loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6395c0b8de
Ec/tetrazine/cc-pvdz/tetrazine.fci.out

3313 lines
148 KiB
Plaintext
Raw Normal View History

Update outputs
2020-11-16 09:46:09 +01:00
Date: 16/11/2020 09:14:57
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : tetrazine
Task server running : tcp://172.28.1.42:41279
* mo_num 94
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056424 s ] [ CPU TIME: 3.522682 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076132 s ] [ CPU TIME: 4.723505 s ] <<<<< ..
* N_int 2
MO map initialized: 9970345
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079107 s ] [ CPU TIME: 4.908638 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080780 s ] [ CPU TIME: 5.012910 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011364 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087111 s ] [ CPU TIME: 5.400740 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011398 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090412 s ] [ CPU TIME: 5.613904 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103819 s ] [ CPU TIME: 6.498103 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011478 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107998 s ] [ CPU TIME: 6.755868 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011658 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117509 s ] [ CPU TIME: 7.403438 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011658 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118744 s ] [ CPU TIME: 7.489058 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013130 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.241024 s ] [ CPU TIME: 14.890796 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013268 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.244485 s ] [ CPU TIME: 15.124773 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013287 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.248128 s ] [ CPU TIME: 15.371212 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013290 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250966 s ] [ CPU TIME: 15.564117 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 1.194211 0.000000 0.661330
N 7.000000 -1.194211 0.000000 0.661330
N 7.000000 1.194211 0.000000 -0.661330
N 7.000000 -1.194211 0.000000 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 73.3387241363525 MB
Number of AO integrals : 6519315
cpu time : 319.750677000000 s
wall time : 4.98733305931091 s ( x 64.1125573923830 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.096508 GB ] [ VIRT MEM : 5.146412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.139615 s ] [ CPU TIME: 327.662903 s ] <<<<< ..
Buffers : 29.37022 MB / core
9.000000 % in 3.37966799736023 s 97.9205665588379 MB
Molecular integrals provided:
Size of MO map 99.0328941345215 MB
Number of MO integrals: 5095604
cpu time : 284.394399000000 s
wall time : 4.37517309188843 s ( x 65.0018623325480 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.601154 GB ] [ VIRT MEM : 5.718864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.505005 s ] [ CPU TIME: 613.253562 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.601154 GB ] [ VIRT MEM : 5.718864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.520608 s ] [ CPU TIME: 614.327621 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.601871 GB ] [ VIRT MEM : 5.718864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.555116 s ] [ CPU TIME: 616.704605 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.601871 GB ] [ VIRT MEM : 5.718864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.555930 s ] [ CPU TIME: 616.761128 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.604889 GB ] [ VIRT MEM : 5.721851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.584799 s ] [ CPU TIME: 618.754112 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.605183 GB ] [ VIRT MEM : 5.721851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.670299 s ] [ CPU TIME: 624.620551 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.605183 GB ] [ VIRT MEM : 5.721851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.671108 s ] [ CPU TIME: 624.676926 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.605183 GB ] [ VIRT MEM : 5.724838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.672377 s ] [ CPU TIME: 624.761106 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.618343 GB ] [ VIRT MEM : 5.748299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.674886 s ] [ CPU TIME: 624.931396 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.618343 GB ] [ VIRT MEM : 5.748299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.675689 s ] [ CPU TIME: 624.987194 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.618343 GB ] [ VIRT MEM : 5.748299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.691352 s ] [ CPU TIME: 626.065822 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.618343 GB ] [ VIRT MEM : 5.748299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.692216 s ] [ CPU TIME: 626.125914 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.312462 GB ] [ VIRT MEM : 7.635696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.218691 s ] [ CPU TIME: 656.327537 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.312462 GB ] [ VIRT MEM : 7.635696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.240941 s ] [ CPU TIME: 656.736111 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.315643 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.264870 s ] [ CPU TIME: 658.259903 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.315643 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.266202 s ] [ CPU TIME: 658.349547 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.316185 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.326907 s ] [ CPU TIME: 661.413703 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.341775 s ] [ CPU TIME: 662.408115 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.367215 s ] [ CPU TIME: 664.119832 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.368035 s ] [ CPU TIME: 664.176047 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.382577 s ] [ CPU TIME: 665.162541 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.383407 s ] [ CPU TIME: 665.219936 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.383764 s ] [ CPU TIME: 665.244293 s ] <<<<< ..
* Nuclear repulsion energy 212.8576748109533
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.316345 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.439347 s ] [ CPU TIME: 669.014781 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.321976 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.449699 s ] [ CPU TIME: 669.723691 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.321976 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.450477 s ] [ CPU TIME: 669.777170 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.321976 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.461049 s ] [ CPU TIME: 670.494623 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.322201 GB ] [ VIRT MEM : 7.701916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.500084 s ] [ CPU TIME: 673.142958 s ] <<<<< ..
* Energy of state 1 -294.6157430742468
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.322426 GB ] [ VIRT MEM : 7.706665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.592754 s ] [ CPU TIME: 679.435444 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.322426 GB ] [ VIRT MEM : 7.706665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.593650 s ] [ CPU TIME: 679.497218 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.322605 GB ] [ VIRT MEM : 7.713562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.595466 s ] [ CPU TIME: 679.614970 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.322605 GB ] [ VIRT MEM : 7.713562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.595896 s ] [ CPU TIME: 679.644541 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.322605 GB ] [ VIRT MEM : 7.713562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.596274 s ] [ CPU TIME: 679.670676 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6157430742468
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 88
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.325115 GB ] [ VIRT MEM : 7.721302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.634771 s ] [ CPU TIME: 681.644582 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.325378 GB ] [ VIRT MEM : 7.721302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.154721 s ] [ CPU TIME: 693.846854 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.325562 GB ] [ VIRT MEM : 7.721302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.161471 s ] [ CPU TIME: 694.295202 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.325619 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.205051 s ] [ CPU TIME: 697.252349 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1380706396074094E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.61574307
# PT2 -1.12047969 0.00000000
# rPT2 -0.71223770 0.00000000
#
# E+PT2 -295.73622277 0.00000000
# E+rPT2 -295.32798077 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.615743074247
Variance = 3.04072919407890
PT norm = 0.757087993909418
PT2 = -1.12047969168284
rPT2 = -0.712237698814592
E+PT2 = -295.736222765930 +/- 0.000000000000000E+000
E+rPT2 = -295.327980773061 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.325619 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.207631 s ] [ CPU TIME: 697.427347 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 212.857674810953
Ven = -1114.83469281548
Vee = 313.177842539249
Vecp = 0.000000000000000E+000
T = 294.183432391036
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.325653 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.227579 s ] [ CPU TIME: 698.768297 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.325653 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.239041 s ] [ CPU TIME: 699.531381 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.325653 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.242263 s ] [ CPU TIME: 699.744735 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.325890 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.266960 s ] [ CPU TIME: 701.409399 s ] <<<<< ..
* Energy of state 1 -294.6469904388530
* S^2 of state 1 0.1379590516782452E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.326061 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.318861 s ] [ CPU TIME: 704.936860 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.326061 GB ] [ VIRT MEM : 7.721306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.319244 s ] [ CPU TIME: 704.963465 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6469904388530
.. >>>>> [ RES MEM : 1.330086 GB ] [ VIRT MEM : 7.724293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.326403 s ] [ CPU TIME: 705.455620 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.330086 GB ] [ VIRT MEM : 7.724293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.326802 s ] [ CPU TIME: 705.483176 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) 0.4830987565219403E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -295.6829188379 0.00 2.9847886660 0.4601987959 0.3527
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.333183 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.698812 s ] [ CPU TIME: 720.275365 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.333183 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.699194 s ] [ CPU TIME: 720.302304 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 0.4218678845593156E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.64699044
# PT2 -1.03592840 0.00000000
# rPT2 -0.70944340 0.00000000
#
# E+PT2 -295.68291884 0.00000000
# E+rPT2 -295.35643384 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.379590516782452E-002
E = -294.646990438853
Variance = 2.98478866598547
PT norm = 0.678379536767263
PT2 = -1.03592839906070
rPT2 = -0.709443400423409
E+PT2 = -295.682918837914 +/- 0.000000000000000E+000
E+rPT2 = -295.356433839276 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1114.82137340101
Vee = 313.105146349115
Vecp = 0.000000000000000E+000
T = 294.211561802091
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7122 -302.58037245
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.333324 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.797313 s ] [ CPU TIME: 726.919480 s ] <<<<< ..
* Energy of state 1 -294.6675720366275
* S^2 of state 1 0.2281697083792343E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.333492 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.848365 s ] [ CPU TIME: 730.384896 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.333492 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.848761 s ] [ CPU TIME: 730.412243 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6675720366275
.. >>>>> [ RES MEM : 1.333492 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.853128 s ] [ CPU TIME: 730.712450 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.333492 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.853508 s ] [ CPU TIME: 730.738825 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) 0.4885139688849449E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -295.6532539249 0.00 2.9427151025 0.4057808930 0.3396
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.333500 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.210577 s ] [ CPU TIME: 746.487304 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.333500 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.210970 s ] [ CPU TIME: 746.515487 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 0.6883067593188734E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.66757204
# PT2 -0.98568189 0.00000000
# rPT2 -0.70116324 0.00000000
#
# E+PT2 -295.65325392 0.00000000
# E+rPT2 -295.36873528 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.281697083792343E-002
E = -294.667572036627
Variance = 2.94271510250357
PT norm = 0.637009335098455
PT2 = -0.985681888291894
rPT2 = -0.701163241866660
E+PT2 = -295.653253924919 +/- 0.000000000000000E+000
E+rPT2 = -295.368735278494 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1114.79452180307
Vee = 313.039498960629
Vecp = 0.000000000000000E+000
T = 294.229775994857
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7094 -296.41042028
-0.7122 -297.60068814
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.333542 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.255576 s ] [ CPU TIME: 749.612744 s ] <<<<< ..
* Energy of state 1 -294.6852733996334
* S^2 of state 1 0.9788914271143971E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.333637 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.326897 s ] [ CPU TIME: 754.595237 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.333637 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.327280 s ] [ CPU TIME: 754.622759 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6852733996334
.. >>>>> [ RES MEM : 1.333637 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.331724 s ] [ CPU TIME: 754.936811 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.333637 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.332102 s ] [ CPU TIME: 754.963879 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) 0.4993443936109542E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -295.6313202714 0.00 2.9017197883 0.3730364134 0.3910
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.333641 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.739970 s ] [ CPU TIME: 773.493071 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.333641 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.740357 s ] [ CPU TIME: 773.520391 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 0.9166234833854500E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.68527340
# PT2 -0.94604687 0.00000000
# rPT2 -0.68901805 0.00000000
#
# E+PT2 -295.63132027 0.00000000
# E+rPT2 -295.37429145 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 9.788914271143971E-003
E = -294.685273399633
Variance = 2.90171978833504
PT norm = 0.610767069659997
PT2 = -0.946046871815489
rPT2 = -0.689018049773260
E+PT2 = -295.631320271449 +/- 0.000000000000000E+000
E+rPT2 = -295.374291449407 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1114.76770290609
Vee = 312.977792928814
Vecp = 0.000000000000000E+000
T = 294.246961766690
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7012 -295.68950277
-0.7094 -295.95675437
-0.7122 -296.51163676
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.334255 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.799616 s ] [ CPU TIME: 777.584595 s ] <<<<< ..
* Energy of state 1 -294.6993431173770
* S^2 of state 1 0.1408293203646498E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.870265 s ] [ CPU TIME: 782.525554 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.870658 s ] [ CPU TIME: 782.553982 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6993431173770
.. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.874958 s ] [ CPU TIME: 782.862354 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.875337 s ] [ CPU TIME: 782.889919 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) 0.5210052430629730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -295.6200501106 0.00 2.8726238150 0.3536420613 0.5616
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.455015 s ] [ CPU TIME: 812.700773 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.334309 GB ] [ VIRT MEM : 7.726704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.455394 s ] [ CPU TIME: 812.725112 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 0.1094570569584557
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.69934312
# PT2 -0.92070699 0.00000000
# rPT2 -0.68017020 0.00000000
#
# E+PT2 -295.62005011 0.00000000
# E+rPT2 -295.37951332 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.408293203646498E-002
E = -294.699343117377
Variance = 2.87262381499835
PT norm = 0.594678115679598
PT2 = -0.920706993191555
rPT2 = -0.680170201219174
E+PT2 = -295.620050110569 +/- 0.000000000000000E+000
E+rPT2 = -295.379513318596 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1114.86253023588
Vee = 313.016914641691
Vecp = 0.000000000000000E+000
T = 294.288597665856
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6890 -295.78093970
-0.7012 -295.72617393
-0.7094 -295.88240549
-0.7122 -296.25455056
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.335186 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.502721 s ] [ CPU TIME: 815.859012 s ] <<<<< ..
* Energy of state 1 -294.7161487047682
* S^2 of state 1 0.2084428375902940E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 36
* Number of unique alpha determinants 36
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.335369 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.575005 s ] [ CPU TIME: 820.831308 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.335369 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.575388 s ] [ CPU TIME: 820.858724 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7161487047682
.. >>>>> [ RES MEM : 1.335369 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.579897 s ] [ CPU TIME: 821.177579 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.335369 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.580292 s ] [ CPU TIME: 821.205794 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) 0.5643269419670105E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
77 -295.6064066701 0.00 2.8327801141 0.3328362151 0.8436
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.336021 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.441289 s ] [ CPU TIME: 873.442411 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.336021 GB ] [ VIRT MEM : 7.738586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.441677 s ] [ CPU TIME: 873.469516 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 0.1306772612422572
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.71614870
# PT2 -0.89025797 0.00000000
# rPT2 -0.66794251 0.00000000
#
# E+PT2 -295.60640667 0.00000000
# E+rPT2 -295.38409121 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.084428375902940E-002
E = -294.716148704768
Variance = 2.83278011414236
PT norm = 0.576919591535236
PT2 = -0.890257965360334
rPT2 = -0.667942508821627
E+PT2 = -295.606406670129 +/- 0.000000000000000E+000
E+rPT2 = -295.384091213590 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1114.86637927381
Vee = 312.995126009992
Vecp = 0.000000000000000E+000
T = 294.297429748098
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6802 -295.63416053
-0.6890 -295.69125880
-0.7012 -295.69887192
-0.7094 -295.80480085
-0.7122 -296.06292146
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.337410 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.494112 s ] [ CPU TIME: 877.087188 s ] <<<<< ..
* Energy of state 1 -294.7391722031275
* S^2 of state 1 0.2528387411164986E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 71
* Number of unique alpha determinants 71
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.337471 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.547733 s ] [ CPU TIME: 880.777917 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.337471 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.548113 s ] [ CPU TIME: 880.805670 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7391722031275
.. >>>>> [ RES MEM : 1.337471 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.552784 s ] [ CPU TIME: 881.140518 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.337471 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.553161 s ] [ CPU TIME: 881.167783 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) 0.6509703397750854E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
82 -295.5794620577 0.718E-02 2.7694620001 0.3017514013 1.0047
154 -295.5899078015 0.00 2.7789260821 0.3070897571 1.3789
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.337475 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.950645 s ] [ CPU TIME: 971.627162 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.337475 GB ] [ VIRT MEM : 7.738655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.951028 s ] [ CPU TIME: 971.653343 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 0.1594091134962848
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.73917220
# PT2 -0.85073560 0.00000000
# rPT2 -0.65086242 0.00000000
#
# E+PT2 -295.58990780 0.00000000
# E+rPT2 -295.39003462 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.528387411164986E-002
E = -294.739172203127
Variance = 2.77892608213364
PT norm = 0.554156798308392
PT2 = -0.850735598323046
rPT2 = -0.650862416826770
E+PT2 = -295.589907801451 +/- 0.000000000000000E+000
E+rPT2 = -295.390034619954 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1114.86984951432
Vee = 312.960201825729
Vecp = 0.000000000000000E+000
T = 294.312800674511
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6679 -295.61651700
-0.6802 -295.62328459
-0.6890 -295.65239557
-0.7012 -295.66802714
-0.7094 -295.73923741
-0.7122 -295.91424566
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.345520 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.048675 s ] [ CPU TIME: 978.481770 s ] <<<<< ..
* Energy of state 1 -294.7696900870275
* S^2 of state 1 0.2710128383631172E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 129
* Number of unique alpha determinants 129
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.345680 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.116500 s ] [ CPU TIME: 983.109857 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.345680 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.116898 s ] [ CPU TIME: 983.138664 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7696900870275
.. >>>>> [ RES MEM : 1.345680 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.121325 s ] [ CPU TIME: 983.454707 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.345680 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.121716 s ] [ CPU TIME: 983.482766 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) 0.8242571353912353E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
103 -295.5623148862 0.756E-02 2.6786032682 0.2741397068 1.0003
282 -295.5688263935 0.339E-02 2.6985367490 0.2758546315 2.0514
313 -295.5721539772 0.00 2.7081218813 0.2770089781 2.1709
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.345760 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.367066 s ] [ CPU TIME: 1136.201357 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.345760 GB ] [ VIRT MEM : 7.744270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.367445 s ] [ CPU TIME: 1136.229039 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 0.1967775527076718
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.76969009
# PT2 -0.80246389 0.00000000
# rPT2 -0.62839330 0.00000000
#
# E+PT2 -295.57215398 0.00000000
# E+rPT2 -295.39808339 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.710128383631172E-002
E = -294.769690087027
Variance = 2.70812188127706
PT norm = 0.526316423942748
PT2 = -0.802463890136079
rPT2 = -0.628393303328658
E+PT2 = -295.572153977164 +/- 0.000000000000000E+000
E+rPT2 = -295.398083390356 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.10865779854
Vee = 313.057309749572
Vecp = 0.000000000000000E+000
T = 294.423983150991
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6509 -295.62318321
-0.6679 -295.62051779
-0.6802 -295.62260910
-0.6890 -295.63781336
-0.7012 -295.64965832
-0.7094 -295.69587774
-0.7122 -295.81223069
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.357105 GB ] [ VIRT MEM : 7.879612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.701255 s ] [ CPU TIME: 1159.805723 s ] <<<<< ..
* Energy of state 1 -294.8112513864805
* S^2 of state 1 0.3495477416654653E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 208
* Number of unique alpha determinants 208
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.354015 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.785142 s ] [ CPU TIME: 1165.336502 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.354015 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.785524 s ] [ CPU TIME: 1165.363853 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8112513864805
.. >>>>> [ RES MEM : 1.354015 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.790710 s ] [ CPU TIME: 1165.730687 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.354015 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.791088 s ] [ CPU TIME: 1165.757625 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) 0.1170830726623535E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4194934136 0.142 2.4893326300 0.1817986103 1.2752
300 -295.5448527479 0.424E-02 2.5943008296 0.2394431456 2.2923
493 -295.5491354162 0.328E-02 2.6006847282 0.2414277309 3.3359
625 -295.5538670982 0.00 2.6116065214 0.2434331488 3.8979
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.355095 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.706552 s ] [ CPU TIME: 1438.301462 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.355095 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.706943 s ] [ CPU TIME: 1438.329911 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 0.2466239905302224
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.81125139
# PT2 -0.74261571 0.00000000
# rPT2 -0.59723011 0.00000000
#
# E+PT2 -295.55386710 0.00000000
# E+rPT2 -295.40848149 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.495477416654653E-002
E = -294.811251386480
Variance = 2.61160652135414
PT norm = 0.493389449429722
PT2 = -0.742615711718868
rPT2 = -0.597230106363522
E+PT2 = -295.553867098199 +/- 0.000000000000000E+000
E+rPT2 = -295.408481492844 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.09967610102
Vee = 312.989535209812
Vecp = 0.000000000000000E+000
T = 294.441214693778
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6284 -295.60775694
-0.6509 -295.61360562
-0.6679 -295.61501987
-0.6802 -295.61718111
-0.6890 -295.62623359
-0.7012 -295.63471637
-0.7094 -295.66428069
=========== ===================
* Number of unique alpha determinants 338
* Number of unique beta determinants 338
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.753120 s ] [ CPU TIME: 1441.586352 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.754105 s ] [ CPU TIME: 1441.656159 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.755348 s ] [ CPU TIME: 1441.743584 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.756128 s ] [ CPU TIME: 1441.798422 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.355156 GB ] [ VIRT MEM : 7.875702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.756478 s ] [ CPU TIME: 1441.823647 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 -294.8114963059 0.035320 0.238E-01
2 -294.8621207919 0.047801 0.249E-02
3 -294.8629368534 0.046537 0.786E-04
4 -294.8630321758 0.047277 0.370E-05
5 -294.8630379076 0.047224 0.159E-06
6 -294.8630381453 0.047202 0.495E-08
7 -294.8630381530 0.047199 0.185E-09
8 -294.8630381532 0.047198 0.497E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.356712 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.839080 s ] [ CPU TIME: 1447.668773 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.356712 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.839472 s ] [ CPU TIME: 1447.697365 s ] <<<<< ..
* Energy of state 1 -294.8630381532381
* S^2 of state 1 0.4719821122730349E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.356926 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.966585 s ] [ CPU TIME: 1455.879471 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.356926 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.966972 s ] [ CPU TIME: 1455.908103 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 67
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8630381532381
.. >>>>> [ RES MEM : 1.356926 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.976072 s ] [ CPU TIME: 1456.558875 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.356926 GB ] [ VIRT MEM : 7.909332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.976453 s ] [ CPU TIME: 1456.586663 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 67
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1864174604415893E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5366750603 0.896E-03 2.4877736315 0.2083626035 2.1345
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.357925 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.490479 s ] [ CPU TIME: 1627.799413 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.357925 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.490900 s ] [ CPU TIME: 1627.829186 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 67
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3071873413314113
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.86303815
# PT2 -0.67402574 0.00073225
# rPT2 -0.55773510 0.00060591
#
# E+PT2 -295.53706389 0.00073225
# E+rPT2 -295.42077325 0.00060591
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.719821122730349E-002
E = -294.863038153238
Variance = 2.48839695687094
PT norm = 0.456623643901530
PT2 = -0.674025736475468
rPT2 = -0.557735095514680
E+PT2 = -295.537063889714 +/- 7.322474099630456E-004
E+rPT2 = -295.420773248753 +/- 6.059116989681599E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.23809850715
Vee = 312.991704033603
Vecp = 0.000000000000000E+000
T = 294.525681509355
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5972 -295.59435324
-0.6284 -295.59974684
-0.6509 -295.60469804
-0.6679 -295.60723179
-0.6802 -295.60959829
-0.6890 -295.61567828
-0.7012 -295.62187045
=========== ===================
* Number of unique alpha determinants 582
* Number of unique beta determinants 583
.. >>>>> [ RES MEM : 1.358059 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.557532 s ] [ CPU TIME: 1632.486293 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) 0.5241930484771729E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -294.8631980587 0.047195 0.266E-01
2 -294.9253786376 0.052063 0.232E-02
3 -294.9262790831 0.050037 0.775E-04
4 -294.9263797138 0.050448 0.221E-05
5 -294.9263835111 0.050412 0.985E-07
6 -294.9263836634 0.050406 0.346E-08
7 -294.9263836690 0.050407 0.115E-09
8 -294.9263836692 0.050407 0.415E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.361790 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.601354 s ] [ CPU TIME: 1635.631837 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.361790 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.601779 s ] [ CPU TIME: 1635.662530 s ] <<<<< ..
* Energy of state 1 -294.9263836692250
* S^2 of state 1 0.5040677343758934E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.361824 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.738430 s ] [ CPU TIME: 1643.641722 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.361824 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.738840 s ] [ CPU TIME: 1643.671259 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 89
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.9263836692250
.. >>>>> [ RES MEM : 1.361824 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.745741 s ] [ CPU TIME: 1644.165742 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.361824 GB ] [ VIRT MEM : 7.921894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.746126 s ] [ CPU TIME: 1644.193800 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 89
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3250534534454345E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5210743347 0.559E-03 2.3287954108 0.1717142065 3.6124
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.387020 GB ] [ VIRT MEM : 7.949329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.780931 s ] [ CPU TIME: 1922.476260 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.387020 GB ] [ VIRT MEM : 7.949329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.781317 s ] [ CPU TIME: 1922.502644 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 89
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3797950424845313
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.92638367
# PT2 -0.59434218 0.00031861
# rPT2 -0.50727581 0.00027193
#
# E+PT2 -295.52072585 0.00031861
# E+rPT2 -295.43365948 0.00027193
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.040677343758934E-002
E = -294.926383669225
Variance = 2.32737863295855
PT norm = 0.414288748986849
PT2 = -0.594342176189872
rPT2 = -0.507275807911474
E+PT2 = -295.520725845415 +/- 3.186058978890707E-004
E+rPT2 = -295.433659477136 +/- 2.719326858025412E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.22954985529
Vee = 312.888088550999
Vecp = 0.000000000000000E+000
T = 294.557402824108
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5577 -295.56320692
-0.5972 -295.57544093
-0.6284 -295.58333913
-0.6509 -295.58923660
-0.6679 -295.59300245
-0.6802 -295.59602598
-0.6890 -295.60087442
=========== ===================
* Number of unique alpha determinants 1058
* Number of unique beta determinants 1057
.. >>>>> [ RES MEM : 1.387093 GB ] [ VIRT MEM : 7.949329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.838462 s ] [ CPU TIME: 1926.386865 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) 0.1004023477435112E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -294.9264357127 0.050356 0.276E-01
2 -294.9998768820 0.052362 0.224E-02
3 -295.0008999903 0.050259 0.718E-04
4 -295.0010026875 0.050527 0.338E-05
5 -295.0010082821 0.050465 0.228E-06
6 -295.0010086640 0.050450 0.973E-08
7 -295.0010086800 0.050454 0.289E-09
8 -295.0010086805 0.050455 0.732E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.394138 GB ] [ VIRT MEM : 7.949329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.019481 s ] [ CPU TIME: 1939.154679 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.392891 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.020664 s ] [ CPU TIME: 1939.238718 s ] <<<<< ..
* Energy of state 1 -295.0010086804682
* S^2 of state 1 0.5045504966799810E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.392891 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.229146 s ] [ CPU TIME: 1950.327372 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.392891 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.229548 s ] [ CPU TIME: 1950.356193 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0010086804682
.. >>>>> [ RES MEM : 1.394592 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.235998 s ] [ CPU TIME: 1950.819150 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.394592 GB ] [ VIRT MEM : 7.945423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.236389 s ] [ CPU TIME: 1950.847565 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6023156046867371E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5109201851 0.195E-03 2.1365800258 0.1364634426 6.8526
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.444672 GB ] [ VIRT MEM : 8.000298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.654094 s ] [ CPU TIME: 2472.728815 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.444672 GB ] [ VIRT MEM : 8.000298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.654498 s ] [ CPU TIME: 2472.758574 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4626239955601387
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.00100868
# PT2 -0.50845866 0.00029788
# rPT2 -0.44751784 0.00026218
#
# E+PT2 -295.50946734 0.00029788
# E+rPT2 -295.44852652 0.00026218
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 5.045504966799810E-002
E = -295.001008680468
Variance = 2.12893492687256
PT norm = 0.369019207255977
PT2 = -0.508458662531363
rPT2 = -0.447517841944086
E+PT2 = -295.509467343000 +/- 2.978811298187586E-004
E+rPT2 = -295.448526522412 +/- 2.621788754835778E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.22236181489
Vee = 312.773756369208
Vecp = 0.000000000000000E+000
T = 294.589921954260
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5073 -295.55986344
-0.5577 -295.56122765
-0.5972 -295.56768991
-0.6284 -295.57351373
-0.6509 -295.57836454
-0.6679 -295.58187018
-0.6802 -295.58472397
=========== ===================
* Number of unique alpha determinants 1850
* Number of unique beta determinants 1850
.. >>>>> [ RES MEM : 1.445141 GB ] [ VIRT MEM : 8.000298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.763143 s ] [ CPU TIME: 2480.475053 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) 0.1917008683085442E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.0010452178 0.050545 0.280E-01
2 -295.0846970715 0.048325 0.201E-02
3 -295.0857922170 0.046326 0.676E-04
4 -295.0859014330 0.046511 0.194E-05
5 -295.0859049977 0.046491 0.104E-06
6 -295.0859051683 0.046483 0.407E-08
7 -295.0859051759 0.046483 0.142E-09
8 -295.0859051762 0.046484 0.458E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.458309 GB ] [ VIRT MEM : 8.009476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.919109 s ] [ CPU TIME: 2491.675154 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.455612 GB ] [ VIRT MEM : 8.004887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.919984 s ] [ CPU TIME: 2491.738444 s ] <<<<< ..
* Energy of state 1 -295.0859051761528
* S^2 of state 1 0.4648360206031776E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.455612 GB ] [ VIRT MEM : 8.004887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.221410 s ] [ CPU TIME: 2505.760942 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.455612 GB ] [ VIRT MEM : 8.004887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.221840 s ] [ CPU TIME: 2505.791544 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -295.0859051761528
.. >>>>> [ RES MEM : 1.455017 GB ] [ VIRT MEM : 8.000980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.231264 s ] [ CPU TIME: 2506.458906 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.455017 GB ] [ VIRT MEM : 8.000980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.231687 s ] [ CPU TIME: 2506.489052 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10643
* Number of fragmented tasks 403
* Number of threads for PT2 72
* Memory (Gb) 0.1157201111316681
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5041349026 0.237E-02 1.8852131079 0.1031163599 6.7685
9 -295.5046040187 0.645E-03 1.8913322186 0.1030697193 8.6574
13 -295.5047289557 0.420E-03 1.8921346808 0.1030951528 10.3578
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.590088 GB ] [ VIRT MEM : 8.125668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.638806 s ] [ CPU TIME: 3244.433041 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.590088 GB ] [ VIRT MEM : 8.125668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.639215 s ] [ CPU TIME: 3244.462465 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5532342937185272
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.08590518
# PT2 -0.41882378 0.00041969
# rPT2 -0.37968055 0.00038046
#
# E+PT2 -295.50472896 0.00041969
# E+rPT2 -295.46558573 0.00038046
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.648360206031776E-002
E = -295.085905176153
Variance = 1.89213468079930
PT norm = 0.321084339112712
PT2 = -0.418823779532961
rPT2 = -0.379680554720010
E+PT2 = -295.504728955686 +/- 4.196862480689795E-004
E+rPT2 = -295.465585730873 +/- 3.804624170406007E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.17207403855
Vee = 312.625765757551
Vecp = 0.000000000000000E+000
T = 294.602728293890
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4475 -295.56106493
-0.5073 -295.56057163
-0.5577 -295.56103217
-0.5972 -295.56456653
-0.6284 -295.56841667
-0.6509 -295.57194213
-0.6679 -295.57471045
=========== ===================
* Number of unique alpha determinants 3159
* Number of unique beta determinants 3159
.. >>>>> [ RES MEM : 1.591705 GB ] [ VIRT MEM : 8.121761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.749717 s ] [ CPU TIME: 3252.237715 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) 0.3661739826202393E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.0859208689 0.046494 0.255E-01
2 -295.1733045664 0.040181 0.171E-02
3 -295.1743690377 0.038563 0.593E-04
4 -295.1744764035 0.038600 0.158E-05
5 -295.1744795551 0.038573 0.900E-07
6 -295.1744797105 0.038563 0.383E-08
7 -295.1744797175 0.038565 0.137E-09
8 -295.1744797178 0.038565 0.558E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.609776 GB ] [ VIRT MEM : 8.145554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.174149 s ] [ CPU TIME: 3282.692066 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.601658 GB ] [ VIRT MEM : 8.131683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.175771 s ] [ CPU TIME: 3282.808976 s ] <<<<< ..
* Energy of state 1 -295.1744797177992
* S^2 of state 1 0.3856470351994858E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.601658 GB ] [ VIRT MEM : 8.131683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.725485 s ] [ CPU TIME: 3310.535299 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.601658 GB ] [ VIRT MEM : 8.131683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.725945 s ] [ CPU TIME: 3310.568452 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -295.1744797177992
.. >>>>> [ RES MEM : 1.601933 GB ] [ VIRT MEM : 8.127777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.737017 s ] [ CPU TIME: 3311.363120 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.601933 GB ] [ VIRT MEM : 8.127777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.737448 s ] [ CPU TIME: 3311.394516 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21608
* Number of fragmented tasks 564
* Number of threads for PT2 72
* Memory (Gb) 0.2266604363918304
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5039300645 0.193E-02 1.6099059016 0.0745218553 9.1525
8 -295.5049911740 0.545E-03 1.6154616013 0.0747618237 10.5311
9 -295.5045541915 0.658E-03 1.6119618012 0.0747162577 11.5484
12 -295.5044289862 0.634E-03 1.6108705822 0.0747004432 12.6150
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.812042 GB ] [ VIRT MEM : 8.306686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.024585 s ] [ CPU TIME: 4256.524243 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.812042 GB ] [ VIRT MEM : 8.306686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.025027 s ] [ CPU TIME: 4256.556698 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 0.6453774365592736
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.17447972
# PT2 -0.32994927 0.00063416
# rPT2 -0.30701510 0.00059008
#
# E+PT2 -295.50442899 0.00063416
# E+rPT2 -295.48149482 0.00059008
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.856470351994858E-002
E = -295.174479717799
Variance = 1.61087058215681
PT norm = 0.273313818173264
PT2 = -0.329949268378893
rPT2 = -0.307015104036879
E+PT2 = -295.504428986178 +/- 6.341565504650500E-004
E+rPT2 = -295.481494821836 +/- 5.900774997116196E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.20465512296
Vee = 312.499251553356
Vecp = 0.000000000000000E+000
T = 294.673249040856
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3797 -295.54871151
-0.4475 -295.55384462
-0.5073 -295.55575124
-0.5577 -295.55707151
-0.5972 -295.55979062
-0.6284 -295.56274370
-0.6509 -295.56550978
=========== ===================
* Number of unique alpha determinants 5819
* Number of unique beta determinants 5818
.. >>>>> [ RES MEM : 1.813175 GB ] [ VIRT MEM : 8.306686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.532185 s ] [ CPU TIME: 4285.178014 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) 0.7163609564304352E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.1744865952 0.038558 0.215E-01
2 -295.2577102188 0.026537 0.122E-02
3 -295.2586025414 0.025430 0.504E-04
4 -295.2586994186 0.025339 0.204E-05
5 -295.2587031109 0.025301 0.157E-06
6 -295.2587034034 0.025289 0.762E-08
7 -295.2587034192 0.025290 0.332E-09
8 -295.2587034199 0.025291 0.116E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.848602 GB ] [ VIRT MEM : 8.357967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.710047 s ] [ CPU TIME: 4369.609969 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.832310 GB ] [ VIRT MEM : 8.330128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.712802 s ] [ CPU TIME: 4369.808285 s ] <<<<< ..
* Energy of state 1 -295.2587034198705
* S^2 of state 1 0.2529064490259285E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.818569 GB ] [ VIRT MEM : 8.312378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.448960 s ] [ CPU TIME: 4403.360615 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.818569 GB ] [ VIRT MEM : 8.312378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.449441 s ] [ CPU TIME: 4403.395624 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -295.2587034198705
.. >>>>> [ RES MEM : 1.819393 GB ] [ VIRT MEM : 8.312378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.463717 s ] [ CPU TIME: 4404.420175 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.819393 GB ] [ VIRT MEM : 8.312378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.464205 s ] [ CPU TIME: 4404.455697 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 54332
* Number of fragmented tasks 11143
* Number of threads for PT2 72
* Memory (Gb) 0.4485410869121552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5111969984 0.148E-02 1.3408512694 0.0523271710 11.0468
5 -295.5106512297 0.988E-03 1.3389548015 0.0521911767 12.3503
8 -295.5107604144 0.110E-02 1.3415653237 0.0521483122 13.6698
9 -295.5110018508 0.999E-03 1.3432424995 0.0521941661 14.9204
11 -295.5113328216 0.923E-03 1.3447602251 0.0522641013 16.1663
12 -295.5112839387 0.842E-03 1.3450015204 0.0522409223 18.3078
13 -295.5110174351 0.819E-03 1.3429529621 0.0522268118 20.1734
17 -295.5109913157 0.659E-03 1.3424857399 0.0522290160 21.3693
18 -295.5109618710 0.626E-03 1.3427205798 0.0522069630 25.6229
21 -295.5107265885 0.568E-03 1.3422075452 0.0521306244 27.4913
26 -295.5105594347 0.508E-03 1.3396614948 0.0521429052 28.9985
27 -295.5106743054 0.502E-03 1.3402452492 0.0521695473 30.6526
29 -295.5106772570 0.493E-03 1.3405851710 0.0521654228 32.6513
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.099640 GB ] [ VIRT MEM : 8.538612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.417138 s ] [ CPU TIME: 6965.076430 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.099640 GB ] [ VIRT MEM : 8.538612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.417632 s ] [ CPU TIME: 6965.111656 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 0.7286152260364097
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.25870342
# PT2 -0.25197384 0.00049323
# rPT2 -0.23948120 0.00046878
#
# E+PT2 -295.51067726 0.00049323
# E+rPT2 -295.49818462 0.00046878
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.529064490259285E-002
E = -295.258703419871
Variance = 1.34058517103702
PT norm = 0.228397510448005
PT2 = -0.251973837176023
rPT2 = -0.239481199173550
E+PT2 = -295.510677257047 +/- 4.932349000153442E-004
E+rPT2 = -295.498184619044 +/- 4.687807538026429E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.31791632969
Vee = 312.434210196007
Vecp = 0.000000000000000E+000
T = 294.767327902861
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3070 -295.55736812
-0.3797 -295.55348635
-0.4475 -295.55468506
-0.5073 -295.55558828
-0.5577 -295.55642166
-0.5972 -295.55823262
-0.6284 -295.56031926
=========== ===================
* Number of unique alpha determinants 11469
* Number of unique beta determinants 11470
.. >>>>> [ RES MEM : 2.103828 GB ] [ VIRT MEM : 8.538612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.941200 s ] [ CPU TIME: 7002.529539 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) 0.1426513157784939
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.2587051232 0.025291 0.154E-01
2 -295.3240594179 0.011304 0.603E-03
3 -295.3246232964 0.010797 0.429E-04
4 -295.3246946762 0.010701 0.152E-05
5 -295.3246973843 0.010680 0.974E-07
6 -295.3246975824 0.010672 0.477E-08
7 -295.3246975929 0.010670 0.214E-09
8 -295.3246975934 0.010670 0.858E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.173927 GB ] [ VIRT MEM : 8.641163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.675914 s ] [ CPU TIME: 7270.739757 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.140953 GB ] [ VIRT MEM : 8.585491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.681193 s ] [ CPU TIME: 7271.119399 s ] <<<<< ..
* Energy of state 1 -295.3246975934231
* S^2 of state 1 0.1067042748845497E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.108116 GB ] [ VIRT MEM : 8.548378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.856794 s ] [ CPU TIME: 7317.771172 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.108116 GB ] [ VIRT MEM : 8.548378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.857388 s ] [ CPU TIME: 7317.814294 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -295.3246975934231
.. >>>>> [ RES MEM : 2.118080 GB ] [ VIRT MEM : 8.558167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.889620 s ] [ CPU TIME: 7320.128477 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.118080 GB ] [ VIRT MEM : 8.558167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.890187 s ] [ CPU TIME: 7320.169642 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 119728
* Number of fragmented tasks 16207
* Number of threads for PT2 72
* Memory (Gb) 0.8923023879528046
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5181676059 0.156E-02 1.1156791644 0.0368507293 13.3584
4 -295.5178630507 0.103E-02 1.1158280961 0.0367594659 15.6726
5 -295.5177369652 0.789E-03 1.1206718035 0.0365818030 20.6268
6 -295.5182957900 0.866E-03 1.1206841627 0.0367867438 22.5624
7 -295.5182604972 0.726E-03 1.1182569980 0.0368355429 25.8604
11 -295.5173516830 0.771E-03 1.1131956429 0.0366430706 31.3691
14 -295.5177175602 0.733E-03 1.1164660947 0.0366857691 33.1974
15 -295.5178934312 0.704E-03 1.1161754973 0.0367651495 34.2987
17 -295.5177391535 0.679E-03 1.1156759069 0.0367365607 35.7344
18 -295.5179804324 0.685E-03 1.1183785002 0.0367356246 37.5212
19 -295.5176738611 0.699E-03 1.1166934253 0.0366694668 40.0429
20 -295.5175553855 0.674E-03 1.1157571030 0.0366590440 42.8533
23 -295.5176259804 0.648E-03 1.1180599186 0.0366267617 44.6131
24 -295.5175816381 0.622E-03 1.1175756475 0.0366256595 47.0995
26 -295.5178131610 0.626E-03 1.1189988044 0.0366545513 48.3984
27 -295.5179621673 0.620E-03 1.1192230331 0.0367003306 52.5503
29 -295.5180538052 0.593E-03 1.1176855823 0.0367754509 54.7270
30 -295.5181563565 0.582E-03 1.1184099792 0.0367914010 60.0194
34 -295.5180327640 0.479E-03 1.1174418449 0.0367635717 66.6058
40 -295.5180946390 0.439E-03 1.1171087618 0.0367949834 68.2977
41 -295.5179036628 0.469E-03 1.1158028766 0.0367649001 71.2915
42 -295.5179013507 0.458E-03 1.1154190445 0.0367706277 72.6516
43 -295.5178920828 0.447E-03 1.1154362377 0.0367652481 74.2596
45 -295.5177545066 0.477E-03 1.1144742769 0.0367350928 75.9717
47 -295.5176967470 0.471E-03 1.1140306469 0.0367244252 77.6189
48 -295.5177016513 0.443E-03 1.1141664953 0.0367239429 82.7064
53 -295.5177004086 0.394E-03 1.1132468379 0.0367502977 85.1462
55 -295.5178483492 0.393E-03 1.1142394885 0.0367718461 90.4289
61 -295.5177180857 0.375E-03 1.1126336231 0.0367721775 92.6898
63 -295.5177765488 0.366E-03 1.1128880883 0.0367837234 96.3108
69 -295.5177244454 0.345E-03 1.1127021079 0.0367707629 97.7344
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.844265 GB ] [ VIRT MEM : 9.191357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.045958 s ] [ CPU TIME: 14382.130877 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.844265 GB ] [ VIRT MEM : 9.191357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.046532 s ] [ CPU TIME: 14382.172180 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 0.7919893919906563
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.32469759
# PT2 -0.19305024 0.00034113
# rPT2 -0.18620207 0.00032903
#
# E+PT2 -295.51774783 0.00034113
# E+rPT2 -295.51089966 0.00032903
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.067042748845497E-002
E = -295.324697593423
Variance = 1.11272488171321
PT norm = 0.191776366693524
PT2 = -0.193050237544071
rPT2 = -0.186202065429457
E+PT2 = -295.517747830967 +/- 3.411323940574008E-004
E+rPT2 = -295.510899658853 +/- 3.290312261018734E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.37644597908
Vee = 312.378763193585
Vecp = 0.000000000000000E+000
T = 294.815310381120
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2395 -295.55533669
-0.3070 -295.55634381
-0.3797 -295.55447542
-0.4475 -295.55496956
-0.5073 -295.55550549
-0.5577 -295.55607950
-0.5972 -295.55736819
=========== ===================
* Number of unique beta determinants 24571
* Number of unique alpha determinants 24572
.. >>>>> [ RES MEM : 2.837578 GB ] [ VIRT MEM : 9.180183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.844095 s ] [ CPU TIME: 14511.030010 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) 0.2899992354214191
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3246983355 0.010670 0.779E-02
2 -295.3585447068 0.002815 0.332E-03
3 -295.3590150884 0.002669 0.266E-04
4 -295.3590773084 0.002709 0.299E-05
5 -295.3590849802 0.002737 0.258E-06
6 -295.3590855138 0.002739 0.172E-07
7 -295.3590855495 0.002739 0.134E-08
8 -295.3590855521 0.002739 0.108E-09
9 -295.3590855523 0.002739 0.546E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.030186 GB ] [ VIRT MEM : 9.391758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.438519 s ] [ CPU TIME: 15622.123046 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.956978 GB ] [ VIRT MEM : 9.280910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.454570 s ] [ CPU TIME: 15623.276305 s ] <<<<< ..
* Energy of state 1 -295.3590855523399
* S^2 of state 1 0.2739309769504149E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.886711 GB ] [ VIRT MEM : 9.207176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.664318 s ] [ CPU TIME: 15689.206807 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.886711 GB ] [ VIRT MEM : 9.207176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.665140 s ] [ CPU TIME: 15689.265961 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -295.3590855523399
.. >>>>> [ RES MEM : 2.903107 GB ] [ VIRT MEM : 9.224705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.720383 s ] [ CPU TIME: 15693.233130 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.903107 GB ] [ VIRT MEM : 9.224705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.721165 s ] [ CPU TIME: 15693.289455 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 235992
* Number of fragmented tasks 19778
* Number of threads for PT2 72
* Memory (Gb) 1.779824990034103
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5241975833 0.104E-02 0.9976277942 0.0297532196 26.7654
4 -295.5238033836 0.799E-03 0.9966247140 0.0296870821 35.3667
6 -295.5247180151 0.807E-03 1.0058488830 0.0297542163 39.4656
8 -295.5239736877 0.866E-03 1.0003777568 0.0296505394 42.7002
9 -295.5233695783 0.983E-03 0.9982036187 0.0294971917 47.0199
10 -295.5231445117 0.906E-03 0.9989112946 0.0294038578 50.9546
11 -295.5229388843 0.844E-03 0.9962826401 0.0294027989 52.7239
12 -295.5225337777 0.840E-03 0.9944399268 0.0293357951 58.8606
14 -295.5228933388 0.789E-03 0.9956735892 0.0294181526 64.1640
15 -295.5227922452 0.740E-03 0.9943186079 0.0294061890 65.3424
18 -295.5222997637 0.696E-03 0.9914949889 0.0293055379 68.1286
19 -295.5226852666 0.765E-03 0.9932308368 0.0293845450 69.7926
20 -295.5228043935 0.735E-03 0.9949056975 0.0293850560 74.8926
22 -295.5226441907 0.655E-03 0.9927646171 0.0293853396 79.2126
23 -295.5225573731 0.631E-03 0.9915655571 0.0293845792 80.9220
24 -295.5225940367 0.605E-03 0.9916953456 0.0293971281 83.4909
25 -295.5226137043 0.581E-03 0.9917236160 0.0294056086 87.2308
27 -295.5227247367 0.561E-03 0.9928685690 0.0294148602 91.5666
28 -295.5228768383 0.540E-03 0.9936011056 0.0294431014 93.1496
29 -295.5229204800 0.523E-03 0.9940760953 0.0294380915 94.4803
30 -295.5230962226 0.535E-03 0.9951228265 0.0294736708 97.7246
31 -295.5229649804 0.534E-03 0.9945113143 0.0294426209 103.3798
32 -295.5229931224 0.518E-03 0.9951264425 0.0294311816 106.9116
33 -295.5230654250 0.513E-03 0.9956119119 0.0294378309 108.7606
34 -295.5232035431 0.517E-03 0.9964895682 0.0294608699 110.1786
35 -295.5233247621 0.517E-03 0.9972386945 0.0294836456 113.8156
37 -295.5230706064 0.523E-03 0.9953752052 0.0294441037 115.5046
38 -295.5231457424 0.515E-03 0.9958054156 0.0294568927 117.4836
39 -295.5231619045 0.502E-03 0.9957927303 0.0294585189 119.4222
40 -295.5232609417 0.499E-03 0.9964229729 0.0294781927 121.9178
41 -295.5232017839 0.490E-03 0.9961211890 0.0294651664 126.1204
42 -295.5231744839 0.479E-03 0.9961620668 0.0294517885 127.1636
43 -295.5232177111 0.477E-03 0.9965474964 0.0294540760 128.9546
44 -295.5232094219 0.466E-03 0.9963577248 0.0294561876 130.5971
45 -295.5231189581 0.465E-03 0.9957278966 0.0294423182 132.9266
47 -295.5229958436 0.426E-03 0.9950722612 0.0294200284 134.1126
48 -295.5230036788 0.417E-03 0.9950214489 0.0294243000 138.8436
50 -295.5231283972 0.410E-03 0.9962462537 0.0294325423 143.8595
52 -295.5230440723 0.401E-03 0.9956078449 0.0294210449 146.4496
54 -295.5230001265 0.387E-03 0.9956042800 0.0294056387 149.2206
55 -295.5229841261 0.380E-03 0.9953571204 0.0294087546 151.0071
58 -295.5230120701 0.358E-03 0.9955914799 0.0294154414 152.2521
59 -295.5229703951 0.354E-03 0.9953939917 0.0294069106 154.4874
61 -295.5229782702 0.343E-03 0.9954133912 0.0294072038 158.2756
63 -295.5229515320 0.333E-03 0.9948148775 0.0294127610 160.7886
65 -295.5229218832 0.328E-03 0.9944697621 0.0294122406 162.1996
67 -295.5229618455 0.323E-03 0.9950442618 0.0294102475 163.7514
69 -295.5230426940 0.325E-03 0.9957942491 0.0294185198 165.1615
70 -295.5230066457 0.322E-03 0.9953684571 0.0294167406 166.1750
71 -295.5230389608 0.319E-03 0.9957523083 0.0294181784 168.5778
73 -295.5230861320 0.313E-03 0.9959158525 0.0294260344 172.9218
74 -295.5229364439 0.303E-03 0.9953541371 0.0293908461 174.7477
75 -295.5229377473 0.299E-03 0.9952751706 0.0293927704 175.8999
77 -295.5228420387 0.300E-03 0.9945764732 0.0293794427 178.3837
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.629272 GB ] [ VIRT MEM : 9.613453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407.593850 s ] [ CPU TIME: 28600.288185 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.629272 GB ] [ VIRT MEM : 9.613453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407.594630 s ] [ CPU TIME: 28600.343790 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8237164430800845
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.35908555
# PT2 -0.16375649 0.00029961
# rPT2 -0.15908272 0.00029106
#
# E+PT2 -295.52284204 0.00029961
# E+rPT2 -295.51816828 0.00029106
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.739309769504149E-003
E = -295.359085552340
Variance = 0.994576473246460
PT norm = 0.171404325204898
PT2 = -0.163756486375093
rPT2 = -0.159082724583791
E+PT2 = -295.522842038715 +/- 2.996148981198049E-004
E+rPT2 = -295.518168276924 +/- 2.910636114261616E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.40832700141
Vee = 312.346298508833
Vecp = 0.000000000000000E+000
T = 294.845268129288
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1862 -295.56080617
-0.2395 -295.55726538
-0.3070 -295.55712165
-0.3797 -295.55553972
-0.4475 -295.55567246
-0.5073 -295.55596136
-0.5577 -295.55634122
=========== ===================
* Number of unique beta determinants 48527
* Number of unique alpha determinants 49177
.. >>>>> [ RES MEM : 3.714550 GB ] [ VIRT MEM : 9.700397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.524740 s ] [ CPU TIME: 28882.190488 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) 0.5799713805317879
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3590856636 0.002739 0.262E-02
2 -295.3700143509 0.002466 0.762E-03
3 -295.3708809455 0.002733 0.141E-03
4 -295.3712512704 0.002927 0.452E-04
5 -295.3713293878 0.002957 0.273E-05
6 -295.3713361530 0.002938 0.442E-06
7 -295.3713371350 0.002929 0.504E-07
8 -295.3713372785 0.002929 0.778E-08
9 -295.3713372935 0.002930 0.655E-09
10 -295.3713372953 0.002930 0.841E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.662937 GB ] [ VIRT MEM : 9.706036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.450418 s ] [ CPU TIME: 31477.513844 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.355381 GB ] [ VIRT MEM : 9.338348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.489339 s ] [ CPU TIME: 31480.309731 s ] <<<<< ..
* Energy of state 1 -295.3713372953100
* S^2 of state 1 0.2930245043706389E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.353455 GB ] [ VIRT MEM : 9.332417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.599417 s ] [ CPU TIME: 31568.901192 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.353455 GB ] [ VIRT MEM : 9.332417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.600586 s ] [ CPU TIME: 31568.984870 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -295.3713372953100
.. >>>>> [ RES MEM : 3.388786 GB ] [ VIRT MEM : 9.368019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.728463 s ] [ CPU TIME: 31578.169099 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.388786 GB ] [ VIRT MEM : 9.368019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.729605 s ] [ CPU TIME: 31578.251190 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 442468
* Number of fragmented tasks 21550
* Number of threads for PT2 72
* Memory (Gb) 3.554870194196701
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5266880638 0.518E-02 0.9655051277 0.0272025241 47.9110
4 -295.5268359971 0.348E-02 0.9686041339 0.0271740703 52.1282
6 -295.5251971405 0.243E-02 0.9573457682 0.0269030248 68.0052
7 -295.5251783344 0.204E-02 0.9589467489 0.0268434098 69.3944
8 -295.5245099168 0.187E-02 0.9542479535 0.0267477928 71.1974
10 -295.5251224898 0.153E-02 0.9605954384 0.0267748061 76.9958
12 -295.5243857408 0.136E-02 0.9566573567 0.0266403600 88.8944
13 -295.5245845049 0.127E-02 0.9588635563 0.0266469887 96.1868
14 -295.5245487193 0.117E-02 0.9574496701 0.0266749025 98.1384
17 -295.5252049841 0.111E-02 0.9617432483 0.0267682355 99.5916
18 -295.5248390243 0.106E-02 0.9596881787 0.0266908012 104.0889
19 -295.5247795084 0.100E-02 0.9594307776 0.0266831076 116.9564
20 -295.5247916190 0.950E-03 0.9603201850 0.0266668909 122.7121
22 -295.5246899505 0.835E-03 0.9591272031 0.0266520338 134.7984
26 -295.5249696262 0.735E-03 0.9598424606 0.0267202482 136.8828
27 -295.5249778384 0.707E-03 0.9597943848 0.0267179574 143.3120
29 -295.5252942380 0.643E-03 0.9616131227 0.0267749343 144.6834
30 -295.5254954371 0.653E-03 0.9621991761 0.0268229124 154.7301
32 -295.5255153753 0.632E-03 0.9618355640 0.0268385378 161.6445
34 -295.5257677762 0.613E-03 0.9635093949 0.0268744590 169.9862
35 -295.5257839541 0.596E-03 0.9636971763 0.0268751535 176.0128
38 -295.5259746275 0.555E-03 0.9651130651 0.0269011444 181.5324
40 -295.5259154507 0.538E-03 0.9644822651 0.0268973140 184.6523
41 -295.5260289737 0.537E-03 0.9652303662 0.0269160803 191.8224
42 -295.5260779558 0.526E-03 0.9652731838 0.0269317945 197.4944
45 -295.5259771262 0.491E-03 0.9639458590 0.0269336263 203.6334
47 -295.5258888993 0.476E-03 0.9635003048 0.0269185041 210.0764
49 -295.5259917426 0.431E-03 0.9643951136 0.0269304504 213.3901
51 -295.5261308049 0.443E-03 0.9650205196 0.0269600914 215.3551
53 -295.5260437124 0.440E-03 0.9641980245 0.0269535353 221.7635
54 -295.5260384542 0.432E-03 0.9641278732 0.0269543591 225.9884
56 -295.5259143748 0.427E-03 0.9630298547 0.0269407426 231.3777
59 -295.5260093301 0.411E-03 0.9636268933 0.0269562188 233.2604
60 -295.5259643670 0.392E-03 0.9634759359 0.0269462671 237.1457
62 -295.5260061834 0.380E-03 0.9636335562 0.0269547718 241.8769
63 -295.5260752488 0.381E-03 0.9641832537 0.0269647368 245.1482
65 -295.5260516149 0.372E-03 0.9639542981 0.0269647273 246.7904
67 -295.5259715061 0.367E-03 0.9635351702 0.0269504798 249.8659
69 -295.5258770304 0.363E-03 0.9628204129 0.0269370771 255.6965
71 -295.5257112192 0.367E-03 0.9617695530 0.0269100972 258.6212
73 -295.5257310867 0.357E-03 0.9618618883 0.0269135655 262.1320
75 -295.5257505889 0.355E-03 0.9618344151 0.0269185548 266.6324
80 -295.5257581982 0.337E-03 0.9618123198 0.0269166913 272.9531
81 -295.5257794216 0.333E-03 0.9619469169 0.0269199995 274.8305
82 -295.5257758225 0.329E-03 0.9617851694 0.0269215981 281.7655
84 -295.5258307769 0.324E-03 0.9619555608 0.0269339700 289.1025
87 -295.5258144639 0.312E-03 0.9615801152 0.0269343737 297.9586
91 -295.5258085368 0.302E-03 0.9614869394 0.0269325108 300.6271
92 -295.5258308178 0.300E-03 0.9618751258 0.0269301416 302.1105
93 -295.5258647316 0.298E-03 0.9620692036 0.0269356691 306.7325
97 -295.5258761904 0.289E-03 0.9621192998 0.0269351157 321.0402
104 -295.5258398036 0.277E-03 0.9617858691 0.0269303379 327.3612
105 -295.5258451560 0.274E-03 0.9617445237 0.0269338282 331.2296
107 -295.5258028898 0.272E-03 0.9617400151 0.0269238961 333.2844
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.879517 GB ] [ VIRT MEM : 9.539349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 787.252703 s ] [ CPU TIME: 55488.850382 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.879517 GB ] [ VIRT MEM : 9.539349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 787.253842 s ] [ CPU TIME: 55488.932557 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8339222921353207
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.37133730
# PT2 -0.15453124 0.00027471
# rPT2 -0.15047848 0.00026750
#
# E+PT2 -295.52586854 0.00027471
# E+rPT2 -295.52181577 0.00026750
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.930245043706389E-003
E = -295.371337295310
Variance = 0.962178940403155
PT norm = 0.164111325256576
PT2 = -0.154531242477476
rPT2 = -0.150478476825789
E+PT2 = -295.525868537787 +/- 2.747063149767560E-004
E+rPT2 = -295.521815772136 +/- 2.675018150983475E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.42224780798
Vee = 312.327800500278
Vecp = 0.000000000000000E+000
T = 294.865435201437
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1591 -295.58560630
-0.1862 -295.56596446
-0.2395 -295.55991781
-0.3070 -295.55873855
-0.3797 -295.55698229
-0.4475 -295.55681602
-0.5073 -295.55689621
=========== ===================
* Number of unique beta determinants 93663
* Number of unique alpha determinants 95133
.. >>>>> [ RES MEM : 4.018623 GB ] [ VIRT MEM : 9.671524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 796.288122 s ] [ CPU TIME: 56133.725021 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) 1.150302849709988
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3713373371 0.002930 0.115E-02
2 -295.3765907745 0.003469 0.238E-03
3 -295.3768553842 0.003612 0.497E-04
4 -295.3770046415 0.003851 0.184E-04
5 -295.3770447682 0.003930 0.159E-05
6 -295.3770491588 0.003904 0.393E-06
7 -295.3770500929 0.003894 0.531E-07
8 -295.3770502581 0.003889 0.121E-07
9 -295.3770502826 0.003887 0.165E-08
10 -295.3770502874 0.003887 0.254E-09
11 -295.3770502880 0.003887 0.204E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.650581 GB ] [ VIRT MEM : 10.391647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 888.098445 s ] [ CPU TIME: 62522.425691 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.006149 GB ] [ VIRT MEM : 9.657749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 888.179224 s ] [ CPU TIME: 62528.228259 s ] <<<<< ..
* Energy of state 1 -295.3770502879504
* S^2 of state 1 0.3886860350057379E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.004993 GB ] [ VIRT MEM : 9.653664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 897.362479 s ] [ CPU TIME: 62671.874397 s ] <<<<< ..
* Number of generators 655355
.. >>>>> [ RES MEM : 4.004993 GB ] [ VIRT MEM : 9.653664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 897.364405 s ] [ CPU TIME: 62672.011104 s ] <<<<< ..
* Number of selectors 655355
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -295.3770502879504
.. >>>>> [ RES MEM : 4.080990 GB ] [ VIRT MEM : 9.731014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 897.709523 s ] [ CPU TIME: 62696.452800 s ] <<<<< ..
* Number of generators 655355
.. >>>>> [ RES MEM : 4.080990 GB ] [ VIRT MEM : 9.731014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 897.711398 s ] [ CPU TIME: 62696.585861 s ] <<<<< ..
* Number of selectors 655355
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 875632
* Number of fragmented tasks 22793
* Number of threads for PT2 72
* Memory (Gb) 7.104997243173420
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5287190779 0.492E-03 0.9530996101 0.0261014587 84.8581
4 -295.5287218042 0.330E-03 0.9522298629 0.0261445531 91.4811
5 -295.5274990645 0.135E-02 0.9422553819 0.0259920555 94.1531
6 -295.5269936398 0.121E-02 0.9381202265 0.0259170213 103.3241
7 -295.5272911930 0.111E-02 0.9402254779 0.0259580572 128.7991
9 -295.5268990791 0.105E-02 0.9368252968 0.0259318595 136.4201
10 -295.5275684622 0.116E-02 0.9424261756 0.0260163621 143.5433
11 -295.5275099509 0.103E-02 0.9420654391 0.0260032699 145.9721
12 -295.5277169039 0.961E-03 0.9439926881 0.0260266470 148.5052
13 -295.5273733658 0.950E-03 0.9424639865 0.0259549273 155.0461
14 -295.5268975064 0.100E-02 0.9383292556 0.0259059077 162.9121
15 -295.5266357912 0.970E-03 0.9370193218 0.0258537132 172.8211
18 -295.5265895264 0.792E-03 0.9370585999 0.0258435707 183.1201
19 -295.5266602095 0.752E-03 0.9375127067 0.0258536050 194.7169
21 -295.5267678543 0.678E-03 0.9386472135 0.0258650444 199.1796
23 -295.5267179067 0.623E-03 0.9393939474 0.0258287723 210.6111
24 -295.5266040795 0.607E-03 0.9385347954 0.0258077365 215.3781
25 -295.5264680602 0.598E-03 0.9372040712 0.0257968136 227.6531
27 -295.5264068619 0.629E-03 0.9366605888 0.0257952767 229.7871
28 -295.5266132425 0.641E-03 0.9378736781 0.0258395768 235.9981
29 -295.5267050731 0.625E-03 0.9387310098 0.0258501358 244.9954
30 -295.5266717260 0.605E-03 0.9384700387 0.0258462655 252.5731
31 -295.5265281240 0.602E-03 0.9371976805 0.0258288529 256.6071
32 -295.5263811267 0.602E-03 0.9359273362 0.0258140496 273.4891
34 -295.5263813749 0.569E-03 0.9359715375 0.0258085592 279.9560
35 -295.5266218444 0.603E-03 0.9379457323 0.0258427354 281.9451
36 -295.5266820004 0.589E-03 0.9383832102 0.0258537491 290.6902
38 -295.5268491154 0.592E-03 0.9396748891 0.0258812289 300.0987
40 -295.5269324175 0.570E-03 0.9400319681 0.0259003419 301.1293
41 -295.5271120468 0.585E-03 0.9415526485 0.0259199207 310.1054
43 -295.5272094833 0.528E-03 0.9414253700 0.0259573217 313.1132
44 -295.5271766638 0.517E-03 0.9408534244 0.0259589450 324.3961
45 -295.5271375490 0.507E-03 0.9408539494 0.0259450952 329.0411
47 -295.5270355530 0.533E-03 0.9400616968 0.0259278323 338.7361
48 -295.5271165901 0.528E-03 0.9404578944 0.0259441243 342.1731
51 -295.5270034612 0.500E-03 0.9398161694 0.0259246850 350.9831
52 -295.5269844186 0.491E-03 0.9395366594 0.0259246484 352.2551
53 -295.5270336049 0.484E-03 0.9400450166 0.0259281453 359.5721
54 -295.5270501389 0.475E-03 0.9402434482 0.0259272459 366.5851
55 -295.5271063596 0.456E-03 0.9404611824 0.0259389015 374.1581
56 -295.5271410177 0.449E-03 0.9407654685 0.0259425412 379.8001
61 -295.5272161612 0.443E-03 0.9420942816 0.0259349623 385.3130
62 -295.5271688856 0.427E-03 0.9420007616 0.0259203759 387.7932
67 -295.5271007781 0.402E-03 0.9412562728 0.0259135423 401.7411
69 -295.5271032466 0.391E-03 0.9416722608 0.0259054050 402.8061
70 -295.5271418810 0.387E-03 0.9421078053 0.0259103039 405.9576
71 -295.5270979051 0.385E-03 0.9419673683 0.0258992621 413.5251
73 -295.5270829583 0.385E-03 0.9422440182 0.0258868425 417.3837
75 -295.5270743516 0.375E-03 0.9422453893 0.0258831407 429.4581
77 -295.5271292028 0.368E-03 0.9421432814 0.0259017145 434.2945
78 -295.5271004413 0.364E-03 0.9421442743 0.0258919478 437.8111
81 -295.5271197598 0.354E-03 0.9422404846 0.0258973002 440.1691
82 -295.5270181930 0.347E-03 0.9413291745 0.0258879647 453.5864
84 -295.5269897878 0.342E-03 0.9412707298 0.0258807184 456.5841
86 -295.5270310765 0.335E-03 0.9415037057 0.0258871125 460.0106
87 -295.5270042028 0.332E-03 0.9415016110 0.0258796038 467.7571
89 -295.5269768222 0.325E-03 0.9413521760 0.0258754409 470.7263
90 -295.5270014274 0.323E-03 0.9416150438 0.0258781898 474.7691
91 -295.5270181051 0.327E-03 0.9416296977 0.0258837388 481.3285
94 -295.5269982457 0.318E-03 0.9413378716 0.0258836125 482.4581
96 -295.5270415539 0.313E-03 0.9414776425 0.0258933533 492.4261
98 -295.5270232021 0.307E-03 0.9414650657 0.0258874839 498.5691
103 -295.5270543924 0.320E-03 0.9417658980 0.0258909963 508.0891
105 -295.5270782968 0.315E-03 0.9419738805 0.0258925119 522.9281
110 -295.5271264361 0.309E-03 0.9422899488 0.0258995072 524.3921
111 -295.5270631702 0.306E-03 0.9421567944 0.0258805452 531.5927
113 -295.5270836308 0.301E-03 0.9423354066 0.0258815937 536.3221
114 -295.5271171332 0.300E-03 0.9424962781 0.0258882946 542.8189
115 -295.5271234687 0.297E-03 0.9425869967 0.0258883938 545.7800
118 -295.5271077437 0.290E-03 0.9423317785 0.0258874261 551.0877
121 -295.5271448379 0.291E-03 0.9427736435 0.0258896112 553.2060
122 -295.5271871930 0.290E-03 0.9429424660 0.0259003685 565.2144
125 -295.5271273348 0.285E-03 0.9424446874 0.0258943616 569.5720
126 -295.5271144385 0.283E-03 0.9423829062 0.0258914297 580.1818
128 -295.5270729385 0.281E-03 0.9419423334 0.0258886798 586.8436
132 -295.5271499559 0.266E-03 0.9424040939 0.0258993656 590.3830
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.304813 GB ] [ VIRT MEM : 9.735233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1490.698209 s ] [ CPU TIME: 105040.308610 s ] <<<<< ..
* Number of generators 655355
.. >>>>> [ RES MEM : 4.304813 GB ] [ VIRT MEM : 9.735233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1490.700150 s ] [ CPU TIME: 105040.448570 s ] <<<<< ..
* Number of selectors 655355
* 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 0.8387891227990548
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.37705029
# PT2 -0.15010915 0.00026367
# rPT2 -0.14631926 0.00025701
#
# E+PT2 -295.52715943 0.00026367
# E+rPT2 -295.52336955 0.00025701
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.886860350057379E-003
E = -295.377050287950
Variance = 0.942440582656855
PT norm = 0.160939401142598
PT2 = -0.150109146970347
rPT2 = -0.146319259997779
E+PT2 = -295.527159434921 +/- 2.636699899609765E-004
E+rPT2 = -295.523369547948 +/- 2.570129708506906E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.43398666623
Vee = 312.318884972843
Vecp = 0.000000000000000E+000
T = 294.880376594483
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1505 -295.57803064
-0.1591 -295.58341855
-0.1862 -295.56803883
-0.2395 -295.56142337
-0.3070 -295.55979848
-0.3797 -295.55796907
-0.4475 -295.55764874
=========== ===================
* Number of unique beta determinants 189661
* Number of unique alpha determinants 193064
.. >>>>> [ RES MEM : 4.477150 GB ] [ VIRT MEM : 10.133106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1511.955104 s ] [ CPU TIME: 106545.599885 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) 2.308746848255396
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3770502886 0.003887 0.656E-03
2 -295.3800905655 0.004341 0.684E-04
3 -295.3801664264 0.004427 0.120E-04
4 -295.3801961952 0.004601 0.364E-05
5 -295.3802044184 0.004690 0.372E-06
6 -295.3802053626 0.004693 0.991E-07
7 -295.3802056193 0.004694 0.216E-07
8 -295.3802056726 0.004694 0.259E-08
9 -295.3802056796 0.004693 0.298E-09
10 -295.3802056803 0.004693 0.546E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.258682 GB ] [ VIRT MEM : 11.129734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1712.698352 s ] [ CPU TIME: 120422.199315 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.028194 GB ] [ VIRT MEM : 9.663414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1712.855244 s ] [ CPU TIME: 120428.269852 s ] <<<<< ..
* Energy of state 1 -295.3802056803357
* S^2 of state 1 0.4693157739852626E-02
Reference in New Issue Copy Permalink