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benzene and furan
2020-10-26 21:58:41 +01:00
Date: 24/10/2020 12:23:30
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.1.114:41279
* mo_num 114
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022223 s ] [ CPU TIME: 1.206902 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037304 s ] [ CPU TIME: 1.959963 s ] <<<<< ..
* N_int 2
MO map initialized: 21487290
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048208 s ] [ CPU TIME: 2.505745 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050177 s ] [ CPU TIME: 2.604758 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063908 s ] [ CPU TIME: 3.285688 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067623 s ] [ CPU TIME: 3.510860 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072879 s ] [ CPU TIME: 3.817041 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077235 s ] [ CPU TIME: 4.063409 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020214 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081541 s ] [ CPU TIME: 4.329864 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020214 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082714 s ] [ CPU TIME: 4.404233 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021679 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202396 s ] [ CPU TIME: 11.137991 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021820 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210955 s ] [ CPU TIME: 11.669112 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021847 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215166 s ] [ CPU TIME: 11.930574 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021858 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.218166 s ] [ CPU TIME: 12.117601 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.736881 0.000000
C 6.000000 -0.638158 0.368441 0.000000
C 6.000000 -0.638158 -0.368441 0.000000
C 6.000000 0.000000 -0.736881 0.000000
C 6.000000 0.638158 -0.368441 0.000000
C 6.000000 0.638158 0.368441 0.000000
H 1.000000 -1.133348 0.654339 0.000000
H 1.000000 -1.133348 -0.654339 0.000000
H 1.000000 0.000000 -1.308677 0.000000
H 1.000000 1.133348 -0.654339 0.000000
H 1.000000 1.133348 0.654339 0.000000
H 1.000000 0.000000 1.308677 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 163.234077453613 MB
Number of AO integrals : 13834782
cpu time : 606.640856000000 s
wall time : 9.67533707618713 s ( x 62.6997128082555 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.179939 GB ] [ VIRT MEM : 5.309246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.793299 s ] [ CPU TIME: 611.490287 s ] <<<<< ..
Buffers : 51.06487 MB / core
5.833333 % in 5.47529196739197 s 239.675399780273 MB
Molecular integrals provided:
Size of MO map 238.153545379639 MB
Number of MO integrals: 12399421
cpu time : 459.527020000000 s
wall time : 7.97700095176697 s ( x 57.6064893032527 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.963825 GB ] [ VIRT MEM : 6.155640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.737784 s ] [ CPU TIME: 1070.742535 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.963825 GB ] [ VIRT MEM : 6.155640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.739599 s ] [ CPU TIME: 1070.868067 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.964569 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.751974 s ] [ CPU TIME: 1071.731832 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.964569 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.752747 s ] [ CPU TIME: 1071.786431 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.967587 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.760434 s ] [ CPU TIME: 1072.328494 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.967865 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.781490 s ] [ CPU TIME: 1073.778055 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.967865 GB ] [ VIRT MEM : 6.159550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.782260 s ] [ CPU TIME: 1073.832702 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.967865 GB ] [ VIRT MEM : 6.162537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.783550 s ] [ CPU TIME: 1073.917214 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.786202 s ] [ CPU TIME: 1074.101235 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.787054 s ] [ CPU TIME: 1074.161315 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.788979 s ] [ CPU TIME: 1074.296264 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.981236 GB ] [ VIRT MEM : 6.185997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.789735 s ] [ CPU TIME: 1074.349616 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.313694 GB ] [ VIRT MEM : 8.083466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.552442 s ] [ CPU TIME: 1120.333081 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.313946 GB ] [ VIRT MEM : 8.083466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.569986 s ] [ CPU TIME: 1120.847619 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.316864 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.609756 s ] [ CPU TIME: 1122.259319 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.316864 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.611298 s ] [ CPU TIME: 1122.366335 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.317562 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.631155 s ] [ CPU TIME: 1123.711040 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.317562 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.633460 s ] [ CPU TIME: 1123.870371 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.641543 s ] [ CPU TIME: 1124.432937 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.642309 s ] [ CPU TIME: 1124.486500 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.643465 s ] [ CPU TIME: 1124.566335 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.644569 s ] [ CPU TIME: 1124.642724 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.644927 s ] [ CPU TIME: 1124.668072 s ] <<<<< ..
* Nuclear repulsion energy 385.2770194060182
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.317730 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.646025 s ] [ CPU TIME: 1124.743899 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.322845 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.654381 s ] [ CPU TIME: 1125.324683 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.322845 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.655152 s ] [ CPU TIME: 1125.378896 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.322845 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.671332 s ] [ CPU TIME: 1126.493879 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.323746 GB ] [ VIRT MEM : 8.149685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.689400 s ] [ CPU TIME: 1127.768428 s ] <<<<< ..
* Energy of state 1 -216.8070221366482
* 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 : 2.323856 GB ] [ VIRT MEM : 8.152935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.735519 s ] [ CPU TIME: 1131.024369 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.152935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.736384 s ] [ CPU TIME: 1131.085567 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.159832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.738551 s ] [ CPU TIME: 1131.239115 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.159832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.739023 s ] [ CPU TIME: 1131.272939 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 2.323856 GB ] [ VIRT MEM : 8.159832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.739421 s ] [ CPU TIME: 1131.300589 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8070221366482
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.326042 GB ] [ VIRT MEM : 8.167572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.775317 s ] [ CPU TIME: 1133.185429 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.326061 GB ] [ VIRT MEM : 8.167572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.681341 s ] [ CPU TIME: 1146.543416 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.326061 GB ] [ VIRT MEM : 8.167572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.686768 s ] [ CPU TIME: 1146.912008 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 : 2.326099 GB ] [ VIRT MEM : 8.167580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.727730 s ] [ CPU TIME: 1149.811728 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3834801140201536E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.80702214
# PT2 -0.75894505 0.00000000
# rPT2 -0.63220275 0.00000000
#
# E+PT2 -217.56596718 0.00000000
# E+rPT2 -217.43922488 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -216.807022136648
Variance = 3.68741675394385
PT norm = 0.447746916161637
PT2 = -0.758945047137111
rPT2 = -0.632202746813902
E+PT2 = -217.565967183785 +/- 0.000000000000000E+000
E+rPT2 = -217.439224883462 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.326099 GB ] [ VIRT MEM : 8.167580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.729485 s ] [ CPU TIME: 1149.937648 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 = 385.277019406018
Ven = -1317.16762868308
Vee = 441.561003175292
Vecp = 0.000000000000000E+000
T = 273.522583965117
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.330292 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.748620 s ] [ CPU TIME: 1151.287630 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.330292 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.751978 s ] [ CPU TIME: 1151.518044 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.330292 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.755146 s ] [ CPU TIME: 1151.735829 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.330688 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.778561 s ] [ CPU TIME: 1153.372196 s ] <<<<< ..
* Energy of state 1 -216.8115185221154
* S^2 of state 1 0.3280487733987781E-02
* 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 : 2.330856 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.826426 s ] [ CPU TIME: 1156.761973 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.330856 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.826814 s ] [ CPU TIME: 1156.790720 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8115185221154
.. >>>>> [ RES MEM : 2.334377 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.833065 s ] [ CPU TIME: 1157.238874 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.334377 GB ] [ VIRT MEM : 8.214455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.833466 s ] [ CPU TIME: 1157.267682 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) 0.7062585465610028E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -217.5618997123 0.00 3.6716165064 0.1959295892 0.5381
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.337257 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.390377 s ] [ CPU TIME: 1173.582172 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.337257 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.390767 s ] [ CPU TIME: 1173.610119 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 0.7115183081566548E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.81151852
# PT2 -0.75038119 0.00000000
# rPT2 -0.62744596 0.00000000
#
# E+PT2 -217.56189971 0.00000000
# E+rPT2 -217.43896448 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 3.280487733987781E-003
E = -216.811518522115
Variance = 3.67161650644690
PT norm = 0.442639344374302
PT2 = -0.750381190231967
rPT2 = -0.627445960879171
E+PT2 = -217.561899712347 +/- 0.000000000000000E+000
E+rPT2 = -217.438964482995 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1317.13604666421
Vee = 441.526930278045
Vecp = 0.000000000000000E+000
T = 273.520578458036
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6322 -217.40461624
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.337273 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.430702 s ] [ CPU TIME: 1176.361271 s ] <<<<< ..
* Energy of state 1 -216.8162670400654
* S^2 of state 1 0.8297859230597036E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.481706 s ] [ CPU TIME: 1179.940249 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.482095 s ] [ CPU TIME: 1179.968391 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8162670400654
.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.485791 s ] [ CPU TIME: 1180.229769 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.337444 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.486178 s ] [ CPU TIME: 1180.257498 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) 0.7116737589240074E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -217.5566552439 0.00 3.6525771366 0.1909485713 0.5929
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.337650 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.099385 s ] [ CPU TIME: 1199.483113 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.337650 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.099758 s ] [ CPU TIME: 1199.511587 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 0.1465295164676987E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.81626704
# PT2 -0.74038820 0.00000000
# rPT2 -0.62167941 0.00000000
#
# E+PT2 -217.55665524 0.00000000
# E+rPT2 -217.43794645 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 8.297859230597036E-003
E = -216.816267040065
Variance = 3.65257713663556
PT norm = 0.436976625543271
PT2 = -0.740388203812544
rPT2 = -0.621679408895277
E+PT2 = -217.556655243878 +/- 0.000000000000000E+000
E+rPT2 = -217.437946448961 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1317.13667585976
Vee = 441.518682648217
Vecp = 0.000000000000000E+000
T = 273.524706765461
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6274 -217.32819442
-0.6322 -217.36132058
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.337692 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.256561 s ] [ CPU TIME: 1210.594975 s ] <<<<< ..
* Energy of state 1 -216.8245260874892
* S^2 of state 1 0.8604678927249223E-02
* 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 : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.304307 s ] [ CPU TIME: 1213.965043 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.304713 s ] [ CPU TIME: 1213.994332 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8245260874892
.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.308339 s ] [ CPU TIME: 1214.254285 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.337784 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.308733 s ] [ CPU TIME: 1214.282803 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) 0.7225041836500167E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -217.5506195640 0.00 3.6258216271 0.1836700982 0.6160
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.337967 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.941365 s ] [ CPU TIME: 1237.586125 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.337967 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.941758 s ] [ CPU TIME: 1237.613594 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 0.2774311701445381E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.82452609
# PT2 -0.72609348 0.00000000
# rPT2 -0.61342555 0.00000000
#
# E+PT2 -217.55061956 0.00000000
# E+rPT2 -217.43795163 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 8.604678927249223E-003
E = -216.824526087489
Variance = 3.62582162706736
PT norm = 0.428567495452285
PT2 = -0.726093476493003
rPT2 = -0.613425546208173
E+PT2 = -217.550619563982 +/- 0.000000000000000E+000
E+rPT2 = -217.437951633697 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1317.13796559742
Vee = 441.505392274269
Vecp = 0.000000000000000E+000
T = 273.531027829643
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6217 -217.43833696
-0.6274 -217.39655391
-0.6322 -217.39187589
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.338867 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.983494 s ] [ CPU TIME: 1240.425724 s ] <<<<< ..
* Energy of state 1 -216.8326302845546
* S^2 of state 1 0.8714893429389999E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 28
* Number of unique alpha determinants 28
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.037362 s ] [ CPU TIME: 1244.173336 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.037758 s ] [ CPU TIME: 1244.202065 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8326302845546
.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.041750 s ] [ CPU TIME: 1244.484495 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.338913 GB ] [ VIRT MEM : 8.216721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.042135 s ] [ CPU TIME: 1244.512218 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) 0.7441650331020355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -217.5458459164 0.00 3.5920309319 0.1784711415 0.7992
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.339447 GB ] [ VIRT MEM : 8.216866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.858945 s ] [ CPU TIME: 1283.464202 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.339447 GB ] [ VIRT MEM : 8.216866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.859324 s ] [ CPU TIME: 1283.487310 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 0.4059551121097969E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.83263028
# PT2 -0.71321563 0.00000000
# rPT2 -0.60520416 0.00000000
#
# E+PT2 -217.54584592 0.00000000
# E+rPT2 -217.43783444 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.714893429389999E-003
E = -216.832630284555
Variance = 3.59203093187792
PT norm = 0.422458449414656
PT2 = -0.713215631807318
rPT2 = -0.605204155369053
E+PT2 = -217.545845916362 +/- 0.000000000000000E+000
E+rPT2 = -217.437834439924 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1317.12373052602
Vee = 441.480470241993
Vecp = 0.000000000000000E+000
T = 273.533610593457
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6134 -217.42920741
-0.6217 -217.43374332
-0.6274 -217.41202238
-0.6322 -217.40559235
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.339909 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.901392 s ] [ CPU TIME: 1286.208399 s ] <<<<< ..
* Energy of state 1 -216.8418267624046
* S^2 of state 1 0.4849839632452892E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 40
* Number of unique alpha determinants 41
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.950067 s ] [ CPU TIME: 1289.568896 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.950490 s ] [ CPU TIME: 1289.598952 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8418267624046
.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.954263 s ] [ CPU TIME: 1289.865818 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.340092 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.954655 s ] [ CPU TIME: 1289.893618 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) 0.7874867320060730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
73 -217.5319568354 0.638E-02 3.5834168369 0.1682058800 1.2643
79 -217.5405977777 0.00 3.5531100253 0.1729105421 1.3104
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.340916 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.281984 s ] [ CPU TIME: 1365.079162 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.340916 GB ] [ VIRT MEM : 8.228748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.282381 s ] [ CPU TIME: 1365.106869 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 0.5519613128111774E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.84182676
# PT2 -0.69877102 0.00000000
# rPT2 -0.59575815 0.00000000
#
# E+PT2 -217.54059778 0.00000000
# E+rPT2 -217.43758491 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 4.849839632452892E-003
E = -216.841826762405
Variance = 3.55311002525041
PT norm = 0.415825134088933
PT2 = -0.698771015287856
rPT2 = -0.595758150500452
E+PT2 = -217.540597777692 +/- 0.000000000000000E+000
E+rPT2 = -217.437584912905 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1317.09803722782
Vee = 441.444360710227
Vecp = 0.000000000000000E+000
T = 273.534830349167
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6052 -217.42184728
-0.6134 -217.42515220
-0.6217 -217.42920126
-0.6274 -217.41707439
-0.6322 -217.41193006
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.342609 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.335045 s ] [ CPU TIME: 1368.639072 s ] <<<<< ..
* Energy of state 1 -216.8541753853227
* S^2 of state 1 0.8613960399410567E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 76
* Number of unique alpha determinants 77
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.384950 s ] [ CPU TIME: 1372.018289 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.385330 s ] [ CPU TIME: 1372.045210 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8541753853227
.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.389409 s ] [ CPU TIME: 1372.329139 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.342663 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.389786 s ] [ CPU TIME: 1372.355983 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) 0.8741301298141480E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4064392112 0.150 3.6039274323 0.1196592579 1.1560
158 -217.5336028107 0.00 3.4964727103 0.1660914047 2.1437
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.343170 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.550878 s ] [ CPU TIME: 1507.641356 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.343170 GB ] [ VIRT MEM : 8.228817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.551258 s ] [ CPU TIME: 1507.666543 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 0.7486937347566337E-01
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.85417539
# PT2 -0.67942743 0.00000000
# rPT2 -0.58265366 0.00000000
#
# E+PT2 -217.53360281 0.00000000
# E+rPT2 -217.43682905 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 8.613960399410567E-003
E = -216.854175385323
Variance = 3.49647271030952
PT norm = 0.407543132376880
PT2 = -0.679427425397182
rPT2 = -0.582653660451487
E+PT2 = -217.533602810720 +/- 0.000000000000000E+000
E+rPT2 = -217.436829045774 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1317.06134114434
Vee = 441.395947251961
Vecp = 0.000000000000000E+000
T = 273.534199101042
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5958 -217.40322158
-0.6052 -217.41042404
-0.6134 -217.41555899
-0.6217 -217.42045771
-0.6274 -217.41487695
-0.6322 -217.41193799
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.351833 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.648463 s ] [ CPU TIME: 1514.327383 s ] <<<<< ..
* Energy of state 1 -216.8738209857599
* S^2 of state 1 0.1306901075506013E-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 : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.706246 s ] [ CPU TIME: 1518.261474 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.706643 s ] [ CPU TIME: 1518.289945 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8738209857599
.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.711089 s ] [ CPU TIME: 1518.604546 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.351990 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.711481 s ] [ CPU TIME: 1518.632532 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) 0.1047416925430298E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.3988658444 0.147 3.3908763009 0.1131183989 1.3641
200 -217.5235789819 0.277E-02 3.4130696129 0.1560332978 2.3717
287 -217.5237064133 0.206E-02 3.4093694109 0.1561845351 3.3794
316 -217.5239577137 0.00 3.4029415833 0.1564747178 3.6600
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.352421 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.389696 s ] [ CPU TIME: 1762.128064 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.352421 GB ] [ VIRT MEM : 8.228977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.390078 s ] [ CPU TIME: 1762.152927 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 0.1062035529303353
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.87382099
# PT2 -0.65013673 0.00000000
# rPT2 -0.56217116 0.00000000
#
# E+PT2 -217.52395771 0.00000000
# E+rPT2 -217.43599214 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.306901075506013E-002
E = -216.873820985760
Variance = 3.40294158326100
PT norm = 0.395568853409494
PT2 = -0.650136727937035
rPT2 = -0.562171155095138
E+PT2 = -217.523957713697 +/- 0.000000000000000E+000
E+rPT2 = -217.435992140855 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1317.01738996575
Vee = 441.332189964928
Vecp = 0.000000000000000E+000
T = 273.534359609039
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5827 -217.41302211
-0.5958 -217.40962257
-0.6052 -217.41105684
-0.6134 -217.41339218
-0.6217 -217.41640862
-0.6274 -217.41383165
-0.6322 -217.41219165
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.366764 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.628541 s ] [ CPU TIME: 1778.647040 s ] <<<<< ..
* Energy of state 1 -216.9011890245629
* S^2 of state 1 0.1895436993173278E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 209
* Number of unique alpha determinants 210
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.691033 s ] [ CPU TIME: 1782.750263 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.691437 s ] [ CPU TIME: 1782.779086 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.9011890245629
.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.695462 s ] [ CPU TIME: 1783.063346 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.366768 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.695845 s ] [ CPU TIME: 1783.090892 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) 0.1393990516662598E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.3764657866 0.157 3.3064550647 0.1007902797 1.9091
216 -217.5089787835 0.236E-02 3.2686162476 0.1425665007 3.0806
342 -217.5087154000 0.178E-02 3.2696143799 0.1424452712 4.0827
448 -217.5090739925 0.143E-02 3.2725697778 0.1424527842 5.0907
560 -217.5089614065 0.125E-02 3.2699066323 0.1424966766 6.1069
630 -217.5112980939 0.00 3.2751625551 0.1431478169 6.6910
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.367649 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.403246 s ] [ CPU TIME: 2250.188109 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.367649 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.403640 s ] [ CPU TIME: 2250.212208 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 0.1499767485229065
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.90118902
# PT2 -0.61010907 0.00000000
# rPT2 -0.53370969 0.00000000
#
# E+PT2 -217.51129809 0.00000000
# E+rPT2 -217.43489872 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.895436993173278E-002
E = -216.901189024563
Variance = 3.27516255514138
PT norm = 0.378348803250962
PT2 = -0.610109069325089
rPT2 = -0.533709692039782
E+PT2 = -217.511298093888 +/- 0.000000000000000E+000
E+rPT2 = -217.434898716603 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.95038897463
Vee = 441.238266111461
Vecp = 0.000000000000000E+000
T = 273.533914432591
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5622 -217.41439481
-0.5827 -217.41387556
-0.5958 -217.41216949
-0.6052 -217.41240827
-0.6134 -217.41340876
-0.6217 -217.41503856
-0.6274 -217.41372587
=========== ===================
* Number of unique alpha determinants 384
* Number of unique beta determinants 384
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.451375 s ] [ CPU TIME: 2253.353383 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.452380 s ] [ CPU TIME: 2253.424818 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.453763 s ] [ CPU TIME: 2253.522973 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.454595 s ] [ CPU TIME: 2253.582351 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.368320 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.454960 s ] [ CPU TIME: 2253.608869 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) 0.2956513315439224E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -216.9014139812 0.018983 0.107E-01
2 -216.9382679730 0.024840 0.549E-03
3 -216.9384213248 0.024211 0.158E-04
4 -216.9384322407 0.024517 0.297E-07
5 -216.9384323125 0.024517 0.430E-09
6 -216.9384323135 0.024518 0.501E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.368782 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.475266 s ] [ CPU TIME: 2255.064805 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.368782 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.475681 s ] [ CPU TIME: 2255.094855 s ] <<<<< ..
* Energy of state 1 -216.9384323135060
* S^2 of state 1 0.2451804792663623E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.554503 s ] [ CPU TIME: 2260.046101 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.554892 s ] [ CPU TIME: 2260.074575 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 31
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.9384323135060
.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.568095 s ] [ CPU TIME: 2261.017939 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.368977 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.568497 s ] [ CPU TIME: 2261.046738 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 31
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2087227106094360E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4980038100 0.970E-03 3.1043727047 0.1270306944 2.8988
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.370243 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.196038 s ] [ CPU TIME: 2501.661404 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.370243 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.196425 s ] [ CPU TIME: 2501.686548 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 31
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2092429099597990
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.93843231
# PT2 -0.55973051 0.00021532
# rPT2 -0.49661673 0.00019104
#
# E+PT2 -217.49816283 0.00021532
# E+rPT2 -217.43504904 0.00019104
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.451804792663623E-002
E = -216.938432313506
Variance = 3.10351454120838
PT norm = 0.356493362362192
PT2 = -0.559730513834018
rPT2 = -0.496616726907861
E+PT2 = -217.498162827340 +/- 2.153218502760198E-004
E+rPT2 = -217.435049040414 +/- 1.910427069329496E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.88898128718
Vee = 441.135190039398
Vecp = 0.000000000000000E+000
T = 273.538339528259
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5337 -217.43706164
-0.5622 -217.42815983
-0.5827 -217.42422646
-0.5958 -217.42148795
-0.6052 -217.42037372
-0.6134 -217.42005905
-0.6217 -217.42033261
=========== ===================
* Number of unique alpha determinants 683
* Number of unique beta determinants 684
.. >>>>> [ RES MEM : 2.370670 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.251483 s ] [ CPU TIME: 2505.223808 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) 0.5540300160646439E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -216.9385192374 0.024574 0.139E-01
2 -216.9867721266 0.028339 0.833E-03
3 -216.9870368794 0.027325 0.142E-04
4 -216.9870526730 0.027534 0.389E-07
5 -216.9870527791 0.027535 0.365E-09
6 -216.9870527801 0.027535 0.403E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.371201 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.283775 s ] [ CPU TIME: 2507.399478 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.371201 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.284160 s ] [ CPU TIME: 2507.425861 s ] <<<<< ..
* Energy of state 1 -216.9870527800730
* S^2 of state 1 0.2753470428255527E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.382090 s ] [ CPU TIME: 2512.814658 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.382488 s ] [ CPU TIME: 2512.842631 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 42
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.9870527800730
.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.395562 s ] [ CPU TIME: 2513.751362 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.371372 GB ] [ VIRT MEM : 8.356674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.395944 s ] [ CPU TIME: 2513.778476 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 42
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3473554253578186E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4858535231 0.431E-03 2.8892787093 0.1081976868 5.0778
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.373146 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.203265 s ] [ CPU TIME: 2909.158686 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.373146 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.203689 s ] [ CPU TIME: 2909.186436 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 42
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2858691163037426
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.98705278
# PT2 -0.49832578 0.00010825
# rPT2 -0.44973533 0.00009769
#
# E+PT2 -217.48537856 0.00010825
# E+rPT2 -217.43678811 0.00009769
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 2.753470428255527E-002
E = -216.987052780073
Variance = 2.88849178691889
PT norm = 0.328697896262634
PT2 = -0.498325777018381
rPT2 = -0.449735333991193
E+PT2 = -217.485378557091 +/- 1.082461004007243E-004
E+rPT2 = -217.436788114064 +/- 9.769130629413183E-005
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.81415255350
Vee = 441.004071844889
Vecp = 0.000000000000000E+000
T = 273.546008522522
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4966 -217.45347113
-0.5337 -217.44698992
-0.5622 -217.44004214
-0.5827 -217.43565117
-0.5958 -217.43256166
-0.6052 -217.43078212
-0.6134 -217.42972431
=========== ===================
* Number of unique alpha determinants 1175
* Number of unique beta determinants 1172
.. >>>>> [ RES MEM : 2.373241 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.266308 s ] [ CPU TIME: 2913.290670 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) 0.1038587093353271E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -216.9870728068 0.027530 0.160E-01
2 -217.0484836782 0.029471 0.789E-03
3 -217.0488280885 0.028424 0.223E-04
4 -217.0488558412 0.028596 0.103E-06
5 -217.0488561394 0.028589 0.163E-08
6 -217.0488561444 0.028588 0.271E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.373489 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.399642 s ] [ CPU TIME: 2922.606089 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.373489 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.400038 s ] [ CPU TIME: 2922.634582 s ] <<<<< ..
* Energy of state 1 -217.0488561443548
* S^2 of state 1 0.2858780247515587E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.552582 s ] [ CPU TIME: 2930.556973 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.552980 s ] [ CPU TIME: 2930.585532 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 54
* pt2_n_tasks_max 1
* PT2 Energy denominator -217.0488561443548
.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.565705 s ] [ CPU TIME: 2931.483285 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.373528 GB ] [ VIRT MEM : 8.356693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.566095 s ] [ CPU TIME: 2931.511260 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 54
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6246178746223450E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4753221726 0.308E-03 2.6073527385 0.0876349325 9.6152
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.411983 GB ] [ VIRT MEM : 8.384190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.292196 s ] [ CPU TIME: 3690.419625 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.411983 GB ] [ VIRT MEM : 8.384190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.292601 s ] [ CPU TIME: 3690.448670 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 54
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3817221601442692
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.04885614
# PT2 -0.42601363 0.00014459
# rPT2 -0.39170010 0.00013294
#
# E+PT2 -217.47486978 0.00014459
# E+rPT2 -217.44055624 0.00013294
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 2.858780247515587E-002
E = -217.048856144355
Variance = 2.60209307778757
PT norm = 0.295975579871924
PT2 = -0.426013632366198
rPT2 = -0.391700098959218
E+PT2 = -217.474869776721 +/- 1.445860306388230E-004
E+rPT2 = -217.440556243314 +/- 1.329402587301830E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.62929890645
Vee = 440.777906314026
Vecp = 0.000000000000000E+000
T = 273.525517042047
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4497 -217.46598867
-0.4966 -217.46109312
-0.5337 -217.45594429
-0.5622 -217.45052452
-0.5827 -217.44653268
-0.5958 -217.44357732
-0.6052 -217.44162389
=========== ===================
* Number of unique alpha determinants 2132
* Number of unique beta determinants 2134
.. >>>>> [ RES MEM : 2.412357 GB ] [ VIRT MEM : 8.384190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.366463 s ] [ CPU TIME: 3695.629442 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) 0.2000906690955162E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.0488779539 0.028584 0.174E-01
2 -217.1206350874 0.029046 0.824E-03
3 -217.1210720092 0.028028 0.238E-04
4 -217.1211064114 0.028136 0.130E-06
5 -217.1211067854 0.028118 0.179E-08
6 -217.1211067904 0.028117 0.212E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.421898 GB ] [ VIRT MEM : 8.393368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.477199 s ] [ CPU TIME: 3703.472196 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.419830 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.477913 s ] [ CPU TIME: 3703.523220 s ] <<<<< ..
* Energy of state 1 -217.1211067903513
* S^2 of state 1 0.2811721999566067E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.421494 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.741369 s ] [ CPU TIME: 3716.328751 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.421494 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.741789 s ] [ CPU TIME: 3716.358728 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 66
* pt2_n_tasks_max 2
* PT2 Energy denominator -217.1211067903513
.. >>>>> [ RES MEM : 2.423977 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.760878 s ] [ CPU TIME: 3717.691372 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.423977 GB ] [ VIRT MEM : 8.388779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.761597 s ] [ CPU TIME: 3717.741827 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 66
* pt2_n_tasks_max 2
* Number of tasks 10753
* Number of fragmented tasks 513
* Number of threads for PT2 72
* Memory (Gb) 0.1179506957530975
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4685740986 0.510E-03 2.2681130328 0.0669395966 9.4119
13 -217.4681411040 0.197E-03 2.2689222267 0.0668014698 10.8540
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.539722 GB ] [ VIRT MEM : 8.497826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.563903 s ] [ CPU TIME: 4557.253229 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.539722 GB ] [ VIRT MEM : 8.497826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.564311 s ] [ CPU TIME: 4557.283097 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 66
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4912268447086190
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.12110679
# PT2 -0.34703431 0.00019687
# rPT2 -0.32530356 0.00018455
#
# E+PT2 -217.46814110 0.00019687
# E+rPT2 -217.44641035 0.00018455
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 2.811721999566067E-002
E = -217.121106790351
Variance = 2.26892222665863
PT norm = 0.258459802999611
PT2 = -0.347034313657035
rPT2 = -0.325303557870952
E+PT2 = -217.468141104008 +/- 1.968732937640244E-004
E+rPT2 = -217.446410348222 +/- 1.845453904437324E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.39896367162
Vee = 440.501917617633
Vecp = 0.000000000000000E+000
T = 273.498919857612
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3917 -217.47509198
-0.4497 -217.47142659
-0.4966 -217.46756757
-0.5337 -217.46353260
-0.5622 -217.45933083
-0.5827 -217.45597997
-0.5958 -217.45339165
=========== ===================
* Number of unique alpha determinants 3732
* Number of unique beta determinants 3733
.. >>>>> [ RES MEM : 2.543686 GB ] [ VIRT MEM : 8.497826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.677340 s ] [ CPU TIME: 4565.348599 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) 0.3831308335065842E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.1211162726 0.028107 0.173E-01
2 -217.1986170708 0.025989 0.760E-03
3 -217.1990792252 0.025077 0.218E-04
4 -217.1991170496 0.025117 0.167E-06
5 -217.1991175052 0.025102 0.319E-08
6 -217.1991175139 0.025100 0.588E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.560848 GB ] [ VIRT MEM : 8.517071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.987287 s ] [ CPU TIME: 4587.608851 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.545303 GB ] [ VIRT MEM : 8.493919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.989608 s ] [ CPU TIME: 4587.775874 s ] <<<<< ..
* Energy of state 1 -217.1991175139440
* S^2 of state 1 0.2510007208457988E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.547955 GB ] [ VIRT MEM : 8.490013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.358702 s ] [ CPU TIME: 4605.727019 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.547955 GB ] [ VIRT MEM : 8.490013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.359146 s ] [ CPU TIME: 4605.759303 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 78
* pt2_n_tasks_max 3
* PT2 Energy denominator -217.1991175139440
.. >>>>> [ RES MEM : 2.552284 GB ] [ VIRT MEM : 8.491245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.374497 s ] [ CPU TIME: 4606.859757 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.552284 GB ] [ VIRT MEM : 8.491245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.374920 s ] [ CPU TIME: 4606.890599 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 78
* pt2_n_tasks_max 3
* Number of tasks 22068
* Number of fragmented tasks 794
* Number of threads for PT2 72
* Memory (Gb) 0.2288913786411285
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4651643247 0.168E-02 1.8773758448 0.0474851119 12.9549
12 -217.4651260085 0.509E-03 1.8749772559 0.0475452972 14.6156
14 -217.4651419964 0.432E-03 1.8750650877 0.0475470939 16.2626
15 -217.4652501509 0.417E-03 1.8760850046 0.0475634224 17.3158
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.731522 GB ] [ VIRT MEM : 8.652843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.778307 s ] [ CPU TIME: 5847.848802 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.731522 GB ] [ VIRT MEM : 8.652843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.778747 s ] [ CPU TIME: 5847.880544 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 78
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6068470231211426
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.19911751
# PT2 -0.26610620 0.00037953
# rPT2 -0.25402360 0.00036230
#
# E+PT2 -217.46522372 0.00037953
# E+rPT2 -217.45314111 0.00036230
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.510007208457988E-002
E = -217.199117513944
Variance = 1.87567514932135
PT norm = 0.218093765957724
PT2 = -0.266106203661963
rPT2 = -0.254023598930985
E+PT2 = -217.465223717606 +/- 3.795322146001825E-004
E+rPT2 = -217.453141112875 +/- 3.622994794418842E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.30710415452
Vee = 440.327308985970
Vecp = 0.000000000000000E+000
T = 273.503658248593
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3253 -217.47712784
-0.3917 -217.47630140
-0.4497 -217.47417321
-0.4966 -217.47153310
-0.5337 -217.46861411
-0.5622 -217.46550934
-0.5827 -217.46289195
=========== ===================
* Number of unique alpha determinants 6638
* Number of unique beta determinants 6639
.. >>>>> [ RES MEM : 2.734249 GB ] [ VIRT MEM : 8.652843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.980117 s ] [ CPU TIME: 5862.196602 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) 0.7405850291252136E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.1991250788 0.025107 0.163E-01
2 -217.2774054254 0.020110 0.693E-03
3 -217.2779017695 0.019454 0.290E-04
4 -217.2779493472 0.019477 0.369E-06
5 -217.2779502687 0.019469 0.113E-07
6 -217.2779502902 0.019468 0.208E-09
7 -217.2779502907 0.019468 0.380E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.768177 GB ] [ VIRT MEM : 8.696850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.988469 s ] [ CPU TIME: 5934.600112 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.753513 GB ] [ VIRT MEM : 8.669010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.991012 s ] [ CPU TIME: 5934.783055 s ] <<<<< ..
* Energy of state 1 -217.2779502906869
* S^2 of state 1 0.1946839888826720E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.741386 GB ] [ VIRT MEM : 8.654278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.564129 s ] [ CPU TIME: 5961.366683 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.741386 GB ] [ VIRT MEM : 8.654278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.564587 s ] [ CPU TIME: 5961.399855 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 88
* pt2_n_tasks_max 5
* PT2 Energy denominator -217.2779502906869
.. >>>>> [ RES MEM : 2.746609 GB ] [ VIRT MEM : 8.659184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.584604 s ] [ CPU TIME: 5962.836352 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.746609 GB ] [ VIRT MEM : 8.659184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.585081 s ] [ CPU TIME: 5962.870883 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 88
* pt2_n_tasks_max 5
* Number of tasks 57854
* Number of fragmented tasks 13321
* Number of threads for PT2 72
* Memory (Gb) 0.4507723271846771
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4686598389 0.141E-02 1.4815851124 0.0307963224 15.0364
8 -217.4685025500 0.467E-03 1.4746398627 0.0308723290 16.9829
9 -217.4682691569 0.476E-03 1.4721167897 0.0308435492 18.0996
11 -217.4681797840 0.500E-03 1.4703646126 0.0308389997 19.7198
12 -217.4685312746 0.580E-03 1.4749304370 0.0308591026 20.7548
13 -217.4684852431 0.535E-03 1.4748244090 0.0308522610 22.2177
14 -217.4684562931 0.495E-03 1.4739339276 0.0308564774 23.4912
15 -217.4683985834 0.464E-03 1.4721124361 0.0308683818 25.2998
18 -217.4681320328 0.419E-03 1.4699687571 0.0308277295 27.7275
19 -217.4681286527 0.396E-03 1.4706582826 0.0308126649 28.8502
20 -217.4680881216 0.382E-03 1.4700079970 0.0308104211 30.3792
22 -217.4679998258 0.352E-03 1.4693643503 0.0308014874 32.0619
23 -217.4680470640 0.339E-03 1.4709077309 0.0307909546 33.4268
24 -217.4681307197 0.335E-03 1.4724702859 0.0307871974 35.0572
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.048164 GB ] [ VIRT MEM : 8.895924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.688066 s ] [ CPU TIME: 8678.348604 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 3.048164 GB ] [ VIRT MEM : 8.895924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.688562 s ] [ CPU TIME: 8678.384444 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 88
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7185925775943726
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.27795029
# PT2 -0.19009536 0.00033280
# rPT2 -0.18441977 0.00032287
#
# E+PT2 -217.46804566 0.00033280
# E+rPT2 -217.46237006 0.00032287
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.946839888826720E-002
E = -217.277950290687
Variance = 1.47190185756607
PT norm = 0.175429224751770
PT2 = -0.190095364696401
rPT2 = -0.184419770124450
E+PT2 = -217.468045655383 +/- 3.328032729445333E-004
E+rPT2 = -217.462370060811 +/- 3.228669104642161E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.00584241464
Vee = 440.020824830617
Vecp = 0.000000000000000E+000
T = 273.430047887319
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2540 -217.48682275
-0.3253 -217.48279438
-0.3917 -217.48071782
-0.4497 -217.47859655
-0.4966 -217.47634627
-0.5337 -217.47398121
-0.5622 -217.47152532
=========== ===================
* Number of unique alpha determinants 12503
* Number of unique beta determinants 12503
.. >>>>> [ RES MEM : 3.056496 GB ] [ VIRT MEM : 8.903744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.241449 s ] [ CPU TIME: 8718.021084 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) 0.1457029581069946
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.2779540341 0.019466 0.129E-01
2 -217.3463966129 0.011818 0.487E-03
3 -217.3468081863 0.011418 0.281E-04
4 -217.3468536681 0.011412 0.369E-06
5 -217.3468546366 0.011411 0.719E-08
6 -217.3468546554 0.011410 0.157E-09
7 -217.3468546558 0.011410 0.312E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.123318 GB ] [ VIRT MEM : 8.997585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.629527 s ] [ CPU TIME: 8961.355536 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.094101 GB ] [ VIRT MEM : 8.941914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.633817 s ] [ CPU TIME: 8961.664070 s ] <<<<< ..
* Energy of state 1 -217.3468546558408
* S^2 of state 1 0.1140992028729377E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.066002 GB ] [ VIRT MEM : 8.906719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.628551 s ] [ CPU TIME: 9004.688772 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.066002 GB ] [ VIRT MEM : 8.906719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.629137 s ] [ CPU TIME: 9004.731306 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 96
* pt2_n_tasks_max 9
* PT2 Energy denominator -217.3468546558408
.. >>>>> [ RES MEM : 3.077847 GB ] [ VIRT MEM : 8.916508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.657552 s ] [ CPU TIME: 9006.771031 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.077847 GB ] [ VIRT MEM : 8.916508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.658122 s ] [ CPU TIME: 9006.812453 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 96
* pt2_n_tasks_max 9
* Number of tasks 132164
* Number of fragmented tasks 20577
* Number of threads for PT2 72
* Memory (Gb) 0.8945338666439057
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4714506168 0.124E-02 1.0624122298 0.0178902082 16.9409
5 -217.4727005321 0.112E-02 1.0794364992 0.0180276396 20.2804
6 -217.4731401845 0.101E-02 1.0861054731 0.0180667056 23.4156
7 -217.4733990660 0.863E-03 1.0875493391 0.0181170622 27.9266
8 -217.4736056837 0.773E-03 1.0880968111 0.0181570935 29.6251
10 -217.4740737556 0.711E-03 1.0909064667 0.0182317777 31.7204
11 -217.4742740243 0.673E-03 1.0933439318 0.0182537374 33.3026
12 -217.4739787393 0.683E-03 1.0905163751 0.0182185799 36.0590
13 -217.4737288448 0.677E-03 1.0879161946 0.0181886959 37.4737
14 -217.4736968019 0.627E-03 1.0874055293 0.0181842205 42.3439
16 -217.4738466833 0.555E-03 1.0884300946 0.0182083496 47.9525
20 -217.4737249742 0.474E-03 1.0881643126 0.0181711418 51.5827
21 -217.4737125539 0.451E-03 1.0883367561 0.0181626960 54.9675
24 -217.4737785827 0.404E-03 1.0894766622 0.0181636392 58.0334
25 -217.4738088122 0.388E-03 1.0903318726 0.0181570595 62.3025
27 -217.4736954426 0.367E-03 1.0892441063 0.0181444775 63.8724
28 -217.4737366538 0.362E-03 1.0895658264 0.0181501747 65.5382
29 -217.4737238616 0.350E-03 1.0893224743 0.0181511769 67.0298
30 -217.4737127414 0.338E-03 1.0896184287 0.0181476993 70.0408
31 -217.4736867718 0.328E-03 1.0893561233 0.0181440627 71.4606
32 -217.4737049112 0.318E-03 1.0892386913 0.0181500717 78.5707
35 -217.4735247901 0.318E-03 1.0875026912 0.0181266341 79.8761
37 -217.4734961226 0.303E-03 1.0868369928 0.0181331071 81.9655
38 -217.4734585143 0.298E-03 1.0866943608 0.0181244051 83.0403
39 -217.4734200125 0.292E-03 1.0864662827 0.0181195631 84.6309
40 -217.4733928062 0.265E-03 1.0861446856 0.0181176228 86.8314
41 -217.4734000025 0.259E-03 1.0863165261 0.0181173997 89.1286
42 -217.4733960877 0.252E-03 1.0864442484 0.0181151259 90.8471
43 -217.4733525316 0.250E-03 1.0858191856 0.0181123739 93.9394
45 -217.4733786704 0.242E-03 1.0862940859 0.0181135931 95.2730
46 -217.4733798421 0.237E-03 1.0864802240 0.0181121798 96.3558
47 -217.4733685224 0.232E-03 1.0862074824 0.0181129886 100.9040
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.836010 GB ] [ VIRT MEM : 9.575928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.932030 s ] [ CPU TIME: 16234.270456 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.836010 GB ] [ VIRT MEM : 9.575928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.932610 s ] [ CPU TIME: 16234.311897 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 96
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8128837342905598
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.34685466
# PT2 -0.12651387 0.00023194
# rPT2 -0.12426309 0.00022781
#
# E+PT2 -217.47336852 0.00023194
# E+rPT2 -217.47111775 0.00022781
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.140992028729377E-002
E = -217.346854655841
Variance = 1.08620748239648
PT norm = 0.134584503632187
PT2 = -0.126513866524325
rPT2 = -0.124263090579039
E+PT2 = -217.473368522365 +/- 2.319368595554909E-004
E+rPT2 = -217.471117746420 +/- 2.278105300182280E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.90085686243
Vee = 439.833437472309
Vecp = 0.000000000000000E+000
T = 273.443545328258
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1844 -217.48918747
-0.2540 -217.48816589
-0.3253 -217.48568128
-0.3917 -217.48385619
-0.4497 -217.48204726
-0.4966 -217.48019172
-0.5337 -217.47828067
=========== ===================
* Number of unique beta determinants 25138
* Number of unique alpha determinants 25138
.. >>>>> [ RES MEM : 3.833061 GB ] [ VIRT MEM : 9.570080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.073980 s ] [ CPU TIME: 16387.879452 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) 0.2916712872684002
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.3468552238 0.011410 0.768E-02
2 -217.3908523339 0.002945 0.228E-03
3 -217.3911091018 0.002802 0.275E-04
4 -217.3911442088 0.002787 0.404E-06
5 -217.3911453238 0.002785 0.233E-07
6 -217.3911453655 0.002785 0.480E-09
7 -217.3911453668 0.002785 0.165E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.972939 GB ] [ VIRT MEM : 9.764420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.588632 s ] [ CPU TIME: 17425.165156 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.914547 GB ] [ VIRT MEM : 9.653572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.596568 s ] [ CPU TIME: 17425.735686 s ] <<<<< ..
* Energy of state 1 -217.3911453668452
* S^2 of state 1 0.2785030859789405E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.845276 GB ] [ VIRT MEM : 9.579838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.530562 s ] [ CPU TIME: 17489.355806 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.845276 GB ] [ VIRT MEM : 9.579838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.531319 s ] [ CPU TIME: 17489.411058 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -217.3911453668452
.. >>>>> [ RES MEM : 3.864658 GB ] [ VIRT MEM : 9.600353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.584295 s ] [ CPU TIME: 17493.214518 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.864658 GB ] [ VIRT MEM : 9.600353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.585075 s ] [ CPU TIME: 17493.270921 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 268592
* Number of fragmented tasks 27269
* Number of threads for PT2 72
* Memory (Gb) 1.782056587934494
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4770653038 0.281E-03 0.8023280748 0.0107516918 34.6703
4 -217.4780431476 0.113E-02 0.8183631502 0.0107624585 40.7716
6 -217.4780263556 0.730E-03 0.8189714220 0.0107535143 43.4392
7 -217.4782879540 0.664E-03 0.8228337590 0.0107592182 48.1816
8 -217.4778901124 0.705E-03 0.8163052066 0.0107383600 52.6453
9 -217.4777059341 0.648E-03 0.8135300633 0.0107223095 55.7915
10 -217.4776149531 0.647E-03 0.8125188567 0.0107095381 60.2669
11 -217.4779275496 0.666E-03 0.8161623437 0.0107257918 61.9715
12 -217.4782602823 0.696E-03 0.8200625238 0.0107546483 67.6541
13 -217.4782087264 0.641E-03 0.8191358364 0.0107628589 70.9693
14 -217.4783948928 0.622E-03 0.8198379674 0.0107986819 76.5983
15 -217.4785163222 0.591E-03 0.8206111377 0.0108198136 82.4795
18 -217.4784405199 0.545E-03 0.8175662132 0.0108302985 86.1836
19 -217.4784254982 0.525E-03 0.8184683200 0.0108044901 89.6423
20 -217.4783114999 0.511E-03 0.8175207316 0.0107935095 92.7338
22 -217.4782044566 0.468E-03 0.8156658693 0.0107931699 95.6712
23 -217.4781136929 0.457E-03 0.8149646552 0.0107757269 100.5393
24 -217.4781302027 0.437E-03 0.8148603505 0.0107786241 114.7666
28 -217.4783072665 0.420E-03 0.8157501241 0.0108169654 119.2726
29 -217.4783261294 0.406E-03 0.8157301204 0.0108210112 129.4333
32 -217.4783642559 0.422E-03 0.8160692031 0.0108285543 133.4043
33 -217.4784464742 0.418E-03 0.8162356979 0.0108484118 135.1463
34 -217.4784420433 0.405E-03 0.8165804737 0.0108446975 138.7669
35 -217.4785307680 0.403E-03 0.8171510658 0.0108575836 148.8883
38 -217.4786446083 0.381E-03 0.8191041290 0.0108594830 151.5225
39 -217.4786431003 0.371E-03 0.8190652932 0.0108594389 156.5543
41 -217.4787004540 0.366E-03 0.8205735530 0.0108541848 158.8976
42 -217.4786661745 0.359E-03 0.8204258183 0.0108504462 164.6393
43 -217.4785543750 0.368E-03 0.8188184069 0.0108415549 167.6343
44 -217.4786283453 0.367E-03 0.8200792650 0.0108450645 170.2294
45 -217.4785743239 0.363E-03 0.8192659279 0.0108409099 173.9803
46 -217.4785569302 0.355E-03 0.8193941510 0.0108362534 175.9243
47 -217.4785402685 0.348E-03 0.8192133445 0.0108341513 179.1943
48 -217.4785983992 0.346E-03 0.8195007066 0.0108443325 182.2923
50 -217.4785665325 0.338E-03 0.8184082513 0.0108501309 186.9125
51 -217.4786266788 0.301E-03 0.8189802984 0.0108552273 188.3443
53 -217.4785352479 0.300E-03 0.8175507939 0.0108524218 192.2989
54 -217.4785165923 0.295E-03 0.8171581371 0.0108518138 198.1543
55 -217.4784966851 0.290E-03 0.8169925712 0.0108511404 199.5663
56 -217.4784716519 0.286E-03 0.8167394429 0.0108502870 201.1283
58 -217.4784781997 0.277E-03 0.8166953808 0.0108511093 205.4488
60 -217.4785515282 0.281E-03 0.8175583609 0.0108570946 207.8788
62 -217.4785618688 0.276E-03 0.8174550707 0.0108632411 214.6913
63 -217.4785478144 0.272E-03 0.8172931488 0.0108623711 218.6843
65 -217.4784894428 0.268E-03 0.8167601162 0.0108546901 219.7433
68 -217.4784963676 0.258E-03 0.8173585909 0.0108471159 224.9352
69 -217.4784966734 0.254E-03 0.8174993330 0.0108458734 227.6913
71 -217.4785367344 0.253E-03 0.8181557805 0.0108470312 229.1634
73 -217.4785643308 0.247E-03 0.8183603326 0.0108501432 233.0036
74 -217.4785682168 0.244E-03 0.8181126914 0.0108538060 237.8267
75 -217.4785848402 0.241E-03 0.8180931718 0.0108584047 239.8623
76 -217.4785598283 0.240E-03 0.8177804803 0.0108572874 241.9826
77 -217.4785367335 0.238E-03 0.8174610784 0.0108555158 248.0695
78 -217.4784724279 0.217E-03 0.8166886907 0.0108524548 250.0396
81 -217.4784655032 0.211E-03 0.8165948018 0.0108532734 252.1733
82 -217.4784306523 0.211E-03 0.8160083073 0.0108521094 255.1013
84 -217.4784619882 0.207E-03 0.8161328046 0.0108568053 258.9891
85 -217.4785043596 0.209E-03 0.8167400283 0.0108594642 264.8379
86 -217.4785078768 0.207E-03 0.8166160285 0.0108611171 266.2252
87 -217.4785260747 0.205E-03 0.8166719905 0.0108647788 268.9688
89 -217.4785123560 0.202E-03 0.8164954059 0.0108641508 272.4003
91 -217.4784957977 0.197E-03 0.8156832512 0.0108712734 276.6494
92 -217.4784841637 0.196E-03 0.8155393440 0.0108701460 278.7637
93 -217.4784860644 0.193E-03 0.8156128082 0.0108694459 281.5241
95 -217.4784601907 0.190E-03 0.8151439029 0.0108681339 290.7384
101 -217.4784366990 0.183E-03 0.8147087990 0.0108678423 294.3727
103 -217.4784004674 0.183E-03 0.8142308120 0.0108644078 298.0753
104 -217.4783856005 0.182E-03 0.8141168176 0.0108625778 300.4793
105 -217.4784097364 0.181E-03 0.8143898746 0.0108644805 301.7353
106 -217.4783641028 0.169E-03 0.8141559724 0.0108568736 304.0603
107 -217.4783791688 0.168E-03 0.8143836559 0.0108570148 306.7656
110 -217.4783587389 0.166E-03 0.8141334054 0.0108556531 308.5963
111 -217.4783489152 0.164E-03 0.8139932938 0.0108552637 316.0036
112 -217.4783387259 0.163E-03 0.8138355829 0.0108543438 317.9178
114 -217.4783605106 0.162E-03 0.8141059023 0.0108568422 325.6378
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.485985 GB ] [ VIRT MEM : 9.999607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.965697 s ] [ CPU TIME: 40832.216077 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.485985 GB ] [ VIRT MEM : 9.999607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.966485 s ] [ CPU TIME: 40832.272364 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 0.8712849098845493
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.39114537
# PT2 -0.08722943 0.00015869
# rPT2 -0.08629264 0.00015699
#
# E+PT2 -217.47837480 0.00015869
# E+rPT2 -217.47743801 0.00015699
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.785030859789405E-003
E = -217.391145366845
Variance = 0.814483544251106
PT norm = 0.104192211146789
PT2 = -8.722943336929331E-002
rPT2 = -8.629263902483028E-002
E+PT2 = -217.478374800214 +/- 1.586940558272917E-004
E+rPT2 = -217.477438005870 +/- 1.569897722127286E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.85224684682
Vee = 439.713206203365
Vecp = 0.000000000000000E+000
T = 273.470875870595
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1243 -217.49180159
-0.1844 -217.49042809
-0.2540 -217.48939665
-0.3253 -217.48753087
-0.3917 -217.48599680
-0.4497 -217.48447687
-0.4966 -217.48293546
=========== ===================
* Number of unique beta determinants 51900
* Number of unique alpha determinants 52314
.. >>>>> [ RES MEM : 4.572495 GB ] [ VIRT MEM : 10.087780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 587.414846 s ] [ CPU TIME: 41366.570197 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) 0.5892385654151440
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.3911454229 0.002785 0.202E-02
2 -217.4032870159 0.000323 0.356E-04
3 -217.4033752575 0.000304 0.202E-05
4 -217.4033798441 0.000314 0.374E-06
5 -217.4033802261 0.000318 0.239E-07
6 -217.4033802740 0.000319 0.444E-09
7 -217.4033802756 0.000319 0.120E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.838264 GB ] [ VIRT MEM : 10.494537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 637.233230 s ] [ CPU TIME: 44921.121462 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.574623 GB ] [ VIRT MEM : 10.126850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 637.263395 s ] [ CPU TIME: 44923.287459 s ] <<<<< ..
* Energy of state 1 -217.4033802755755
* S^2 of state 1 0.3187470515377968E-03
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.568813 GB ] [ VIRT MEM : 10.116592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 640.735649 s ] [ CPU TIME: 44997.932959 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 4.568813 GB ] [ VIRT MEM : 10.116592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 640.736826 s ] [ CPU TIME: 44998.016633 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -217.4033802755755
.. >>>>> [ RES MEM : 4.607834 GB ] [ VIRT MEM : 10.156639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 640.878549 s ] [ CPU TIME: 45008.053127 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 4.607834 GB ] [ VIRT MEM : 10.156639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 640.879684 s ] [ CPU TIME: 45008.133897 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 495722
* Number of fragmented tasks 29355
* Number of threads for PT2 72
* Memory (Gb) 3.557101737931371
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4791123641 0.297E-02 0.7184605174 0.0089903225 57.4995
4 -217.4791752647 0.206E-02 0.7176567947 0.0089878661 86.5854
5 -217.4797652139 0.168E-02 0.7248220468 0.0090401526 90.4963
6 -217.4796566896 0.136E-02 0.7234798033 0.0090336643 97.5863
8 -217.4799259518 0.980E-03 0.7260084492 0.0090712486 105.4304
10 -217.4794871054 0.863E-03 0.7207957022 0.0090351286 122.6546
12 -217.4796161694 0.718E-03 0.7234675912 0.0090284023 133.3974
13 -217.4793654394 0.707E-03 0.7208337026 0.0090001722 141.9204
14 -217.4796946007 0.734E-03 0.7252654517 0.0090231663 149.2464
15 -217.4797423325 0.685E-03 0.7254307893 0.0090302304 151.1013
16 -217.4797132741 0.640E-03 0.7252855425 0.0090275019 152.4994
17 -217.4800154830 0.675E-03 0.7293992362 0.0090477911 159.5280
18 -217.4800583197 0.636E-03 0.7311039633 0.0090379249 161.3754
19 -217.4801053474 0.603E-03 0.7325843394 0.0090419201 181.4729
22 -217.4800233826 0.529E-03 0.7333900135 0.0090119158 183.3723
24 -217.4799421975 0.487E-03 0.7330761750 0.0090024400 194.7679
25 -217.4798816670 0.471E-03 0.7324585334 0.0089951523 207.0017
26 -217.4796447216 0.512E-03 0.7296371843 0.0089721040 208.6113
27 -217.4797197903 0.498E-03 0.7310993448 0.0089756683 223.5665
30 -217.4797422016 0.482E-03 0.7323725920 0.0089589652 241.3873
33 -217.4796294145 0.455E-03 0.7310777109 0.0089418081 252.8513
34 -217.4795721460 0.445E-03 0.7305073726 0.0089354562 266.2996
38 -217.4798890809 0.438E-03 0.7338566296 0.0089660456 270.3569
39 -217.4798384414 0.429E-03 0.7332749439 0.0089632449 283.0043
42 -217.4797204373 0.405E-03 0.7325104836 0.0089443131 299.2807
43 -217.4797005268 0.396E-03 0.7322078171 0.0089439044 313.4134
47 -217.4795502535 0.374E-03 0.7313810005 0.0089197336 327.6213
51 -217.4795534921 0.351E-03 0.7313176750 0.0089192933 342.3870
52 -217.4795258878 0.346E-03 0.7311630602 0.0089137069 344.9933
53 -217.4794468291 0.348E-03 0.7299172996 0.0089119090 346.5243
54 -217.4794521658 0.342E-03 0.7300333048 0.0089114672 358.9660
55 -217.4794411111 0.336E-03 0.7300279584 0.0089093728 360.3084
59 -217.4794475868 0.326E-03 0.7298354681 0.0089133355 374.5087
60 -217.4794826365 0.322E-03 0.7303833584 0.0089154245 381.8288
64 -217.4794993039 0.304E-03 0.7306599404 0.0089139923 388.2884
65 -217.4794381515 0.305E-03 0.7300139695 0.0089081219 391.8173
68 -217.4794680080 0.292E-03 0.7302630329 0.0089116478 395.8753
69 -217.4794545790 0.288E-03 0.7300406266 0.0089112551 409.8123
71 -217.4794235290 0.286E-03 0.7299358428 0.0089057870 418.4993
74 -217.4793816256 0.280E-03 0.7298202251 0.0088971137 425.1077
75 -217.4794058161 0.277E-03 0.7300912522 0.0088998100 428.6234
77 -217.4794300912 0.271E-03 0.7306209240 0.0088992662 441.2204
78 -217.4794357383 0.267E-03 0.7305485229 0.0089020113 445.9654
80 -217.4794052604 0.261E-03 0.7302307222 0.0088992733 456.0363
81 -217.4794148364 0.258E-03 0.7304905273 0.0088980708 457.6573
82 -217.4794066778 0.255E-03 0.7302395205 0.0088985196 462.2003
84 -217.4794724773 0.257E-03 0.7308708214 0.0089059922 468.8273
89 -217.4795551063 0.248E-03 0.7319240532 0.0089141709 489.3042
91 -217.4795936116 0.245E-03 0.7326285135 0.0089159747 498.5653
92 -217.4796074555 0.243E-03 0.7328029748 0.0089167521 500.5243
95 -217.4796373249 0.236E-03 0.7333115466 0.0089174261 509.6095
97 -217.4796025318 0.233E-03 0.7328379677 0.0089146698 512.1554
100 -217.4796185327 0.216E-03 0.7325340940 0.0089254663 518.7583
103 -217.4795861529 0.213E-03 0.7322326854 0.0089230900 539.4356
109 -217.4796174461 0.205E-03 0.7326418569 0.0089257838 551.2783
112 -217.4796169352 0.199E-03 0.7324117874 0.0089276067 562.1167
114 -217.4795755582 0.183E-03 0.7319711972 0.0089252137 570.5033
118 -217.4795820439 0.178E-03 0.7321337288 0.0089239845 581.6814
120 -217.4796014263 0.177E-03 0.7323018248 0.0089269127 587.1274
123 -217.4796258848 0.177E-03 0.7327740100 0.0089288484 600.0113
124 -217.4796117120 0.176E-03 0.7325160661 0.0089280673 610.2263
126 -217.4796195592 0.161E-03 0.7327613926 0.0089261621 618.9624
129 -217.4796245445 0.157E-03 0.7328111044 0.0089262793 626.9433
133 -217.4796270324 0.153E-03 0.7326875283 0.0089280494 630.5275
135 -217.4796111406 0.151E-03 0.7324952599 0.0089265462 641.1389
136 -217.4796001996 0.150E-03 0.7323492072 0.0089256634 642.6114
137 -217.4795903201 0.150E-03 0.7321845171 0.0089253443 651.3955
138 -217.4795829021 0.149E-03 0.7321514568 0.0089240140 655.8376
139 -217.4795912736 0.148E-03 0.7322366886 0.0089248950 657.8708
143 -217.4795853700 0.146E-03 0.7322867360 0.0089228817 662.6528
147 -217.4795664429 0.143E-03 0.7318962551 0.0089221960 683.8964
150 -217.4795722273 0.141E-03 0.7320793030 0.0089213581 692.4842
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.502914 GB ] [ VIRT MEM : 10.618889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1334.772223 s ] [ CPU TIME: 94698.860948 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 5.502914 GB ] [ VIRT MEM : 10.618889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1334.773375 s ] [ CPU TIME: 94698.942550 s ] <<<<< ..
* Number of selectors 327678
* 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 0.8876010075351741
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.40338028
# PT2 -0.07619195 0.00014123
# rPT2 -0.07551823 0.00013998
#
# E+PT2 -217.47957223 0.00014123
# E+rPT2 -217.47889850 0.00013998
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.187470515377968E-004
E = -217.403380275576
Variance = 0.732079303000732
PT norm = 9.445294097707746E-002
PT2 = -7.619195168143157E-002
rPT2 = -7.551822654244915E-002
E+PT2 = -217.479572227257 +/- 1.412320703892564E-004
E+rPT2 = -217.478898502118 +/- 1.399832298732710E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.84506284853
Vee = 439.680793127843
Vecp = 0.000000000000000E+000
T = 273.483870039098
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0863 -217.48913517
-0.1243 -217.49121029
-0.1844 -217.49043814
-0.2540 -217.48964773
-0.3253 -217.48816780
-0.3917 -217.48689163
-0.4497 -217.48561320
=========== ===================
* Number of unique beta determinants 106419
* Number of unique alpha determinants 110018
.. >>>>> [ RES MEM : 5.606339 GB ] [ VIRT MEM : 10.707375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1350.726463 s ] [ CPU TIME: 95839.226303 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) 1.194275449961424
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4033802869 0.000319 0.210E-03
2 -217.4046980229 0.000476 0.183E-04
3 -217.4047299487 0.000503 0.260E-05
4 -217.4047350848 0.000518 0.620E-06
5 -217.4047359195 0.000522 0.165E-07
6 -217.4047359647 0.000522 0.688E-09
7 -217.4047359674 0.000521 0.493E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.117447 GB ] [ VIRT MEM : 11.466316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1455.755549 s ] [ CPU TIME: 103284.180149 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.590279 GB ] [ VIRT MEM : 10.732418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1455.829994 s ] [ CPU TIME: 103289.526791 s ] <<<<< ..
* Energy of state 1 -217.4047359674489
* S^2 of state 1 0.5211408303690693E-03
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.592319 GB ] [ VIRT MEM : 10.732418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1462.915544 s ] [ CPU TIME: 103407.556726 s ] <<<<< ..
* Number of generators 655348
.. >>>>> [ RES MEM : 5.592319 GB ] [ VIRT MEM : 10.732418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1462.917403 s ] [ CPU TIME: 103407.686201 s ] <<<<< ..
* Number of selectors 655348
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -217.4047359674489
.. >>>>> [ RES MEM : 5.665321 GB ] [ VIRT MEM : 10.800781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1463.268190 s ] [ CPU TIME: 103432.509295 s ] <<<<< ..
* Number of generators 655348
.. >>>>> [ RES MEM : 5.665321 GB ] [ VIRT MEM : 10.800781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1463.270035 s ] [ CPU TIME: 103432.642140 s ] <<<<< ..
* Number of selectors 655348
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 967898
* Number of fragmented tasks 29570
* Number of threads for PT2 72
* Memory (Gb) 7.107228651493788
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4809480015 0.901E-03 0.7392110371 0.0088041913 116.5021
4 -217.4797856901 0.135E-02 0.7304146761 0.0086946023 140.1469
5 -217.4789342768 0.137E-02 0.7217445850 0.0085947706 150.7114
8 -217.4793490015 0.876E-03 0.7195111857 0.0087003803 184.6973
9 -217.4795893612 0.808E-03 0.7234618494 0.0086980574 205.1810
12 -217.4792799655 0.661E-03 0.7198464015 0.0086658641 227.4593
13 -217.4792090267 0.611E-03 0.7187560763 0.0086655035 233.2543
15 -217.4792383717 0.576E-03 0.7181625047 0.0086757279 255.8363
17 -217.4792077530 0.507E-03 0.7175067913 0.0086696035 262.3885
18 -217.4791512924 0.481E-03 0.7173105454 0.0086552334 264.0843
19 -217.4790169655 0.475E-03 0.7161201229 0.0086384680 301.1083
22 -217.4789263207 0.413E-03 0.7157368827 0.0086301450 333.4243
27 -217.4787311761 0.407E-03 0.7130652578 0.0086164427 354.9094
28 -217.4787510984 0.393E-03 0.7128563138 0.0086257925 360.6504
29 -217.4788081340 0.383E-03 0.7133582927 0.0086317717 372.6154
30 -217.4790089969 0.422E-03 0.7161922262 0.0086461023 391.5643
31 -217.4790733233 0.413E-03 0.7177637816 0.0086468826 410.0953
34 -217.4792564478 0.414E-03 0.7195164788 0.0086725857 453.8066
37 -217.4793792155 0.387E-03 0.7209099095 0.0086831764 460.4163
41 -217.4796160136 0.373E-03 0.7229285785 0.0087121880 470.4194
42 -217.4795652380 0.368E-03 0.7225085692 0.0087077494 498.0073
44 -217.4796109238 0.353E-03 0.7228969176 0.0087145458 513.2775
46 -217.4796406247 0.331E-03 0.7233966173 0.0087149365 516.5213
47 -217.4796120897 0.325E-03 0.7228858910 0.0087143977 536.6474
48 -217.4797254385 0.338E-03 0.7242890914 0.0087227443 541.8133
49 -217.4796745976 0.335E-03 0.7238273864 0.0087176736 550.5313
50 -217.4796812039 0.328E-03 0.7235798880 0.0087212126 567.8553
51 -217.4797403091 0.327E-03 0.7243219604 0.0087258816 573.0263
52 -217.4797411969 0.321E-03 0.7246832694 0.0087218819 578.1273
53 -217.4797440977 0.314E-03 0.7249281722 0.0087193969 579.2013
55 -217.4797061826 0.307E-03 0.7245720524 0.0087137021 591.4815
56 -217.4797051619 0.302E-03 0.7245297187 0.0087136291 608.1834
58 -217.4796471954 0.288E-03 0.7236210448 0.0087175068 617.3313
61 -217.4796664972 0.283E-03 0.7237522276 0.0087198867 626.9044
62 -217.4796893683 0.279E-03 0.7236562023 0.0087255450 631.5473
64 -217.4797813045 0.279E-03 0.7247064033 0.0087331052 636.3266
67 -217.4798483822 0.274E-03 0.7255853897 0.0087399853 649.9477
69 -217.4797736481 0.271E-03 0.7247169034 0.0087326838 652.3523
70 -217.4797716494 0.267E-03 0.7245265104 0.0087351624 682.0253
71 -217.4797219744 0.271E-03 0.7238265598 0.0087309923 693.8883
74 -217.4797499506 0.263E-03 0.7242674255 0.0087323785 706.2014
75 -217.4797735995 0.261E-03 0.7244826797 0.0087339699 712.0673
77 -217.4797352847 0.256E-03 0.7240053596 0.0087299364 725.5173
78 -217.4797586260 0.254E-03 0.7242205688 0.0087322456 732.1953
80 -217.4797232544 0.249E-03 0.7236255137 0.0087318614 740.4783
82 -217.4797247688 0.244E-03 0.7237629111 0.0087307887 758.5923
85 -217.4797715704 0.237E-03 0.7240460544 0.0087388706 763.4983
86 -217.4797919511 0.235E-03 0.7241074365 0.0087422166 784.9336
87 -217.4798102963 0.237E-03 0.7245512637 0.0087388560 790.5169
90 -217.4797726598 0.234E-03 0.7240785909 0.0087334233 793.2303
91 -217.4797790426 0.232E-03 0.7243221073 0.0087323779 798.2282
92 -217.4797748972 0.229E-03 0.7242275443 0.0087323933 799.4827
93 -217.4797737513 0.227E-03 0.7239924900 0.0087346205 818.3837
98 -217.4796333031 0.229E-03 0.7222525704 0.0087232666 843.1073
100 -217.4796730775 0.208E-03 0.7227918445 0.0087240076 853.5214
103 -217.4796984696 0.205E-03 0.7232603257 0.0087234559 874.2254
104 -217.4796813987 0.203E-03 0.7229477157 0.0087232471 878.0023
105 -217.4796897115 0.202E-03 0.7229381692 0.0087246011 897.2123
110 -217.4796630332 0.199E-03 0.7224466078 0.0087248721 903.1563
111 -217.4796340201 0.199E-03 0.7220441488 0.0087223861 911.6823
115 -217.4796578424 0.186E-03 0.7223860258 0.0087222196 931.1983
119 -217.4797134855 0.186E-03 0.7230940305 0.0087265179 934.1333
120 -217.4796895518 0.186E-03 0.7226963724 0.0087252052 941.5153
121 -217.4796620672 0.186E-03 0.7222899216 0.0087239153 966.8834
124 -217.4796470762 0.183E-03 0.7221992330 0.0087220513 973.9265
125 -217.4796535504 0.181E-03 0.7222932004 0.0087222887 983.8523
126 -217.4796397184 0.180E-03 0.7220346144 0.0087220025 994.9913
127 -217.4796511628 0.169E-03 0.7222625087 0.0087222136 996.8070
128 -217.4796432801 0.167E-03 0.7221013287 0.0087223461 1011.8747
129 -217.4796276496 0.167E-03 0.7218242397 0.0087217687 1022.8093
135 -217.4796608874 0.163E-03 0.7221891583 0.0087243641 1038.8433
136 -217.4796633185 0.162E-03 0.7221936687 0.0087253214 1043.8084
139 -217.4797022010 0.161E-03 0.7227420729 0.0087288492 1065.6133
141 -217.4796942598 0.159E-03 0.7225638275 0.0087291853 1067.4433
145 -217.4796657676 0.150E-03 0.7222959648 0.0087263798 1090.4823
146 -217.4796757480 0.150E-03 0.7224170024 0.0087269891 1091.8033
147 -217.4796719988 0.149E-03 0.7223355321 0.0087276762 1097.3920
149 -217.4796888746 0.147E-03 0.7226675500 0.0087272147 1114.2827
151 -217.4797091516 0.146E-03 0.7229690521 0.0087280141 1123.4864
153 -217.4796983399 0.145E-03 0.7227941198 0.0087275708 1131.0492
154 -217.4796863498 0.145E-03 0.7226752652 0.0087264185 1141.3987
155 -217.4796937766 0.144E-03 0.7227685036 0.0087268302 1158.8639
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.363129 GB ] [ VIRT MEM : 10.937641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2625.060340 s ] [ CPU TIME: 186618.536079 s ] <<<<< ..
* Number of generators 655348
.. >>>>> [ RES MEM : 6.363129 GB ] [ VIRT MEM : 10.937641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2625.062242 s ] [ CPU TIME: 186618.673286 s ] <<<<< ..
* Number of selectors 655348
* 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 0.8894139079543240
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.40473597
# PT2 -0.07496592 0.00013944
# rPT2 -0.07431730 0.00013823
#
# E+PT2 -217.47970188 0.00013944
# E+rPT2 -217.47905326 0.00013823
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.211408303690693E-004
E = -217.404735967449
Variance = 0.722820845886815
PT norm = 9.342219063392766E-002
PT2 = -7.496591554326074E-002
rPT2 = -7.431729605466465E-002
E+PT2 = -217.479701882992 +/- 1.394356198280767E-004
E+rPT2 = -217.479053263504 +/- 1.382291960851054E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.84242231248
Vee = 439.675379628224
Vecp = 0.000000000000000E+000
T = 273.485287310793
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0755 -217.48863038
-0.0863 -217.48910059
-0.1243 -217.49103063
-0.1844 -217.49042339
-0.2540 -217.48974245
-0.3253 -217.48846190
-0.3917 -217.48734323
=========== ===================
* Number of unique beta determinants 209224
* Number of unique alpha determinants 216441
.. >>>>> [ RES MEM : 5.259079 GB ] [ VIRT MEM : 10.056160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2661.098948 s ] [ CPU TIME: 189173.082139 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) 2.377806134521961
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4047359696 0.000521 0.114E-03
2 -217.4055339799 0.000714 0.618E-05
3 -217.4055443076 0.000735 0.114E-05
4 -217.4055461079 0.000751 0.157E-06
5 -217.4055464015 0.000758 0.857E-08
6 -217.4055464253 0.000759 0.310E-09
7 -217.4055464267 0.000759 0.283E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.295414 GB ] [ VIRT MEM : 11.505684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2899.949270 s ] [ CPU TIME: 205977.725472 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.240944 GB ] [ VIRT MEM : 10.039364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2900.075130 s ] [ CPU TIME: 205984.793969 s ] <<<<< ..
* Energy of state 1 -217.4055464266734
* S^2 of state 1 0.7585958986979704E-03
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.253635 GB ] [ VIRT MEM : 10.051594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2914.614650 s ] [ CPU TIME: 206195.104821 s ] <<<<< ..
* Number of generators 1310701
.. >>>>> [ RES MEM : 5.253635 GB ] [ VIRT MEM : 10.051594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2914.617943 s ] [ CPU TIME: 206195.341470 s ] <<<<< ..
* Number of selectors 1310701
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -217.4055464266734
.. >>>>> [ RES MEM : 5.271168 GB ] [ VIRT MEM : 9.939896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2915.402126 s ] [ CPU TIME: 206249.948033 s ] <<<<< ..
* Number of generators 1310701
.. >>>>> [ RES MEM : 5.271168 GB ] [ VIRT MEM : 9.939896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2915.405375 s ] [ CPU TIME: 206250.181281 s ] <<<<< ..
* Number of selectors 1310701
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1826313
* Number of fragmented tasks 29636
* Number of threads for PT2 72
* Memory (Gb) 14.20748283069581
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4786013970 0.152E-02 0.7073409597 0.0085599209 247.2852
4 -217.4780787011 0.119E-02 0.7000373408 0.0085146912 266.8620
6 -217.4789225604 0.937E-03 0.7127530304 0.0085205010 277.6119
7 -217.4792083692 0.842E-03 0.7162935963 0.0085327127 290.4140
8 -217.4790476262 0.743E-03 0.7150134010 0.0085245959 303.9305
9 -217.4788037976 0.699E-03 0.7113761034 0.0085189376 333.2303
10 -217.4786186073 0.696E-03 0.7084110481 0.0085138225 341.9345
11 -217.4788646733 0.677E-03 0.7117572408 0.0085266099 392.2701
14 -217.4792571201 0.582E-03 0.7146801824 0.0085657280 422.0210
15 -217.4793377815 0.548E-03 0.7154764624 0.0085751424 431.0050
17 -217.4792533314 0.500E-03 0.7134321175 0.0085835245 458.9759
18 -217.4790864983 0.500E-03 0.7107008368 0.0085764620 492.0931
20 -217.4791981447 0.452E-03 0.7136697878 0.0085694808 523.8073
22 -217.4794351584 0.458E-03 0.7160812856 0.0085909222 540.3101
23 -217.4795116765 0.444E-03 0.7176609825 0.0085939202 561.5441
24 -217.4796491699 0.447E-03 0.7191645957 0.0086018578 574.3451
25 -217.4795791065 0.434E-03 0.7180268006 0.0085963925 584.9618
26 -217.4794341221 0.442E-03 0.7161646636 0.0085878806 618.9231
27 -217.4794392509 0.425E-03 0.7162022343 0.0085872128 635.2560
28 -217.4793100729 0.430E-03 0.7145285978 0.0085743713 654.3722
29 -217.4793869733 0.422E-03 0.7151849341 0.0085842769 686.8361
30 -217.4794097876 0.408E-03 0.7157258657 0.0085833232 709.2840
32 -217.4794473891 0.404E-03 0.7159681719 0.0085887242 724.9312
33 -217.4795008853 0.395E-03 0.7168990432 0.0085913619 729.6252
34 -217.4794226853 0.391E-03 0.7157841150 0.0085836958 750.8531
35 -217.4795164903 0.391E-03 0.7170637063 0.0085899902 765.1891
36 -217.4795660857 0.384E-03 0.7177129862 0.0085925891 812.2420
40 -217.4795444586 0.349E-03 0.7165288531 0.0085971493 818.6831
41 -217.4795239303 0.341E-03 0.7161413166 0.0085967143 870.4591
43 -217.4795175396 0.330E-03 0.7158558432 0.0085989046 905.6069
46 -217.4794413308 0.312E-03 0.7150535130 0.0085953193 911.0031
48 -217.4796002196 0.324E-03 0.7176814144 0.0086048017 974.0432
50 -217.4797394042 0.333E-03 0.7196214944 0.0086141393 1034.7840
56 -217.4796001511 0.313E-03 0.7183106130 0.0085925528 1056.5280
60 -217.4796538193 0.293E-03 0.7189504333 0.0085909575 1066.5500
61 -217.4796470489 0.288E-03 0.7190865802 0.0085878348 1095.4790
62 -217.4797279546 0.295E-03 0.7203070121 0.0085929827 1102.5999
63 -217.4797676457 0.293E-03 0.7209202957 0.0085949718 1139.7516
65 -217.4797474683 0.289E-03 0.7209560352 0.0085909938 1154.1431
67 -217.4797661860 0.286E-03 0.7208400049 0.0085948075 1167.2139
69 -217.4797295127 0.279E-03 0.7202425230 0.0085930330 1174.6711
70 -217.4796985139 0.277E-03 0.7197342079 0.0085908160 1180.2271
72 -217.4796926087 0.271E-03 0.7193891802 0.0085895264 1183.3571
73 -217.4796680101 0.269E-03 0.7190550017 0.0085884356 1216.9126
75 -217.4797031580 0.275E-03 0.7198532123 0.0085882380 1221.5444
77 -217.4797250659 0.269E-03 0.7201144935 0.0085890853 1245.1721
78 -217.4797095513 0.266E-03 0.7198882107 0.0085875891 1286.1631
79 -217.4797148031 0.262E-03 0.7199418371 0.0085876777 1304.3770
81 -217.4797091290 0.256E-03 0.7198236989 0.0085876274 1309.3431
84 -217.4797784867 0.254E-03 0.7206442623 0.0085929506 1329.4302
85 -217.4798056870 0.253E-03 0.7208705171 0.0085953498 1337.2287
86 -217.4798321018 0.251E-03 0.7211430606 0.0085983212 1377.4930
87 -217.4799274602 0.253E-03 0.7223122270 0.0086031653 1380.7972
89 -217.4798943095 0.249E-03 0.7218116399 0.0086008752 1399.2025
91 -217.4798748719 0.244E-03 0.7217161082 0.0085972053 1429.1473
92 -217.4798845430 0.241E-03 0.7218370531 0.0085982235 1434.3890
95 -217.4799104736 0.235E-03 0.7222403613 0.0085990659 1440.1131
97 -217.4799085008 0.230E-03 0.7222315546 0.0085984253 1489.5821
103 -217.4799051510 0.216E-03 0.7222737844 0.0085981232 1492.0311
104 -217.4798698495 0.217E-03 0.7217066305 0.0085968595 1512.1571
105 -217.4798500027 0.216E-03 0.7213436016 0.0085958465 1517.2960
107 -217.4798815193 0.214E-03 0.7217683231 0.0085970627 1529.0731
109 -217.4799120408 0.212E-03 0.7221070445 0.0085992080 1539.5880
110 -217.4799171843 0.211E-03 0.7222555080 0.0085980228 1568.7450
113 -217.4798704224 0.207E-03 0.7216821927 0.0085937971 1570.4796
114 -217.4798202547 0.202E-03 0.7212210090 0.0085863930 1609.0285
115 -217.4798244913 0.201E-03 0.7211810121 0.0085875695 1641.6201
119 -217.4798100598 0.195E-03 0.7207249430 0.0085873335 1643.1101
120 -217.4798277740 0.194E-03 0.7209293958 0.0085886125 1645.7580
123 -217.4798128242 0.190E-03 0.7206450223 0.0085880784 1670.6040
124 -217.4798093988 0.188E-03 0.7205071537 0.0085890539 1684.1751
125 -217.4798230651 0.187E-03 0.7206221332 0.0085906486 1709.7020
128 -217.4798467932 0.170E-03 0.7213313974 0.0085881826 1726.6582
129 -217.4798280519 0.170E-03 0.7210019247 0.0085877417 1747.3701
131 -217.4798492988 0.168E-03 0.7211460300 0.0085902587 1759.2651
133 -217.4798794313 0.167E-03 0.7215555775 0.0085924856 1779.0202
135 -217.4798488252 0.166E-03 0.7211587298 0.0085906530 1813.0647
138 -217.4798317471 0.164E-03 0.7208208816 0.0085909527 1848.0191
142 -217.4798966116 0.163E-03 0.7216497172 0.0085960923 1887.4272
145 -217.4799035728 0.160E-03 0.7216376748 0.0085971027 1904.0302
147 -217.4798960195 0.158E-03 0.7216282786 0.0085958753 1918.1232
149 -217.4799015172 0.158E-03 0.7215857742 0.0085972801 1929.0511
152 -217.4798817547 0.155E-03 0.7213355211 0.0085957596 1957.2251
154 -217.4798551800 0.155E-03 0.7209697855 0.0085937542 2042.8642
163 -217.4798112535 0.143E-03 0.7199162628 0.0085986485 2045.5907
164 -217.4798074232 0.143E-03 0.7198683455 0.0085979534 2052.3413
165 -217.4797965892 0.142E-03 0.7196438868 0.0085981065 2074.2476
167 -217.4797820330 0.141E-03 0.7193831041 0.0085978521 2108.3119
170 -217.4797929782 0.137E-03 0.7195244306 0.0085981626 2130.2006
175 -217.4797649138 0.135E-03 0.7191057242 0.0085974690 2144.2512
176 -217.4797720883 0.134E-03 0.7191200321 0.0085989290 2153.6634
177 -217.4797801841 0.134E-03 0.7192587016 0.0085990462 2156.8634
179 -217.4797748233 0.126E-03 0.7191719422 0.0085993451 2186.0834
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.916592 GB ] [ VIRT MEM : 11.557571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5107.316848 s ] [ CPU TIME: 363141.598378 s ] <<<<< ..
* Number of generators 1310701
.. >>>>> [ RES MEM : 6.916592 GB ] [ VIRT MEM : 11.557571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5107.320093 s ] [ CPU TIME: 363141.828337 s ] <<<<< ..
* Number of selectors 1310701
* 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 0.8905023748926660
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.40554643
# PT2 -0.07422840 0.00012595
# rPT2 -0.07359552 0.00012487
#
# E+PT2 -217.47977482 0.00012595
# E+rPT2 -217.47914195 0.00012487
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 7.585958986979704E-004
E = -217.405546426673
Variance = 0.719171942229483
PT norm = 9.273265390712661E-002
PT2 = -7.422839665860415E-002
rPT2 = -7.359552335540739E-002
E+PT2 = -217.479774823332 +/- 1.259475139130127E-004
E+rPT2 = -217.479141950029 +/- 1.248736820272702E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.83978731886
Vee = 439.671151073605
Vecp = 0.000000000000000E+000
T = 273.486070412567
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0743 -217.48818487
-0.0755 -217.48847837
-0.0863 -217.48906285
-0.1243 -217.49093021
-0.1844 -217.49040572
-0.2540 -217.48978798
-0.3253 -217.48862862
=========== ===================
* Number of unique beta determinants 409501
* Number of unique alpha determinants 417727
.. >>>>> [ RES MEM : 6.391396 GB ] [ VIRT MEM : 11.460548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5195.897093 s ] [ CPU TIME: 369365.131188 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) 4.710717469453812
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4055464267 0.000759 0.693E-04
2 -217.4060657415 0.000914 0.140E-05
3 -217.4060679411 0.000918 0.278E-06
4 -217.4060682733 0.000921 0.800E-08
5 -217.4060683017 0.000923 0.825E-09
6 -217.4060683042 0.000924 0.415E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.244587 GB ] [ VIRT MEM : 14.258514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5701.746137 s ] [ CPU TIME: 404847.703082 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.252377 GB ] [ VIRT MEM : 11.327351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5701.968886 s ] [ CPU TIME: 404854.505759 s ] <<<<< ..
* Energy of state 1 -217.4060683041923
* S^2 of state 1 0.9236697884958349E-03
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.067112 GB ] [ VIRT MEM : 10.673031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5730.302022 s ] [ CPU TIME: 405200.710835 s ] <<<<< ..
* Number of generators 2621381
.. >>>>> [ RES MEM : 6.067112 GB ] [ VIRT MEM : 10.673031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5730.308157 s ] [ CPU TIME: 405201.151721 s ] <<<<< ..
* Number of selectors 2621381
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -217.4060683041923
.. >>>>> [ RES MEM : 6.329197 GB ] [ VIRT MEM : 10.933777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5731.873538 s ] [ CPU TIME: 405299.043387 s ] <<<<< ..
* Number of generators 2621381
.. >>>>> [ RES MEM : 6.329197 GB ] [ VIRT MEM : 10.933777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5731.879627 s ] [ CPU TIME: 405299.481023 s ] <<<<< ..
* Number of selectors 2621381
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3512595
* Number of fragmented tasks 29659
* Number of threads for PT2 72
* Memory (Gb) 28.40795370887965
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4801149347 0.142E-02 0.7169639060 0.0085990207 352.0519
4 -217.4800441587 0.894E-03 0.7170929854 0.0085973634 426.3379
5 -217.4796168514 0.816E-03 0.7105026489 0.0085579427 427.4858
6 -217.4795626607 0.659E-03 0.7108856873 0.0085447022 457.3219
7 -217.4796114077 0.582E-03 0.7109618163 0.0085409796 490.1600
8 -217.4789215145 0.874E-03 0.7028116222 0.0084730113 587.6369
9 -217.4789548764 0.768E-03 0.7043434872 0.0084698934 625.5401
11 -217.4791069474 0.639E-03 0.7047974223 0.0084844169 644.4436
12 -217.4793771871 0.644E-03 0.7062876444 0.0085243993 715.9732
13 -217.4792507785 0.606E-03 0.7055228325 0.0085129510 752.0629
14 -217.4791931108 0.563E-03 0.7050137739 0.0085058205 819.9704
15 -217.4791649067 0.524E-03 0.7043298749 0.0085063223 866.1889
18 -217.4790465802 0.473E-03 0.7048074834 0.0084770115 871.9036
19 -217.4791015450 0.460E-03 0.7059109129 0.0084740235 934.6979
20 -217.4791646161 0.440E-03 0.7064157363 0.0084812449 1007.0190
22 -217.4789247371 0.433E-03 0.7046826375 0.0084470738 1010.3351
23 -217.4788453794 0.421E-03 0.7042240634 0.0084337476 1064.5699
25 -217.4788912363 0.395E-03 0.7052165955 0.0084297670 1126.9703
26 -217.4789170289 0.380E-03 0.7064007018 0.0084254055 1137.0549
27 -217.4790407637 0.387E-03 0.7070818855 0.0084452312 1191.6603
28 -217.4791220178 0.381E-03 0.7077900627 0.0084580545 1255.9762
29 -217.4791287048 0.368E-03 0.7079493646 0.0084568510 1268.0089
30 -217.4791643532 0.371E-03 0.7091192592 0.0084515426 1344.0292
32 -217.4793566566 0.374E-03 0.7123359029 0.0084636060 1401.4649
33 -217.4794086301 0.366E-03 0.7123367427 0.0084745496 1423.5819
34 -217.4794012104 0.356E-03 0.7122526256 0.0084720517 1447.3379
35 -217.4794603159 0.350E-03 0.7128363362 0.0084788835 1476.2340
36 -217.4794586376 0.340E-03 0.7128001803 0.0084803133 1549.6316
38 -217.4795903753 0.352E-03 0.7144364942 0.0084925001 1561.1519
40 -217.4796350634 0.336E-03 0.7144593205 0.0085000667 1593.6749
41 -217.4795995451 0.330E-03 0.7140784976 0.0084949147 1654.8730
43 -217.4796984087 0.318E-03 0.7151653882 0.0085086081 1718.6865
45 -217.4796652537 0.310E-03 0.7145995708 0.0085065978 1753.3699
46 -217.4797095335 0.307E-03 0.7154016620 0.0085087524 1758.8839
47 -217.4797091033 0.300E-03 0.7154474577 0.0085075730 1784.3029
48 -217.4797452030 0.296E-03 0.7158200123 0.0085103186 1812.5613
49 -217.4796411225 0.308E-03 0.7143277685 0.0085033830 1843.1729
50 -217.4796401258 0.302E-03 0.7141999748 0.0085036845 1873.0439
51 -217.4796733994 0.298E-03 0.7147093771 0.0085049297 1901.9709
52 -217.4796398186 0.294E-03 0.7143107927 0.0085013091 1932.1606
53 -217.4796471481 0.288E-03 0.7145628007 0.0085015457 2003.0088
55 -217.4795858976 0.256E-03 0.7140990172 0.0084922560 2010.9238
56 -217.4795913674 0.252E-03 0.7139979672 0.0084950707 2018.3900
58 -217.4795886429 0.244E-03 0.7139348981 0.0084924019 2059.9549
60 -217.4796257215 0.239E-03 0.7141460314 0.0084976082 2146.9228
63 -217.4796883626 0.236E-03 0.7149512022 0.0085029195 2172.8449
64 -217.4796986667 0.232E-03 0.7150903476 0.0085029447 2210.9569
68 -217.4796882625 0.223E-03 0.7150991251 0.0085009912 2212.7039
69 -217.4797415468 0.227E-03 0.7154439251 0.0085108704 2288.8584
73 -217.4798025934 0.217E-03 0.7158799518 0.0085195871 2296.1569
74 -217.4798123473 0.214E-03 0.7158722482 0.0085215470 2364.1879
75 -217.4798107620 0.211E-03 0.7158763190 0.0085221504 2376.9137
76 -217.4797839175 0.210E-03 0.7155537370 0.0085193267 2395.7709
77 -217.4798201355 0.210E-03 0.7161923807 0.0085200958 2447.1865
78 -217.4798083992 0.208E-03 0.7158036055 0.0085220400 2485.2764
80 -217.4797668787 0.208E-03 0.7153802289 0.0085189888 2513.6069
82 -217.4797188962 0.205E-03 0.7147017320 0.0085152382 2557.3049
83 -217.4796944238 0.204E-03 0.7143120449 0.0085139079 2564.9788
84 -217.4797341925 0.206E-03 0.7146465624 0.0085180335 2609.4049
85 -217.4797531809 0.204E-03 0.7147933824 0.0085205964 2618.2130
86 -217.4797576459 0.202E-03 0.7147111901 0.0085226709 2630.2045
87 -217.4797351400 0.186E-03 0.7144450855 0.0085219108 2639.8411
89 -217.4797415446 0.182E-03 0.7143456709 0.0085236499 2655.3199
91 -217.4797133811 0.184E-03 0.7142486392 0.0085196368 2716.7650
92 -217.4797709555 0.191E-03 0.7150825355 0.0085229248 2743.1820
93 -217.4797994022 0.191E-03 0.7153383898 0.0085250860 2752.1016
95 -217.4797665042 0.190E-03 0.7151233385 0.0085205410 2763.0288
96 -217.4797577171 0.188E-03 0.7150055831 0.0085193249 2771.4964
97 -217.4797677864 0.186E-03 0.7151789980 0.0085194260 2814.0395
98 -217.4797568184 0.185E-03 0.7148913759 0.0085199405 2833.8489
100 -217.4797416583 0.182E-03 0.7148280180 0.0085175673 2852.7769
101 -217.4797164723 0.170E-03 0.7145774677 0.0085147287 2861.1866
103 -217.4796972210 0.168E-03 0.7144101248 0.0085113884 2892.9061
104 -217.4797109565 0.167E-03 0.7145483076 0.0085127593 2923.0119
105 -217.4797296340 0.167E-03 0.7147200169 0.0085151932 2951.9401
108 -217.4797406767 0.162E-03 0.7149868256 0.0085144652 2974.0769
110 -217.4796931016 0.163E-03 0.7143269938 0.0085118311 2985.8319
111 -217.4796756326 0.163E-03 0.7139684512 0.0085125867 3080.6109
115 -217.4797088788 0.163E-03 0.7143813607 0.0085166547 3086.7369
117 -217.4797119427 0.155E-03 0.7143215935 0.0085197187 3111.1912
120 -217.4796750379 0.153E-03 0.7137148864 0.0085183809 3191.2505
121 -217.4796530141 0.153E-03 0.7133690966 0.0085176834 3203.3029
123 -217.4796593812 0.153E-03 0.7136202361 0.0085166307 3212.8116
124 -217.4796369159 0.153E-03 0.7133725529 0.0085151811 3276.3088
125 -217.4796550002 0.153E-03 0.7135309731 0.0085175190 3300.6594
126 -217.4796697319 0.152E-03 0.7137370361 0.0085183800 3325.0372
128 -217.4796919121 0.143E-03 0.7137633506 0.0085215960 3338.1189
129 -217.4797090954 0.143E-03 0.7140276859 0.0085227511 3349.2729
131 -217.4797127381 0.141E-03 0.7139689206 0.0085237459 3389.6338
135 -217.4797295584 0.137E-03 0.7141331719 0.0085262543 3445.0986
137 -217.4797265573 0.136E-03 0.7141007740 0.0085265339 3492.6778
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.422237 GB ] [ VIRT MEM : 12.741127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9235.790333 s ] [ CPU TIME: 655404.326742 s ] <<<<< ..
* Number of generators 2621381
.. >>>>> [ RES MEM : 8.422237 GB ] [ VIRT MEM : 12.741127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9235.796417 s ] [ CPU TIME: 655404.763632 s ] <<<<< ..
* Number of selectors 2621381
* 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 0.8913294091915205
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.40606830
# PT2 -0.07365825 0.00013578
# rPT2 -0.07303551 0.00013463
#
# E+PT2 -217.47972656 0.00013578
# E+rPT2 -217.47910382 0.00013463
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 9.236697884958349E-004
E = -217.406068304192
Variance = 0.714100773966963
PT norm = 9.233923281942247E-002
PT2 = -7.365825311700940E-002
rPT2 = -7.303551333536032E-002
E+PT2 = -217.479726557309 +/- 1.357797843186335E-004
E+rPT2 = -217.479103817528 +/- 1.346318413569042E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.83930994506
Vee = 439.669339434270
Vecp = 0.000000000000000E+000
T = 273.486882800577
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0736 -217.47413064
-0.0743 -217.48229402
-0.0755 -217.48588604
-0.0863 -217.48877137
-0.1243 -217.49079173
-0.1844 -217.49034774
-0.2540 -217.48978134
=========== ===================
* Number of unique beta determinants 769994
* Number of unique alpha determinants 782128
.. >>>>> [ RES MEM : 7.387413 GB ] [ VIRT MEM : 12.998096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9493.357309 s ] [ CPU TIME: 673355.724251 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) 9.263777080923319
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4060683043 0.000924 0.686E-04
2 -217.4065976173 0.001080 0.135E-05
3 -217.4065996661 0.001085 0.256E-06
4 -217.4065999920 0.001090 0.746E-08
5 -217.4066000210 0.001093 0.126E-08
6 -217.4066000243 0.001093 0.514E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.350056 GB ] [ VIRT MEM : 18.834972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10995.430117 s ] [ CPU TIME: 778259.557176 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.209621 GB ] [ VIRT MEM : 12.817379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10995.868400 s ] [ CPU TIME: 778266.363048 s ] <<<<< ..
* Energy of state 1 -217.4066000242924
* S^2 of state 1 0.1092966612853162E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.888329 GB ] [ VIRT MEM : 11.835159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11054.938196 s ] [ CPU TIME: 778931.154471 s ] <<<<< ..
* Number of generators 5242701
.. >>>>> [ RES MEM : 6.888329 GB ] [ VIRT MEM : 11.835159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11054.950415 s ] [ CPU TIME: 778932.032143 s ] <<<<< ..
* Number of selectors 5242701
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -217.4066000242924
.. >>>>> [ RES MEM : 7.883060 GB ] [ VIRT MEM : 12.832253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11058.557690 s ] [ CPU TIME: 779116.309457 s ] <<<<< ..
* Number of generators 5242701
.. >>>>> [ RES MEM : 7.883060 GB ] [ VIRT MEM : 12.832253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11058.569199 s ] [ CPU TIME: 779116.320879 s ] <<<<< ..
* Number of selectors 5242701
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6772513
* Number of fragmented tasks 29686
* Number of threads for PT2 72
* Memory (Gb) 41.48091743987054
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4792700466 0.158E-02 0.7031690659 0.0084765067 635.3578
4 -217.4802705514 0.158E-02 0.7139395860 0.0085640696 783.8257
5 -217.4801095942 0.121E-02 0.7127479260 0.0085253721 878.1525
6 -217.4803985354 0.102E-02 0.7134190192 0.0085720426 1044.4728
7 -217.4804944310 0.828E-03 0.7152680357 0.0085612178 1154.3558
8 -217.4799207624 0.928E-03 0.7076927375 0.0085185611 1245.3383
9 -217.4801301249 0.843E-03 0.7129273221 0.0085126975 1357.3636
10 -217.4802006261 0.798E-03 0.7174372212 0.0084807132 1374.7203
11 -217.4801765965 0.721E-03 0.7159953957 0.0084862214 1497.8650
12 -217.4801821716 0.656E-03 0.7167413457 0.0084813720 1611.4509
13 -217.4799479204 0.648E-03 0.7154884487 0.0084518374 1697.4948
14 -217.4800432046 0.607E-03 0.7150516404 0.0084784472 1849.3349
15 -217.4801519596 0.575E-03 0.7156954918 0.0084889850 1962.3949
17 -217.4804701404 0.563E-03 0.7203631731 0.0085095150 1964.4209
18 -217.4805487342 0.536E-03 0.7214315704 0.0085134288 2058.7459
19 -217.4805582377 0.523E-03 0.7213264187 0.0085158314 2226.1076
20 -217.4804529929 0.507E-03 0.7198139671 0.0085051767 2351.3448
22 -217.4803753375 0.492E-03 0.7193196452 0.0084989760 2457.3168
23 -217.4802942231 0.477E-03 0.7182623836 0.0084932634 2500.2998
24 -217.4802773750 0.457E-03 0.7180236690 0.0084897940 2683.6509
25 -217.4801918510 0.447E-03 0.7166459173 0.0084838429 2702.3288
27 -217.4800992381 0.446E-03 0.7154271089 0.0084826049 2792.9098
28 -217.4801254146 0.430E-03 0.7155354520 0.0084860573 2946.6468
29 -217.4801199462 0.415E-03 0.7153004981 0.0084857487 3047.8509
30 -217.4801773157 0.416E-03 0.7154532934 0.0084936027 3099.6979
31 -217.4801592978 0.403E-03 0.7159184710 0.0084869913 3183.5940
32 -217.4801202336 0.392E-03 0.7149290592 0.0084920767 3346.1650
33 -217.4801366775 0.380E-03 0.7153482321 0.0084926273 3399.5795
34 -217.4801345965 0.369E-03 0.7151933099 0.0084932664 3482.5418
35 -217.4802053864 0.365E-03 0.7157837665 0.0085021461 3556.2653
36 -217.4802775516 0.362E-03 0.7165734224 0.0085077871 3633.8446
37 -217.4802406574 0.354E-03 0.7162016712 0.0085015567 3699.2398
38 -217.4802653871 0.345E-03 0.7166257174 0.0085030372 3723.2919
39 -217.4802918748 0.337E-03 0.7166598365 0.0085079169 3750.9908
40 -217.4802846034 0.329E-03 0.7163646286 0.0085108805 3850.3624
41 -217.4801893477 0.335E-03 0.7152487471 0.0085030852 3936.3757
42 -217.4801271862 0.333E-03 0.7144858815 0.0084977835 4057.9259
43 -217.4801398815 0.325E-03 0.7143779833 0.0085018862 4182.7688
45 -217.4802356031 0.305E-03 0.7156029981 0.0085079895 4277.4338
46 -217.4802135850 0.299E-03 0.7156531885 0.0085029954 4305.8458
47 -217.4802566648 0.296E-03 0.7163261268 0.0085043596 4328.3798
48 -217.4803098228 0.294E-03 0.7171771466 0.0085068645 4469.9050
49 -217.4802293441 0.299E-03 0.7161403620 0.0084993654 4510.7072
50 -217.4802214089 0.293E-03 0.7160855230 0.0085003981 4606.3778
51 -217.4802204131 0.288E-03 0.7159987373 0.0085013528 4626.7838
52 -217.4801733841 0.286E-03 0.7152835490 0.0084979017 4709.7904
54 -217.4801877102 0.276E-03 0.7155830762 0.0084985761 4797.0638
55 -217.4801327177 0.276E-03 0.7149654505 0.0084935943 4849.8008
56 -217.4801542822 0.265E-03 0.7155738162 0.0084877232 4864.7863
57 -217.4801624398 0.260E-03 0.7157257430 0.0084869510 4868.9449
58 -217.4802168412 0.261E-03 0.7164880737 0.0084892800 4965.5622
59 -217.4801557797 0.264E-03 0.7157308811 0.0084845251 5021.0032
60 -217.4802038189 0.264E-03 0.7164925771 0.0084884935 5025.9534
61 -217.4801536451 0.264E-03 0.7157737728 0.0084850444 5151.4036
62 -217.4801148486 0.263E-03 0.7151014328 0.0084831164 5155.7819
63 -217.4801186682 0.259E-03 0.7149214131 0.0084859570 5284.9428
64 -217.4801110428 0.255E-03 0.7145907162 0.0084877261 5295.8669
67 -217.4800767597 0.245E-03 0.7144958845 0.0084832318 5319.9804
68 -217.4800502740 0.242E-03 0.7140356144 0.0084818491 5376.8188
69 -217.4800943926 0.244E-03 0.7144014050 0.0084886479 5425.4538
70 -217.4801283100 0.243E-03 0.7149042596 0.0084917291 5496.7038
71 -217.4800935295 0.242E-03 0.7143154138 0.0084901980 5571.7316
72 -217.4801357522 0.242E-03 0.7149500504 0.0084916196 5590.4664
74 -217.4801565852 0.236E-03 0.7147074534 0.0084992333 5688.9878
75 -217.4801776651 0.234E-03 0.7150823261 0.0085003726 5723.2498
76 -217.4801412309 0.233E-03 0.7143725712 0.0085005643 5765.5178
77 -217.4801364553 0.230E-03 0.7142306295 0.0084999190 5884.1998
78 -217.4801283504 0.228E-03 0.7142333074 0.0084983592 5974.2409
80 -217.4801068209 0.225E-03 0.7137780192 0.0085000038 6034.0019
82 -217.4800316921 0.226E-03 0.7128290834 0.0084932093 6115.5948
83 -217.4800278527 0.224E-03 0.7125985070 0.0084942059 6146.1779
84 -217.4799951073 0.209E-03 0.7123366451 0.0084908556 6221.8900
85 -217.4800121972 0.207E-03 0.7127271307 0.0084899791 6304.3029
86 -217.4800216825 0.205E-03 0.7130635126 0.0084889691 6376.8430
87 -217.4800494959 0.204E-03 0.7134277768 0.0084904077 6428.8155
89 -217.4800585055 0.202E-03 0.7135562479 0.0084905715 6493.1339
91 -217.4800180454 0.200E-03 0.7131729417 0.0084862560 6569.5689
92 -217.4800306137 0.198E-03 0.7131795796 0.0084881384 6604.4708
93 -217.4800117540 0.197E-03 0.7129528921 0.0084859146 6671.4029
96 -217.4799871252 0.192E-03 0.7127019148 0.0084810204 6730.9599
97 -217.4799569836 0.192E-03 0.7123179269 0.0084784185 6836.3638
100 -217.4800161059 0.172E-03 0.7133695534 0.0084793652 6863.2610
101 -217.4799953788 0.172E-03 0.7131013168 0.0084775491 6903.3538
103 -217.4799440328 0.173E-03 0.7123479360 0.0084746262 7006.4941
104 -217.4799237924 0.172E-03 0.7119929313 0.0084735940 7083.4599
105 -217.4799278071 0.171E-03 0.7121103326 0.0084737884 7144.9975
107 -217.4799146765 0.168E-03 0.7118128401 0.0084744036 7155.4902
108 -217.4799266564 0.167E-03 0.7120318589 0.0084745064 7164.6668
109 -217.4799216725 0.165E-03 0.7120377357 0.0084737848 7187.8549
111 -217.4798724155 0.166E-03 0.7113209852 0.0084699997 7281.2590
112 -217.4798940974 0.166E-03 0.7116317164 0.0084713306 7296.9799
113 -217.4798859071 0.165E-03 0.7115528753 0.0084709797 7350.6140
114 -217.4798570634 0.159E-03 0.7110360387 0.0084712557 7446.9758
116 -217.4798595049 0.157E-03 0.7111979811 0.0084697592 7456.3608
117 -217.4798396548 0.157E-03 0.7109260136 0.0084689505 7460.0729
118 -217.4798087667 0.159E-03 0.7105768255 0.0084661700 7506.3858
120 -217.4798130368 0.156E-03 0.7105975830 0.0084665589 7656.0786
123 -217.4798312428 0.154E-03 0.7109584911 0.0084669457 7799.7349
124 -217.4798216982 0.153E-03 0.7108641316 0.0084656548 7822.2582
125 -217.4798418010 0.153E-03 0.7110479557 0.0084683299 7980.6312
126 -217.4798320799 0.152E-03 0.7109542112 0.0084676071 7988.1203
127 -217.4798373800 0.151E-03 0.7110244635 0.0084673669 7998.9788
128 -217.4798292208 0.143E-03 0.7104989929 0.0084719921 8054.6819
129 -217.4798537840 0.144E-03 0.7109561168 0.0084724796 8076.6041
131 -217.4798305999 0.142E-03 0.7105167544 0.0084725207 8159.6844
132 -217.4798286941 0.141E-03 0.7104560662 0.0084723038 8161.9953
134 -217.4798321478 0.139E-03 0.7104231844 0.0084732479 8167.0176
135 -217.4798162640 0.139E-03 0.7101606770 0.0084727434 8208.2633
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.078335 GB ] [ VIRT MEM : 14.298210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19290.339784 s ] [ CPU TIME: 1367151.042009 s ] <<<<< ..
* Number of generators 5242701
.. >>>>> [ RES MEM : 10.078335 GB ] [ VIRT MEM : 14.298210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19290.350989 s ] [ CPU TIME: 1367151.053137 s ] <<<<< ..
* Number of selectors 5242701
* 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 0.8919914048690122
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.40660002
# PT2 -0.07321624 0.00013925
# rPT2 -0.07260111 0.00013808
#
# E+PT2 -217.47981626 0.00013925
# E+rPT2 -217.47920113 0.00013808
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 1.092966612853162E-003
E = -217.406600024292
Variance = 0.710160676997078
PT norm = 9.204750595891915E-002
PT2 = -7.321623968436497E-002
rPT2 = -7.260110911963250E-002
E+PT2 = -217.479816263977 +/- 1.392458289338274E-004
E+rPT2 = -217.479201133412 +/- 1.380759468727169E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.83740929505
Vee = 439.666409080151
Vecp = 0.000000000000000E+000
T = 273.487380784587
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0730 -217.49546534
-0.0736 -217.48305834
-0.0743 -217.48426580
-0.0755 -217.48609096
-0.0863 -217.48868194
-0.1243 -217.49071878
-0.1844 -217.49031919
=========== ===================
* Number of unique beta determinants 1382950
* Number of unique alpha determinants 1420028
.. >>>>> [ RES MEM : 10.982765 GB ] [ VIRT MEM : 17.646362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20190.143620 s ] [ CPU TIME: 1429288.541305 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485748
* Number of threads for diagonalization 72
* Memory(Gb) 18.10134177282453
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4066000245 0.001093 0.863E-04
2 -217.4072725914 0.001302 0.190E-05
3 -217.4072750890 0.001304 0.282E-06
4 -217.4072754720 0.001307 0.458E-08
5 -217.4072754887 0.001308 0.754E-09
6 -217.4072754908 0.001308 0.421E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.990528 GB ] [ VIRT MEM : 29.381180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25476.886913 s ] [ CPU TIME: 1795801.172426 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.709328 GB ] [ VIRT MEM : 17.349915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25477.751255 s ] [ CPU TIME: 1795807.804530 s ] <<<<< ..
* Energy of state 1 -217.4072754907540
* S^2 of state 1 0.1308453214753000E-02
* Saved determinants 10485748
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.307602 GB ] [ VIRT MEM : 13.544731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25597.021138 s ] [ CPU TIME: 1797064.065211 s ] <<<<< ..
* Number of generators 10485374
.. >>>>> [ RES MEM : 9.307602 GB ] [ VIRT MEM : 13.544731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25597.044224 s ] [ CPU TIME: 1797065.723672 s ] <<<<< ..
* Number of selectors 10485374
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -217.4072754907540
.. >>>>> [ RES MEM : 10.342533 GB ] [ VIRT MEM : 14.578918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25603.804308 s ] [ CPU TIME: 1797403.009837 s ] <<<<< ..
* Number of generators 10485374
.. >>>>> [ RES MEM : 10.342533 GB ] [ VIRT MEM : 14.578918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25603.826214 s ] [ CPU TIME: 1797403.031634 s ] <<<<< ..
* Number of selectors 10485374
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 12849749
* Number of fragmented tasks 29807
* Number of threads for PT2 72
* Memory (Gb) 41.24496683843434
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4797092204 0.638E-03 0.6975463737 0.0084166473 1318.7726
4 -217.4797231286 0.344E-03 0.6989535090 0.0084033535 1578.1868
5 -217.4794051141 0.428E-03 0.6950973272 0.0083935708 1841.3122
6 -217.4788593628 0.671E-03 0.6875207547 0.0083575039 2131.3387
7 -217.4792110130 0.671E-03 0.6928945255 0.0083956653 2403.2147
8 -217.4793938216 0.570E-03 0.6959247505 0.0084116402 2673.1355
9 -217.4795063660 0.514E-03 0.7001390257 0.0083876573 3047.8346
10 -217.4790568050 0.651E-03 0.6936259312 0.0083580928 3080.5187
11 -217.4791536581 0.595E-03 0.6964738879 0.0083494360 3337.7901
12 -217.4792700184 0.584E-03 0.6976896371 0.0083535811 3499.1480
13 -217.4792069836 0.540E-03 0.6971256781 0.0083422444 3879.2009
14 -217.4793316729 0.515E-03 0.6991299859 0.0083515723 4046.7417
15 -217.4792374738 0.488E-03 0.6982718935 0.0083426391 4308.4067
17 -217.4794158736 0.447E-03 0.7013453351 0.0083452343 4525.1625
18 -217.4795167613 0.433E-03 0.7021243758 0.0083580630 4789.5906
19 -217.4795467363 0.410E-03 0.7029129589 0.0083607142 5079.6906
20 -217.4795510123 0.395E-03 0.7031571843 0.0083569886 5315.6817
22 -217.4794764638 0.377E-03 0.7019349339 0.0083529460 5601.9917
23 -217.4793412346 0.386E-03 0.6999050770 0.0083447796 5677.0497
24 -217.4795062127 0.405E-03 0.7017307209 0.0083600298 5988.3656
25 -217.4794678533 0.390E-03 0.7007584871 0.0083612527 6056.0453
26 -217.4796032923 0.399E-03 0.7023018135 0.0083766837 6082.5656
27 -217.4796478522 0.386E-03 0.7029423837 0.0083772082 6382.4654
28 -217.4797775124 0.394E-03 0.7051893026 0.0083842726 6723.1036
29 -217.4797478908 0.382E-03 0.7042269715 0.0083867676 6885.5756
30 -217.4798008198 0.372E-03 0.7045734448 0.0083957113 7059.1056
31 -217.4798661072 0.366E-03 0.7051675410 0.0084033633 7308.8946
32 -217.4798761157 0.355E-03 0.7055554046 0.0083996655 7514.9796
33 -217.4799087737 0.344E-03 0.7054558027 0.0084077580 7702.9706
34 -217.4798440338 0.340E-03 0.7042825090 0.0084063582 7824.0065
35 -217.4798995880 0.334E-03 0.7044807424 0.0084183173 8084.6766
36 -217.4798585139 0.328E-03 0.7043715814 0.0084085830 8292.7956
37 -217.4798376346 0.319E-03 0.7039923784 0.0084072485 8302.8403
38 -217.4799353507 0.326E-03 0.7049361510 0.0084166016 8470.9476
39 -217.4799391620 0.317E-03 0.7046838641 0.0084194062 8561.7076
40 -217.4800228597 0.321E-03 0.7057910810 0.0084254098 8725.4807
41 -217.4799685648 0.317E-03 0.7054378930 0.0084167320 8978.0946
42 -217.4799043372 0.316E-03 0.7048278694 0.0084091845 9275.4440
43 -217.4798441792 0.315E-03 0.7042140999 0.0084028385 9523.4406
45 -217.4798835216 0.306E-03 0.7047787717 0.0084053550 9649.4157
46 -217.4799234158 0.302E-03 0.7051456282 0.0084098630 9675.7244
47 -217.4798456361 0.300E-03 0.7047213414 0.0083962038 9944.9057
48 -217.4799094024 0.300E-03 0.7056337201 0.0084010506 9972.1867
49 -217.4798812219 0.295E-03 0.7049065016 0.0084027312 10179.4407
50 -217.4798472549 0.291E-03 0.7044266209 0.0084015495 10406.4447
51 -217.4798622245 0.286E-03 0.7046765860 0.0084026736 10489.5266
52 -217.4798117625 0.285E-03 0.7039036922 0.0084002603 10774.0036
53 -217.4798388366 0.281E-03 0.7041263169 0.0084035151 10793.5456
54 -217.4798477335 0.276E-03 0.7040607203 0.0084059751 11029.4488
55 -217.4798158148 0.272E-03 0.7034847369 0.0084056058 11178.5484
58 -217.4797725049 0.244E-03 0.7034251048 0.0083954743 11433.5143
60 -217.4797373150 0.238E-03 0.7032207625 0.0083916425 11555.4531
61 -217.4797287379 0.234E-03 0.7030906151 0.0083911290 11679.2511
62 -217.4797023619 0.232E-03 0.7027816084 0.0083892318 11698.2846
63 -217.4797135750 0.228E-03 0.7027619796 0.0083929209 12021.0797
65 -217.4797416157 0.224E-03 0.7031377731 0.0083957697 12089.8352
67 -217.4797765557 0.223E-03 0.7035791625 0.0083973351 12213.8691
68 -217.4798016074 0.221E-03 0.7039787272 0.0083996509 12280.2718
69 -217.4798180417 0.219E-03 0.7040995311 0.0084004806 12420.6256
70 -217.4798218465 0.215E-03 0.7040348994 0.0084024238 12512.3518
71 -217.4798246326 0.219E-03 0.7040438410 0.0084030315 12749.9168
74 -217.4798113419 0.210E-03 0.7036436723 0.0084042098 12963.9427
75 -217.4798073660 0.208E-03 0.7036691927 0.0084040129 13060.7236
76 -217.4798388827 0.207E-03 0.7039241806 0.0084077017 13107.7556
77 -217.4798275010 0.205E-03 0.7038910935 0.0084052211 13336.1657
78 -217.4798134412 0.203E-03 0.7035524193 0.0084054537 13508.7887
79 -217.4797883635 0.202E-03 0.7033402029 0.0084016303 13513.7806
80 -217.4797628636 0.201E-03 0.7030971774 0.0083979850 13681.5500
81 -217.4797643536 0.198E-03 0.7031120833 0.0083977584 13881.0442
83 -217.4797618875 0.196E-03 0.7028689244 0.0083978053 13913.5465
84 -217.4797443355 0.194E-03 0.7026060205 0.0083963723 14135.9649
85 -217.4797388121 0.192E-03 0.7026351769 0.0083952222 14138.5189
86 -217.4797754506 0.196E-03 0.7030839940 0.0083978779 14384.6732
87 -217.4798593555 0.211E-03 0.7042576381 0.0084033806 14571.6007
88 -217.4798434563 0.209E-03 0.7039810655 0.0084023840 14604.4988
89 -217.4798780508 0.210E-03 0.7042723243 0.0084060981 14683.1527
91 -217.4798508604 0.206E-03 0.7039249371 0.0084046277 14886.2606
92 -217.4798552763 0.204E-03 0.7042393163 0.0084017303 15003.1855
95 -217.4799084864 0.200E-03 0.7048749698 0.0084071798 15112.9507
96 -217.4799007897 0.198E-03 0.7046198408 0.0084080512 15346.8047
97 -217.4799058204 0.196E-03 0.7047279265 0.0084084052 15422.9587
98 -217.4798437876 0.182E-03 0.7041315368 0.0084007890 15454.5116
100 -217.4798722499 0.182E-03 0.7047951191 0.0084003733 15635.2386
103 -217.4798371466 0.179E-03 0.7044879716 0.0083959071 15849.3316
104 -217.4798569108 0.178E-03 0.7046102557 0.0083986886 16004.8755
105 -217.4798534964 0.177E-03 0.7044215760 0.0083992501 16145.3496
109 -217.4798142243 0.174E-03 0.7036785977 0.0083976088 16353.8119
110 -217.4797786826 0.176E-03 0.7032306061 0.0083943683 16380.4866
111 -217.4797586864 0.176E-03 0.7029996801 0.0083921644 16420.8646
112 -217.4797656145 0.171E-03 0.7033691905 0.0083879130 16541.7516
113 -217.4797434558 0.171E-03 0.7031070202 0.0083858384 16759.3469
114 -217.4797421184 0.169E-03 0.7030541045 0.0083858561 16813.8106
115 -217.4797285254 0.168E-03 0.7028574285 0.0083853234 16894.1031
117 -217.4797111235 0.166E-03 0.7024678533 0.0083852045 16912.3570
118 -217.4796925770 0.166E-03 0.7023645039 0.0083826519 16949.9811
119 -217.4797168205 0.166E-03 0.7027189993 0.0083835696 16997.1539
120 -217.4796914416 0.167E-03 0.7023811401 0.0083816682 17230.3763
122 -217.4796716175 0.165E-03 0.7019569824 0.0083820036 17299.8346
123 -217.4796865708 0.164E-03 0.7020499826 0.0083838897 17452.3286
124 -217.4796656089 0.164E-03 0.7017139617 0.0083827409 17707.0527
125 -217.4796345317 0.154E-03 0.7015270829 0.0083788608 17791.9506
126 -217.4796452793 0.153E-03 0.7015924869 0.0083808742 17967.9346
128 -217.4796532401 0.151E-03 0.7019243914 0.0083789229 18165.6265
129 -217.4796682357 0.151E-03 0.7022102182 0.0083792144 18177.8817
131 -217.4796509570 0.149E-03 0.7019005393 0.0083787620 18369.0671
132 -217.4796490911 0.148E-03 0.7018545232 0.0083789647 18393.7766
134 -217.4796565689 0.146E-03 0.7021145121 0.0083782143 18462.9976
135 -217.4796500134 0.145E-03 0.7019922417 0.0083782472 18642.1139
137 -217.4796935172 0.147E-03 0.7023264153 0.0083841582 18823.4201
138 -217.4796855930 0.147E-03 0.7022351265 0.0083832020 18954.2376
139 -217.4796935953 0.146E-03 0.7023954868 0.0083835161 19045.6327
141 -217.4796964653 0.142E-03 0.7025963387 0.0083821267 19076.0766
142 -217.4796983168 0.141E-03 0.7025717407 0.0083825620 19125.8967
143 -217.4796849894 0.141E-03 0.7024946690 0.0083811003 19217.8802
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.920780 GB ] [ VIRT MEM : 17.207802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44860.206003 s ] [ CPU TIME: 3172182.054871 s ] <<<<< ..
* Number of generators 10485374
.. >>>>> [ RES MEM : 12.920780 GB ] [ VIRT MEM : 17.207802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44860.228055 s ] [ CPU TIME: 3172182.076818 s ] <<<<< ..
* Number of selectors 10485374
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485748
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.40727549
# PT2 -0.07240950 0.00014076
# rPT2 -0.07180767 0.00013959
#
# E+PT2 -217.47968499 0.00014076
# E+rPT2 -217.47908316 0.00013959
# ============ =============================
N_det = 10485748
N_states = 1
* State 1
< S^2 > = 1.308453214753000E-003
E = -217.407275490754
Variance = 0.702494669016390
PT norm = 9.154834946932471E-002
PT2 = -7.240949868136393E-002
rPT2 = -7.180767138584773E-002
E+PT2 = -217.479684989435 +/- 1.407554848561360E-004
E+rPT2 = -217.479083162140 +/- 1.395856039106428E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.83606138586
Vee = 439.663478416323
Vecp = 0.000000000000000E+000
T = 273.488288072762
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0726 -217.46840653
-0.0730 -217.47673945
-0.0736 -217.47759415
-0.0743 -217.48037241
-0.0755 -217.48339862
-0.0863 -217.48819598
-0.1243 -217.49055183
=========== ===================
Wall time: 12:28:15
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