loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
87b958b9b4
Ec/furan/cc-pvdz/furan.fci.out
2487 69607b62d1 benzene and furan
2020-10-26 21:58:41 +01:00

4385 lines
217 KiB
Plaintext
Raw Blame History

Date: 16/10/2020 10:01:35
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : furan
Task server running : tcp://172.28.1.54:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046396 s ] [ CPU TIME: 2.533755 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049478 s ] [ CPU TIME: 2.694621 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057629 s ] [ CPU TIME: 3.119681 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061445 s ] [ CPU TIME: 3.322294 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070671 s ] [ CPU TIME: 3.807708 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074143 s ] [ CPU TIME: 4.021755 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079006 s ] [ CPU TIME: 4.304228 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083030 s ] [ CPU TIME: 4.540795 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020023 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087371 s ] [ CPU TIME: 4.822811 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020023 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088901 s ] [ CPU TIME: 4.924692 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 5.054878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.172130 s ] [ CPU TIME: 8.884574 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021389 GB ] [ VIRT MEM : 5.054878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175056 s ] [ CPU TIME: 8.897497 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021698 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180757 s ] [ CPU TIME: 8.942995 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021709 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230263 s ] [ CPU TIME: 12.286288 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 64.4195499420166 MB
Number of AO integrals : 5464954
cpu time : 227.329645000000 s
wall time : 3.61722397804260 s ( x 62.8464386999379 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.096664 GB ] [ VIRT MEM : 5.199654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.742050 s ] [ CPU TIME: 232.589230 s ] <<<<< ..
Buffers : 25.31765 MB / core
6.315790 % in 3.33726215362549 s 85.1023788452148 MB
Molecular integrals provided:
Size of MO map 85.5114669799805 MB
Number of MO integrals: 4395879
cpu time : 273.937620000000 s
wall time : 4.11823511123657 s ( x 66.5182080674713 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.604668 GB ] [ VIRT MEM : 5.777901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.827677 s ] [ CPU TIME: 506.407265 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.604668 GB ] [ VIRT MEM : 5.777901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.829739 s ] [ CPU TIME: 506.551797 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.605392 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.852979 s ] [ CPU TIME: 508.176125 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.605392 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.853785 s ] [ CPU TIME: 508.233085 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.608410 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.870163 s ] [ CPU TIME: 509.381789 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.608543 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.917342 s ] [ CPU TIME: 512.658252 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.608543 GB ] [ VIRT MEM : 5.781811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.918167 s ] [ CPU TIME: 512.716605 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.608543 GB ] [ VIRT MEM : 5.784798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.919298 s ] [ CPU TIME: 512.796015 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.620758 GB ] [ VIRT MEM : 5.808258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.921930 s ] [ CPU TIME: 512.976236 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.620758 GB ] [ VIRT MEM : 5.808258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.922723 s ] [ CPU TIME: 513.031559 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.620758 GB ] [ VIRT MEM : 5.808258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.925356 s ] [ CPU TIME: 513.215645 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.620758 GB ] [ VIRT MEM : 5.808258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.926147 s ] [ CPU TIME: 513.271522 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.214436 GB ] [ VIRT MEM : 7.694130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.343043 s ] [ CPU TIME: 539.713417 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.214436 GB ] [ VIRT MEM : 7.694130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.386189 s ] [ CPU TIME: 540.446268 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.217953 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.416872 s ] [ CPU TIME: 541.589383 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.217953 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.418316 s ] [ CPU TIME: 541.689713 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.218349 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.425463 s ] [ CPU TIME: 542.158932 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.437784 s ] [ CPU TIME: 543.019882 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.443799 s ] [ CPU TIME: 543.443078 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.444614 s ] [ CPU TIME: 543.500570 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.445916 s ] [ CPU TIME: 543.591837 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.447344 s ] [ CPU TIME: 543.692078 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.447702 s ] [ CPU TIME: 543.717618 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.218517 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.448928 s ] [ CPU TIME: 543.803388 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.224144 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.458183 s ] [ CPU TIME: 544.455740 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.224144 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.459002 s ] [ CPU TIME: 544.513487 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.224144 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.461265 s ] [ CPU TIME: 544.671977 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.224537 GB ] [ VIRT MEM : 7.760349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.486300 s ] [ CPU TIME: 546.414727 s ] <<<<< ..
* Energy of state 1 -228.6433125728248
* 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 : 1.224770 GB ] [ VIRT MEM : 7.765099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.716091 s ] [ CPU TIME: 562.692261 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.224770 GB ] [ VIRT MEM : 7.765099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.717024 s ] [ CPU TIME: 562.759078 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.224770 GB ] [ VIRT MEM : 7.768085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.718022 s ] [ CPU TIME: 562.830439 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.224770 GB ] [ VIRT MEM : 7.768085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.718404 s ] [ CPU TIME: 562.858013 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.224770 GB ] [ VIRT MEM : 7.768085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.718783 s ] [ CPU TIME: 562.885290 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6433125728248
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.227818 GB ] [ VIRT MEM : 7.778812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.745899 s ] [ CPU TIME: 564.215118 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.227852 GB ] [ VIRT MEM : 7.778816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.170581 s ] [ CPU TIME: 577.288330 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.227852 GB ] [ VIRT MEM : 7.778816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.176311 s ] [ CPU TIME: 577.677445 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.227909 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.238616 s ] [ CPU TIME: 582.031908 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1242659348928162E-11
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64331257
# PT2 -0.87322740 0.00000000
# rPT2 -0.61753541 0.00000000
#
# E+PT2 -229.51653998 0.00000000
# E+rPT2 -229.26084799 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.643312572825
Variance = 2.47476490306156
PT norm = 0.643468997752667
PT2 = -0.873227403032028
rPT2 = -0.617535413290740
E+PT2 = -229.516539975857 +/- 0.000000000000000E+000
E+rPT2 = -229.260847986115 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.227909 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.240746 s ] [ CPU TIME: 582.182774 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 161.108229778789
Ven = -857.667333228470
Vee = 239.450131422342
Vecp = 0.000000000000000E+000
T = 228.465659454514
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.228508 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.289990 s ] [ CPU TIME: 585.664068 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.228508 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.312881 s ] [ CPU TIME: 587.278178 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.228508 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.316611 s ] [ CPU TIME: 587.535724 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.228745 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.341428 s ] [ CPU TIME: 589.275913 s ] <<<<< ..
* Energy of state 1 -228.6640226966189
* S^2 of state 1 0.1438041501501605E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.228909 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.851850 s ] [ CPU TIME: 606.331880 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.228909 GB ] [ VIRT MEM : 7.778820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.852236 s ] [ CPU TIME: 606.359852 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6640226966189
.. >>>>> [ RES MEM : 1.232933 GB ] [ VIRT MEM : 7.781807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.858753 s ] [ CPU TIME: 606.820812 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.232933 GB ] [ VIRT MEM : 7.781807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.859175 s ] [ CPU TIME: 606.850795 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4436166398227215E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -229.4889993410 0.00 2.4399929236 0.3526309778 0.2799
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.235489 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.157316 s ] [ CPU TIME: 621.640012 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.235489 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.157702 s ] [ CPU TIME: 621.667851 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 0.3284113716208872E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.66402270
# PT2 -0.82497664 0.00000000
# rPT2 -0.60990518 0.00000000
#
# E+PT2 -229.48899934 0.00000000
# E+rPT2 -229.27392788 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.438041501501605E-002
E = -228.664022696619
Variance = 2.43999292363844
PT norm = 0.593827397354118
PT2 = -0.824976644404597
rPT2 = -0.609905183242875
E+PT2 = -229.488999341024 +/- 0.000000000000000E+000
E+rPT2 = -229.273927879862 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.620221939194
Vee = 239.372185641437
Vecp = 0.000000000000000E+000
T = 228.475783822349
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6175 -230.31943961
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.235626 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.240101 s ] [ CPU TIME: 627.434151 s ] <<<<< ..
* Energy of state 1 -228.6741277005544
* S^2 of state 1 0.2060221067056002E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.235798 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.303686 s ] [ CPU TIME: 631.933336 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.235798 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.304059 s ] [ CPU TIME: 631.960366 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6741277005544
.. >>>>> [ RES MEM : 1.235798 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.307648 s ] [ CPU TIME: 632.217708 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.235798 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.308041 s ] [ CPU TIME: 632.246022 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4490318521857261E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -229.4779239692 0.00 2.4203333510 0.3296922010 0.2827
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.236248 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.640811 s ] [ CPU TIME: 649.847381 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.236248 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.641252 s ] [ CPU TIME: 649.878598 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 0.4850384268565890E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.67412770
# PT2 -0.80379627 0.00000000
# rPT2 -0.60449799 0.00000000
#
# E+PT2 -229.47792397 0.00000000
# E+rPT2 -229.27862569 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.060221067056002E-002
E = -228.674127700554
Variance = 2.42033335096118
PT norm = 0.574188297495055
PT2 = -0.803796268619258
rPT2 = -0.604497994367935
E+PT2 = -229.477923969174 +/- 0.000000000000000E+000
E+rPT2 = -229.278625694922 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.587162696356
Vee = 239.327858387762
Vecp = 0.000000000000000E+000
T = 228.476946829250
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6099 -229.80381907
-0.6175 -230.11791340
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.236290 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.823371 s ] [ CPU TIME: 662.750537 s ] <<<<< ..
* Energy of state 1 -228.6830281107570
* S^2 of state 1 0.1490054075181730E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.236389 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.908334 s ] [ CPU TIME: 668.752813 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.236389 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.908726 s ] [ CPU TIME: 668.780907 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6830281107570
.. >>>>> [ RES MEM : 1.236389 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.912515 s ] [ CPU TIME: 669.048918 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.236389 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.912915 s ] [ CPU TIME: 669.077423 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4598622769117355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -229.4691103550 0.00 2.4000559708 0.3153312086 0.3240
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.236607 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.252645 s ] [ CPU TIME: 686.060732 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.236607 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.253051 s ] [ CPU TIME: 686.087766 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 0.6231391782173218E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.68302811
# PT2 -0.78608224 0.00000000
# rPT2 -0.59763065 0.00000000
#
# E+PT2 -229.46911035 0.00000000
# E+rPT2 -229.28065876 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.490054075181730E-002
E = -228.683028110757
Variance = 2.40005597076760
PT norm = 0.561543594588488
PT2 = -0.786082244208271
rPT2 = -0.597630649265133
E+PT2 = -229.469110354965 +/- 0.000000000000000E+000
E+rPT2 = -229.280658760022 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.648308308480
Vee = 239.351877836567
Vecp = 0.000000000000000E+000
T = 228.505172582367
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6045 -229.45758623
-0.6099 -229.60222369
-0.6175 -229.87836237
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.237316 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.315223 s ] [ CPU TIME: 690.239151 s ] <<<<< ..
* Energy of state 1 -228.6929788021972
* S^2 of state 1 0.8282589855615724E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 21
* Number of unique alpha determinants 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.237370 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.394035 s ] [ CPU TIME: 695.749212 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.237370 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.394418 s ] [ CPU TIME: 695.777136 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6929788021972
.. >>>>> [ RES MEM : 1.237370 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.398134 s ] [ CPU TIME: 696.043357 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.237370 GB ] [ VIRT MEM : 7.784073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.398513 s ] [ CPU TIME: 696.070984 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4815231263637543E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -229.4602903899 0.00 2.3699649696 0.3018939679 0.4318
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.238277 GB ] [ VIRT MEM : 7.784218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.848662 s ] [ CPU TIME: 720.736856 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.238277 GB ] [ VIRT MEM : 7.784218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.849059 s ] [ CPU TIME: 720.762238 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 0.7771918248386123E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.69297880
# PT2 -0.76731159 0.00000000
# rPT2 -0.58938101 0.00000000
#
# E+PT2 -229.46029039 0.00000000
# E+rPT2 -229.28235982 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.282589855615724E-003
E = -228.692978802197
Variance = 2.36996496960817
PT norm = 0.549448785484845
PT2 = -0.767311587735775
rPT2 = -0.589381014638774
E+PT2 = -229.460290389933 +/- 0.000000000000000E+000
E+rPT2 = -229.282359816836 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.707298816785
Vee = 239.369493882070
Vecp = 0.000000000000000E+000
T = 228.536596353729
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5976 -229.40388891
-0.6045 -229.42724943
-0.6099 -229.51113623
-0.6175 -229.70911289
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.238953 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.912167 s ] [ CPU TIME: 725.138200 s ] <<<<< ..
* Energy of state 1 -228.7057098067415
* S^2 of state 1 0.7085832769650997E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 38
* Number of unique alpha determinants 39
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.239117 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.046198 s ] [ CPU TIME: 734.467647 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.239117 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.046583 s ] [ CPU TIME: 734.495330 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7057098067415
.. >>>>> [ RES MEM : 1.239117 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.050622 s ] [ CPU TIME: 734.780855 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.239117 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.051015 s ] [ CPU TIME: 734.808703 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5248448252677918E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
78 -229.4500873911 0.00 2.3349998431 0.2871460978 0.6611
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.239735 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.779944 s ] [ CPU TIME: 781.368123 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.239735 GB ] [ VIRT MEM : 7.796101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.780300 s ] [ CPU TIME: 781.394553 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 0.9738709959689316E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.70570981
# PT2 -0.74437758 0.00000000
# rPT2 -0.57831631 0.00000000
#
# E+PT2 -229.45008739 0.00000000
# E+rPT2 -229.28402612 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 7.085832769650997E-003
E = -228.705709806742
Variance = 2.33499984307771
PT norm = 0.535860147582665
PT2 = -0.744377584374361
rPT2 = -0.578316312084198
E+PT2 = -229.450087391116 +/- 0.000000000000000E+000
E+rPT2 = -229.284026118826 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.690653301776
Vee = 239.334526724446
Vecp = 0.000000000000000E+000
T = 228.542186991799
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5894 -229.37111835
-0.5976 -229.38416786
-0.6045 -229.40160805
-0.6099 -229.45341396
-0.6175 -229.58741352
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.240879 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.948389 s ] [ CPU TIME: 793.294048 s ] <<<<< ..
* Energy of state 1 -228.7226598661935
* S^2 of state 1 0.1746196143257961E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 65
* Number of unique alpha determinants 65
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.240932 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.998080 s ] [ CPU TIME: 796.721429 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.240932 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.998467 s ] [ CPU TIME: 796.749562 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7226598661935
.. >>>>> [ RES MEM : 1.240932 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.002508 s ] [ CPU TIME: 797.039229 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.240932 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.002900 s ] [ CPU TIME: 797.067414 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6114882230758667E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
151 -229.4359679269 0.433E-02 2.2805477638 0.2691781649 1.0238
154 -229.4385759789 0.00 2.2817271898 0.2701271863 1.0245
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.241135 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.043805 s ] [ CPU TIME: 865.807004 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.241135 GB ] [ VIRT MEM : 7.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.044211 s ] [ CPU TIME: 865.834235 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 0.1234008714388924
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.72265987
# PT2 -0.71591611 0.00000000
# rPT2 -0.56365703 0.00000000
#
# E+PT2 -229.43857598 0.00000000
# E+rPT2 -229.28631689 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.746196143257961E-002
E = -228.722659866194
Variance = 2.28172718980739
PT norm = 0.519737612937630
PT2 = -0.715916112682267
rPT2 = -0.563657026164924
E+PT2 = -229.438575978876 +/- 0.000000000000000E+000
E+rPT2 = -229.286316892358 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.689325983979
Vee = 239.305130737464
Vecp = 0.000000000000000E+000
T = 228.553305601532
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5783 -229.37439830
-0.5894 -229.37308559
-0.5976 -229.37874681
-0.6045 -229.38921554
-0.6099 -229.42096397
-0.6175 -229.50821837
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.248867 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.164262 s ] [ CPU TIME: 874.045776 s ] <<<<< ..
* Energy of state 1 -228.7465246405221
* S^2 of state 1 0.2451875786628286E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 114
* Number of unique alpha determinants 114
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.249012 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.730088 s ] [ CPU TIME: 890.618029 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.249012 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.730474 s ] [ CPU TIME: 890.646211 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7465246405221
.. >>>>> [ RES MEM : 1.249012 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.734358 s ] [ CPU TIME: 890.924405 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.249012 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.734739 s ] [ CPU TIME: 890.952207 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7847750186920166E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
139 -229.4201278706 0.452E-02 2.2109791004 0.2461086226 1.1037
313 -229.4244916154 0.00 2.2167787647 0.2476479216 1.7837
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.249222 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.535850 s ] [ CPU TIME: 1013.896852 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.249222 GB ] [ VIRT MEM : 7.801785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.536269 s ] [ CPU TIME: 1013.925197 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 0.1596207378175967
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.74652464
# PT2 -0.67796697 0.00000000
# rPT2 -0.54339607 0.00000000
#
# E+PT2 -229.42449162 0.00000000
# E+rPT2 -229.28992071 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.451875786628286E-002
E = -228.746524640522
Variance = 2.21677876466055
PT norm = 0.497642363159712
PT2 = -0.677966974845170
rPT2 = -0.543396067994615
E+PT2 = -229.424491615367 +/- 0.000000000000000E+000
E+rPT2 = -229.289920708517 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.688392485272
Vee = 239.266681516169
Vecp = 0.000000000000000E+000
T = 228.566956549792
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5637 -229.38657455
-0.5783 -229.38189896
-0.5894 -229.37920904
-0.5976 -229.38085168
-0.6045 -229.38626544
-0.6099 -229.40505846
-0.6175 -229.45979907
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.780035 s ] [ CPU TIME: 1031.013810 s ] <<<<< ..
* Energy of state 1 -228.7790123594240
* S^2 of state 1 0.2695251798544281E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 210
* Number of unique alpha determinants 209
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.080047 s ] [ CPU TIME: 1051.984244 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.080434 s ] [ CPU TIME: 1052.012648 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7790123594240
.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.084464 s ] [ CPU TIME: 1052.301257 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.260345 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.084855 s ] [ CPU TIME: 1052.329099 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1131348609924316E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.2609532511 0.169 2.0397192446 0.1559289223 1.0456
423 -229.4060213950 0.295E-02 2.1254153678 0.2191621553 2.0473
629 -229.4095157800 0.00 2.1260498929 0.2211037001 2.8432
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.257984 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.945605 s ] [ CPU TIME: 1248.602343 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.257984 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.946005 s ] [ CPU TIME: 1248.628662 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 0.2081161376924718
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.77901236
# PT2 -0.63050342 0.00000000
# rPT2 -0.51633896 0.00000000
#
# E+PT2 -229.40951578 0.00000000
# E+rPT2 -229.29535132 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.695251798544281E-002
E = -228.779012359424
Variance = 2.12604989294353
PT norm = 0.470216652271294
PT2 = -0.630503420601967
rPT2 = -0.516338964957816
E+PT2 = -229.409515780026 +/- 0.000000000000000E+000
E+rPT2 = -229.295351324382 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.804898910233
Vee = 239.294678716057
Vecp = 0.000000000000000E+000
T = 228.622978055963
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5434 -229.39898543
-0.5637 -229.39413543
-0.5783 -229.38991953
-0.5894 -229.38692523
-0.5976 -229.38663252
-0.6045 -229.38899949
-0.6099 -229.39983428
=========== ===================
* Number of unique alpha determinants 369
* Number of unique beta determinants 369
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.026268 s ] [ CPU TIME: 1254.022048 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.027214 s ] [ CPU TIME: 1254.089015 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.028399 s ] [ CPU TIME: 1254.172358 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.029177 s ] [ CPU TIME: 1254.227203 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.258446 GB ] [ VIRT MEM : 7.933216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.029539 s ] [ CPU TIME: 1254.253137 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) 0.2912200987339020E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.7790580866 0.026970 0.191E-01
2 -228.8190129489 0.033296 0.147E-02
3 -228.8193992213 0.032324 0.454E-04
4 -228.8194402672 0.032701 0.121E-05
5 -228.8194414889 0.032687 0.364E-07
6 -228.8194415371 0.032682 0.112E-08
7 -228.8194415385 0.032683 0.165E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.259853 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.087556 s ] [ CPU TIME: 1258.344389 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.259853 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.087984 s ] [ CPU TIME: 1258.374902 s ] <<<<< ..
* Energy of state 1 -228.8194415385257
* S^2 of state 1 0.3268339586089249E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.260056 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.194465 s ] [ CPU TIME: 1265.248491 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.260056 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.194874 s ] [ CPU TIME: 1265.276936 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 55
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8194415385257
.. >>>>> [ RES MEM : 1.260056 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.205751 s ] [ CPU TIME: 1266.045352 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.260056 GB ] [ VIRT MEM : 7.937126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.206156 s ] [ CPU TIME: 1266.074288 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 55
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1824656724929809E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3947402603 0.530E-03 2.0108636566 0.1927670400 1.7859
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.260422 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.374361 s ] [ CPU TIME: 1414.714734 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.260422 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.374747 s ] [ CPU TIME: 1414.740381 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 55
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2674803724982973
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.81944154
# PT2 -0.57534101 0.00031609
# rPT2 -0.48234539 0.00026499
#
# E+PT2 -229.39478255 0.00031609
# E+rPT2 -229.30178693 0.00026499
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.268339586089249E-002
E = -228.819441538526
Variance = 2.01126651193134
PT norm = 0.439088617320768
PT2 = -0.575341007984251
rPT2 = -0.482345389095482
E+PT2 = -229.394782546510 +/- 3.160854513423012E-004
E+rPT2 = -229.301786927621 +/- 2.649947733593443E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.694608858776
Vee = 239.155827333700
Vecp = 0.000000000000000E+000
T = 228.611110207761
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5163 -229.39310370
-0.5434 -229.39548704
-0.5637 -229.39414941
-0.5783 -229.39193224
-0.5894 -229.38995630
-0.5976 -229.38942643
-0.6045 -229.39057021
=========== ===================
* Number of unique alpha determinants 606
* Number of unique beta determinants 606
.. >>>>> [ RES MEM : 1.260548 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.444325 s ] [ CPU TIME: 1419.291399 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5309876054525375E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8195949998 0.032836 0.219E-01
2 -228.8690692376 0.040369 0.174E-02
3 -228.8696439863 0.039427 0.544E-04
4 -228.8696975200 0.040054 0.183E-05
5 -228.8696992887 0.040055 0.667E-07
6 -228.8696993572 0.040056 0.232E-08
7 -228.8696993600 0.040056 0.680E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.263760 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.480620 s ] [ CPU TIME: 1421.835653 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.263760 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.481032 s ] [ CPU TIME: 1421.865113 s ] <<<<< ..
* Energy of state 1 -228.8696993599526
* S^2 of state 1 0.4005597256815014E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.263763 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.639702 s ] [ CPU TIME: 1431.548444 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.263763 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.640103 s ] [ CPU TIME: 1431.577174 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 71
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8696993599526
.. >>>>> [ RES MEM : 1.263763 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.648906 s ] [ CPU TIME: 1432.198339 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.263763 GB ] [ VIRT MEM : 7.965313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.649295 s ] [ CPU TIME: 1432.226304 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 71
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3210998773574829E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3809200108 0.818E-03 1.8693716636 0.1619517103 3.0508
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.279892 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.089254 s ] [ CPU TIME: 1667.891057 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.279892 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.089663 s ] [ CPU TIME: 1667.919099 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 71
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3397782937444863
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.86969936
# PT2 -0.51111224 0.00023407
# rPT2 -0.43989117 0.00020145
#
# E+PT2 -229.38081160 0.00023407
# E+rPT2 -229.30959053 0.00020145
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.005597256815014E-002
E = -228.869699359953
Variance = 1.86905513556102
PT norm = 0.402375581588674
PT2 = -0.511112236528189
rPT2 = -0.439891169105015
E+PT2 = -229.380811596481 +/- 2.340701928187631E-004
E+rPT2 = -229.309590529058 +/- 2.014536209719629E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.689719643529
Vee = 239.075459156346
Vecp = 0.000000000000000E+000
T = 228.636331348441
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4823 -229.39044787
-0.5163 -229.39151162
-0.5434 -229.39311430
-0.5637 -229.39290336
-0.5783 -229.39184762
-0.5894 -229.39069820
-0.5976 -229.39030844
=========== ===================
* Number of unique alpha determinants 1003
* Number of unique beta determinants 1003
.. >>>>> [ RES MEM : 1.280556 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.164532 s ] [ CPU TIME: 1672.983198 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) 0.9877756237983704E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8697240389 0.040050 0.240E-01
2 -228.9296623808 0.045180 0.148E-02
3 -228.9302435622 0.043848 0.474E-04
4 -228.9303003077 0.044326 0.904E-06
5 -228.9303016679 0.044365 0.344E-07
6 -228.9303017167 0.044364 0.114E-08
7 -228.9303017184 0.044365 0.426E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.287258 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.345998 s ] [ CPU TIME: 1685.780080 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.287258 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.346404 s ] [ CPU TIME: 1685.809494 s ] <<<<< ..
* Energy of state 1 -228.9303017183593
* S^2 of state 1 0.4436483203707356E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.287300 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.555720 s ] [ CPU TIME: 1697.563421 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.287300 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.556129 s ] [ CPU TIME: 1697.592178 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 88
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9303017183593
.. >>>>> [ RES MEM : 1.288021 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.564081 s ] [ CPU TIME: 1698.146116 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.288021 GB ] [ VIRT MEM : 7.965332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.564494 s ] [ CPU TIME: 1698.175347 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 88
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5983638167381287E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3706455192 0.121E-02 1.7044274918 0.1305761606 5.9260
20 -229.3702995538 0.296E-03 1.7013713341 0.1305035044 6.9427
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.342125 GB ] [ VIRT MEM : 8.020260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.892589 s ] [ CPU TIME: 2210.146816 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.342125 GB ] [ VIRT MEM : 8.020260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.892999 s ] [ CPU TIME: 2210.175964 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 88
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4244614468492219
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.93030172
# PT2 -0.43991418 0.00027657
# rPT2 -0.38913621 0.00024464
#
# E+PT2 -229.37021590 0.00027657
# E+rPT2 -229.31943793 0.00024464
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.436483203707356E-002
E = -228.930301718359
Variance = 1.70077939499999
PT norm = 0.361232531270436
PT2 = -0.439914179199107
rPT2 = -0.389136207345640
E+PT2 = -229.370215897558 +/- 2.765657011682861E-004
E+rPT2 = -229.319437925705 +/- 2.446425533053900E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.714222056287
Vee = 238.995062065680
Vecp = 0.000000000000000E+000
T = 228.680628493459
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4399 -229.39493751
-0.4823 -229.39311542
-0.5163 -229.39286206
-0.5434 -229.39342828
-0.5637 -229.39325789
-0.5783 -229.39258806
-0.5894 -229.39181494
=========== ===================
* Number of unique alpha determinants 1692
* Number of unique beta determinants 1693
.. >>>>> [ RES MEM : 1.342842 GB ] [ VIRT MEM : 8.020260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.991654 s ] [ CPU TIME: 2217.041465 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) 0.1870628446340561E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9303083869 0.044361 0.255E-01
2 -228.9990800827 0.044991 0.154E-02
3 -228.9998038433 0.043289 0.550E-04
4 -228.9998731035 0.043580 0.123E-05
5 -228.9998751077 0.043589 0.656E-07
6 -228.9998751864 0.043584 0.228E-08
7 -228.9998751899 0.043585 0.739E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.353302 GB ] [ VIRT MEM : 8.029438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.148330 s ] [ CPU TIME: 2228.134810 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.349728 GB ] [ VIRT MEM : 8.020943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.149305 s ] [ CPU TIME: 2228.206042 s ] <<<<< ..
* Energy of state 1 -228.9998751898763
* S^2 of state 1 0.4358457882779359E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.353657 GB ] [ VIRT MEM : 8.020943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.463404 s ] [ CPU TIME: 2244.289214 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.353657 GB ] [ VIRT MEM : 8.020943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.463829 s ] [ CPU TIME: 2244.319051 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -228.9998751898763
.. >>>>> [ RES MEM : 1.346111 GB ] [ VIRT MEM : 8.008541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.473405 s ] [ CPU TIME: 2244.992099 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.346111 GB ] [ VIRT MEM : 8.008541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.473818 s ] [ CPU TIME: 2245.021252 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10668
* Number of fragmented tasks 428
* Number of threads for PT2 72
* Memory (Gb) 0.1153252899646759
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3643372441 0.209E-02 1.5089193470 0.0999261333 5.8341
12 -229.3647816018 0.554E-03 1.5158966807 0.0998789448 7.1806
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.486187 GB ] [ VIRT MEM : 8.149548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.478775 s ] [ CPU TIME: 2809.434284 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.486187 GB ] [ VIRT MEM : 8.149548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.479223 s ] [ CPU TIME: 2809.466067 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 0.5180954401010645
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.99987519
# PT2 -0.36477095 0.00048924
# rPT2 -0.33165540 0.00044482
#
# E+PT2 -229.36464614 0.00048924
# E+rPT2 -229.33153059 0.00044482
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.358457882779359E-002
E = -228.999875189876
Variance = 1.51524195557824
PT norm = 0.315989368234610
PT2 = -0.364770954496495
rPT2 = -0.331655401200788
E+PT2 = -229.364646144373 +/- 4.892350750589561E-004
E+rPT2 = -229.331530591077 +/- 4.448201072482446E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.652117632168
Vee = 238.843143105768
Vecp = 0.000000000000000E+000
T = 228.700869557735
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3891 -229.40130341
-0.4399 -229.39867743
-0.4823 -229.39668360
-0.5163 -229.39577587
-0.5434 -229.39562324
-0.5637 -229.39524479
-0.5783 -229.39463687
=========== ===================
* Number of unique alpha determinants 2942
* Number of unique beta determinants 2940
.. >>>>> [ RES MEM : 1.486412 GB ] [ VIRT MEM : 8.145641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.604992 s ] [ CPU TIME: 2818.279792 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) 0.3597634658217430E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9998791653 0.043588 0.247E-01
2 -229.0738908328 0.039891 0.140E-02
3 -229.0746551332 0.038294 0.500E-04
4 -229.0747288490 0.038333 0.105E-05
5 -229.0747308638 0.038312 0.581E-07
6 -229.0747309556 0.038304 0.251E-08
7 -229.0747309596 0.038305 0.993E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.507565 GB ] [ VIRT MEM : 8.168793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.958149 s ] [ CPU TIME: 2843.554173 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.500267 GB ] [ VIRT MEM : 8.154922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.959660 s ] [ CPU TIME: 2843.663342 s ] <<<<< ..
* Energy of state 1 -229.0747309596426
* S^2 of state 1 0.3830503968790076E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.494232 GB ] [ VIRT MEM : 8.145641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.350267 s ] [ CPU TIME: 2862.441556 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.494232 GB ] [ VIRT MEM : 8.145641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.350707 s ] [ CPU TIME: 2862.473251 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.0747309596426
.. >>>>> [ RES MEM : 1.493050 GB ] [ VIRT MEM : 8.141735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.361742 s ] [ CPU TIME: 2863.254455 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.493050 GB ] [ VIRT MEM : 8.141735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.362192 s ] [ CPU TIME: 2863.286597 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21704
* Number of fragmented tasks 612
* Number of threads for PT2 72
* Memory (Gb) 0.2262656152248383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3636197247 0.985E-03 1.3018169762 0.0722596488 7.6625
8 -229.3630008888 0.407E-03 1.3000961040 0.0721320392 9.3861
14 -229.3629843361 0.324E-03 1.2978402086 0.0721979751 10.8034
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.714508 GB ] [ VIRT MEM : 8.332577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.570269 s ] [ CPU TIME: 3658.779678 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.714508 GB ] [ VIRT MEM : 8.332577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.570704 s ] [ CPU TIME: 3658.811133 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 0.6160815558383561
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.07473096
# PT2 -0.28825338 0.00032429
# rPT2 -0.26884343 0.00030246
#
# E+PT2 -229.36298434 0.00032429
# E+rPT2 -229.34357439 0.00030246
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.830503968790076E-002
E = -229.074730959643
Variance = 1.29784020862388
PT norm = 0.268696808909607
PT2 = -0.288253376429608
rPT2 = -0.268843425485698
E+PT2 = -229.362984336072 +/- 3.242928826704427E-004
E+rPT2 = -229.343574385128 +/- 3.024561603324149E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.716158537945
Vee = 238.766964642303
Vecp = 0.000000000000000E+000
T = 228.766233157211
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3317 -229.39512339
-0.3891 -229.39765832
-0.4399 -229.39744820
-0.4823 -229.39663141
-0.5163 -229.39611185
-0.5434 -229.39597575
-0.5637 -229.39570288
=========== ===================
* Number of unique alpha determinants 5313
* Number of unique beta determinants 5315
.. >>>>> [ RES MEM : 1.715248 GB ] [ VIRT MEM : 8.332577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.783122 s ] [ CPU TIME: 3673.872592 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) 0.7014720141887665E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0747378051 0.038298 0.215E-01
2 -229.1473234475 0.029268 0.109E-02
3 -229.1480328469 0.028050 0.496E-04
4 -229.1481084436 0.028015 0.111E-05
5 -229.1481106558 0.027981 0.690E-07
6 -229.1481107687 0.027970 0.223E-08
7 -229.1481107733 0.027969 0.763E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.748669 GB ] [ VIRT MEM : 8.376583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.792373 s ] [ CPU TIME: 3746.350843 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.733997 GB ] [ VIRT MEM : 8.348743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.794826 s ] [ CPU TIME: 3746.526981 s ] <<<<< ..
* Energy of state 1 -229.1481107732866
* S^2 of state 1 0.2796910731205345E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.724186 GB ] [ VIRT MEM : 8.334011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.440040 s ] [ CPU TIME: 3777.174832 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.724186 GB ] [ VIRT MEM : 8.334011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.440533 s ] [ CPU TIME: 3777.210727 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.1481107732866
.. >>>>> [ RES MEM : 1.728817 GB ] [ VIRT MEM : 8.338917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.457444 s ] [ CPU TIME: 3778.424581 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.728817 GB ] [ VIRT MEM : 8.338917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.457932 s ] [ CPU TIME: 3778.459693 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 55955
* Number of fragmented tasks 12424
* Number of threads for PT2 72
* Memory (Gb) 0.4481462657451630
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3665276766 0.117E-02 1.0707741337 0.0498041307 9.4992
7 -229.3680131546 0.829E-03 1.0807885730 0.0500819641 10.6958
8 -229.3679963016 0.781E-03 1.0821922690 0.0500495146 13.9047
13 -229.3678502274 0.439E-03 1.0835647595 0.0499400518 15.3678
15 -229.3677161487 0.430E-03 1.0844132820 0.0498936830 17.1753
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.066982 GB ] [ VIRT MEM : 8.630585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.944730 s ] [ CPU TIME: 5013.692163 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.066982 GB ] [ VIRT MEM : 8.630585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.945233 s ] [ CPU TIME: 5013.728209 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 0.7070365793229978
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.14811077
# PT2 -0.21959679 0.00037828
# rPT2 -0.20916514 0.00036031
#
# E+PT2 -229.36770756 0.00037828
# E+rPT2 -229.35727592 0.00036031
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.796910731205345E-002
E = -229.148110773287
Variance = 1.08543556210892
PT norm = 0.223322111926445
PT2 = -0.219596787667348
rPT2 = -0.209165143479174
E+PT2 = -229.367707560954 +/- 3.782763612377011E-004
E+rPT2 = -229.357275916766 +/- 3.603068615599247E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.823770799410
Vee = 238.710532993970
Vecp = 0.000000000000000E+000
T = 228.856897253365
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2688 -229.40529812
-0.3317 -229.40080922
-0.3891 -229.40037346
-0.4399 -229.39963616
-0.4823 -229.39876696
-0.5163 -229.39815877
-0.5434 -229.39785938
=========== ===================
* Number of unique alpha determinants 10413
* Number of unique beta determinants 10415
.. >>>>> [ RES MEM : 2.069847 GB ] [ VIRT MEM : 8.630585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.573620 s ] [ CPU TIME: 5058.649876 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) 0.1395346820354462
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.1481124580 0.027970 0.166E-01
2 -229.2100961241 0.015280 0.702E-03
3 -229.2106487810 0.014622 0.445E-04
4 -229.2107163420 0.014547 0.104E-05
5 -229.2107184869 0.014514 0.735E-07
6 -229.2107186131 0.014504 0.342E-08
7 -229.2107186196 0.014502 0.146E-09
8 -229.2107186199 0.014502 0.578E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.140373 GB ] [ VIRT MEM : 8.743977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.985458 s ] [ CPU TIME: 5375.508200 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.107407 GB ] [ VIRT MEM : 8.688305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.990448 s ] [ CPU TIME: 5375.867120 s ] <<<<< ..
* Energy of state 1 -229.2107186198862
* S^2 of state 1 0.1450247399741950E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.075397 GB ] [ VIRT MEM : 8.651192 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.046443 s ] [ CPU TIME: 5421.047807 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.075397 GB ] [ VIRT MEM : 8.651192 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.047065 s ] [ CPU TIME: 5421.092590 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.2107186198862
.. >>>>> [ RES MEM : 2.084614 GB ] [ VIRT MEM : 8.660980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.075380 s ] [ CPU TIME: 5423.125769 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.084614 GB ] [ VIRT MEM : 8.660980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.075971 s ] [ CPU TIME: 5423.168457 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 126510
* Number of fragmented tasks 18929
* Number of threads for PT2 72
* Memory (Gb) 0.8919075667858124
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3737357689 0.704E-03 0.8940825496 0.0331886274 12.8863
5 -229.3740230563 0.441E-03 0.8912776415 0.0334409696 18.0983
9 -229.3734765591 0.385E-03 0.8940888968 0.0331705256 21.9832
12 -229.3739610324 0.421E-03 0.8964168169 0.0332647201 24.5692
13 -229.3738996557 0.399E-03 0.8942131442 0.0332927856 26.6742
14 -229.3739478281 0.372E-03 0.8949230057 0.0333053013 27.8462
17 -229.3740938798 0.330E-03 0.8958323491 0.0333293822 29.0062
18 -229.3741112781 0.354E-03 0.8961075426 0.0333253621 30.2742
19 -229.3739104272 0.392E-03 0.8950387077 0.0332744190 32.8473
21 -229.3736908403 0.387E-03 0.8929201333 0.0332570096 33.9829
23 -229.3737747142 0.379E-03 0.8945417669 0.0332366869 35.9892
24 -229.3738816178 0.378E-03 0.8954762110 0.0332552262 37.4494
27 -229.3737082195 0.347E-03 0.8926911388 0.0332610258 41.7512
29 -229.3739052805 0.351E-03 0.8933979267 0.0333106648 43.4072
30 -229.3739693556 0.345E-03 0.8935586437 0.0333267871 45.4062
32 -229.3739139729 0.358E-03 0.8922844553 0.0333352471 47.1948
33 -229.3739968724 0.357E-03 0.8920499551 0.0333668864 48.8395
34 -229.3739168907 0.352E-03 0.8914561910 0.0333542735 51.6019
37 -229.3738347250 0.334E-03 0.8909416639 0.0333449828 54.0328
40 -229.3739812245 0.317E-03 0.8914883047 0.0333761596 55.6311
41 -229.3740010438 0.310E-03 0.8912439041 0.0333878638 58.9044
43 -229.3740683771 0.303E-03 0.8913007592 0.0334104500 59.9099
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.786148 GB ] [ VIRT MEM : 9.257942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.342123 s ] [ CPU TIME: 9708.487199 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.786148 GB ] [ VIRT MEM : 9.257942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.342703 s ] [ CPU TIME: 9708.528142 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 0.7821169749079289
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.21071862
# PT2 -0.16334976 0.00030327
# rPT2 -0.15806861 0.00029346
#
# E+PT2 -229.37406838 0.00030327
# E+rPT2 -229.36878723 0.00029346
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.450247399741950E-002
E = -229.210718619886
Variance = 0.891300759183873
PT norm = 0.182785256413501
PT2 = -0.163349757227779
rPT2 = -0.158068613718549
E+PT2 = -229.374068377114 +/- 3.032658371591478E-004
E+rPT2 = -229.368787233605 +/- 2.934611675063432E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.880265769117
Vee = 238.650493120959
Vecp = 0.000000000000000E+000
T = 228.910824249482
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2092 -229.40439783
-0.2688 -229.40481555
-0.3317 -229.40251638
-0.3891 -229.40183997
-0.4399 -229.40110571
-0.4823 -229.40032955
-0.5163 -229.39975048
=========== ===================
* Number of unique beta determinants 22332
* Number of unique alpha determinants 22340
.. >>>>> [ RES MEM : 2.784622 GB ] [ VIRT MEM : 9.247471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.680732 s ] [ CPU TIME: 9868.983722 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) 0.2834055610001087
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2107194668 0.014502 0.988E-02
2 -229.2509761401 0.004410 0.254E-03
3 -229.2512810768 0.004193 0.362E-04
4 -229.2513190358 0.004168 0.113E-05
5 -229.2513212009 0.004163 0.935E-07
6 -229.2513213675 0.004160 0.446E-08
7 -229.2513213762 0.004160 0.273E-09
8 -229.2513213767 0.004160 0.137E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.923389 GB ] [ VIRT MEM : 9.451584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.534674 s ] [ CPU TIME: 10999.764199 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.857586 GB ] [ VIRT MEM : 9.340736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.543604 s ] [ CPU TIME: 11000.406554 s ] <<<<< ..
* Energy of state 1 -229.2513213766741
* S^2 of state 1 0.4160448225988476E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.788342 GB ] [ VIRT MEM : 9.267002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.540841 s ] [ CPU TIME: 11065.355513 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.788342 GB ] [ VIRT MEM : 9.267002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.541633 s ] [ CPU TIME: 11065.413633 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.2513213766741
.. >>>>> [ RES MEM : 2.802631 GB ] [ VIRT MEM : 9.281544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.596083 s ] [ CPU TIME: 11069.323422 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.802631 GB ] [ VIRT MEM : 9.281544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.596856 s ] [ CPU TIME: 11069.379111 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 255527
* Number of fragmented tasks 24877
* Number of threads for PT2 72
* Memory (Gb) 1.779430168867111
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3800116226 0.106E-02 0.7737714987 0.0239484433 23.2439
5 -229.3793410800 0.108E-02 0.7638201972 0.0238580434 28.0358
7 -229.3773965173 0.150E-02 0.7465993279 0.0235967973 37.4010
8 -229.3775968645 0.131E-02 0.7470504946 0.0236033792 38.6988
10 -229.3780766367 0.981E-03 0.7491017119 0.0236944571 40.6518
12 -229.3777180671 0.844E-03 0.7450061953 0.0236672838 47.2120
14 -229.3781226939 0.769E-03 0.7473305766 0.0237591204 49.8390
15 -229.3782210478 0.722E-03 0.7486456927 0.0237671677 51.3033
16 -229.3782367031 0.594E-03 0.7485266524 0.0237690971 54.2378
18 -229.3782712266 0.566E-03 0.7483913613 0.0237979267 57.3668
19 -229.3783409841 0.540E-03 0.7496802097 0.0237952604 59.5408
20 -229.3784719262 0.529E-03 0.7510742408 0.0238104410 62.6618
21 -229.3782627802 0.545E-03 0.7489612904 0.0238024924 64.1588
22 -229.3782785034 0.507E-03 0.7488017596 0.0238113367 71.1428
26 -229.3780699636 0.450E-03 0.7459816372 0.0238063045 73.0872
27 -229.3780295724 0.435E-03 0.7450899934 0.0238148641 78.0196
28 -229.3781951289 0.451E-03 0.7464055934 0.0238351599 79.5078
29 -229.3782816892 0.471E-03 0.7473456686 0.0238397033 82.4758
30 -229.3783123790 0.455E-03 0.7467169146 0.0238624458 85.3593
31 -229.3782644858 0.443E-03 0.7464075753 0.0238549156 87.5985
32 -229.3781188838 0.453E-03 0.7452225864 0.0238354928 91.8188
34 -229.3782252353 0.415E-03 0.7462051310 0.0238432095 95.1448
36 -229.3783687459 0.414E-03 0.7474083752 0.0238567591 99.9206
40 -229.3784221847 0.410E-03 0.7478662996 0.0238649529 105.3418
41 -229.3784559947 0.395E-03 0.7487987607 0.0238473939 106.9128
42 -229.3784303447 0.387E-03 0.7487739891 0.0238424076 109.4388
43 -229.3783891946 0.380E-03 0.7483469829 0.0238411363 112.3618
44 -229.3783880714 0.371E-03 0.7481442699 0.0238441332 113.4374
46 -229.3784145053 0.377E-03 0.7490606346 0.0238366537 116.3801
47 -229.3783225421 0.380E-03 0.7480839782 0.0238290812 117.5928
48 -229.3783310408 0.373E-03 0.7479682783 0.0238345785 120.4519
50 -229.3784196121 0.368E-03 0.7486542907 0.0238441891 126.1048
51 -229.3783214630 0.374E-03 0.7477437600 0.0238336751 127.4508
54 -229.3781504937 0.371E-03 0.7468929765 0.0237959525 128.7928
55 -229.3781588049 0.364E-03 0.7469241827 0.0237961758 130.9951
56 -229.3782854117 0.351E-03 0.7488013584 0.0237952564 132.1020
58 -229.3783820150 0.353E-03 0.7493081462 0.0238156128 137.3578
61 -229.3785183558 0.346E-03 0.7509304483 0.0238248025 139.9969
63 -229.3784660110 0.318E-03 0.7504194852 0.0238204629 151.6298
71 -229.3783260214 0.290E-03 0.7484790645 0.0238156495 152.7238
73 -229.3784595926 0.297E-03 0.7493829662 0.0238383849 153.9028
74 -229.3784481343 0.293E-03 0.7494620023 0.0238327251 156.9504
76 -229.3784373428 0.286E-03 0.7491755159 0.0238350450 158.5168
77 -229.3784113287 0.283E-03 0.7488465564 0.0238344532 164.8446
83 -229.3784757232 0.270E-03 0.7497641525 0.0238384538 167.6268
84 -229.3785010345 0.268E-03 0.7499610481 0.0238435627 169.8646
85 -229.3785532731 0.270E-03 0.7502481204 0.0238528691 171.1918
86 -229.3785317513 0.267E-03 0.7499433294 0.0238524073 173.5378
87 -229.3785601578 0.266E-03 0.7503723815 0.0238524569 175.3921
89 -229.3785155045 0.252E-03 0.7501989680 0.0238427569 177.0388
92 -229.3785415067 0.245E-03 0.7503158455 0.0238470525 180.5605
93 -229.3785373228 0.242E-03 0.7501923432 0.0238484316 181.5760
94 -229.3785626445 0.241E-03 0.7504146678 0.0238522038 183.4318
95 -229.3785227726 0.228E-03 0.7500434970 0.0238491023 187.5964
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.335083 GB ] [ VIRT MEM : 9.601795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351.336600 s ] [ CPU TIME: 24680.150285 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.335083 GB ] [ VIRT MEM : 9.601795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351.337415 s ] [ CPU TIME: 24680.208491 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 0.8303591213184017
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.25132138
# PT2 -0.12717743 0.00021806
# rPT2 -0.12421511 0.00021298
#
# E+PT2 -229.37849881 0.00021806
# E+rPT2 -229.37553648 0.00021298
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.160448225988476E-003
E = -229.251321376674
Variance = 0.749695495315708
PT norm = 0.154429072934158
PT2 = -0.127177431701596
rPT2 = -0.124215107756642
E+PT2 = -229.378498808376 +/- 2.180562137448212E-004
E+rPT2 = -229.375536484431 +/- 2.129770646011427E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.933947802596
Vee = 238.625515916672
Vecp = 0.000000000000000E+000
T = 228.948880730461
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1581 -229.40030080
-0.2092 -229.40254912
-0.2688 -229.40351596
-0.3317 -229.40236065
-0.3891 -229.40192646
-0.4399 -229.40139344
-0.4823 -229.40079911
=========== ===================
* Number of unique beta determinants 46528
* Number of unique alpha determinants 46573
.. >>>>> [ RES MEM : 3.409676 GB ] [ VIRT MEM : 9.674770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357.585801 s ] [ CPU TIME: 25128.440276 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) 0.5722787603735924
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2513214340 0.004160 0.348E-02
2 -229.2656388827 0.001338 0.457E-03
3 -229.2661272838 0.001364 0.472E-04
4 -229.2662520160 0.001487 0.184E-04
5 -229.2662750492 0.001537 0.524E-06
6 -229.2662763472 0.001540 0.540E-07
7 -229.2662764530 0.001538 0.339E-08
8 -229.2662764603 0.001537 0.252E-09
9 -229.2662764608 0.001537 0.182E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.299648 GB ] [ VIRT MEM : 9.595142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.114102 s ] [ CPU TIME: 28927.260896 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.006691 GB ] [ VIRT MEM : 9.227455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.157320 s ] [ CPU TIME: 28930.365319 s ] <<<<< ..
* Energy of state 1 -229.2662764607880
* S^2 of state 1 0.1536827558717629E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.985359 GB ] [ VIRT MEM : 9.201714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.752556 s ] [ CPU TIME: 29009.655124 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 2.985359 GB ] [ VIRT MEM : 9.201714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.753743 s ] [ CPU TIME: 29009.740785 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.2662764607880
.. >>>>> [ RES MEM : 3.022121 GB ] [ VIRT MEM : 9.239388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.879758 s ] [ CPU TIME: 29018.727213 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.022121 GB ] [ VIRT MEM : 9.239388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.880906 s ] [ CPU TIME: 29018.810065 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 475880
* Number of fragmented tasks 27495
* Number of threads for PT2 72
* Memory (Gb) 3.554475373029709
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3771024734 0.120E-02 0.6602615361 0.0202687172 39.4239
4 -229.3772444294 0.823E-03 0.6657282281 0.0201898451 50.4940
6 -229.3770252960 0.813E-03 0.6653049127 0.0201466824 62.6825
7 -229.3773260675 0.750E-03 0.6725710370 0.0201082082 69.6349
10 -229.3792862449 0.119E-02 0.6874527564 0.0203569762 72.9389
11 -229.3790978695 0.109E-02 0.6864355435 0.0203273563 82.7347
12 -229.3793344102 0.103E-02 0.6882263275 0.0203536987 86.6099
13 -229.3794673629 0.871E-03 0.6881805877 0.0203885595 95.7202
16 -229.3799951490 0.836E-03 0.6904103155 0.0205003930 99.3880
17 -229.3800924877 0.791E-03 0.6900118644 0.0205442413 106.6252
19 -229.3798385922 0.728E-03 0.6896324918 0.0204621670 111.4319
20 -229.3795869843 0.736E-03 0.6876862010 0.0204310645 112.6881
21 -229.3796159527 0.700E-03 0.6879846557 0.0204338870 120.0362
22 -229.3797462204 0.680E-03 0.6885569954 0.0204588001 127.2926
25 -229.3797114935 0.602E-03 0.6893224933 0.0204236788 130.0790
27 -229.3796683251 0.630E-03 0.6882098549 0.0204370589 143.3419
28 -229.3797858079 0.618E-03 0.6893027590 0.0204475799 147.2072
29 -229.3798201854 0.597E-03 0.6897143775 0.0204481797 154.5842
31 -229.3799171476 0.655E-03 0.6898277854 0.0204761613 157.4769
32 -229.3798864509 0.635E-03 0.6899569805 0.0204668739 158.6769
33 -229.3799151999 0.616E-03 0.6899827192 0.0204795101 164.9075
34 -229.3798873814 0.598E-03 0.6899044719 0.0204754493 174.1889
35 -229.3798903070 0.575E-03 0.6893622843 0.0204878042 178.5576
37 -229.3798587503 0.560E-03 0.6898156706 0.0204708096 184.4639
39 -229.3800208169 0.544E-03 0.6904357993 0.0205114401 186.8569
40 -229.3800931599 0.535E-03 0.6912233721 0.0205192908 188.4307
41 -229.3803027316 0.563E-03 0.6929133698 0.0205483989 192.2169
42 -229.3803000108 0.545E-03 0.6925127655 0.0205548819 197.0159
43 -229.3805053941 0.571E-03 0.6942250072 0.0205798007 202.0239
44 -229.3805879886 0.564E-03 0.6952315115 0.0205870104 207.6298
45 -229.3806949489 0.561E-03 0.6960307548 0.0206016385 209.0909
48 -229.3806861061 0.575E-03 0.6960152020 0.0206024378 219.4386
50 -229.3806953078 0.554E-03 0.6955068415 0.0206156802 224.8953
52 -229.3806476996 0.538E-03 0.6952062550 0.0206056420 226.9869
53 -229.3806355191 0.528E-03 0.6951086100 0.0206031849 233.5730
54 -229.3806574391 0.518E-03 0.6950137222 0.0206138321 237.5001
55 -229.3807102846 0.511E-03 0.6957193075 0.0206119864 241.4159
58 -229.3806062764 0.466E-03 0.6946280261 0.0206018373 245.1929
61 -229.3806945917 0.452E-03 0.6955359712 0.0206080054 250.9685
62 -229.3806993881 0.445E-03 0.6956015693 0.0206076190 253.1659
64 -229.3807389468 0.445E-03 0.6962057419 0.0206081825 258.9038
67 -229.3806787423 0.436E-03 0.6961643993 0.0205914619 261.0143
68 -229.3806614870 0.430E-03 0.6960504082 0.0205874243 264.8524
70 -229.3807687387 0.421E-03 0.6969614491 0.0206016567 271.2323
71 -229.3807598990 0.415E-03 0.6968685541 0.0206008050 274.7632
74 -229.3806707577 0.402E-03 0.6964534679 0.0205817401 279.4649
76 -229.3807150309 0.394E-03 0.6965721907 0.0205934661 284.1854
78 -229.3807022662 0.389E-03 0.6966272465 0.0205871918 285.8189
79 -229.3807115854 0.384E-03 0.6965903629 0.0205905522 290.0327
80 -229.3806129067 0.392E-03 0.6955868902 0.0205825250 295.7599
82 -229.3804456408 0.375E-03 0.6942241055 0.0205613941 299.5503
85 -229.3804021304 0.364E-03 0.6938012513 0.0205594110 305.8811
86 -229.3803768327 0.361E-03 0.6936609652 0.0205558019 308.7838
89 -229.3803793125 0.357E-03 0.6936720489 0.0205584631 315.5293
91 -229.3803374458 0.342E-03 0.6933918306 0.0205536977 317.8759
92 -229.3804215182 0.349E-03 0.6943427725 0.0205610242 327.1829
93 -229.3804468813 0.346E-03 0.6943885683 0.0205672194 328.5929
97 -229.3804230458 0.337E-03 0.6946391866 0.0205553707 334.6482
100 -229.3805170908 0.336E-03 0.6948240120 0.0205791272 337.8399
103 -229.3806278694 0.320E-03 0.6955156921 0.0205975938 343.0259
104 -229.3806471913 0.318E-03 0.6957002378 0.0205994274 347.4285
109 -229.3805702722 0.307E-03 0.6952398493 0.0205869237 356.2493
110 -229.3805555900 0.304E-03 0.6949938508 0.0205875820 358.3289
112 -229.3806017756 0.301E-03 0.6952766072 0.0205947561 359.8019
113 -229.3805751464 0.299E-03 0.6951286638 0.0205895844 364.8269
114 -229.3805466019 0.286E-03 0.6949318996 0.0205830130 368.2219
118 -229.3805108675 0.279E-03 0.6945658835 0.0205784744 370.6213
119 -229.3805322316 0.277E-03 0.6946360827 0.0205832391 371.6217
120 -229.3804998944 0.277E-03 0.6943478776 0.0205786490 376.2167
121 -229.3805210718 0.276E-03 0.6944999322 0.0205824381 377.9900
122 -229.3805367138 0.274E-03 0.6948299258 0.0205804939 381.7231
123 -229.3805154881 0.272E-03 0.6946178028 0.0205788532 387.5559
126 -229.3805587220 0.268E-03 0.6947948403 0.0205891289 390.6843
128 -229.3806367850 0.276E-03 0.6957436609 0.0205929457 396.9024
129 -229.3806368092 0.267E-03 0.6963168276 0.0205833564 400.7609
131 -229.3806098083 0.263E-03 0.6960023229 0.0205806796 404.2549
136 -229.3806606441 0.257E-03 0.6966340123 0.0205858466 405.9809
137 -229.3806730360 0.256E-03 0.6967170082 0.0205875393 410.1249
138 -229.3807030627 0.256E-03 0.6969363529 0.0205915622 417.2854
142 -229.3807268374 0.245E-03 0.6969458244 0.0205976091 423.5729
143 -229.3807213778 0.243E-03 0.6968936865 0.0205969130 428.3760
147 -229.3807320474 0.240E-03 0.6972516039 0.0205928766 435.4392
148 -229.3807529831 0.239E-03 0.6973504704 0.0205976800 437.2389
149 -229.3807694860 0.238E-03 0.6974707171 0.0205997807 440.9249
152 -229.3807657505 0.232E-03 0.6970778607 0.0206051159 445.4533
154 -229.3807552776 0.229E-03 0.6969473461 0.0206041783 447.0396
155 -229.3807217852 0.230E-03 0.6966836567 0.0205994669 450.7581
156 -229.3807020747 0.229E-03 0.6965138772 0.0205966023 458.0645
159 -229.3807233594 0.228E-03 0.6967332600 0.0205998669 459.9020
160 -229.3807232020 0.226E-03 0.6967557056 0.0205994523 462.3321
162 -229.3807011360 0.225E-03 0.6964493636 0.0205990676 467.3322
165 -229.3806999117 0.224E-03 0.6964404352 0.0205986013 474.0129
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.911709 GB ] [ VIRT MEM : 9.732433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890.185383 s ] [ CPU TIME: 63019.244690 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.911709 GB ] [ VIRT MEM : 9.732433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890.186541 s ] [ CPU TIME: 63019.327118 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 0.8474735507031336
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.26627646
# PT2 -0.11442967 0.00021720
# rPT2 -0.11211969 0.00021282
#
# E+PT2 -229.38070613 0.00021720
# E+rPT2 -229.37839615 0.00021282
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 1.536827558717629E-003
E = -229.266276460788
Variance = 0.696346956294948
PT norm = 0.143536953813641
PT2 = -0.114429673644021
rPT2 = -0.112119687738320
E+PT2 = -229.380706134432 +/- 2.172029936538151E-004
E+rPT2 = -229.378396148526 +/- 2.128183280505788E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.945214162341
Vee = 238.607339156162
Vecp = 0.000000000000000E+000
T = 228.963368766603
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1242 -229.40490409
-0.1581 -229.40145517
-0.2092 -229.40260157
-0.2688 -229.40333469
-0.3317 -229.40247309
-0.3891 -229.40211053
-0.4399 -229.40166287
=========== ===================
* Number of unique beta determinants 85465
* Number of unique alpha determinants 88522
.. >>>>> [ RES MEM : 4.077904 GB ] [ VIRT MEM : 9.862644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 903.204405 s ] [ CPU TIME: 63952.755642 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) 1.130772929638624
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2662764803 0.001537 0.974E-03
2 -229.2703956471 0.001646 0.279E-03
3 -229.2706816698 0.001805 0.483E-04
4 -229.2708276228 0.001960 0.217E-04
5 -229.2708629325 0.002000 0.144E-05
6 -229.2708674377 0.001991 0.258E-06
7 -229.2708679792 0.001980 0.241E-07
8 -229.2708680364 0.001970 0.249E-08
9 -229.2708680423 0.001967 0.236E-09
10 -229.2708680428 0.001966 0.170E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.507534 GB ] [ VIRT MEM : 10.408699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1026.415348 s ] [ CPU TIME: 72616.731631 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.892330 GB ] [ VIRT MEM : 9.674801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1026.492885 s ] [ CPU TIME: 72622.298681 s ] <<<<< ..
* Energy of state 1 -229.2708680428086
* S^2 of state 1 0.1966209755621800E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.888897 GB ] [ VIRT MEM : 9.668777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1033.562934 s ] [ CPU TIME: 72742.017439 s ] <<<<< ..
* Number of generators 655350
.. >>>>> [ RES MEM : 3.888897 GB ] [ VIRT MEM : 9.668777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1033.564850 s ] [ CPU TIME: 72742.153081 s ] <<<<< ..
* Number of selectors 655350
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.2708680428086
.. >>>>> [ RES MEM : 3.965374 GB ] [ VIRT MEM : 9.745579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1033.889486 s ] [ CPU TIME: 72765.132819 s ] <<<<< ..
* Number of generators 655350
.. >>>>> [ RES MEM : 3.965374 GB ] [ VIRT MEM : 9.745579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1033.891392 s ] [ CPU TIME: 72765.268274 s ] <<<<< ..
* Number of selectors 655350
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 936307
* Number of fragmented tasks 28719
* Number of threads for PT2 72
* Memory (Gb) 7.104602286592126
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3847357186 0.205E-02 0.6912442761 0.0203860150 76.5968
4 -229.3828916760 0.256E-02 0.6827596971 0.0200394479 94.1813
5 -229.3830967426 0.195E-02 0.6881271036 0.0200007485 101.4493
6 -229.3829661162 0.157E-02 0.6897991435 0.0198860209 112.4363
7 -229.3823860505 0.145E-02 0.6866792691 0.0197530649 121.2703
8 -229.3825115506 0.123E-02 0.6867966679 0.0197881640 125.6688
9 -229.3823620642 0.109E-02 0.6846667368 0.0197995009 136.7324
10 -229.3818556400 0.110E-02 0.6820049708 0.0196986849 144.3150
12 -229.3818908607 0.941E-03 0.6830672129 0.0196949284 160.9963
13 -229.3816454472 0.951E-03 0.6819476175 0.0196414164 170.6723
14 -229.3815533856 0.884E-03 0.6819096367 0.0196166546 178.5253
15 -229.3817420272 0.844E-03 0.6825357484 0.0196667828 185.3193
17 -229.3817820524 0.772E-03 0.6829080835 0.0196796135 187.1963
18 -229.3818685106 0.732E-03 0.6840979774 0.0196806349 197.2341
19 -229.3815190156 0.795E-03 0.6814922132 0.0196427084 205.0643
20 -229.3816575786 0.767E-03 0.6817620900 0.0196802063 210.2703
21 -229.3817567836 0.736E-03 0.6827539701 0.0196807721 214.8505
22 -229.3816449571 0.710E-03 0.6819815116 0.0196587681 226.0203
24 -229.3814833589 0.694E-03 0.6804814445 0.0196420737 237.8173
26 -229.3814406908 0.645E-03 0.6797611449 0.0196385457 240.7224
27 -229.3815780653 0.610E-03 0.6821715132 0.0196354440 254.8313
28 -229.3815213967 0.590E-03 0.6811140788 0.0196425270 256.8721
29 -229.3816629114 0.587E-03 0.6829574662 0.0196505193 263.7604
30 -229.3818083583 0.586E-03 0.6842809068 0.0196627107 272.2353
31 -229.3819330995 0.580E-03 0.6848230558 0.0196881329 282.5690
32 -229.3819968393 0.565E-03 0.6857092677 0.0196935598 284.6053
33 -229.3819773188 0.548E-03 0.6852295162 0.0196957558 294.1063
35 -229.3820566158 0.509E-03 0.6857492895 0.0197135042 315.1563
40 -229.3821809314 0.507E-03 0.6851467915 0.0197665495 324.1851
41 -229.3822733265 0.488E-03 0.6865349299 0.0197639894 332.9353
42 -229.3821774777 0.486E-03 0.6857817529 0.0197507633 343.5474
43 -229.3821452152 0.475E-03 0.6858653043 0.0197402383 351.1949
44 -229.3821020138 0.466E-03 0.6851917305 0.0197416975 355.5173
45 -229.3820930188 0.456E-03 0.6851948549 0.0197391755 359.9786
46 -229.3820651988 0.447E-03 0.6847986817 0.0197390442 361.2114
47 -229.3821577408 0.439E-03 0.6853802684 0.0197613116 370.7417
48 -229.3822099534 0.433E-03 0.6855921420 0.0197721168 372.9143
49 -229.3822685213 0.428E-03 0.6858255651 0.0197839650 380.1103
50 -229.3823247150 0.423E-03 0.6863812097 0.0197898922 395.7434
53 -229.3822673479 0.402E-03 0.6862410514 0.0197758649 398.7341
54 -229.3822846585 0.395E-03 0.6861219925 0.0197824490 420.8093
59 -229.3824589571 0.357E-03 0.6882249153 0.0197874273 423.8511
60 -229.3823826573 0.360E-03 0.6874025183 0.0197823921 426.1814
61 -229.3824262632 0.356E-03 0.6877374513 0.0197858454 428.1705
62 -229.3824858698 0.356E-03 0.6881539426 0.0197958915 430.3229
63 -229.3825563775 0.357E-03 0.6884890443 0.0198087859 438.6253
64 -229.3825236860 0.353E-03 0.6883638299 0.0198021674 443.4953
67 -229.3825200924 0.333E-03 0.6883377704 0.0198015608 445.1713
68 -229.3825223721 0.328E-03 0.6880388542 0.0198090772 447.9413
69 -229.3824703845 0.327E-03 0.6875391163 0.0198050920 463.0214
72 -229.3824354960 0.319E-03 0.6869821865 0.0198060824 464.9764
73 -229.3824328789 0.314E-03 0.6871121871 0.0198048911 466.7683
74 -229.3824256746 0.301E-03 0.6873293589 0.0197946584 489.0683
78 -229.3823602758 0.293E-03 0.6875502513 0.0197708991 505.0453
80 -229.3823106425 0.289E-03 0.6872097730 0.0197618625 510.7403
84 -229.3824295398 0.287E-03 0.6878092536 0.0197840677 518.1218
86 -229.3823038333 0.269E-03 0.6867719895 0.0197723341 520.5115
87 -229.3823169359 0.266E-03 0.6870430008 0.0197719317 543.1687
91 -229.3823827522 0.259E-03 0.6872430193 0.0197873576 545.0993
92 -229.3823648149 0.256E-03 0.6871827914 0.0197841771 549.9003
93 -229.3823403386 0.264E-03 0.6868675991 0.0197818591 552.9850
96 -229.3823383633 0.256E-03 0.6869282712 0.0197789740 557.0944
97 -229.3823804524 0.257E-03 0.6873828243 0.0197831599 567.8266
100 -229.3823481651 0.256E-03 0.6872215311 0.0197783677 570.7133
103 -229.3823609493 0.251E-03 0.6874771199 0.0197771771 593.0213
107 -229.3823705911 0.242E-03 0.6880226035 0.0197698333 603.2833
110 -229.3822719915 0.244E-03 0.6874630972 0.0197501717 604.4563
111 -229.3822216826 0.247E-03 0.6870432989 0.0197446287 608.8859
114 -229.3821108055 0.251E-03 0.6861282212 0.0197325216 625.7543
119 -229.3821232896 0.242E-03 0.6862325274 0.0197354242 629.4023
120 -229.3820834949 0.244E-03 0.6859306299 0.0197296924 642.2233
123 -229.3820306898 0.244E-03 0.6854364864 0.0197241342 656.6979
124 -229.3820555180 0.244E-03 0.6856017813 0.0197276735 658.5464
125 -229.3820549539 0.242E-03 0.6855963877 0.0197269923 664.7013
129 -229.3820303345 0.227E-03 0.6854659477 0.0197256432 671.3533
131 -229.3820385499 0.224E-03 0.6856597432 0.0197231781 676.4333
132 -229.3820490340 0.222E-03 0.6856922887 0.0197255414 681.9243
135 -229.3820820672 0.219E-03 0.6861433599 0.0197273422 683.9128
136 -229.3820721802 0.218E-03 0.6860312017 0.0197260062 691.8093
137 -229.3820583805 0.217E-03 0.6860904483 0.0197209023 701.0975
139 -229.3820511841 0.214E-03 0.6861712042 0.0197165283 709.5153
142 -229.3821456845 0.210E-03 0.6862569110 0.0197426075 711.0732
143 -229.3821340040 0.209E-03 0.6862129025 0.0197398930 717.0054
145 -229.3821178012 0.206E-03 0.6861643280 0.0197364913 721.2673
146 -229.3821286904 0.205E-03 0.6863275809 0.0197363488 723.4001
148 -229.3821056185 0.203E-03 0.6860232397 0.0197364465 728.2997
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.827099 GB ] [ VIRT MEM : 9.628731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1764.855444 s ] [ CPU TIME: 125011.437975 s ] <<<<< ..
* Number of generators 655350
.. >>>>> [ RES MEM : 3.827099 GB ] [ VIRT MEM : 9.628731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1764.857334 s ] [ CPU TIME: 125011.572348 s ] <<<<< ..
* Number of selectors 655350
* 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 0.8519159732527057
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.27086804
# PT2 -0.11123758 0.00020287
# rPT2 -0.10908463 0.00019894
#
# E+PT2 -229.38210562 0.00020287
# E+rPT2 -229.37995268 0.00019894
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.966209755621800E-003
E = -229.270868042809
Variance = 0.686023239701479
PT norm = 0.140486463625113
PT2 = -0.111237575676088
rPT2 = -0.109084632663705
E+PT2 = -229.382105618485 +/- 2.028692866587142E-004
E+rPT2 = -229.379952675472 +/- 1.989428615232846E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.952011635295
Vee = 238.599218877480
Vecp = 0.000000000000000E+000
T = 228.973694936217
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1121 -229.43589669
-0.1242 -229.40974816
-0.1581 -229.40323482
-0.2092 -229.40340722
-0.2688 -229.40379615
-0.3317 -229.40295159
-0.3891 -229.40256608
=========== ===================
* Number of unique beta determinants 161958
* Number of unique alpha determinants 168977
.. >>>>> [ RES MEM : 3.793060 GB ] [ VIRT MEM : 9.722748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1794.252707 s ] [ CPU TIME: 127095.308360 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) 2.237590111792088
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2708680432 0.001966 0.463E-03
2 -229.2728963523 0.002303 0.525E-04
3 -229.2729504118 0.002382 0.754E-05
4 -229.2729670968 0.002494 0.217E-05
5 -229.2729708088 0.002549 0.134E-06
6 -229.2729711530 0.002566 0.324E-07
7 -229.2729712224 0.002572 0.349E-08
8 -229.2729712314 0.002572 0.596E-09
9 -229.2729712327 0.002571 0.774E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.709026 GB ] [ VIRT MEM : 10.922741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2045.770732 s ] [ CPU TIME: 144591.351548 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.537319 GB ] [ VIRT MEM : 9.456421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2045.903771 s ] [ CPU TIME: 144596.129249 s ] <<<<< ..
* Energy of state 1 -229.2729712327446
* S^2 of state 1 0.2571132372919633E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.544544 GB ] [ VIRT MEM : 9.461315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2060.049248 s ] [ CPU TIME: 144806.595672 s ] <<<<< ..
* Number of generators 1310709
.. >>>>> [ RES MEM : 3.544544 GB ] [ VIRT MEM : 9.461315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2060.052660 s ] [ CPU TIME: 144806.841018 s ] <<<<< ..
* Number of selectors 1310709
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.2729712327446
.. >>>>> [ RES MEM : 3.647934 GB ] [ VIRT MEM : 9.567558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2060.750346 s ] [ CPU TIME: 144855.876117 s ] <<<<< ..
* Number of generators 1310709
.. >>>>> [ RES MEM : 3.647934 GB ] [ VIRT MEM : 9.567558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2060.753673 s ] [ CPU TIME: 144856.115465 s ] <<<<< ..
* Number of selectors 1310709
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1768644
* Number of fragmented tasks 29156
* Number of threads for PT2 72
* Memory (Gb) 14.20485662829131
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3815242850 0.233E-02 0.6658894261 0.0192849947 163.4977
4 -229.3803453552 0.207E-02 0.6585107922 0.0190654794 184.1697
6 -229.3807567235 0.152E-02 0.6611791401 0.0191136258 219.3367
7 -229.3814222469 0.145E-02 0.6660403532 0.0192041415 259.2677
8 -229.3815707699 0.123E-02 0.6669408023 0.0192389247 262.4967
10 -229.3817529892 0.982E-03 0.6669950710 0.0193192938 273.2637
11 -229.3822188351 0.100E-02 0.6737002975 0.0193219217 278.3937
12 -229.3821989968 0.912E-03 0.6731860840 0.0193268022 306.6837
13 -229.3822387524 0.838E-03 0.6736579392 0.0193339413 321.5827
14 -229.3827848819 0.954E-03 0.6793176279 0.0193816714 325.6683
15 -229.3824957630 0.935E-03 0.6769111116 0.0193364264 344.4009
17 -229.3824050489 0.801E-03 0.6752259097 0.0193542317 361.7707
18 -229.3821935316 0.784E-03 0.6745778812 0.0193113354 371.5107
19 -229.3822875888 0.747E-03 0.6754443584 0.0193225173 378.0437
20 -229.3824686805 0.732E-03 0.6767886734 0.0193500362 404.7844
22 -229.3823887697 0.662E-03 0.6776723928 0.0193094928 424.4318
23 -229.3826062933 0.669E-03 0.6796330821 0.0193283893 427.9247
24 -229.3827760342 0.663E-03 0.6805714230 0.0193582665 432.7357
26 -229.3824408215 0.656E-03 0.6772460998 0.0193283526 437.6757
27 -229.3825134647 0.635E-03 0.6774876339 0.0193441235 495.0557
28 -229.3827334174 0.651E-03 0.6793492253 0.0193705054 517.1037
30 -229.3826652734 0.628E-03 0.6783868031 0.0193740042 520.8717
31 -229.3826329771 0.608E-03 0.6782751684 0.0193697243 533.8947
32 -229.3827595131 0.576E-03 0.6784699345 0.0194109682 554.2847
33 -229.3828084883 0.561E-03 0.6789601793 0.0194130864 562.8667
34 -229.3828508044 0.545E-03 0.6789164933 0.0194286001 581.1397
35 -229.3830476096 0.565E-03 0.6810941821 0.0194447038 589.3348
39 -229.3834497091 0.548E-03 0.6848851326 0.0194945732 607.0822
40 -229.3835609881 0.535E-03 0.6863722750 0.0194939735 618.5138
41 -229.3835383130 0.522E-03 0.6860392828 0.0194915062 636.3437
42 -229.3836661125 0.525E-03 0.6866177090 0.0195199349 644.0637
43 -229.3835957471 0.518E-03 0.6858811726 0.0195115920 645.9197
44 -229.3837241007 0.522E-03 0.6877056047 0.0195132242 668.7377
45 -229.3837695135 0.512E-03 0.6879027655 0.0195226702 686.4618
47 -229.3836058410 0.517E-03 0.6872631239 0.0194796442 693.1148
48 -229.3836658967 0.510E-03 0.6876425120 0.0194893563 706.3707
50 -229.3835497091 0.496E-03 0.6865536976 0.0194775357 733.1834
52 -229.3835306212 0.482E-03 0.6864269775 0.0194731985 749.7137
54 -229.3834145861 0.483E-03 0.6850520719 0.0194681304 754.7843
56 -229.3831961198 0.480E-03 0.6830519988 0.0194438162 766.6778
58 -229.3831503302 0.466E-03 0.6829957359 0.0194306104 781.5667
60 -229.3832543787 0.458E-03 0.6832478871 0.0194530647 789.1239
62 -229.3832034503 0.441E-03 0.6826626402 0.0194448427 806.7535
63 -229.3832250298 0.434E-03 0.6826281225 0.0194539727 832.0843
67 -229.3831942179 0.415E-03 0.6824389538 0.0194477064 833.3715
68 -229.3831751741 0.409E-03 0.6824855271 0.0194411398 847.6797
69 -229.3831154920 0.407E-03 0.6819141318 0.0194372537 869.4877
72 -229.3831032962 0.394E-03 0.6819863967 0.0194343436 880.9889
74 -229.3831335457 0.386E-03 0.6823741184 0.0194351675 886.5207
77 -229.3831390277 0.376E-03 0.6822632149 0.0194388123 921.2496
80 -229.3831391908 0.354E-03 0.6819661649 0.0194466961 942.3897
84 -229.3831081454 0.346E-03 0.6818322686 0.0194379162 976.6309
87 -229.3831016605 0.340E-03 0.6820405713 0.0194324308 1004.5182
91 -229.3831465015 0.347E-03 0.6824274184 0.0194378573 1016.5197
93 -229.3830986569 0.347E-03 0.6820632476 0.0194321097 1022.2097
95 -229.3830661116 0.341E-03 0.6817091325 0.0194283310 1025.0087
96 -229.3830392253 0.339E-03 0.6816674052 0.0194211148 1031.7337
100 -229.3829137319 0.318E-03 0.6805119150 0.0194091729 1050.1579
103 -229.3828387940 0.312E-03 0.6800542691 0.0193938392 1059.6747
104 -229.3828075598 0.311E-03 0.6798110599 0.0193881733 1083.5007
105 -229.3828456399 0.310E-03 0.6801006942 0.0193933257 1108.6337
111 -229.3828524306 0.294E-03 0.6802624168 0.0193908219 1112.8228
113 -229.3828144196 0.291E-03 0.6799869759 0.0193870325 1127.4937
114 -229.3828059020 0.288E-03 0.6798509031 0.0193866156 1138.6727
120 -229.3827997746 0.281E-03 0.6800927990 0.0193816362 1156.7147
121 -229.3828218439 0.279E-03 0.6801816232 0.0193862135 1187.6329
123 -229.3828286989 0.275E-03 0.6799676772 0.0193946911 1198.1667
124 -229.3829066582 0.270E-03 0.6803413779 0.0194104541 1204.0957
125 -229.3829356794 0.270E-03 0.6805431744 0.0194143977 1221.7396
126 -229.3828990847 0.270E-03 0.6802570577 0.0194088866 1232.8467
137 -229.3828325564 0.252E-03 0.6799440479 0.0193961136 1270.9517
139 -229.3827959611 0.258E-03 0.6795201886 0.0193952721 1279.8987
141 -229.3828120100 0.255E-03 0.6794652385 0.0194009204 1289.5957
142 -229.3828328680 0.254E-03 0.6796707108 0.0194028548 1313.2617
147 -229.3828410666 0.243E-03 0.6795272206 0.0194068909 1341.9049
151 -229.3828800075 0.239E-03 0.6797362626 0.0194149797 1359.1337
153 -229.3828892243 0.238E-03 0.6798750796 0.0194149413 1376.6299
156 -229.3828253094 0.236E-03 0.6794812067 0.0194048490 1381.3177
157 -229.3828243082 0.235E-03 0.6795038658 0.0194041721 1410.3957
161 -229.3828390306 0.231E-03 0.6794969376 0.0194081149 1415.3647
163 -229.3827925907 0.219E-03 0.6791275857 0.0194021095 1429.2589
164 -229.3828051766 0.218E-03 0.6791398648 0.0194055627 1435.3083
167 -229.3828141223 0.216E-03 0.6795135668 0.0194016062 1440.8300
169 -229.3828141495 0.214E-03 0.6794681434 0.0194024436 1480.4473
175 -229.3828191635 0.211E-03 0.6796800191 0.0194007818 1481.8194
180 -229.3828294591 0.207E-03 0.6799592338 0.0193994008 1505.1995
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.388836 GB ] [ VIRT MEM : 10.316635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3571.666637 s ] [ CPU TIME: 252728.659914 s ] <<<<< ..
* Number of generators 1310709
.. >>>>> [ RES MEM : 4.388836 GB ] [ VIRT MEM : 10.316635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3571.669984 s ] [ CPU TIME: 252728.900656 s ] <<<<< ..
* Number of selectors 1310709
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8538623570383981
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.27297123
# PT2 -0.10985585 0.00020556
# rPT2 -0.10776542 0.00020165
#
# E+PT2 -229.38282709 0.00020556
# E+rPT2 -229.38073665 0.00020165
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.571132372919633E-003
E = -229.272971232745
Variance = 0.680006153201407
PT norm = 0.139276825158042
PT2 = -0.109855853586259
rPT2 = -0.107765416372626
E+PT2 = -229.382827086331 +/- 2.055610313432050E-004
E+rPT2 = -229.380736649117 +/- 2.016494288608185E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.951864016234
Vee = 238.593012841810
Vecp = 0.000000000000000E+000
T = 228.977650162890
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1091 -229.44477865
-0.1121 -229.43816662
-0.1242 -229.41267424
-0.1581 -229.40455741
-0.2092 -229.40412001
-0.2688 -229.40426882
-0.3317 -229.40340735
=========== ===================
* Number of unique beta determinants 315045
* Number of unique alpha determinants 330934
.. >>>>> [ RES MEM : 4.799576 GB ] [ VIRT MEM : 11.013268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3640.548298 s ] [ CPU TIME: 257599.087086 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.454317476600409
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2729712334 0.002571 0.199E-03
2 -229.2739267051 0.002903 0.654E-05
3 -229.2739349425 0.002935 0.115E-05
4 -229.2739365719 0.002971 0.132E-06
5 -229.2739369144 0.002999 0.290E-07
6 -229.2739369621 0.003006 0.251E-08
7 -229.2739369673 0.003009 0.406E-09
8 -229.2739369681 0.003010 0.675E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.769642 GB ] [ VIRT MEM : 13.676777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.731613 s ] [ CPU TIME: 294639.169157 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.543182 GB ] [ VIRT MEM : 10.745613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4170.974118 s ] [ CPU TIME: 294645.228060 s ] <<<<< ..
* Energy of state 1 -229.2739369681365
* S^2 of state 1 0.3009588973637995E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.535301 GB ] [ VIRT MEM : 10.680874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4199.380172 s ] [ CPU TIME: 295013.189065 s ] <<<<< ..
* Number of generators 2621394
.. >>>>> [ RES MEM : 4.535301 GB ] [ VIRT MEM : 10.680874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4199.386314 s ] [ CPU TIME: 295013.630516 s ] <<<<< ..
* Number of selectors 2621394
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.2739369681365
.. >>>>> [ RES MEM : 4.857197 GB ] [ VIRT MEM : 11.003166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4201.020033 s ] [ CPU TIME: 295114.273695 s ] <<<<< ..
* Number of generators 2621394
.. >>>>> [ RES MEM : 4.857197 GB ] [ VIRT MEM : 11.003166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4201.026076 s ] [ CPU TIME: 295114.708246 s ] <<<<< ..
* Number of selectors 2621394
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3398654
* Number of fragmented tasks 29258
* Number of threads for PT2 72
* Memory (Gb) 18.30065234892070
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3856158103 0.253E-02 0.6837807149 0.0198308434 317.1755
5 -229.3851248965 0.206E-02 0.6818775967 0.0197507561 351.9379
6 -229.3851973327 0.166E-02 0.6854834562 0.0196838418 430.9505
7 -229.3842951009 0.168E-02 0.6765685088 0.0196021977 461.0120
8 -229.3842766266 0.141E-02 0.6748321746 0.0196282000 492.8327
9 -229.3840560562 0.126E-02 0.6719959729 0.0196331308 570.7301
12 -229.3833110460 0.106E-02 0.6671371075 0.0195269693 629.4520
13 -229.3830697455 0.101E-02 0.6658323522 0.0194820505 684.5874
15 -229.3829647937 0.871E-03 0.6655641202 0.0194594143 688.4340
16 -229.3829527189 0.814E-03 0.6647831329 0.0194722808 697.0640
17 -229.3830553162 0.744E-03 0.6675733924 0.0194293436 727.7832
18 -229.3829963351 0.704E-03 0.6664921426 0.0194309860 763.6486
19 -229.3830155321 0.665E-03 0.6671537033 0.0194264669 858.2969
20 -229.3826594163 0.727E-03 0.6650216779 0.0193594235 881.0109
22 -229.3827074609 0.677E-03 0.6652964486 0.0193712269 911.0917
23 -229.3824982726 0.650E-03 0.6644186327 0.0193240410 912.2121
24 -229.3824903798 0.622E-03 0.6650131053 0.0193060343 926.9878
25 -229.3827239809 0.641E-03 0.6664837835 0.0193382258 946.4426
26 -229.3826400379 0.622E-03 0.6661570834 0.0193162791 956.7240
27 -229.3826020957 0.599E-03 0.6655130400 0.0193193850 1025.8539
28 -229.3824835722 0.589E-03 0.6644617027 0.0193068761 1037.0180
29 -229.3825964999 0.580E-03 0.6649464762 0.0193272499 1089.1660
30 -229.3825647769 0.561E-03 0.6645414751 0.0193322497 1096.0730
31 -229.3825050329 0.546E-03 0.6644657580 0.0193100874 1182.3232
34 -229.3829033887 0.551E-03 0.6689578043 0.0193422664 1236.0140
35 -229.3828077188 0.544E-03 0.6684607558 0.0193198012 1240.3751
36 -229.3829018103 0.537E-03 0.6695514853 0.0193290588 1262.3865
37 -229.3828493931 0.525E-03 0.6688208388 0.0193280270 1286.7860
39 -229.3829993575 0.524E-03 0.6696254980 0.0193589716 1309.5087
40 -229.3830368220 0.509E-03 0.6698588418 0.0193660402 1345.2399
41 -229.3829923230 0.499E-03 0.6700414158 0.0193489515 1354.0700
42 -229.3829014834 0.495E-03 0.6696666182 0.0193262169 1409.1045
43 -229.3828102022 0.492E-03 0.6692124111 0.0193083569 1433.3209
44 -229.3827815165 0.482E-03 0.6691738614 0.0193005629 1442.5809
45 -229.3827735167 0.471E-03 0.6692134447 0.0192982964 1469.3244
47 -229.3828260668 0.430E-03 0.6698713378 0.0192988005 1499.7171
48 -229.3827396719 0.429E-03 0.6690785398 0.0192914749 1509.5099
49 -229.3826354767 0.433E-03 0.6682001470 0.0192779760 1559.1804
50 -229.3826422270 0.425E-03 0.6681200365 0.0192809638 1572.1272
51 -229.3826240812 0.417E-03 0.6681905712 0.0192751898 1582.6369
52 -229.3826729312 0.411E-03 0.6689873441 0.0192744231 1613.2301
53 -229.3825853716 0.413E-03 0.6683357831 0.0192614172 1634.0659
54 -229.3826983584 0.418E-03 0.6686729142 0.0192864301 1659.4499
55 -229.3826825999 0.410E-03 0.6688220873 0.0192755794 1666.3419
58 -229.3826803479 0.392E-03 0.6692424798 0.0192654197 1701.5739
60 -229.3827092121 0.380E-03 0.6696892458 0.0192640997 1733.2089
61 -229.3826982399 0.374E-03 0.6698158403 0.0192594521 1737.4416
63 -229.3827767549 0.371E-03 0.6701249512 0.0192780116 1745.4249
65 -229.3827616260 0.361E-03 0.6700323998 0.0192745856 1790.5548
68 -229.3827835782 0.343E-03 0.6707671760 0.0192654664 1798.6449
69 -229.3827355167 0.341E-03 0.6705052487 0.0192553980 1866.1276
71 -229.3827583248 0.333E-03 0.6708357179 0.0192532248 1873.9389
73 -229.3827515619 0.322E-03 0.6707019547 0.0192542082 1892.2040
74 -229.3827579476 0.318E-03 0.6713315959 0.0192456683 1919.2666
76 -229.3827183147 0.311E-03 0.6707798881 0.0192450482 1934.0769
77 -229.3827382724 0.308E-03 0.6710483407 0.0192459102 1959.0959
78 -229.3827923027 0.308E-03 0.6713186086 0.0192543665 1992.6064
80 -229.3827336383 0.307E-03 0.6709779260 0.0192438126 2001.9680
81 -229.3826645142 0.311E-03 0.6703832312 0.0192348827 2032.0109
82 -229.3826363800 0.308E-03 0.6700461210 0.0192337574 2035.1426
84 -229.3826863387 0.302E-03 0.6702473389 0.0192479571 2049.6049
85 -229.3827353824 0.303E-03 0.6706588362 0.0192544990 2102.5647
87 -229.3828135342 0.302E-03 0.6712627160 0.0192657492 2130.8416
90 -229.3828018738 0.309E-03 0.6708231233 0.0192718953 2141.1882
91 -229.3828616560 0.311E-03 0.6713838522 0.0192776939 2158.2201
92 -229.3828965173 0.310E-03 0.6719035205 0.0192784934 2179.1851
93 -229.3828859950 0.307E-03 0.6718790393 0.0192774485 2215.9159
96 -229.3828032984 0.304E-03 0.6714120631 0.0192630004 2248.5173
100 -229.3826965528 0.297E-03 0.6704225655 0.0192507573 2267.9008
103 -229.3827424462 0.292E-03 0.6711835515 0.0192508534 2321.6882
105 -229.3827194985 0.289E-03 0.6707667962 0.0192517050 2342.5250
107 -229.3826972342 0.286E-03 0.6705262142 0.0192517387 2364.2550
110 -229.3826384459 0.282E-03 0.6700597875 0.0192437790 2420.3997
114 -229.3826845528 0.267E-03 0.6706220535 0.0192433932 2439.7942
115 -229.3826457322 0.268E-03 0.6704242996 0.0192366011 2471.9759
120 -229.3826230877 0.264E-03 0.6704586737 0.0192290924 2515.4541
122 -229.3826614480 0.271E-03 0.6711073738 0.0192283775 2539.1679
123 -229.3826913695 0.271E-03 0.6713505639 0.0192320690 2577.3930
124 -229.3826714904 0.269E-03 0.6712415351 0.0192283093 2597.7659
126 -229.3826324353 0.259E-03 0.6713764941 0.0192122502 2609.4738
128 -229.3826845991 0.258E-03 0.6720826184 0.0192142172 2668.6929
131 -229.3826872470 0.252E-03 0.6720014023 0.0192181840 2687.7501
134 -229.3826210248 0.250E-03 0.6714308554 0.0192096551 2698.0360
135 -229.3826069083 0.248E-03 0.6713394428 0.0192072565 2718.2109
137 -229.3826238479 0.245E-03 0.6714191328 0.0192101986 2747.5613
138 -229.3825500226 0.240E-03 0.6711150558 0.0191945942 2784.0519
142 -229.3825495868 0.234E-03 0.6710435643 0.0191959449 2812.8819
144 -229.3825358019 0.231E-03 0.6709666080 0.0191934560 2829.7724
146 -229.3825626506 0.227E-03 0.6714239414 0.0191942229 2841.0567
147 -229.3825554457 0.226E-03 0.6713896387 0.0191925736 2892.6320
149 -229.3825934629 0.225E-03 0.6718213065 0.0191954539 2901.5150
153 -229.3826167502 0.220E-03 0.6722542187 0.0191943318 2922.5335
154 -229.3826073911 0.219E-03 0.6721438076 0.0191939142 2968.8380
156 -229.3826072953 0.218E-03 0.6722636441 0.0191913985 2984.7996
158 -229.3826068747 0.215E-03 0.6721135713 0.0191934571 2996.2059
159 -229.3825904188 0.214E-03 0.6720663612 0.0191901802 3007.2635
160 -229.3825815558 0.213E-03 0.6719563348 0.0191897750 3023.1379
162 -229.3825937732 0.199E-03 0.6722890154 0.0191869389 3030.5932
163 -229.3825841338 0.198E-03 0.6723117483 0.0191832379 3047.3829
165 -229.3825476629 0.198E-03 0.6719332522 0.0191799744 3063.7265
168 -229.3825285082 0.195E-03 0.6718734214 0.0191750975 3092.3376
169 -229.3825275467 0.194E-03 0.6717614360 0.0191770217 3101.2573
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.419476 GB ] [ VIRT MEM : 11.870895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7313.175024 s ] [ CPU TIME: 515560.915301 s ] <<<<< ..
* Number of generators 2621394
.. >>>>> [ RES MEM : 5.419476 GB ] [ VIRT MEM : 11.870895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7313.181086 s ] [ CPU TIME: 515561.351075 s ] <<<<< ..
* Number of selectors 2621394
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8554499183578165
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.27393697
# PT2 -0.10860369 0.00019291
# rPT2 -0.10656008 0.00018928
#
# E+PT2 -229.38254066 0.00019291
# E+rPT2 -229.38049704 0.00018928
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.009588973637995E-003
E = -229.273936968136
Variance = 0.671902249712991
PT norm = 0.138484804817962
PT2 = -0.108603688944592
rPT2 = -0.106560075431374
E+PT2 = -229.382540657081 +/- 1.929148074235996E-004
E+rPT2 = -229.380497043568 +/- 1.892846976991322E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.953160197693
Vee = 238.591118057507
Vecp = 0.000000000000000E+000
T = 228.979875393261
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1078 -229.35931434
-0.1091 -229.40428200
-0.1121 -229.42544134
-0.1242 -229.41210579
-0.1581 -229.40478478
-0.2092 -229.40426862
-0.2688 -229.40436651
=========== ===================
* Number of unique beta determinants 592108
* Number of unique alpha determinants 611668
.. >>>>> [ RES MEM : 5.336723 GB ] [ VIRT MEM : 11.994423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7504.054743 s ] [ CPU TIME: 528862.885056 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.760211784392595
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2739369683 0.003010 0.213E-03
2 -229.2749788976 0.003327 0.659E-05
3 -229.2749872060 0.003337 0.110E-05
4 -229.2749888335 0.003353 0.134E-06
5 -229.2749892051 0.003367 0.317E-07
6 -229.2749892698 0.003369 0.660E-08
7 -229.2749892820 0.003371 0.117E-08
8 -229.2749892859 0.003371 0.288E-09
9 -229.2749892867 0.003371 0.407E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.440861 GB ] [ VIRT MEM : 18.277954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9177.400602 s ] [ CPU TIME: 645360.573797 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.597317 GB ] [ VIRT MEM : 12.260361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9177.880992 s ] [ CPU TIME: 645367.529966 s ] <<<<< ..
* Energy of state 1 -229.2749892866546
* S^2 of state 1 0.3371055665245199E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.228451 GB ] [ VIRT MEM : 11.885296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9235.447794 s ] [ CPU TIME: 646055.438881 s ] <<<<< ..
* Number of generators 5242717
.. >>>>> [ RES MEM : 5.228451 GB ] [ VIRT MEM : 11.885296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9235.459589 s ] [ CPU TIME: 646056.286310 s ] <<<<< ..
* Number of selectors 5242717
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -229.2749892866546
.. >>>>> [ RES MEM : 6.212944 GB ] [ VIRT MEM : 12.872131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9238.970989 s ] [ CPU TIME: 646235.804658 s ] <<<<< ..
* Number of generators 5242717
.. >>>>> [ RES MEM : 6.212944 GB ] [ VIRT MEM : 12.872131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9238.982157 s ] [ CPU TIME: 646235.815739 s ] <<<<< ..
* Number of selectors 5242717
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6547655
* Number of fragmented tasks 29397
* Number of threads for PT2 72
* Memory (Gb) 18.57659310322255
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3827073171 0.315E-02 0.6782755052 0.0188399491 639.7125
4 -229.3825951502 0.226E-02 0.6736338135 0.0189037295 730.9495
5 -229.3819584870 0.184E-02 0.6640642900 0.0189115460 782.9905
6 -229.3826209207 0.164E-02 0.6691027458 0.0189736182 900.6757
7 -229.3821616898 0.145E-02 0.6628276940 0.0189577620 1037.9280
8 -229.3824976403 0.133E-02 0.6649256781 0.0190269587 1121.6186
9 -229.3825552049 0.117E-02 0.6669998724 0.0189909527 1224.9266
10 -229.3825250746 0.104E-02 0.6666973239 0.0189729917 1233.9079
11 -229.3829459249 0.103E-02 0.6696703820 0.0190453243 1316.7996
12 -229.3831495750 0.958E-03 0.6716171637 0.0190426952 1434.2556
13 -229.3828014995 0.949E-03 0.6687338658 0.0189993861 1487.0410
14 -229.3828981711 0.882E-03 0.6684816053 0.0190330002 1613.3400
15 -229.3827868995 0.828E-03 0.6674405699 0.0190113535 1675.8177
17 -229.3826687410 0.753E-03 0.6672430851 0.0189709795 1703.6297
18 -229.3824712220 0.737E-03 0.6663667215 0.0189363545 1836.5186
19 -229.3825567985 0.702E-03 0.6674432828 0.0189480435 1885.1026
20 -229.3823559014 0.696E-03 0.6659063360 0.0189212171 2026.2465
22 -229.3820808123 0.661E-03 0.6646947792 0.0188670005 2101.5865
23 -229.3821166835 0.635E-03 0.6653782645 0.0188624670 2166.8956
24 -229.3823412339 0.649E-03 0.6669392481 0.0189017226 2227.8606
25 -229.3822737492 0.626E-03 0.6665205419 0.0188862877 2263.4700
26 -229.3822921880 0.602E-03 0.6665447230 0.0188936774 2302.5956
27 -229.3822413237 0.581E-03 0.6656047230 0.0188981548 2399.4364
28 -229.3822079228 0.561E-03 0.6652002754 0.0189027363 2499.6925
29 -229.3822769268 0.545E-03 0.6659651553 0.0189024668 2581.7984
30 -229.3823780831 0.536E-03 0.6661550523 0.0189331551 2689.6426
31 -229.3822424464 0.536E-03 0.6651830205 0.0189112898 2712.7237
32 -229.3823713454 0.501E-03 0.6653378553 0.0189513393 2844.4567
33 -229.3823794454 0.486E-03 0.6652911837 0.0189584305 2933.4565
34 -229.3824243338 0.473E-03 0.6653436272 0.0189648163 2984.4616
35 -229.3825137796 0.468E-03 0.6663342252 0.0189725348 3049.4435
36 -229.3825377831 0.456E-03 0.6659625926 0.0189867613 3081.0006
37 -229.3825426990 0.443E-03 0.6663235617 0.0189754016 3091.6758
38 -229.3824589235 0.439E-03 0.6653150663 0.0189717965 3128.6416
39 -229.3825130338 0.431E-03 0.6660749379 0.0189719252 3200.7125
40 -229.3825419697 0.419E-03 0.6664740950 0.0189693935 3246.7812
41 -229.3825821309 0.410E-03 0.6665212336 0.0189808414 3317.4696
42 -229.3825394481 0.403E-03 0.6664190003 0.0189697604 3444.0004
43 -229.3824980721 0.395E-03 0.6666487505 0.0189539181 3530.6327
44 -229.3825684507 0.393E-03 0.6670522412 0.0189624842 3541.0592
45 -229.3825970157 0.385E-03 0.6673181477 0.0189635303 3548.1875
47 -229.3824101318 0.392E-03 0.6663370156 0.0189241080 3664.2026
48 -229.3825036910 0.395E-03 0.6667260410 0.0189447212 3718.8645
50 -229.3825175129 0.391E-03 0.6667426915 0.0189522482 3781.0138
51 -229.3825831010 0.389E-03 0.6673059028 0.0189611815 3855.5371
52 -229.3825451434 0.383E-03 0.6668921224 0.0189582317 3915.1006
53 -229.3825412091 0.376E-03 0.6669596453 0.0189544869 3931.6307
54 -229.3824728903 0.367E-03 0.6664788858 0.0189423234 3969.8335
55 -229.3824188379 0.364E-03 0.6664194060 0.0189271708 4036.1525
58 -229.3826595625 0.386E-03 0.6689124038 0.0189543129 4141.2104
61 -229.3825495451 0.376E-03 0.6682023762 0.0189386005 4213.0726
62 -229.3825701358 0.370E-03 0.6679130216 0.0189520568 4236.6137
63 -229.3826296613 0.369E-03 0.6682623554 0.0189615123 4319.3576
67 -229.3825754593 0.359E-03 0.6682883936 0.0189459575 4332.4039
68 -229.3824917560 0.364E-03 0.6675138478 0.0189379329 4414.1506
69 -229.3825423989 0.362E-03 0.6681696824 0.0189395063 4463.3848
71 -229.3825942142 0.354E-03 0.6689685918 0.0189402879 4543.3656
72 -229.3825710852 0.349E-03 0.6688032462 0.0189381957 4545.3798
73 -229.3824984457 0.344E-03 0.6682045395 0.0189289572 4558.8027
74 -229.3825331633 0.342E-03 0.6686598828 0.0189290747 4666.8433
75 -229.3825447126 0.337E-03 0.6686536512 0.0189337644 4694.6513
76 -229.3824772942 0.339E-03 0.6681256342 0.0189244161 4740.6487
77 -229.3824374003 0.337E-03 0.6677203759 0.0189219056 4760.3796
78 -229.3824523128 0.333E-03 0.6677379780 0.0189254829 4902.9356
80 -229.3823635449 0.331E-03 0.6670943645 0.0189111598 4908.4736
82 -229.3822864065 0.330E-03 0.6663930406 0.0189021347 4936.6237
84 -229.3822023438 0.332E-03 0.6657216466 0.0188921771 4976.6866
85 -229.3821990247 0.328E-03 0.6655803963 0.0188938553 5014.9015
86 -229.3822252325 0.325E-03 0.6656636125 0.0188988006 5085.9876
87 -229.3822551933 0.323E-03 0.6658685510 0.0189026629 5163.7376
89 -229.3822798780 0.326E-03 0.6659444229 0.0189068931 5173.1618
91 -229.3823179841 0.321E-03 0.6662747759 0.0189124881 5210.3915
92 -229.3822218288 0.310E-03 0.6655842734 0.0188940874 5246.3816
93 -229.3822454601 0.308E-03 0.6656511872 0.0188989473 5372.2000
96 -229.3822438207 0.301E-03 0.6654355632 0.0189017499 5389.6640
97 -229.3822664916 0.298E-03 0.6657499388 0.0189037479 5445.4747
98 -229.3822479259 0.296E-03 0.6654743783 0.0189035859 5458.4558
100 -229.3822497092 0.290E-03 0.6656214769 0.0189025525 5485.2086
103 -229.3823224223 0.278E-03 0.6658078019 0.0189180501 5551.3416
104 -229.3822883651 0.277E-03 0.6655331074 0.0189139695 5666.9313
105 -229.3822840230 0.275E-03 0.6653113719 0.0189171356 5669.8196
106 -229.3823044780 0.273E-03 0.6655881870 0.0189179108 5673.0895
107 -229.3823206851 0.271E-03 0.6656505953 0.0189222845 5708.8205
110 -229.3823317317 0.268E-03 0.6656780018 0.0189241405 5749.4084
111 -229.3823531830 0.266E-03 0.6657637919 0.0189284989 5800.3692
112 -229.3822737028 0.274E-03 0.6651296193 0.0189184019 5810.4412
113 -229.3822494127 0.273E-03 0.6647952837 0.0189175687 5869.4586
115 -229.3822575385 0.268E-03 0.6646930231 0.0189215748 5895.8035
116 -229.3822824169 0.267E-03 0.6649866908 0.0189231027 5921.9666
118 -229.3823015097 0.263E-03 0.6650840758 0.0189266097 5967.8226
120 -229.3823113704 0.260E-03 0.6652745648 0.0189264710 6018.8736
121 -229.3822802918 0.260E-03 0.6650131618 0.0189227131 6021.5240
122 -229.3823088470 0.259E-03 0.6652591029 0.0189259949 6044.2078
123 -229.3823626694 0.263E-03 0.6660439363 0.0189267788 6134.0832
124 -229.3823490834 0.261E-03 0.6660053475 0.0189234252 6171.8376
125 -229.3823740730 0.260E-03 0.6664209413 0.0189228230 6219.5514
126 -229.3823527920 0.259E-03 0.6663272466 0.0189189264 6268.0421
128 -229.3822985392 0.250E-03 0.6661983943 0.0189053175 6334.8756
131 -229.3823528754 0.248E-03 0.6667549959 0.0189093816 6388.4538
132 -229.3823492626 0.246E-03 0.6665523041 0.0189129997 6421.2066
134 -229.3824265106 0.249E-03 0.6671354081 0.0189243572 6428.3540
136 -229.3823897376 0.246E-03 0.6669346312 0.0189168889 6461.9788
137 -229.3823867128 0.245E-03 0.6668928024 0.0189160939 6534.6982
138 -229.3823644586 0.244E-03 0.6667014749 0.0189135381 6550.7936
139 -229.3823747457 0.242E-03 0.6667524210 0.0189156734 6566.2866
141 -229.3824604782 0.234E-03 0.6676599723 0.0189226251 6584.4738
142 -229.3824811477 0.233E-03 0.6676266516 0.0189290988 6650.7619
143 -229.3824954862 0.232E-03 0.6676641385 0.0189326803 6686.2927
144 -229.3825300324 0.233E-03 0.6678435884 0.0189394443 6698.3258
145 -229.3825322460 0.231E-03 0.6679186553 0.0189390841 6715.4854
146 -229.3825344446 0.229E-03 0.6679819802 0.0189380368 6727.7070
147 -229.3825208175 0.228E-03 0.6679447320 0.0189342564 6793.6716
148 -229.3825000657 0.228E-03 0.6677904480 0.0189310548 6821.7455
149 -229.3824855915 0.227E-03 0.6677215257 0.0189287649 6832.5985
151 -229.3825438862 0.219E-03 0.6685440417 0.0189261506 6836.6281
152 -229.3825406738 0.217E-03 0.6685147141 0.0189257614 6954.1805
154 -229.3826022772 0.219E-03 0.6691002484 0.0189333312 6988.9865
155 -229.3826256896 0.219E-03 0.6692696980 0.0189360987 7033.7265
156 -229.3826123488 0.218E-03 0.6690992012 0.0189353324 7087.9226
159 -229.3826465809 0.216E-03 0.6694017487 0.0189397172 7142.7713
160 -229.3826516109 0.215E-03 0.6695103562 0.0189388538 7168.4576
161 -229.3826578976 0.214E-03 0.6694817338 0.0189415213 7204.0533
163 -229.3826792152 0.211E-03 0.6697112715 0.0189420677 7244.7063
165 -229.3826987917 0.212E-03 0.6699096723 0.0189434212 7267.3928
167 -229.3826721277 0.210E-03 0.6697102722 0.0189393461 7282.0874
168 -229.3826533695 0.210E-03 0.6695939177 0.0189360122 7296.4054
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.222557 GB ] [ VIRT MEM : 13.066456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16555.775083 s ] [ CPU TIME: 1165492.512565 s ] <<<<< ..
* Number of generators 5242717
.. >>>>> [ RES MEM : 7.222557 GB ] [ VIRT MEM : 13.066456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16555.786869 s ] [ CPU TIME: 1165492.524273 s ] <<<<< ..
* Number of selectors 5242717
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8566967088583082
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.27498929
# PT2 -0.10766408 0.00020973
# rPT2 -0.10566324 0.00020583
#
# E+PT2 -229.38265337 0.00020973
# E+rPT2 -229.38065253 0.00020583
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.371055665245199E-003
E = -229.274989286655
Variance = 0.669593917669929
PT norm = 0.137608183619500
PT2 = -0.107664082868628
rPT2 = -0.105663242421149
E+PT2 = -229.382653369523 +/- 2.097305700912395E-004
E+rPT2 = -229.380652529076 +/- 2.058329154925058E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.954067471566
Vee = 238.588687789252
Vecp = 0.000000000000000E+000
T = 228.982160616870
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1066 -229.39897155
-0.1078 -229.37541730
-0.1091 -229.39858396
-0.1121 -229.41886501
-0.1242 -229.41150966
-0.1581 -229.40488627
-0.2092 -229.40434532
=========== ===================
* Number of unique beta determinants 1054188
* Number of unique alpha determinants 1096811
.. >>>>> [ RES MEM : 8.700363 GB ] [ VIRT MEM : 16.243931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17175.239030 s ] [ CPU TIME: 1208342.313274 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.14652450382710
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2749892869 0.003371 0.225E-03
2 -229.2761378602 0.003803 0.573E-05
3 -229.2761449788 0.003810 0.926E-06
4 -229.2761461798 0.003819 0.478E-07
5 -229.2761463177 0.003826 0.137E-07
6 -229.2761463466 0.003829 0.289E-08
7 -229.2761463523 0.003829 0.315E-09
8 -229.2761463533 0.003830 0.637E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.911366 GB ] [ VIRT MEM : 28.264938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22080.242919 s ] [ CPU TIME: 1547658.189598 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.692760 GB ] [ VIRT MEM : 16.231720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22081.132146 s ] [ CPU TIME: 1547665.015603 s ] <<<<< ..
* Energy of state 1 -229.2761463532549
* S^2 of state 1 0.3829526238742140E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.525425 GB ] [ VIRT MEM : 13.109577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22197.833093 s ] [ CPU TIME: 1549010.005091 s ] <<<<< ..
* Number of generators 10485407
.. >>>>> [ RES MEM : 7.525425 GB ] [ VIRT MEM : 13.109577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22197.856201 s ] [ CPU TIME: 1549011.664822 s ] <<<<< ..
* Number of selectors 10485407
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.2761463532549
.. >>>>> [ RES MEM : 8.580669 GB ] [ VIRT MEM : 14.167522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22204.820742 s ] [ CPU TIME: 1549366.299452 s ] <<<<< ..
* Number of generators 10485407
.. >>>>> [ RES MEM : 8.580669 GB ] [ VIRT MEM : 14.167522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22204.842838 s ] [ CPU TIME: 1549366.321436 s ] <<<<< ..
* Number of selectors 10485407
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 12026967
* Number of fragmented tasks 29495
* Number of threads for PT2 72
* Memory (Gb) 18.33211091492325
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3789484332 0.999E-03 0.6367567113 0.0180582898 936.5615
4 -229.3800131135 0.167E-02 0.6465898158 0.0182285466 1219.4072
5 -229.3793670939 0.144E-02 0.6377076206 0.0182415852 1400.4981
6 -229.3800425195 0.136E-02 0.6451175671 0.0182572924 1603.2030
7 -229.3813794416 0.180E-02 0.6525549923 0.0185130991 1817.7364
8 -229.3807370419 0.172E-02 0.6477743368 0.0184115954 1997.9918
9 -229.3808542653 0.152E-02 0.6476650031 0.0184412856 2225.7520
10 -229.3808729238 0.135E-02 0.6476590798 0.0184463141 2294.3539
11 -229.3808153045 0.122E-02 0.6441800182 0.0185202122 2380.6499
12 -229.3813264128 0.118E-02 0.6493488785 0.0185470678 2561.8179
13 -229.3813394025 0.108E-02 0.6498495747 0.0185279205 2782.7659
14 -229.3813352290 0.100E-02 0.6494621449 0.0185493897 2972.5989
15 -229.3811773680 0.945E-03 0.6495141836 0.0184928352 3079.2739
17 -229.3816472925 0.904E-03 0.6529877564 0.0185617230 3167.9722
18 -229.3819328186 0.860E-03 0.6547275007 0.0186361243 3422.3002
19 -229.3816273325 0.870E-03 0.6532615140 0.0185816745 3579.7729
20 -229.3817582555 0.835E-03 0.6545341298 0.0185892751 3738.8793
21 -229.3817226444 0.795E-03 0.6540284627 0.0185912770 3804.9960
22 -229.3818678400 0.771E-03 0.6551939384 0.0186050849 3959.8074
23 -229.3814581071 0.845E-03 0.6521863248 0.0185436281 4061.3203
24 -229.3815179950 0.835E-03 0.6527154772 0.0185470456 4143.2563
25 -229.3815267801 0.801E-03 0.6529350807 0.0185421431 4220.9999
27 -229.3814750782 0.775E-03 0.6527137301 0.0185295397 4424.6366
28 -229.3816091201 0.758E-03 0.6531267131 0.0185617239 4626.6133
29 -229.3817390400 0.743E-03 0.6540601633 0.0185757916 4758.7476
30 -229.3817223738 0.718E-03 0.6540873760 0.0185762224 4958.6741
31 -229.3816868884 0.695E-03 0.6543447994 0.0185573771 5041.8509
32 -229.3818548911 0.694E-03 0.6559472432 0.0185733674 5247.9070
33 -229.3820529329 0.665E-03 0.6570539167 0.0186126725 5358.7746
34 -229.3820343137 0.646E-03 0.6570215289 0.0186124416 5515.0099
35 -229.3820079387 0.627E-03 0.6568711097 0.0186096468 5637.8251
36 -229.3819944191 0.610E-03 0.6562367364 0.0186166902 5735.9889
37 -229.3818949751 0.601E-03 0.6555067373 0.0186000315 5785.7979
38 -229.3818800761 0.585E-03 0.6552764275 0.0186016454 5810.9080
39 -229.3820756468 0.587E-03 0.6563411761 0.0186347446 5982.8598
40 -229.3821896251 0.584E-03 0.6573180409 0.0186492219 5990.1530
41 -229.3823351921 0.588E-03 0.6587649198 0.0186622374 6159.5909
42 -229.3826239789 0.643E-03 0.6614799592 0.0186949766 6409.5894
43 -229.3826428566 0.628E-03 0.6614341175 0.0187030795 6551.3749
45 -229.3828030743 0.619E-03 0.6628565309 0.0187191663 6636.0641
47 -229.3829163771 0.595E-03 0.6633488840 0.0187445958 6840.0797
48 -229.3829318763 0.582E-03 0.6632937630 0.0187536076 6859.8661
49 -229.3828582636 0.575E-03 0.6625123580 0.0187485153 6955.3139
50 -229.3828766392 0.564E-03 0.6629079902 0.0187479450 7154.5219
51 -229.3828919042 0.553E-03 0.6632779001 0.0187446174 7174.5292
52 -229.3828388808 0.544E-03 0.6629743121 0.0187359836 7287.3660
53 -229.3827495601 0.541E-03 0.6623519813 0.0187209120 7319.2537
54 -229.3828500128 0.541E-03 0.6631708170 0.0187333485 7477.3733
55 -229.3828346949 0.520E-03 0.6632328622 0.0187259754 7568.3500
56 -229.3827653318 0.515E-03 0.6630151532 0.0187122017 7587.3757
58 -229.3827251178 0.500E-03 0.6629249775 0.0187031441 7676.2596
59 -229.3827571986 0.492E-03 0.6634415157 0.0187016409 7700.7584
60 -229.3827634430 0.484E-03 0.6632754592 0.0187073633 7798.2101
61 -229.3828826303 0.491E-03 0.6647070367 0.0187146951 7830.0589
62 -229.3828977184 0.483E-03 0.6646750284 0.0187189797 7916.7134
63 -229.3828967005 0.475E-03 0.6647716898 0.0187157478 8109.8990
68 -229.3829928342 0.443E-03 0.6657934285 0.0187246148 8281.3847
69 -229.3830555958 0.441E-03 0.6662591724 0.0187340008 8297.9653
70 -229.3830586252 0.434E-03 0.6662371667 0.0187351000 8369.0000
71 -229.3830751581 0.428E-03 0.6663461282 0.0187376849 8527.0981
74 -229.3831270052 0.415E-03 0.6667971970 0.0187411294 8646.2886
75 -229.3831184435 0.398E-03 0.6668420910 0.0187378481 8698.5905
76 -229.3831136635 0.393E-03 0.6667001600 0.0187382974 8794.9069
77 -229.3831031749 0.388E-03 0.6664090320 0.0187404682 8919.7729
78 -229.3831118526 0.383E-03 0.6663477893 0.0187436298 8961.0339
79 -229.3831219341 0.378E-03 0.6665138692 0.0187410939 9003.0429
80 -229.3831485190 0.375E-03 0.6665447361 0.0187492549 9168.5599
82 -229.3831828432 0.366E-03 0.6671845747 0.0187470475 9251.6332
83 -229.3831925165 0.362E-03 0.6671335507 0.0187514437 9270.6910
84 -229.3832430157 0.361E-03 0.6674821913 0.0187608083 9356.7489
85 -229.3832223232 0.357E-03 0.6673778673 0.0187570498 9387.5632
86 -229.3831521131 0.334E-03 0.6663951654 0.0187626831 9497.3570
87 -229.3831373608 0.331E-03 0.6660724247 0.0187644436 9587.9390
89 -229.3831781521 0.324E-03 0.6665663686 0.0187681479 9682.3927
91 -229.3830722891 0.326E-03 0.6655533583 0.0187586451 9864.5050
92 -229.3830758844 0.322E-03 0.6653975963 0.0187629848 9882.3447
93 -229.3830976905 0.320E-03 0.6654475983 0.0187679535 9994.4908
96 -229.3830587017 0.301E-03 0.6648634198 0.0187690269 10124.3503
97 -229.3830443907 0.298E-03 0.6649436790 0.0187622334 10203.1549
98 -229.3830309838 0.295E-03 0.6648112324 0.0187610127 10220.8659
101 -229.3831692158 0.308E-03 0.6663489203 0.0187723870 10357.5600
103 -229.3832327511 0.306E-03 0.6671993488 0.0187754761 10410.1054
104 -229.3832502518 0.304E-03 0.6675735697 0.0187753300 10560.3640
105 -229.3832329992 0.305E-03 0.6673308632 0.0187753529 10614.3150
106 -229.3832672035 0.304E-03 0.6676440397 0.0187785950 10641.7169
107 -229.3833119189 0.304E-03 0.6676347021 0.0187939804 10701.8630
109 -229.3832504752 0.302E-03 0.6673079719 0.0187802494 10748.9034
110 -229.3832368801 0.300E-03 0.6671888458 0.0187799554 10819.5862
111 -229.3832294527 0.297E-03 0.6672502160 0.0187766141 10900.3423
112 -229.3832275808 0.294E-03 0.6671286125 0.0187776293 10924.7437
113 -229.3832247649 0.292E-03 0.6670882786 0.0187772305 10982.9342
114 -229.3832491535 0.290E-03 0.6672087600 0.0187818950 10998.6182
115 -229.3831701371 0.298E-03 0.6665899088 0.0187713409 11141.5676
117 -229.3831193904 0.290E-03 0.6663430198 0.0187612750 11152.0095
119 -229.3831422054 0.286E-03 0.6665933496 0.0187641179 11225.1203
120 -229.3831239083 0.284E-03 0.6665207794 0.0187599507 11313.9041
122 -229.3830940503 0.280E-03 0.6664706561 0.0187525195 11379.2864
123 -229.3831013762 0.278E-03 0.6664846837 0.0187545738 11493.6161
124 -229.3831466178 0.280E-03 0.6667002765 0.0187633217 11593.0005
125 -229.3831540194 0.277E-03 0.6668832568 0.0187616987 11726.8390
126 -229.3831234342 0.277E-03 0.6666452232 0.0187580486 11809.1729
128 -229.3831070613 0.273E-03 0.6664471549 0.0187581789 11928.1013
131 -229.3831541273 0.288E-03 0.6663285654 0.0187718950 12037.7463
134 -229.3832345411 0.288E-03 0.6664579500 0.0187936760 12114.8727
135 -229.3832268653 0.286E-03 0.6663987380 0.0187923894 12140.0859
137 -229.3832266939 0.283E-03 0.6663112308 0.0187947085 12338.5518
138 -229.3832466500 0.281E-03 0.6664976826 0.0187960538 12383.3319
139 -229.3832094113 0.282E-03 0.6662368523 0.0187908080 12395.3169
141 -229.3831772985 0.271E-03 0.6661561782 0.0187822371 12443.1571
142 -229.3831718255 0.269E-03 0.6661252766 0.0187810811 12513.0760
143 -229.3831464887 0.268E-03 0.6659181972 0.0187780302 12565.5409
144 -229.3831491599 0.266E-03 0.6659947884 0.0187770439 12608.9311
145 -229.3831744167 0.266E-03 0.6661571511 0.0187811375 12686.8771
146 -229.3832098918 0.266E-03 0.6664173742 0.0187864991 12723.8854
147 -229.3831975476 0.265E-03 0.6665574557 0.0187815291 12807.0451
149 -229.3832266302 0.267E-03 0.6667063539 0.0187892238 12880.0989
150 -229.3832173832 0.265E-03 0.6666963439 0.0187869680 12963.5354
152 -229.3832219287 0.262E-03 0.6667221738 0.0187883059 13053.2219
153 -229.3832322074 0.260E-03 0.6668168548 0.0187890262 13064.3778
154 -229.3832157845 0.259E-03 0.6667011140 0.0187869926 13130.3570
155 -229.3832280837 0.258E-03 0.6668740595 0.0187862882 13244.5839
157 -229.3832059004 0.255E-03 0.6665452790 0.0187868208 13410.7659
159 -229.3832451197 0.254E-03 0.6668544332 0.0187927830 13441.6441
160 -229.3832282968 0.253E-03 0.6666781923 0.0187919219 13470.3285
161 -229.3832224096 0.251E-03 0.6665453617 0.0187922992 13514.1510
162 -229.3832606165 0.249E-03 0.6669411527 0.0187966419 13531.5110
163 -229.3832498597 0.248E-03 0.6668187949 0.0187956273 13687.9181
165 -229.3832356811 0.245E-03 0.6666962082 0.0187935442 13723.3740
168 -229.3832098577 0.241E-03 0.6667300346 0.0187872928 13852.4549
170 -229.3831978137 0.239E-03 0.6667324006 0.0187846606 13905.4407
171 -229.3831912891 0.238E-03 0.6667748467 0.0187819507 14023.6002
172 -229.3831775307 0.237E-03 0.6665727723 0.0187818504 14080.3086
173 -229.3832245298 0.240E-03 0.6667664405 0.0187924292 14103.4709
174 -229.3832176166 0.239E-03 0.6667268857 0.0187913309 14113.8260
175 -229.3831912812 0.239E-03 0.6665235417 0.0187877958 14206.7750
177 -229.3831565735 0.238E-03 0.6662235601 0.0187836378 14281.8636
179 -229.3831528636 0.235E-03 0.6663217437 0.0187798724 14318.1812
181 -229.3831725483 0.229E-03 0.6660582121 0.0187907232 14415.4479
182 -229.3831533316 0.229E-03 0.6658243059 0.0187899242 14502.7193
184 -229.3831548803 0.230E-03 0.6657036378 0.0187932785 14538.8950
186 -229.3831837424 0.228E-03 0.6659548987 0.0187960127 14604.9709
188 -229.3831680306 0.226E-03 0.6658609472 0.0187929372 14637.4957
190 -229.3831295576 0.219E-03 0.6652893739 0.0187926207 14742.5561
191 -229.3831303999 0.218E-03 0.6653873446 0.0187915582 14836.7734
193 -229.3831156241 0.216E-03 0.6651532479 0.0187916965 14842.5029
194 -229.3831146895 0.215E-03 0.6651026316 0.0187926091 14921.8660
196 -229.3830907107 0.214E-03 0.6650313875 0.0187863551 14935.1103
197 -229.3830927206 0.212E-03 0.6650516869 0.0187862200 14966.8375
198 -229.3830799284 0.212E-03 0.6649196985 0.0187850276 15060.6425
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.222240 GB ] [ VIRT MEM : 17.084007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37302.371792 s ] [ CPU TIME: 2614889.516756 s ] <<<<< ..
* Number of generators 10485407
.. >>>>> [ RES MEM : 11.222240 GB ] [ VIRT MEM : 17.084007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37302.393933 s ] [ CPU TIME: 2614889.538793 s ] <<<<< ..
* Number of selectors 10485407
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.27614635
# PT2 -0.10691636 0.00021018
# rPT2 -0.10494516 0.00020631
#
# E+PT2 -229.38306271 0.00021018
# E+rPT2 -229.38109152 0.00020631
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.829526238742140E-003
E = -229.276146353255
Variance = 0.664771952328663
PT norm = 0.137051299807862
PT2 = -0.106916355377843
rPT2 = -0.104945164190283
E+PT2 = -229.383062708633 +/- 2.101810726052865E-004
E+rPT2 = -229.381091517445 +/- 2.063060146064670E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.954954531113
Vee = 238.585935482151
Vecp = 0.000000000000000E+000
T = 228.984642916918
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1057 -229.44524846
-0.1066 -229.41882493
-0.1078 -229.39241196
-0.1091 -229.40297245
-0.1121 -229.41767143
-0.1242 -229.41165742
-0.1581 -229.40514385
=========== ===================
Wall time: 10:22:08
Reference in New Issue View Git Blame Copy Permalink