.5987213021 0.0097259890 189.5836
52 -229.3617566266 0.257E-03 0.5983474036 0.0097311250 192.7318
55 -229.3617935014 0.243E-03 0.5991345839 0.0097293740 194.7347
58 -229.3617356918 0.237E-03 0.5985514474 0.0097232674 206.2072
63 -229.3617585903 0.217E-03 0.5987383151 0.0097262852 207.7440
69 -229.3617563678 0.206E-03 0.5987040827 0.0097269394 218.2740
75 -229.3618142263 0.188E-03 0.5991690563 0.0097341185 220.5329
77 -229.3618214182 0.187E-03 0.5992705339 0.0097345097 226.3199
80 -229.3618794258 0.189E-03 0.6000430869 0.0097383481 228.8189
84 -229.3617769481 0.189E-03 0.5988016548 0.0097314244 233.5429
86 -229.3617853313 0.186E-03 0.5988974521 0.0097321091 237.3159
87 -229.3617608614 0.186E-03 0.5985945763 0.0097303245 243.7749
93 -229.3618026992 0.168E-03 0.5989140913 0.0097360078 244.9249
97 -229.3618044975 0.156E-03 0.5989409450 0.0097362511 247.6779
100 -229.3618018057 0.152E-03 0.5988269909 0.0097369392 250.2316
104 -229.3618337685 0.146E-03 0.5991054228 0.0097409993 256.5350
105 -229.3618365362 0.145E-03 0.5991501169 0.0097409501 260.8889
110 -229.3618312727 0.141E-03 0.5991275832 0.0097403896 263.8370
116 -229.3617901735 0.138E-03 0.5988022392 0.0097350307 265.7979
118 -229.3617939738 0.137E-03 0.5988509172 0.0097354785 271.6959
120 -229.3617953026 0.135E-03 0.5988546851 0.0097357059 280.5154
131 -229.3617648545 0.125E-03 0.5985128680 0.0097324906 283.4704
134 -229.3617480628 0.123E-03 0.5983687467 0.0097305105 287.2753
135 -229.3617402879 0.123E-03 0.5983045802 0.0097294879 289.3349
136 -229.3617319467 0.120E-03 0.5983002571 0.0097277094 293.9599
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.287552 GB ] [ VIRT MEM : 39.215004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1180.755449 s ] [ CPU TIME: 52287.937420 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 15.287552 GB ] [ VIRT MEM : 39.215004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1180.756506 s ] [ CPU TIME: 52287.938414 s ] <<<<< ..
* Number of selectors 327664
* 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 0.8970055194253134
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28709371
# PT2 -0.07463823 0.00012037
# rPT2 -0.07391917 0.00011921
#
# E+PT2 -229.36173195 0.00012037
# E+rPT2 -229.36101288 0.00011921
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.202284642649343E-003
E = -229.287093711899
Variance = 0.598300257070011
PT norm = 9.862915107500154E-002
PT2 = -7.463823481742028E-002
rPT2 = -7.391917060361132E-002
E+PT2 = -229.361731946716 +/- 1.203720560018140E-004
E+rPT2 = -229.361012882502 +/- 1.192123924858528E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.052012908396
Vee = 238.593659007329
Vecp = 0.000000000000000E+000
T = 229.063030350217
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0794 -229.41431672
-0.0876 -229.41684127
-0.1006 -229.41222381
-0.1181 -229.40996206
-0.1437 -229.40497324
-0.1757 -229.40061139
-0.2134 -229.39741287
=========== ===================
* Number of unique beta determinants 96903
* Number of unique alpha determinants 95183
.. >>>>> [ RES MEM : 15.440979 GB ] [ VIRT MEM : 39.320816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1207.458137 s ] [ CPU TIME: 53328.024022 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) 1.155531704425812
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2870938075 0.002202 0.788E-03
2 -229.2922439765 0.002220 0.613E-04
3 -229.2924187156 0.002277 0.147E-04
4 -229.2924443782 0.002282 0.240E-05
5 -229.2924511952 0.002269 0.256E-06
6 -229.2924526385 0.002266 0.635E-07
7 -229.2924529978 0.002268 0.170E-07
8 -229.2924530843 0.002269 0.351E-08
9 -229.2924531006 0.002269 0.630E-09
10 -229.2924531036 0.002269 0.116E-09
11 -229.2924531041 0.002269 0.241E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.055779 GB ] [ VIRT MEM : 40.022163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1410.678420 s ] [ CPU TIME: 63000.397733 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.411278 GB ] [ VIRT MEM : 39.288265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1410.790908 s ] [ CPU TIME: 63007.894575 s ] <<<<< ..
* Energy of state 1 -229.2924531041270
* S^2 of state 1 0.2269093869895099E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.290527 GB ] [ VIRT MEM : 39.162369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1419.389039 s ] [ CPU TIME: 63140.912722 s ] <<<<< ..
* Number of generators 655322
.. >>>>> [ RES MEM : 15.290527 GB ] [ VIRT MEM : 39.162369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1419.390916 s ] [ CPU TIME: 63141.045817 s ] <<<<< ..
* Number of selectors 655322
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.2924531041270
.. >>>>> [ RES MEM : 15.422199 GB ] [ VIRT MEM : 39.280563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1421.954045 s ] [ CPU TIME: 63202.231107 s ] <<<<< ..
* Number of generators 655322
.. >>>>> [ RES MEM : 15.422199 GB ] [ VIRT MEM : 39.280563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1421.955772 s ] [ CPU TIME: 63202.232774 s ] <<<<< ..
* Number of selectors 655322
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 733585
* Number of fragmented tasks 7949
* Number of threads for PT2 72
* Memory (Gb) 7.104601528272033
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3636927940 0.460E-03 0.5755383845 0.0091885450 107.3503
4 -229.3633145296 0.638E-03 0.5706430696 0.0091570685 124.0412
5 -229.3631526412 0.433E-03 0.5696895421 0.0091253155 134.6263
6 -229.3629162749 0.465E-03 0.5668408469 0.0091045011 145.7751
7 -229.3635142864 0.736E-03 0.5724528855 0.0091738979 150.1540
8 -229.3635688894 0.614E-03 0.5740807945 0.0091589009 165.0243
9 -229.3635830087 0.551E-03 0.5739573261 0.0091621287 176.2037
11 -229.3637040136 0.513E-03 0.5756919301 0.0091678658 181.2133
12 -229.3636378220 0.431E-03 0.5749050432 0.0091628767 187.4483
15 -229.3636914044 0.434E-03 0.5755036359 0.0091671950 198.3807
19 -229.3639627463 0.374E-03 0.5790877789 0.0091782645 209.1852
20 -229.3639033263 0.364E-03 0.5783879474 0.0091738785 230.2803
21 -229.3638517629 0.350E-03 0.5781461877 0.0091634630 236.8963
26 -229.3637072698 0.301E-03 0.5773647996 0.0091394307 243.2663
27 -229.3636881694 0.277E-03 0.5775191309 0.0091323060 245.3433
28 -229.3637986182 0.289E-03 0.5782585141 0.0091485304 273.8304
31 -229.3636846734 0.287E-03 0.5772239656 0.0091358409 283.7144
35 -229.3638743165 0.291E-03 0.5789211826 0.0091569614 304.3534
39 -229.3637780011 0.266E-03 0.5783241694 0.0091419869 320.0028
43 -229.3637648691 0.251E-03 0.5779210081 0.0091439136 348.4963
48 -229.3636394389 0.232E-03 0.5767582876 0.0091293308 350.9480
49 -229.3635914105 0.233E-03 0.5761985088 0.0091253755 361.1062
51 -229.3636060882 0.220E-03 0.5765182733 0.0091246050 373.9673
56 -229.3637155557 0.204E-03 0.5776140172 0.0091370646 384.0413
67 -229.3638640926 0.174E-03 0.5786760069 0.0091576887 388.0394
68 -229.3638274663 0.175E-03 0.5782991295 0.0091540392 401.4483
74 -229.3639268523 0.169E-03 0.5793352853 0.0091635457 403.6273
77 -229.3639555015 0.167E-03 0.5795620232 0.0091671824 437.2473
84 -229.3638076420 0.163E-03 0.5778085572 0.0091558636 443.4839
92 -229.3637677795 0.148E-03 0.5774708079 0.0091509813 451.9220
93 -229.3637903449 0.148E-03 0.5776694328 0.0091536351 457.8643
95 -229.3637898205 0.145E-03 0.5777692583 0.0091515915 465.4943
96 -229.3637923666 0.144E-03 0.5778177262 0.0091517342 466.5823
98 -229.3637836842 0.144E-03 0.5776781287 0.0091514549 471.4823
101 -229.3638293782 0.143E-03 0.5781606102 0.0091558677 473.5223
102 -229.3638196181 0.141E-03 0.5780636943 0.0091548268 476.0785
107 -229.3638394696 0.140E-03 0.5781056365 0.0091587513 507.3234
122 -229.3638854969 0.132E-03 0.5785586109 0.0091633427 514.3512
123 -229.3639022253 0.132E-03 0.5787102677 0.0091652013 527.2200
129 -229.3638602566 0.127E-03 0.5783204345 0.0091609587 531.0230
131 -229.3638700857 0.127E-03 0.5783688820 0.0091626108 536.3213
132 -229.3638819898 0.126E-03 0.5784723292 0.0091641397 543.4174
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.722771 GB ] [ VIRT MEM : 39.084385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1975.475936 s ] [ CPU TIME: 102246.431252 s ] <<<<< ..
* Number of generators 655322
.. >>>>> [ RES MEM : 15.722771 GB ] [ VIRT MEM : 39.084385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1975.477653 s ] [ CPU TIME: 102246.432920 s ] <<<<< ..
* Number of selectors 655322
* 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 0.9016968742133259
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29245310
# PT2 -0.07141782 0.00012213
# rPT2 -0.07076940 0.00012102
#
# E+PT2 -229.36387092 0.00012213
# E+rPT2 -229.36322250 0.00012102
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.269093869895099E-003
E = -229.292453104127
Variance = 0.578380933512635
PT norm = 9.572082364442959E-002
PT2 = -7.141781905326530E-002
rPT2 = -7.076939615386832E-002
E+PT2 = -229.363870923180 +/- 1.221254963416442E-004
E+rPT2 = -229.363222500281 +/- 1.210166838705005E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.041535527265
Vee = 238.574097624648
Vecp = 0.000000000000000E+000
T = 229.066754959539
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0739 -229.41286838
-0.0794 -229.41381824
-0.0876 -229.41598401
-0.1006 -229.41266069
-0.1181 -229.41057795
-0.1437 -229.40604101
-0.1757 -229.40189583
=========== ===================
* Number of unique beta determinants 181644
* Number of unique alpha determinants 181692
.. >>>>> [ RES MEM : 15.793221 GB ] [ VIRT MEM : 39.142735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2024.930230 s ] [ CPU TIME: 104922.096434 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) 2.275152195245028
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2924531069 0.002269 0.383E-03
2 -229.2952861711 0.002516 0.276E-04
3 -229.2953748813 0.002582 0.628E-05
4 -229.2953856321 0.002595 0.985E-06
5 -229.2953883661 0.002594 0.997E-07
6 -229.2953889451 0.002595 0.243E-07
7 -229.2953890791 0.002597 0.681E-08
8 -229.2953891165 0.002597 0.170E-08
9 -229.2953891250 0.002597 0.339E-09
10 -229.2953891267 0.002597 0.705E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.640419 GB ] [ VIRT MEM : 40.227463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2444.387422 s ] [ CPU TIME: 129804.094360 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.410011 GB ] [ VIRT MEM : 38.761143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2444.547554 s ] [ CPU TIME: 129810.315494 s ] <<<<< ..
* Energy of state 1 -229.2953891266760
* S^2 of state 1 0.2597050136473251E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.092300 GB ] [ VIRT MEM : 38.435921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2459.730390 s ] [ CPU TIME: 130023.229150 s ] <<<<< ..
* Number of generators 1310592
.. >>>>> [ RES MEM : 15.092300 GB ] [ VIRT MEM : 38.435921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2459.733698 s ] [ CPU TIME: 130023.466921 s ] <<<<< ..
* Number of selectors 1310592
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.2953891266760
.. >>>>> [ RES MEM : 15.297176 GB ] [ VIRT MEM : 38.612209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2462.515177 s ] [ CPU TIME: 130090.550361 s ] <<<<< ..
* Number of generators 1310592
.. >>>>> [ RES MEM : 15.297176 GB ] [ VIRT MEM : 38.612209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2462.518224 s ] [ CPU TIME: 130090.553344 s ] <<<<< ..
* Number of selectors 1310592
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1440526
* Number of fragmented tasks 8226
* Number of threads for PT2 72
* Memory (Gb) 14.20485345959663
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3646551221 0.101E-02 0.5708474690 0.0087498221 238.1452
5 -229.3650137502 0.510E-03 0.5714196749 0.0088338217 293.8435
6 -229.3648351950 0.431E-03 0.5685923828 0.0088224666 329.6652
8 -229.3651247715 0.436E-03 0.5707415805 0.0088611703 346.6053
12 -229.3642593352 0.485E-03 0.5652369982 0.0087240627 380.0422
14 -229.3646846916 0.567E-03 0.5693297484 0.0087690572 401.7053
15 -229.3648154565 0.544E-03 0.5706500043 0.0087823736 411.6663
18 -229.3649985132 0.504E-03 0.5715708313 0.0088127142 470.3093
20 -229.3649687440 0.473E-03 0.5702339021 0.0088245423 504.8240
28 -229.3649576467 0.368E-03 0.5684103530 0.0088436730 549.6632
29 -229.3650008508 0.359E-03 0.5687507547 0.0088483019 588.8632
31 -229.3649838687 0.342E-03 0.5678679084 0.0088558950 594.0893
35 -229.3650251107 0.299E-03 0.5678875616 0.0088647345 601.5828
37 -229.3649359096 0.295E-03 0.5672080413 0.0088523898 610.5142
38 -229.3649472702 0.293E-03 0.5673350538 0.0088530833 623.7512
39 -229.3649153402 0.287E-03 0.5667744404 0.0088532135 639.3902
42 -229.3649866352 0.286E-03 0.5675056651 0.0088607208 647.4222
43 -229.3650088601 0.280E-03 0.5678415337 0.0088615959 680.9093
44 -229.3649384924 0.283E-03 0.5672301881 0.0088527969 694.6342
47 -229.3649862074 0.265E-03 0.5675803061 0.0088593984 715.1582
52 -229.3651777599 0.266E-03 0.5692190100 0.0088825521 749.2552
68 -229.3653239852 0.213E-03 0.5706004797 0.0088997509 764.1542
69 -229.3653005728 0.211E-03 0.5704062287 0.0088968675 775.0132
71 -229.3652821283 0.204E-03 0.5703405837 0.0088929997 778.4426
76 -229.3653278314 0.202E-03 0.5707213467 0.0088988555 801.1903
77 -229.3653308467 0.199E-03 0.5706972490 0.0088998301 814.3365
80 -229.3653588742 0.192E-03 0.5710103688 0.0089024897 820.2682
82 -229.3653721124 0.191E-03 0.5710582283 0.0089050219 832.1102
84 -229.3654179971 0.185E-03 0.5715956536 0.0089091627 842.0367
87 -229.3653861676 0.181E-03 0.5713145750 0.0089052736 858.4992
92 -229.3654249919 0.168E-03 0.5716393076 0.0089100619 865.9953
95 -229.3654483866 0.166E-03 0.5719398043 0.0089116130 872.2785
96 -229.3654489438 0.163E-03 0.5719919751 0.0089108216 889.6004
97 -229.3654609620 0.161E-03 0.5720780678 0.0089124783 898.7182
101 -229.3654902484 0.161E-03 0.5724699538 0.0089143206 908.9112
104 -229.3654638431 0.157E-03 0.5722199964 0.0089111437 910.2844
105 -229.3654841014 0.157E-03 0.5723523976 0.0089140278 919.7134
107 -229.3654810215 0.154E-03 0.5723428630 0.0089134326 923.4142
109 -229.3654941458 0.149E-03 0.5724469261 0.0089149553 938.9402
114 -229.3654482186 0.145E-03 0.5719078608 0.0089111402 946.1672
118 -229.3653976707 0.143E-03 0.5713313138 0.0089067391 973.2393
120 -229.3654296074 0.144E-03 0.5716927995 0.0089095158 976.3821
123 -229.3654106655 0.141E-03 0.5714968012 0.0089075253 982.1262
125 -229.3654151461 0.139E-03 0.5715478181 0.0089078327 996.5702
126 -229.3654288089 0.139E-03 0.5717173519 0.0089089977 1002.0934
128 -229.3654347959 0.136E-03 0.5717796475 0.0089096659 1011.0302
131 -229.3654337533 0.134E-03 0.5717617366 0.0089096327 1015.7795
133 -229.3654171441 0.126E-03 0.5716714275 0.0089072860 1023.1782
134 -229.3654145862 0.125E-03 0.5716394309 0.0089071302 1050.2312
142 -229.3653734096 0.122E-03 0.5710160783 0.0089058361 1065.1962
143 -229.3653514264 0.123E-03 0.5707775406 0.0089038378 1069.6916
146 -229.3653290740 0.122E-03 0.5705346548 0.0089017919 1078.7779
149 -229.3653133238 0.117E-03 0.5704156306 0.0088999560 1081.8060
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.506477 GB ] [ VIRT MEM : 39.395573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3558.091628 s ] [ CPU TIME: 207595.594134 s ] <<<<< ..
* Number of generators 1310592
.. >>>>> [ RES MEM : 16.506477 GB ] [ VIRT MEM : 39.395573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3558.094841 s ] [ CPU TIME: 207595.597278 s ] <<<<< ..
* Number of selectors 1310592
* 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 0.9039254791104918
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29538913
# PT2 -0.06992333 0.00011637
# rPT2 -0.06930653 0.00011534
#
# E+PT2 -229.36531245 0.00011637
# E+rPT2 -229.36469566 0.00011534
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.597050136473251E-003
E = -229.295389126676
Variance = 0.570445061569813
PT norm = 9.433694602890233E-002
PT2 = -6.992332529077888E-002
rPT2 = -6.930653460090952E-002
E+PT2 = -229.365312451967 +/- 1.163704203769096E-004
E+rPT2 = -229.364695661277 +/- 1.153439218291621E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.039761300880
Vee = 238.564971735773
Vecp = 0.000000000000000E+000
T = 229.071170599479
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0708 -229.43449016
-0.0739 -229.41882742
-0.0794 -229.41596958
-0.0876 -229.41670522
-0.1006 -229.41346657
-0.1181 -229.41130380
-0.1437 -229.40696435
=========== ===================
* Number of unique beta determinants 349935
* Number of unique alpha determinants 349250
.. >>>>> [ RES MEM : 15.797726 GB ] [ VIRT MEM : 38.837914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3663.689707 s ] [ CPU TIME: 214293.237855 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) 4.510449379682541
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2953891281 0.002597 0.153E-03
2 -229.2966431016 0.002866 0.754E-05
3 -229.2966734772 0.002903 0.175E-05
4 -229.2966762030 0.002908 0.219E-06
5 -229.2966767774 0.002907 0.195E-07
6 -229.2966768935 0.002907 0.498E-08
7 -229.2966769207 0.002908 0.131E-08
8 -229.2966769280 0.002908 0.327E-09
9 -229.2966769297 0.002908 0.668E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.829449 GB ] [ VIRT MEM : 42.460320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4550.982295 s ] [ CPU TIME: 272523.461879 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.485706 GB ] [ VIRT MEM : 39.529156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4551.253346 s ] [ CPU TIME: 272529.859867 s ] <<<<< ..
* Energy of state 1 -229.2966769297420
* S^2 of state 1 0.2907797766965196E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.973198 GB ] [ VIRT MEM : 38.912022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4581.742324 s ] [ CPU TIME: 272914.090510 s ] <<<<< ..
* Number of generators 2620967
.. >>>>> [ RES MEM : 15.973198 GB ] [ VIRT MEM : 38.912022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4581.748466 s ] [ CPU TIME: 272914.531662 s ] <<<<< ..
* Number of selectors 2620967
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.2966769297420
.. >>>>> [ RES MEM : 16.395008 GB ] [ VIRT MEM : 39.277592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4585.457344 s ] [ CPU TIME: 273022.591950 s ] <<<<< ..
* Number of generators 2620967
.. >>>>> [ RES MEM : 16.395008 GB ] [ VIRT MEM : 39.277592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4585.463093 s ] [ CPU TIME: 273022.597628 s ] <<<<< ..
* Number of selectors 2620967
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2842111
* Number of fragmented tasks 8288
* Number of threads for PT2 72
* Memory (Gb) 18.30064078453928
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3655684361 0.121E-02 0.5651236020 0.0087479562 417.4897
4 -229.3654071345 0.543E-03 0.5612513845 0.0087533794 462.3378
5 -229.3658762052 0.635E-03 0.5665017050 0.0087945445 491.5526
Reference in New Issue Copy Permalink