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update output and new calculation pyridine and pyrimidine
2020-11-08 12:08:44 +01:00
Date: 06/11/2020 00:13:36
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyridazine
Task server running : tcp://172.28.1.76:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001066 s ] [ CPU TIME: 0.144917 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005822 s ] [ CPU TIME: 0.433992 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.019166 s ] [ CPU TIME: 1.258999 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021685 s ] [ CPU TIME: 1.414430 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026636 s ] [ CPU TIME: 1.706887 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030410 s ] [ CPU TIME: 1.939809 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011497 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035697 s ] [ CPU TIME: 2.237488 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039830 s ] [ CPU TIME: 2.475628 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043813 s ] [ CPU TIME: 2.729048 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045036 s ] [ CPU TIME: 2.808854 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013195 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123999 s ] [ CPU TIME: 6.620618 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013344 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128301 s ] [ CPU TIME: 6.894715 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013363 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131950 s ] [ CPU TIME: 7.126865 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013374 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134947 s ] [ CPU TIME: 7.317597 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 113.518476486206 MB
Number of AO integrals : 9772013
cpu time : 373.212602000000 s
wall time : 6.00282406806946 s ( x 62.1728369460655 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.129395 GB ] [ VIRT MEM : 5.192432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.074817 s ] [ CPU TIME: 376.490469 s ] <<<<< ..
Buffers : 39.22267 MB / core
52.72727 % in 4.42650389671326 s 170.280529022217 MB
95.45454 % in 5.78034806251526 s 173.416458129883 MB
Molecular integrals provided:
Size of MO map 173.084579467773 MB
Number of MO integrals: 8912486
cpu time : 394.080466000000 s
wall time : 6.67584085464478 s ( x 59.0308359022392 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.899353 GB ] [ VIRT MEM : 6.027222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.734390 s ] [ CPU TIME: 770.821562 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.899353 GB ] [ VIRT MEM : 6.027222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.735999 s ] [ CPU TIME: 770.932895 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.900139 GB ] [ VIRT MEM : 6.027222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.758963 s ] [ CPU TIME: 772.515312 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.900139 GB ] [ VIRT MEM : 6.027222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.759683 s ] [ CPU TIME: 772.565473 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.903156 GB ] [ VIRT MEM : 6.030209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.785245 s ] [ CPU TIME: 774.330003 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.903229 GB ] [ VIRT MEM : 6.030209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.841250 s ] [ CPU TIME: 778.211015 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.903229 GB ] [ VIRT MEM : 6.030209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.842020 s ] [ CPU TIME: 778.264686 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.903477 GB ] [ VIRT MEM : 6.033195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.843374 s ] [ CPU TIME: 778.358942 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.914547 GB ] [ VIRT MEM : 6.056656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.846101 s ] [ CPU TIME: 778.545139 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.914547 GB ] [ VIRT MEM : 6.056656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.846878 s ] [ CPU TIME: 778.599050 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.914547 GB ] [ VIRT MEM : 6.056656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.864113 s ] [ CPU TIME: 779.786106 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.914547 GB ] [ VIRT MEM : 6.056656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.864922 s ] [ CPU TIME: 779.842286 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.917885 GB ] [ VIRT MEM : 7.949242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.420608 s ] [ CPU TIME: 813.552170 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.917885 GB ] [ VIRT MEM : 7.949242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.438567 s ] [ CPU TIME: 814.107141 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.919811 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.501724 s ] [ CPU TIME: 818.049375 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.919811 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.530685 s ] [ CPU TIME: 820.100938 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.919811 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.632695 s ] [ CPU TIME: 827.297806 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.919811 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.659649 s ] [ CPU TIME: 829.206508 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.666848 s ] [ CPU TIME: 829.716053 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.667660 s ] [ CPU TIME: 829.773636 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.669175 s ] [ CPU TIME: 829.880696 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.670001 s ] [ CPU TIME: 829.939084 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.670348 s ] [ CPU TIME: 829.964011 s ] <<<<< ..
* Nuclear repulsion energy 208.2702930850542
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.671486 s ] [ CPU TIME: 830.043879 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.925098 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.680407 s ] [ CPU TIME: 830.675528 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.925098 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.681207 s ] [ CPU TIME: 830.732279 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.925098 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.682199 s ] [ CPU TIME: 830.802447 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.926022 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.694292 s ] [ CPU TIME: 831.651602 s ] <<<<< ..
* Energy of state 1 -262.6681549732060
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.926563 GB ] [ VIRT MEM : 8.018711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.784914 s ] [ CPU TIME: 838.059528 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.926563 GB ] [ VIRT MEM : 8.018711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.785802 s ] [ CPU TIME: 838.122543 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.926994 GB ] [ VIRT MEM : 8.021698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.787979 s ] [ CPU TIME: 838.276693 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.926994 GB ] [ VIRT MEM : 8.021698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.788433 s ] [ CPU TIME: 838.309120 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.926994 GB ] [ VIRT MEM : 8.021698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.788822 s ] [ CPU TIME: 838.336487 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6681549732060
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 98
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.929573 GB ] [ VIRT MEM : 8.032425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.826640 s ] [ CPU TIME: 840.528664 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.929817 GB ] [ VIRT MEM : 8.032425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.534288 s ] [ CPU TIME: 853.290469 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.931011 GB ] [ VIRT MEM : 8.032425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.540798 s ] [ CPU TIME: 853.732168 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.931046 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.584474 s ] [ CPU TIME: 856.737135 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2427136569154784E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.66815497
# PT2 -1.12326147 0.00000000
# rPT2 -0.70974333 0.00000000
#
# E+PT2 -263.79141644 0.00000000
# E+rPT2 -263.37789830 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.668154973206
Variance = 2.75469803752325
PT norm = 0.763302394671920
PT2 = -1.12326146763264
rPT2 = -0.709743326183170
E+PT2 = -263.791416440839 +/- 0.000000000000000E+000
E+rPT2 = -263.377898299389 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.931046 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.586488 s ] [ CPU TIME: 856.877802 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 = 208.270293085054
Ven = -1030.19305708131
Vee = 296.695581516512
Vecp = 0.000000000000000E+000
T = 262.559027506535
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.931080 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.638322 s ] [ CPU TIME: 860.460349 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.931080 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.641713 s ] [ CPU TIME: 860.688564 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.931080 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.644885 s ] [ CPU TIME: 860.900909 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.931515 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.670398 s ] [ CPU TIME: 862.645319 s ] <<<<< ..
* Energy of state 1 -262.7041238318717
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.931686 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.725311 s ] [ CPU TIME: 866.429323 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.931686 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.725675 s ] [ CPU TIME: 866.454986 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7041238318717
.. >>>>> [ RES MEM : 1.935207 GB ] [ VIRT MEM : 8.035416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.732590 s ] [ CPU TIME: 866.937389 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.935207 GB ] [ VIRT MEM : 8.035416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.732971 s ] [ CPU TIME: 866.964305 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) 0.5893142335116864E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -263.7325282986 0.00 2.6752418651 0.4781748950 0.4442
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.938278 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.197062 s ] [ CPU TIME: 882.742698 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.938278 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.197434 s ] [ CPU TIME: 882.768875 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 0.4691986474142537E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.70412383
# PT2 -1.02840447 0.00000000
# rPT2 -0.69572584 0.00000000
#
# E+PT2 -263.73252830 0.00000000
# E+rPT2 -263.39984967 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.704123831872
Variance = 2.67524186513078
PT norm = 0.691501912497516
PT2 = -1.02840446672074
rPT2 = -0.695725837455302
E+PT2 = -263.732528298592 +/- 0.000000000000000E+000
E+rPT2 = -263.399849669327 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.30385877986
Vee = 296.690252047395
Vecp = 0.000000000000000E+000
T = 262.639189815535
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7097 -264.48935547
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.938297 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.236727 s ] [ CPU TIME: 885.450040 s ] <<<<< ..
* Energy of state 1 -262.7232766963397
* S^2 of state 1 0.9966396092686236E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.938465 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.286823 s ] [ CPU TIME: 888.919340 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.938465 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.287198 s ] [ CPU TIME: 888.945965 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7232766963397
.. >>>>> [ RES MEM : 1.938465 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.291585 s ] [ CPU TIME: 889.251997 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.938465 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.291956 s ] [ CPU TIME: 889.278203 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) 0.5947294458746910E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -263.7053327086 0.00 2.6414395735 0.4249649219 0.4366
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.938797 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.747340 s ] [ CPU TIME: 906.165839 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.938797 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.747672 s ] [ CPU TIME: 906.189122 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 0.7191559512990219E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.72327670
# PT2 -0.98205601 0.00000000
# rPT2 -0.68917908 0.00000000
#
# E+PT2 -263.70533271 0.00000000
# E+rPT2 -263.41245578 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 9.966396092686236E-003
E = -262.723276696340
Variance = 2.64143957350766
PT norm = 0.651893336262593
PT2 = -0.982056012239126
rPT2 = -0.689179078846930
E+PT2 = -263.705332708579 +/- 0.000000000000000E+000
E+rPT2 = -263.412455775187 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.35560792602
Vee = 296.684656567999
Vecp = 0.000000000000000E+000
T = 262.677381576622
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6957 -264.73950401
-0.7097 -264.55742341
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.938839 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.799557 s ] [ CPU TIME: 909.755733 s ] <<<<< ..
* Energy of state 1 -262.7472172308437
* S^2 of state 1 0.3886342304221645E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 13
* Number of unique alpha determinants 13
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.938934 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.850554 s ] [ CPU TIME: 913.274239 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.938934 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.850930 s ] [ CPU TIME: 913.300956 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7472172308437
.. >>>>> [ RES MEM : 1.938934 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.855338 s ] [ CPU TIME: 913.608475 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.938934 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.855679 s ] [ CPU TIME: 913.632346 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) 0.6055598706007003E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -263.6716846814 0.00 2.5819520039 0.3782436554 0.5087
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.938942 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.381165 s ] [ CPU TIME: 934.294772 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.938942 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.381554 s ] [ CPU TIME: 934.321483 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 0.1033867640283498
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.74721723
# PT2 -0.92446745 0.00000000
# rPT2 -0.67075763 0.00000000
#
# E+PT2 -263.67168468 0.00000000
# E+rPT2 -263.41797486 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 3.886342304221645E-002
E = -262.747217230844
Variance = 2.58195200391137
PT norm = 0.615015166831211
PT2 = -0.924467450568218
rPT2 = -0.670757631950185
E+PT2 = -263.671684681412 +/- 0.000000000000000E+000
E+rPT2 = -263.417974862794 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.40547937083
Vee = 296.666678978506
Vecp = 0.000000000000000E+000
T = 262.721290076424
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6892 -263.61893465
-0.6957 -263.84397052
-0.7097 -264.10936326
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.939896 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.426529 s ] [ CPU TIME: 937.359204 s ] <<<<< ..
* Energy of state 1 -262.7684544573484
* S^2 of state 1 0.8128139576433898E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 18
* Number of unique alpha determinants 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.939968 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.476504 s ] [ CPU TIME: 940.787998 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.939968 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.476878 s ] [ CPU TIME: 940.816068 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7684544573484
.. >>>>> [ RES MEM : 1.939968 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.482305 s ] [ CPU TIME: 941.199707 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.939968 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.482675 s ] [ CPU TIME: 941.226060 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) 0.6272207200527191E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
37 -263.6513815424 0.00 2.5355445372 0.3466634837 0.6500
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.940254 GB ] [ VIRT MEM : 8.037827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.153236 s ] [ CPU TIME: 974.790636 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.940254 GB ] [ VIRT MEM : 8.037827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.153576 s ] [ CPU TIME: 974.810984 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 0.1307056521792060
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.76845446
# PT2 -0.88292709 0.00000000
# rPT2 -0.65564047 0.00000000
#
# E+PT2 -263.65138154 0.00000000
# E+rPT2 -263.42409493 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.128139576433898E-003
E = -262.768454457348
Variance = 2.53554453715791
PT norm = 0.588781354747724
PT2 = -0.882927085059000
rPT2 = -0.655640474214145
E+PT2 = -263.651381542407 +/- 0.000000000000000E+000
E+rPT2 = -263.424094931563 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.42875995733
Vee = 296.645071933798
Vecp = 0.000000000000000E+000
T = 262.744940481134
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6708 -263.68952610
-0.6892 -263.65018948
-0.6957 -263.77106818
-0.7097 -263.94972251
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.941067 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.195678 s ] [ CPU TIME: 977.539652 s ] <<<<< ..
* Energy of state 1 -262.7860933982538
* S^2 of state 1 0.2089835338764116E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 32
* Number of unique alpha determinants 32
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.941265 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.241382 s ] [ CPU TIME: 980.641761 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.941265 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.241724 s ] [ CPU TIME: 980.666184 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7860933982538
.. >>>>> [ RES MEM : 1.941265 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.245669 s ] [ CPU TIME: 980.945112 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.941265 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.245990 s ] [ CPU TIME: 980.968327 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) 0.6705424189567566E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
70 -263.6178481053 0.952E-02 2.4669383485 0.3147663167 1.0142
76 -263.6350495867 0.00 2.4900105010 0.3236875222 1.0737
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.942093 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.335661 s ] [ CPU TIME: 1044.451076 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.942093 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.336033 s ] [ CPU TIME: 1044.476464 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 0.1534101054733243
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.78609340
# PT2 -0.84895619 0.00000000
# rPT2 -0.64135695 0.00000000
#
# E+PT2 -263.63504959 0.00000000
# E+rPT2 -263.42745035 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.089835338764116E-002
E = -262.786093398254
Variance = 2.49001050102050
PT norm = 0.568935428865022
PT2 = -0.848956188460475
rPT2 = -0.641356947323986
E+PT2 = -263.635049586714 +/- 0.000000000000000E+000
E+rPT2 = -263.427450345578 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.44668465668
Vee = 296.625125205131
Vecp = 0.000000000000000E+000
T = 262.765172968237
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6556 -263.57811468
-0.6708 -263.63509403
-0.6892 -263.63472564
-0.6957 -263.71882128
-0.7097 -263.85313768
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.943329 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.385480 s ] [ CPU TIME: 1047.764911 s ] <<<<< ..
* Energy of state 1 -262.8091489471833
* S^2 of state 1 0.2327722021003817E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 64
* Number of unique alpha determinants 64
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.440088 s ] [ CPU TIME: 1051.415546 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.440465 s ] [ CPU TIME: 1051.441858 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8091489471833
.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.445011 s ] [ CPU TIME: 1051.759012 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.445379 s ] [ CPU TIME: 1051.785067 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) 0.7571858167648315E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
68 -263.6020176072 0.887E-02 2.4275098772 0.2896267404 1.1662
154 -263.6193844776 0.00 2.4353460210 0.2992579703 1.6989
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.159585 s ] [ CPU TIME: 1161.230435 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.159961 s ] [ CPU TIME: 1161.255814 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 0.1825631246412555
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.80914895
# PT2 -0.81023553 0.00000000
# rPT2 -0.62361405 0.00000000
#
# E+PT2 -263.61938448 0.00000000
# E+rPT2 -263.43276300 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.327722021003817E-002
E = -262.809148947183
Variance = 2.43534602103614
PT norm = 0.547044760758993
PT2 = -0.810235530417398
rPT2 = -0.623614054294863
E+PT2 = -263.619384477601 +/- 0.000000000000000E+000
E+rPT2 = -263.432763001478 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.44540248762
Vee = 296.589958685307
Vecp = 0.000000000000000E+000
T = 262.776001770074
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6414 -263.61948829
-0.6556 -263.60210829
-0.6708 -263.62393263
-0.6892 -263.62769104
-0.6957 -263.68628432
-0.7097 -263.78683232
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.950153 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.283728 s ] [ CPU TIME: 1169.915509 s ] <<<<< ..
* Energy of state 1 -262.8382174017781
* S^2 of state 1 0.2641476378373067E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 116
* Number of unique alpha determinants 116
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.950306 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.350993 s ] [ CPU TIME: 1174.505370 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.950306 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.351364 s ] [ CPU TIME: 1174.532607 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8382174017781
.. >>>>> [ RES MEM : 1.950306 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.356133 s ] [ CPU TIME: 1174.874414 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.950306 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.356509 s ] [ CPU TIME: 1174.901163 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) 0.9304726123809814E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4604526704 0.153 2.2730193618 0.2020184044 1.1301
212 -263.5931478636 0.419E-02 2.3430090792 0.2683654393 2.2009
313 -263.6001512141 0.00 2.3616839346 0.2709160942 2.7537
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.950390 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.128441 s ] [ CPU TIME: 1362.805073 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.950390 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.128829 s ] [ CPU TIME: 1362.830760 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 0.2192379986657649
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.83821740
# PT2 -0.76193381 0.00000000
# rPT2 -0.59951543 0.00000000
#
# E+PT2 -263.60015121 0.00000000
# E+rPT2 -263.43773283 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.641476378373067E-002
E = -262.838217401778
Variance = 2.36168393460220
PT norm = 0.520496007886785
PT2 = -0.761933812274034
rPT2 = -0.599515432793390
E+PT2 = -263.600151214052 +/- 0.000000000000000E+000
E+rPT2 = -263.437732834572 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.45623351152
Vee = 296.548682868079
Vecp = 0.000000000000000E+000
T = 262.799040156609
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6236 -263.56137026
-0.6414 -263.58395871
-0.6556 -263.58611053
-0.6708 -263.60232004
-0.6892 -263.61051050
-0.6957 -263.65216685
-0.7097 -263.72677708
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.350264 s ] [ CPU TIME: 1378.438328 s ] <<<<< ..
* Energy of state 1 -262.8761070261432
* S^2 of state 1 0.3223153125093237E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 204
* Number of unique alpha determinants 205
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.416223 s ] [ CPU TIME: 1382.730423 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.416624 s ] [ CPU TIME: 1382.759547 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8761070261432
.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.421359 s ] [ CPU TIME: 1383.098999 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.421762 s ] [ CPU TIME: 1383.128076 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) 0.1277046203613281E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4402510391 0.145 2.1508161519 0.1765241970 1.6114
265 -263.5744468251 0.488E-02 2.2369708623 0.2391460024 2.6572
411 -263.5767671466 0.453E-02 2.2534879648 0.2392294506 3.7218
552 -263.5794137552 0.399E-02 2.2571615384 0.2404139136 4.7643
626 -263.5814876421 0.00 2.2649775472 0.2410326545 5.2448
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.962700 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.686228 s ] [ CPU TIME: 1749.372100 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.962700 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.686611 s ] [ CPU TIME: 1749.396398 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 0.2662399086883785
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.87610703
# PT2 -0.70538062 0.00000000
# rPT2 -0.56838199 0.00000000
#
# E+PT2 -263.58148764 0.00000000
# E+rPT2 -263.44448902 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.223153125093237E-002
E = -262.876107026143
Variance = 2.26497754715553
PT norm = 0.490950765868891
PT2 = -0.705380615972144
rPT2 = -0.568381994954205
E+PT2 = -263.581487642115 +/- 0.000000000000000E+000
E+rPT2 = -263.444489021097 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.44953886077
Vee = 296.485681381709
Vecp = 0.000000000000000E+000
T = 262.817457367867
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5995 -263.56783212
-0.6236 -263.56524402
-0.6414 -263.57487052
-0.6556 -263.57794160
-0.6708 -263.58873512
-0.6892 -263.59650200
-0.6957 -263.62550518
=========== ===================
* Number of unique alpha determinants 345
* Number of unique beta determinants 345
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.734017 s ] [ CPU TIME: 1752.569576 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.734998 s ] [ CPU TIME: 1752.639067 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.736134 s ] [ CPU TIME: 1752.718983 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.736928 s ] [ CPU TIME: 1752.774861 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.737272 s ] [ CPU TIME: 1752.799518 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) 0.2841301262378693E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.8761776710 0.032244 0.222E-01
2 -262.9233373518 0.039969 0.244E-02
3 -262.9241571606 0.038884 0.880E-04
4 -262.9242609243 0.039344 0.343E-05
5 -262.9242659882 0.039297 0.166E-06
6 -262.9242662275 0.039296 0.489E-08
7 -262.9242662349 0.039298 0.103E-09
8 -262.9242662351 0.039299 0.209E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.964359 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.775954 s ] [ CPU TIME: 1755.527326 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.964359 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.776345 s ] [ CPU TIME: 1755.555492 s ] <<<<< ..
* Energy of state 1 -262.9242662350687
* S^2 of state 1 0.3929866618708183E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.964584 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.857115 s ] [ CPU TIME: 1760.377450 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.964584 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.857500 s ] [ CPU TIME: 1760.404632 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9242662350687
.. >>>>> [ RES MEM : 1.964848 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.867360 s ] [ CPU TIME: 1761.100346 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.964848 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.867757 s ] [ CPU TIME: 1761.128631 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1970378160476684E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5626702912 0.172E-03 2.1427940701 0.2073953447 2.3863
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.960567 GB ] [ VIRT MEM : 8.213482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.945829 s ] [ CPU TIME: 1966.770277 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.960567 GB ] [ VIRT MEM : 8.213482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.946203 s ] [ CPU TIME: 1966.794373 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3248368405576092
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.92426624
# PT2 -0.63839071 0.00016348
# rPT2 -0.52874741 0.00013541
#
# E+PT2 -263.56265695 0.00016348
# E+rPT2 -263.45301365 0.00013541
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.929866618708183E-002
E = -262.924266235069
Variance = 2.14308958789439
PT norm = 0.455372628346441
PT2 = -0.638390713381375
rPT2 = -0.528747412898922
E+PT2 = -263.562656948450 +/- 1.634832933648797E-004
E+rPT2 = -263.453013647968 +/- 1.354051157182725E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.43178698406
Vee = 296.402351635688
Vecp = 0.000000000000000E+000
T = 262.834876028249
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5684 -263.56673692
-0.5995 -263.56717494
-0.6236 -263.56612668
-0.6414 -263.57101169
-0.6556 -263.57335619
-0.6708 -263.58036974
-0.6892 -263.58641552
=========== ===================
* Number of unique alpha determinants 582
* Number of unique beta determinants 583
.. >>>>> [ RES MEM : 1.960758 GB ] [ VIRT MEM : 8.213482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.093556 s ] [ CPU TIME: 1976.430133 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5241930484771729E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9243115826 0.039263 0.247E-01
2 -262.9818061669 0.046853 0.197E-02
3 -262.9826473910 0.045565 0.856E-04
4 -262.9827525512 0.046203 0.267E-05
5 -262.9827570783 0.046168 0.138E-06
6 -262.9827573060 0.046167 0.348E-08
7 -262.9827573123 0.046169 0.825E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.964333 GB ] [ VIRT MEM : 8.215794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.134021 s ] [ CPU TIME: 1979.324337 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.964333 GB ] [ VIRT MEM : 8.215794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.134401 s ] [ CPU TIME: 1979.352157 s ] <<<<< ..
* Energy of state 1 -262.9827573122701
* S^2 of state 1 0.4616924171013186E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.963737 GB ] [ VIRT MEM : 8.214638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.413562 s ] [ CPU TIME: 1997.287295 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.963737 GB ] [ VIRT MEM : 8.214638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.413941 s ] [ CPU TIME: 1997.314970 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 82
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9827573122701
.. >>>>> [ RES MEM : 1.963737 GB ] [ VIRT MEM : 8.214638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.421975 s ] [ CPU TIME: 1997.890070 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.963737 GB ] [ VIRT MEM : 8.214638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.422350 s ] [ CPU TIME: 1997.917427 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 82
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3356729149818420E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5455376888 0.410E-03 1.9949112288 0.1721692329 4.1924
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.968079 GB ] [ VIRT MEM : 8.221321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.256803 s ] [ CPU TIME: 2331.884338 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.968079 GB ] [ VIRT MEM : 8.221321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.257183 s ] [ CPU TIME: 2331.909211 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 82
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3946577675786863
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.98275731
# PT2 -0.56250922 0.00047013
# rPT2 -0.47991408 0.00040110
#
# E+PT2 -263.54526653 0.00047013
# E+rPT2 -263.46267139 0.00040110
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.616924171013186E-002
E = -262.982757312270
Variance = 1.99363290998637
PT norm = 0.414854222876795
PT2 = -0.562509221025915
rPT2 = -0.479914076253975
E+PT2 = -263.545266533296 +/- 4.701299796654347E-004
E+rPT2 = -263.462671388524 +/- 4.010991935366738E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.49686047282
Vee = 296.349826631870
Vecp = 0.000000000000000E+000
T = 262.893983443620
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5287 -263.55758372
-0.5684 -263.56127653
-0.5995 -263.56305054
-0.6236 -263.56336787
-0.6414 -263.56656439
-0.6556 -263.56850206
-0.6708 -263.57330798
=========== ===================
* Number of unique alpha determinants 1032
* Number of unique beta determinants 1031
.. >>>>> [ RES MEM : 1.968304 GB ] [ VIRT MEM : 8.221321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.328255 s ] [ CPU TIME: 2336.532328 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) 0.9963426738977432E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9827936852 0.046170 0.259E-01
2 -263.0479050906 0.047029 0.208E-02
3 -263.0489217968 0.044980 0.965E-04
4 -263.0490546956 0.045052 0.317E-05
5 -263.0490605160 0.044999 0.180E-06
6 -263.0490608058 0.044996 0.560E-08
7 -263.0490608160 0.044998 0.139E-09
8 -263.0490608163 0.044998 0.311E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.976021 GB ] [ VIRT MEM : 8.224777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.400233 s ] [ CPU TIME: 2341.534362 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.976021 GB ] [ VIRT MEM : 8.224777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.400655 s ] [ CPU TIME: 2341.564626 s ] <<<<< ..
* Energy of state 1 -263.0490608162664
* S^2 of state 1 0.4499813706926146E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.975395 GB ] [ VIRT MEM : 8.223621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.601592 s ] [ CPU TIME: 2351.879100 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.975395 GB ] [ VIRT MEM : 8.223621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.602003 s ] [ CPU TIME: 2351.908805 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 99
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0490608162664
.. >>>>> [ RES MEM : 1.975395 GB ] [ VIRT MEM : 8.223621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.609317 s ] [ CPU TIME: 2352.426403 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.975395 GB ] [ VIRT MEM : 8.223621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.609672 s ] [ CPU TIME: 2352.451714 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 99
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6129368543624878E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5330492776 0.609E-03 1.8286620684 0.1382215391 7.9272
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.018200 GB ] [ VIRT MEM : 8.276188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.421120 s ] [ CPU TIME: 2974.355578 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.018200 GB ] [ VIRT MEM : 8.276188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.421526 s ] [ CPU TIME: 2974.384554 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 99
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4712994216691822
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.04906082
# PT2 -0.48418254 0.00017106
# rPT2 -0.42536989 0.00015028
#
# E+PT2 -263.53324336 0.00017106
# E+rPT2 -263.47443070 0.00015028
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.499813706926146E-002
E = -263.049060816266
Variance = 1.82953908897086
PT norm = 0.371836504089137
PT2 = -0.484182542657188
rPT2 = -0.425369887214782
E+PT2 = -263.533243358924 +/- 1.710592815063908E-004
E+rPT2 = -263.474430703481 +/- 1.502810631752439E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.48621918833
Vee = 296.249437112100
Vecp = 0.000000000000000E+000
T = 262.917428174907
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4799 -263.56613724
-0.5287 -263.56248100
-0.5684 -263.56287505
-0.5995 -263.56350382
-0.6236 -263.56361457
-0.6414 -263.56552693
-0.6556 -263.56684164
=========== ===================
* Number of unique alpha determinants 1801
* Number of unique beta determinants 1799
.. >>>>> [ RES MEM : 2.018829 GB ] [ VIRT MEM : 8.276188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.487949 s ] [ CPU TIME: 2979.032225 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) 0.1902533322572708E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0490645923 0.045000 0.254E-01
2 -263.1195990011 0.041373 0.170E-02
3 -263.1206166684 0.039709 0.954E-04
4 -263.1207503030 0.039905 0.306E-05
5 -263.1207558325 0.039900 0.234E-06
6 -263.1207562279 0.039884 0.131E-07
7 -263.1207562524 0.039885 0.508E-09
8 -263.1207562534 0.039885 0.158E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.031761 GB ] [ VIRT MEM : 8.285366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.632772 s ] [ CPU TIME: 2989.433857 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.029053 GB ] [ VIRT MEM : 8.280777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.633622 s ] [ CPU TIME: 2989.495345 s ] <<<<< ..
* Energy of state 1 -263.1207562533552
* S^2 of state 1 0.3988545058146064E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.029053 GB ] [ VIRT MEM : 8.280777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.077010 s ] [ CPU TIME: 3013.021452 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.029053 GB ] [ VIRT MEM : 8.280777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.077412 s ] [ CPU TIME: 3013.049894 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.1207562533552
.. >>>>> [ RES MEM : 2.028656 GB ] [ VIRT MEM : 8.276871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.086702 s ] [ CPU TIME: 3013.697912 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.028656 GB ] [ VIRT MEM : 8.276871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.087099 s ] [ CPU TIME: 3013.725950 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10682
* Number of fragmented tasks 442
* Number of threads for PT2 72
* Memory (Gb) 0.1167822659015656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5261407494 0.128E-02 1.6398145236 0.1076282363 7.5013
7 -263.5248790476 0.655E-03 1.6375030239 0.1071850608 8.6842
8 -263.5253200246 0.711E-03 1.6398552637 0.1072700642 9.7966
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.156731 GB ] [ VIRT MEM : 8.397667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.971651 s ] [ CPU TIME: 3787.670827 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.156731 GB ] [ VIRT MEM : 8.397667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.972055 s ] [ CPU TIME: 3787.700235 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5523810146112609
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.12075625
# PT2 -0.40456377 0.00071056
# rPT2 -0.36537046 0.00064172
#
# E+PT2 -263.52532002 0.00071056
# E+rPT2 -263.48612671 0.00064172
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.988545058146064E-002
E = -263.120756253355
Variance = 1.63985526366688
PT norm = 0.327521089686452
PT2 = -0.404563771205252
rPT2 = -0.365370458652670
E+PT2 = -263.525320024560 +/- 7.105563456203315E-004
E+rPT2 = -263.486126712008 +/- 6.417190969038873E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.54657137942
Vee = 296.189854098530
Vecp = 0.000000000000000E+000
T = 262.965667942482
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4254 -263.55735032
-0.4799 -263.56107184
-0.5287 -263.56079815
-0.5684 -263.56140559
-0.5995 -263.56203303
-0.6236 -263.56229531
-0.6414 -263.56365207
=========== ===================
* Number of unique alpha determinants 3194
* Number of unique beta determinants 3192
.. >>>>> [ RES MEM : 2.157108 GB ] [ VIRT MEM : 8.393761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.067904 s ] [ CPU TIME: 3794.476291 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) 0.3672079369425774E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1207826184 0.039880 0.234E-01
2 -263.1924595989 0.032907 0.142E-02
3 -263.1934633599 0.031504 0.941E-04
4 -263.1936015468 0.031539 0.274E-05
5 -263.1936070105 0.031521 0.197E-06
6 -263.1936073589 0.031510 0.108E-07
7 -263.1936073797 0.031511 0.483E-09
8 -263.1936073807 0.031511 0.183E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.175003 GB ] [ VIRT MEM : 8.417553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.436131 s ] [ CPU TIME: 3820.923567 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.166882 GB ] [ VIRT MEM : 8.403683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.437708 s ] [ CPU TIME: 3821.037201 s ] <<<<< ..
* Energy of state 1 -263.1936073806766
* S^2 of state 1 0.3151146883621199E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.170715 GB ] [ VIRT MEM : 8.403683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.862061 s ] [ CPU TIME: 3838.961536 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.170715 GB ] [ VIRT MEM : 8.403683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.862508 s ] [ CPU TIME: 3838.993348 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.1936073806766
.. >>>>> [ RES MEM : 2.169876 GB ] [ VIRT MEM : 8.399776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.874142 s ] [ CPU TIME: 3839.828948 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.169876 GB ] [ VIRT MEM : 8.399776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.874587 s ] [ CPU TIME: 3839.861007 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21696
* Number of fragmented tasks 608
* Number of threads for PT2 72
* Memory (Gb) 0.2277225911617279
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5264188429 0.763E-03 1.4572845942 0.0813817274 10.1012
7 -263.5245536650 0.761E-03 1.4446253352 0.0811342752 11.2019
8 -263.5245069491 0.676E-03 1.4447548222 0.0810989391 13.0890
9 -263.5242197718 0.663E-03 1.4438798822 0.0810157411 14.1768
12 -263.5241674976 0.603E-03 1.4445760705 0.0809659061 15.6988
13 -263.5241578401 0.554E-03 1.4441657547 0.0809736098 16.8351
15 -263.5243286362 0.564E-03 1.4444396464 0.0810375145 18.9067
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.387920 GB ] [ VIRT MEM : 8.587315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.860900 s ] [ CPU TIME: 5192.293086 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.387920 GB ] [ VIRT MEM : 8.587315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.861324 s ] [ CPU TIME: 5192.323672 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6312607245620910
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.19360738
# PT2 -0.33072126 0.00056373
# rPT2 -0.30592949 0.00052148
#
# E+PT2 -263.52432864 0.00056373
# E+rPT2 -263.49953687 0.00052148
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.151146883621199E-002
E = -263.193607380677
Variance = 1.44443964642532
PT norm = 0.284670888077037
PT2 = -0.330721255473503
rPT2 = -0.305929489987022
E+PT2 = -263.524328636150 +/- 5.637343960839920E-004
E+rPT2 = -263.499536870664 +/- 5.214753313487427E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.54880986786
Vee = 296.082754990141
Vecp = 0.000000000000000E+000
T = 263.002154411987
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3654 -263.56855598
-0.4254 -263.56352873
-0.4799 -263.56351424
-0.5287 -263.56276094
-0.5684 -263.56277691
-0.5995 -263.56298901
-0.6236 -263.56305919
=========== ===================
* Number of unique alpha determinants 5631
* Number of unique beta determinants 5630
.. >>>>> [ RES MEM : 2.390343 GB ] [ VIRT MEM : 8.587315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.056399 s ] [ CPU TIME: 5206.138106 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) 0.7108071446418762E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1936113807 0.031507 0.200E-01
2 -263.2610857028 0.023564 0.100E-02
3 -263.2620300302 0.022703 0.106E-03
4 -263.2621698561 0.022795 0.310E-05
5 -263.2621760876 0.022790 0.246E-06
6 -263.2621765535 0.022784 0.144E-07
7 -263.2621765847 0.022784 0.724E-09
8 -263.2621765863 0.022784 0.369E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.427559 GB ] [ VIRT MEM : 8.638596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.122950 s ] [ CPU TIME: 5282.734700 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.411266 GB ] [ VIRT MEM : 8.610756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.125645 s ] [ CPU TIME: 5282.928683 s ] <<<<< ..
* Energy of state 1 -263.2621765863171
* S^2 of state 1 0.2278376621862361E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.395779 GB ] [ VIRT MEM : 8.593006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.801734 s ] [ CPU TIME: 5310.906075 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.395779 GB ] [ VIRT MEM : 8.593006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.802224 s ] [ CPU TIME: 5310.941770 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.2621765863171
.. >>>>> [ RES MEM : 2.396809 GB ] [ VIRT MEM : 8.593006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.816499 s ] [ CPU TIME: 5311.965569 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.396809 GB ] [ VIRT MEM : 8.593006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.816968 s ] [ CPU TIME: 5312.000348 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 54382
* Number of fragmented tasks 11118
* Number of threads for PT2 72
* Memory (Gb) 0.4496032416820526
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5264279676 0.185E-02 1.2515757081 0.0595625236 12.0115
6 -263.5270339739 0.112E-02 1.2537161213 0.0596919934 17.7780
9 -263.5273986802 0.889E-03 1.2568360850 0.0597130191 18.7988
11 -263.5277175906 0.793E-03 1.2596267054 0.0597350221 20.1572
12 -263.5278243944 0.723E-03 1.2596150498 0.0597737195 21.8908
14 -263.5279124173 0.639E-03 1.2602076645 0.0597864630 24.6408
17 -263.5282422356 0.557E-03 1.2607124434 0.0599080076 26.6398
18 -263.5280809355 0.550E-03 1.2599372666 0.0598700348 28.0718
19 -263.5282550273 0.549E-03 1.2612466471 0.0598898684 30.1830
20 -263.5279783295 0.646E-03 1.2601408080 0.0598258650 33.2309
24 -263.5280299253 0.530E-03 1.2599249559 0.0598547533 34.6371
25 -263.5279518157 0.514E-03 1.2596321073 0.0598332949 36.0298
27 -263.5278414560 0.490E-03 1.2588072719 0.0598193912 38.2259
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.652309 GB ] [ VIRT MEM : 8.798191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.217366 s ] [ CPU TIME: 8048.788870 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.652309 GB ] [ VIRT MEM : 8.798191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.217846 s ] [ CPU TIME: 8048.823827 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7026358845432795
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.26217659
# PT2 -0.26566487 0.00049017
# rPT2 -0.25066995 0.00046250
#
# E+PT2 -263.52784146 0.00049017
# E+rPT2 -263.51284653 0.00046250
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.278376621862361E-002
E = -263.262176586317
Variance = 1.25880727190331
PT norm = 0.244580030171542
PT2 = -0.265664869704414
rPT2 = -0.250669946144276
E+PT2 = -263.527841456022 +/- 4.901713643112028E-004
E+rPT2 = -263.512846532461 +/- 4.625046195609734E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.52230230482
Vee = 295.970540902804
Vecp = 0.000000000000000E+000
T = 263.019291730645
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3059 -263.57322221
-0.3654 -263.57106680
-0.4254 -263.56744108
-0.4799 -263.56643426
-0.5287 -263.56537797
-0.5684 -263.56499511
-0.5995 -263.56488340
=========== ===================
* Number of unique alpha determinants 10535
* Number of unique beta determinants 10534
.. >>>>> [ RES MEM : 2.657818 GB ] [ VIRT MEM : 8.802101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.693927 s ] [ CPU TIME: 8082.967562 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) 0.1398891806602478
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2621788834 0.022786 0.152E-01
2 -263.3187087704 0.013884 0.599E-03
3 -263.3195354466 0.013447 0.105E-03
4 -263.3196518568 0.013534 0.282E-05
5 -263.3196581799 0.013535 0.196E-06
6 -263.3196585830 0.013532 0.105E-07
7 -263.3196586072 0.013531 0.505E-09
8 -263.3196586084 0.013531 0.242E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.727161 GB ] [ VIRT MEM : 8.900742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.110268 s ] [ CPU TIME: 8328.328802 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.694187 GB ] [ VIRT MEM : 8.845070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.115199 s ] [ CPU TIME: 8328.683422 s ] <<<<< ..
* Energy of state 1 -263.3196586084104
* S^2 of state 1 0.1353118163241286E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.661667 GB ] [ VIRT MEM : 8.807957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.300356 s ] [ CPU TIME: 8375.085785 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.661667 GB ] [ VIRT MEM : 8.807957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.300952 s ] [ CPU TIME: 8375.128846 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.3196586084104
.. >>>>> [ RES MEM : 2.671505 GB ] [ VIRT MEM : 8.817745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.329652 s ] [ CPU TIME: 8377.189546 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.671505 GB ] [ VIRT MEM : 8.817745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.330219 s ] [ CPU TIME: 8377.230723 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 120462
* Number of fragmented tasks 16484
* Number of threads for PT2 72
* Memory (Gb) 0.8933645427227020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5288529602 0.994E-03 1.0648173569 0.0436804192 14.8692
4 -263.5300650534 0.114E-02 1.0743518255 0.0438041951 18.7152
5 -263.5297449925 0.925E-03 1.0742977238 0.0436993446 20.2954
6 -263.5299948520 0.790E-03 1.0740964215 0.0438128824 23.5764
7 -263.5303835639 0.796E-03 1.0752466329 0.0439185337 24.9403
8 -263.5307571502 0.787E-03 1.0781966595 0.0439655715 27.1196
9 -263.5309023864 0.707E-03 1.0787737581 0.0439897976 29.7994
10 -263.5310255133 0.624E-03 1.0788322165 0.0440312687 31.3475
12 -263.5311826035 0.536E-03 1.0807282372 0.0440376047 35.3236
14 -263.5310103197 0.583E-03 1.0794476518 0.0440182656 39.1856
15 -263.5313342571 0.653E-03 1.0813552498 0.0440757855 41.4216
17 -263.5315316595 0.631E-03 1.0820829004 0.0441224068 45.3134
19 -263.5309517114 0.648E-03 1.0789559477 0.0440113921 46.9166
20 -263.5309922455 0.615E-03 1.0797568037 0.0440030229 50.1874
22 -263.5305472697 0.652E-03 1.0767240816 0.0439339799 52.3853
24 -263.5308361996 0.650E-03 1.0777744516 0.0440054496 53.8624
25 -263.5308595290 0.624E-03 1.0780337668 0.0440077353 55.3315
26 -263.5307044609 0.619E-03 1.0770309133 0.0439831979 56.9714
27 -263.5308789878 0.621E-03 1.0782503857 0.0440111576 60.5684
28 -263.5310401937 0.620E-03 1.0790842190 0.0440451217 62.1367
29 -263.5310995337 0.601E-03 1.0791781175 0.0440623066 64.0275
30 -263.5311188291 0.572E-03 1.0794934322 0.0440617321 66.3895
31 -263.5310952527 0.553E-03 1.0792859053 0.0440612394 67.4866
32 -263.5312021451 0.546E-03 1.0796711871 0.0440905240 68.6594
33 -263.5312601462 0.533E-03 1.0796196351 0.0441131172 70.1384
34 -263.5311970805 0.473E-03 1.0794420400 0.0440968120 73.4984
35 -263.5312400746 0.461E-03 1.0797234554 0.0441021098 74.5320
37 -263.5312374548 0.436E-03 1.0801142858 0.0440866890 76.2215
38 -263.5312194928 0.425E-03 1.0799382560 0.0440853806 77.3355
39 -263.5312302349 0.428E-03 1.0801551039 0.0440848746 79.2245
40 -263.5312752394 0.419E-03 1.0804107638 0.0440927792 81.4630
42 -263.5313093071 0.400E-03 1.0804702854 0.0441037517 84.0724
43 -263.5312966286 0.391E-03 1.0800220075 0.0441124394 86.2256
45 -263.5314460002 0.380E-03 1.0805318368 0.0441542392 89.2122
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.416660 GB ] [ VIRT MEM : 9.463051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.891919 s ] [ CPU TIME: 14768.772197 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.416660 GB ] [ VIRT MEM : 9.463051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.892504 s ] [ CPU TIME: 14768.813685 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7621070235773455
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.31965861
# PT2 -0.21178739 0.00037988
# rPT2 -0.20283152 0.00036381
#
# E+PT2 -263.53144600 0.00037988
# E+rPT2 -263.52249013 0.00036381
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.353118163241286E-002
E = -263.319658608410
Variance = 1.08053183682422
PT norm = 0.210129101229433
PT2 = -0.211787391823579
rPT2 = -0.202831520359668
E+PT2 = -263.531446000234 +/- 3.798782758486761E-004
E+rPT2 = -263.522490128770 +/- 3.638143308652699E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.51355112283
Vee = 295.880919437974
Vecp = 0.000000000000000E+000
T = 263.042679991395
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2507 -263.56337829
-0.3059 -263.56810169
-0.3654 -263.56872334
-0.4254 -263.56710570
-0.4799 -263.56650909
-0.5287 -263.56576940
-0.5684 -263.56544885
=========== ===================
* Number of unique beta determinants 21095
* Number of unique alpha determinants 21117
.. >>>>> [ RES MEM : 3.411037 GB ] [ VIRT MEM : 9.453373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.661202 s ] [ CPU TIME: 14895.666874 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) 0.2797926291823387
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3196595313 0.013531 0.989E-02
2 -263.3591366511 0.006802 0.320E-03
3 -263.3598724702 0.006577 0.495E-04
4 -263.3599313915 0.006610 0.411E-05
5 -263.3599381582 0.006614 0.487E-06
6 -263.3599389421 0.006614 0.289E-07
7 -263.3599390128 0.006614 0.223E-08
8 -263.3599390180 0.006615 0.154E-09
9 -263.3599390184 0.006615 0.121E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.603443 GB ] [ VIRT MEM : 9.664951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.703371 s ] [ CPU TIME: 15971.554765 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.530212 GB ] [ VIRT MEM : 9.554104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.713325 s ] [ CPU TIME: 15972.270386 s ] <<<<< ..
* Energy of state 1 -263.3599390183907
* S^2 of state 1 0.6614663491597631E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.461430 GB ] [ VIRT MEM : 9.480370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.910839 s ] [ CPU TIME: 16035.113238 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.461430 GB ] [ VIRT MEM : 9.480370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.911620 s ] [ CPU TIME: 16035.169731 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3599390183907
.. >>>>> [ RES MEM : 3.474129 GB ] [ VIRT MEM : 9.494911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.968820 s ] [ CPU TIME: 16039.277343 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.474129 GB ] [ VIRT MEM : 9.494911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.969618 s ] [ CPU TIME: 16039.334870 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 241703
* Number of fragmented tasks 21530
* Number of threads for PT2 72
* Memory (Gb) 1.780887144804001
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5352703179 0.260E-02 0.9496106628 0.0343720011 29.6889
4 -263.5350823280 0.191E-02 0.9477425619 0.0343803699 37.8367
6 -263.5351938016 0.147E-02 0.9536381740 0.0342195162 40.9991
7 -263.5355596232 0.129E-02 0.9543511745 0.0343319472 46.5572
8 -263.5358041904 0.113E-02 0.9572209376 0.0343185949 52.7980
9 -263.5354812367 0.105E-02 0.9532115660 0.0343270247 53.8468
10 -263.5352118218 0.951E-03 0.9512126451 0.0342931639 56.3978
11 -263.5350418148 0.875E-03 0.9497177978 0.0342761132 58.4548
12 -263.5348155820 0.830E-03 0.9475961233 0.0342630837 64.9599
14 -263.5351450908 0.741E-03 0.9499725837 0.0343070859 73.2998
17 -263.5358022020 0.764E-03 0.9535085107 0.0344458039 76.2813
18 -263.5358065548 0.719E-03 0.9528818978 0.0344643847 78.6221
19 -263.5360026181 0.699E-03 0.9541010066 0.0344904014 81.7015
20 -263.5359433069 0.665E-03 0.9535510688 0.0344816022 86.1091
21 -263.5358598092 0.638E-03 0.9530325047 0.0344674705 88.5002
22 -263.5358807632 0.608E-03 0.9529493935 0.0344746735 94.6603
24 -263.5357672381 0.559E-03 0.9526346137 0.0344392299 95.7958
25 -263.5358434059 0.541E-03 0.9528193989 0.0344595819 100.6368
26 -263.5357424785 0.530E-03 0.9523883509 0.0344344057 101.9678
27 -263.5358436110 0.520E-03 0.9531089788 0.0344464448 104.5349
28 -263.5358490491 0.501E-03 0.9532005458 0.0344481640 107.9479
29 -263.5358114696 0.484E-03 0.9524434837 0.0344549017 111.2119
30 -263.5358563306 0.470E-03 0.9525398305 0.0344662275 114.9946
31 -263.5358390981 0.447E-03 0.9528812804 0.0344485477 121.7285
33 -263.5359585288 0.433E-03 0.9540772432 0.0344530250 126.2569
34 -263.5359370652 0.421E-03 0.9537488306 0.0344548437 128.8658
35 -263.5358830723 0.412E-03 0.9535679528 0.0344426474 131.2368
36 -263.5360242222 0.403E-03 0.9542721998 0.0344726223 134.0658
39 -263.5360301992 0.394E-03 0.9540290074 0.0344813246 136.7830
40 -263.5359706704 0.388E-03 0.9536154658 0.0344720532 141.1440
41 -263.5359317334 0.381E-03 0.9536326144 0.0344584196 145.3432
43 -263.5357823529 0.355E-03 0.9531556881 0.0344183441 149.1758
44 -263.5358163838 0.348E-03 0.9534745497 0.0344223295 154.3077
47 -263.5358655634 0.324E-03 0.9534206082 0.0344390959 160.4699
50 -263.5358082155 0.307E-03 0.9530435748 0.0344318664 165.3924
52 -263.5356372880 0.323E-03 0.9522971054 0.0343957978 172.6714
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.331387 GB ] [ VIRT MEM : 10.017845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 405.283892 s ] [ CPU TIME: 28416.887448 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.331387 GB ] [ VIRT MEM : 10.017845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 405.284681 s ] [ CPU TIME: 28416.943719 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 0.8025043229407188
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.35993902
# PT2 -0.17566471 0.00031886
# rPT2 -0.16982459 0.00030826
#
# E+PT2 -263.53560373 0.00031886
# E+rPT2 -263.52976361 0.00030826
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.614663491597631E-003
E = -263.359939018391
Variance = 0.952107656443203
PT norm = 0.185443083139112
PT2 = -0.175664710815388
rPT2 = -0.169824589719274
E+PT2 = -263.535603729206 +/- 3.188574422494152E-004
E+rPT2 = -263.529763608110 +/- 3.082567583300892E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.49153287481
Vee = 295.805495823867
Vecp = 0.000000000000000E+000
T = 263.055804947500
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2028 -263.56718653
-0.2507 -263.56506357
-0.3059 -263.56736937
-0.3654 -263.56801274
-0.4254 -263.56703309
-0.4799 -263.56661009
-0.5287 -263.56604349
=========== ===================
* Number of unique beta determinants 43523
* Number of unique alpha determinants 43427
.. >>>>> [ RES MEM : 4.400322 GB ] [ VIRT MEM : 10.084274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.096097 s ] [ CPU TIME: 28833.814976 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) 0.5632685869932175
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3599392268 0.006615 0.515E-02
2 -263.3815159778 0.003624 0.356E-03
3 -263.3822036602 0.003573 0.521E-04
4 -263.3823187854 0.003646 0.148E-04
5 -263.3823450439 0.003674 0.112E-05
6 -263.3823475285 0.003688 0.834E-07
7 -263.3823477305 0.003685 0.820E-08
8 -263.3823477468 0.003685 0.597E-09
9 -263.3823477483 0.003684 0.464E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.339161 GB ] [ VIRT MEM : 10.098293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 460.789362 s ] [ CPU TIME: 32349.579060 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.046253 GB ] [ VIRT MEM : 9.730606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 460.861152 s ] [ CPU TIME: 32354.735790 s ] <<<<< ..
* Energy of state 1 -263.3823477482879
* S^2 of state 1 0.3684049355089492E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.049271 GB ] [ VIRT MEM : 9.729504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 465.103626 s ] [ CPU TIME: 32450.113349 s ] <<<<< ..
* Number of generators 327675
.. >>>>> [ RES MEM : 4.049271 GB ] [ VIRT MEM : 9.729504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 465.104704 s ] [ CPU TIME: 32450.191226 s ] <<<<< ..
* Number of selectors 327675
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.3823477482879
.. >>>>> [ RES MEM : 4.088291 GB ] [ VIRT MEM : 9.769062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 465.229175 s ] [ CPU TIME: 32459.130347 s ] <<<<< ..
* Number of generators 327675
.. >>>>> [ RES MEM : 4.088291 GB ] [ VIRT MEM : 9.769062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 465.230290 s ] [ CPU TIME: 32459.210941 s ] <<<<< ..
* Number of selectors 327675
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 458895
* Number of fragmented tasks 25119
* Number of threads for PT2 72
* Memory (Gb) 3.555932213552296
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5378421901 0.195E-02 0.8652652563 0.0294997241 66.5411
4 -263.5375970418 0.152E-02 0.8668921800 0.0293589080 70.6975
5 -263.5377058686 0.116E-02 0.8679428231 0.0293713241 73.5684
6 -263.5374738002 0.963E-03 0.8662037890 0.0293455276 87.5661
7 -263.5372553362 0.837E-03 0.8635452398 0.0293486725 92.9752
8 -263.5374351608 0.744E-03 0.8675159361 0.0292819644 96.2842
9 -263.5373044985 0.667E-03 0.8659589904 0.0292926031 108.1521
12 -263.5377960760 0.531E-03 0.8686084423 0.0294057769 122.4443
14 -263.5380262408 0.502E-03 0.8706790419 0.0294280034 133.4619
18 -263.5387083111 0.487E-03 0.8752171605 0.0295329414 148.7001
19 -263.5386090172 0.472E-03 0.8746904773 0.0295143529 152.4362
20 -263.5386132373 0.458E-03 0.8753622415 0.0294916592 156.0724
21 -263.5386918159 0.443E-03 0.8763649220 0.0294879392 163.4421
23 -263.5387375746 0.464E-03 0.8768222905 0.0294892817 174.3947
26 -263.5385252894 0.448E-03 0.8750719938 0.0294716115 182.2202
28 -263.5386986728 0.434E-03 0.8762322465 0.0295002660 196.9372
29 -263.5386546681 0.421E-03 0.8758895509 0.0294973303 205.3619
32 -263.5389376470 0.417E-03 0.8777822263 0.0295414028 214.7193
33 -263.5389987077 0.439E-03 0.8781605087 0.0295514887 222.8753
36 -263.5389257024 0.451E-03 0.8781010909 0.0295289167 230.7242
37 -263.5390407745 0.451E-03 0.8789092847 0.0295438010 241.7491
41 -263.5392573356 0.431E-03 0.8798177630 0.0295905616 259.2321
42 -263.5393429598 0.429E-03 0.8801907408 0.0296076719 265.4321
44 -263.5394958635 0.404E-03 0.8813430392 0.0296258364 267.8583
45 -263.5394764519 0.396E-03 0.8811476201 0.0296248904 277.0848
47 -263.5395191818 0.392E-03 0.8816620610 0.0296276777 281.1042
48 -263.5395379232 0.384E-03 0.8818094716 0.0296304496 284.2523
49 -263.5395254669 0.376E-03 0.8819198372 0.0296239863 287.8751
50 -263.5395388390 0.369E-03 0.8820303242 0.0296244837 291.0692
51 -263.5396127894 0.369E-03 0.8826738502 0.0296315201 296.5963
52 -263.5395244723 0.372E-03 0.8821669032 0.0296149529 303.3044
54 -263.5394242107 0.374E-03 0.8813930706 0.0296011555 309.9831
55 -263.5394516197 0.353E-03 0.8813439909 0.0296110173 316.1021
59 -263.5394137880 0.338E-03 0.8811409699 0.0296048258 323.1883
61 -263.5394748481 0.330E-03 0.8814696435 0.0296194365 329.3304
64 -263.5394569359 0.319E-03 0.8813897061 0.0296145052 337.7481
65 -263.5394434805 0.314E-03 0.8814082851 0.0296087676 339.8082
66 -263.5394892487 0.313E-03 0.8816540344 0.0296164161 341.2582
67 -263.5394986954 0.308E-03 0.8818622763 0.0296137242 349.7021
69 -263.5396044899 0.309E-03 0.8826031126 0.0296293413 351.8221
71 -263.5396797507 0.304E-03 0.8829647055 0.0296454120 353.5127
74 -263.5396633426 0.292E-03 0.8828990291 0.0296424990 364.6011
77 -263.5396914358 0.284E-03 0.8831808765 0.0296438836 375.5180
79 -263.5396636484 0.278E-03 0.8830594540 0.0296371800 381.7239
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.413532 GB ] [ VIRT MEM : 9.775661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 848.261796 s ] [ CPU TIME: 59757.055303 s ] <<<<< ..
* Number of generators 327675
.. >>>>> [ RES MEM : 4.413532 GB ] [ VIRT MEM : 9.775661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 848.262936 s ] [ CPU TIME: 59757.137441 s ] <<<<< ..
* Number of selectors 327675
* 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 0.8234203022226085
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38234775
# PT2 -0.15731590 0.00027807
# rPT2 -0.15278770 0.00027007
#
# E+PT2 -263.53966365 0.00027807
# E+rPT2 -263.53513545 0.00027007
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.684049355089492E-003
E = -263.382347748288
Variance = 0.883059454003054
PT norm = 0.172154523536035
PT2 = -0.157315900093419
rPT2 = -0.152787703429089
E+PT2 = -263.539663648381 +/- 2.780748644347886E-004
E+rPT2 = -263.535135451717 +/- 2.700707296154867E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.47841686347
Vee = 295.755906172795
Vecp = 0.000000000000000E+000
T = 263.069869857332
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1698 -263.58331043
-0.2028 -263.57261868
-0.2507 -263.56836682
-0.3059 -263.56893541
-0.3654 -263.56901551
-0.4254 -263.56803440
-0.4799 -263.56753832
=========== ===================
* Number of unique beta determinants 88230
* Number of unique alpha determinants 88751
.. >>>>> [ RES MEM : 4.526783 GB ] [ VIRT MEM : 9.883438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 864.820914 s ] [ CPU TIME: 60939.849376 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) 1.131449431180954
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3823478485 0.003684 0.216E-02
2 -263.3915961396 0.003197 0.303E-03
3 -263.3920506650 0.003247 0.659E-04
4 -263.3922053474 0.003340 0.256E-04
5 -263.3922602074 0.003363 0.183E-05
6 -263.3922656380 0.003373 0.201E-06
7 -263.3922662189 0.003364 0.259E-07
8 -263.3922662830 0.003360 0.383E-08
9 -263.3922662931 0.003359 0.648E-09
10 -263.3922662950 0.003359 0.979E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.125813 GB ] [ VIRT MEM : 10.602184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1024.692207 s ] [ CPU TIME: 72211.191859 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.510597 GB ] [ VIRT MEM : 9.868286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1024.771495 s ] [ CPU TIME: 72216.876553 s ] <<<<< ..
* Energy of state 1 -263.3922662950313
* S^2 of state 1 0.3359226974167164E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.511826 GB ] [ VIRT MEM : 9.866497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1032.921300 s ] [ CPU TIME: 72360.786651 s ] <<<<< ..
* Number of generators 655354
.. >>>>> [ RES MEM : 4.511826 GB ] [ VIRT MEM : 9.866497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1032.923143 s ] [ CPU TIME: 72360.919427 s ] <<<<< ..
* Number of selectors 655354
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.3922662950313
.. >>>>> [ RES MEM : 4.587738 GB ] [ VIRT MEM : 9.943222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1033.214123 s ] [ CPU TIME: 72381.816571 s ] <<<<< ..
* Number of generators 655354
.. >>>>> [ RES MEM : 4.587738 GB ] [ VIRT MEM : 9.943222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1033.215957 s ] [ CPU TIME: 72381.948781 s ] <<<<< ..
* Number of selectors 655354
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 913028
* Number of fragmented tasks 27340
* Number of threads for PT2 72
* Memory (Gb) 7.106059370860457
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5403305455 0.381E-02 0.8506606329 0.0272886342 129.6185
4 -263.5402838284 0.220E-02 0.8506353646 0.0272693495 152.5274
7 -263.5398434903 0.156E-02 0.8457519304 0.0272367548 178.6422
8 -263.5395032894 0.139E-02 0.8419583662 0.0272232038 185.0932
9 -263.5398584451 0.127E-02 0.8444998268 0.0272785589 203.0231
10 -263.5401345615 0.117E-02 0.8464581466 0.0273137797 204.3585
11 -263.5398430970 0.115E-02 0.8440271168 0.0272794371 220.4504
12 -263.5397324860 0.105E-02 0.8433797768 0.0272623174 222.7802
13 -263.5399911844 0.100E-02 0.8439826871 0.0273306802 241.9321
14 -263.5406860512 0.117E-02 0.8475599203 0.0274748994 248.6592
15 -263.5411494265 0.118E-02 0.8505706322 0.0275487136 265.7913
18 -263.5415911563 0.106E-02 0.8529090274 0.0276363907 271.0112
19 -263.5413314936 0.103E-02 0.8508193101 0.0276018720 286.9140
20 -263.5412700065 0.959E-03 0.8508576897 0.0275750502 296.4462
21 -263.5411408370 0.921E-03 0.8505455418 0.0275337643 313.4292
22 -263.5410426848 0.883E-03 0.8502793173 0.0275036511 319.6183
23 -263.5409957477 0.845E-03 0.8504102358 0.0274829623 326.4817
26 -263.5411982173 0.762E-03 0.8520019471 0.0275111801 346.5042
27 -263.5413099594 0.717E-03 0.8527342956 0.0275294200 366.1802
29 -263.5413104658 0.666E-03 0.8525986138 0.0275333754 390.3613
30 -263.5411393972 0.666E-03 0.8511557462 0.0275147174 401.6722
32 -263.5412623108 0.647E-03 0.8514512311 0.0275494406 406.3593
33 -263.5412819482 0.627E-03 0.8517199999 0.0275480402 411.6152
34 -263.5413213570 0.616E-03 0.8515922090 0.0275647645 436.1582
36 -263.5412108909 0.587E-03 0.8512273052 0.0275383387 449.7442
39 -263.5413279459 0.541E-03 0.8520730258 0.0275588958 455.9873
40 -263.5411947978 0.544E-03 0.8509369364 0.0275455542 465.3723
41 -263.5413173375 0.545E-03 0.8518533554 0.0275612964 483.1168
42 -263.5412347454 0.538E-03 0.8513648510 0.0275482508 486.8002
43 -263.5413421752 0.536E-03 0.8516428140 0.0275761247 501.8052
45 -263.5413414302 0.492E-03 0.8513033480 0.0275844913 532.0332
48 -263.5413749093 0.470E-03 0.8514775172 0.0275916123 543.3152
51 -263.5414754593 0.441E-03 0.8522958955 0.0276035231 567.9642
54 -263.5415535300 0.420E-03 0.8526084888 0.0276192554 577.8043
55 -263.5415354809 0.413E-03 0.8525228092 0.0276149185 578.9690
58 -263.5414975580 0.397E-03 0.8523870525 0.0276046229 593.6522
60 -263.5414691490 0.385E-03 0.8524575571 0.0275914941 596.2862
63 -263.5413296901 0.382E-03 0.8518937051 0.0275585946 619.7376
64 -263.5413480488 0.377E-03 0.8518523467 0.0275651177 627.8452
69 -263.5412503220 0.361E-03 0.8509496296 0.0275552467 648.1262
70 -263.5413043308 0.360E-03 0.8513473745 0.0275620714 655.4500
73 -263.5413852214 0.367E-03 0.8517061998 0.0275811924 672.4922
74 -263.5413431764 0.365E-03 0.8515518417 0.0275706305 679.8822
77 -263.5413533380 0.352E-03 0.8515920897 0.0275726883 681.0504
78 -263.5413324685 0.350E-03 0.8513218718 0.0275747581 698.3276
80 -263.5413586660 0.342E-03 0.8517509657 0.0275712997 704.5277
82 -263.5413345682 0.336E-03 0.8516196146 0.0275664304 716.5472
84 -263.5413932492 0.335E-03 0.8521660949 0.0275728448 729.4018
85 -263.5414031334 0.332E-03 0.8522001071 0.0275748368 731.6683
86 -263.5413933730 0.328E-03 0.8520958313 0.0275749196 749.9413
89 -263.5414199328 0.318E-03 0.8521513296 0.0275824566 764.0782
90 -263.5414187644 0.314E-03 0.8521186809 0.0275833122 774.9572
92 -263.5414579604 0.313E-03 0.8524003287 0.0275885741 784.1692
95 -263.5414799092 0.304E-03 0.8524404935 0.0275942280 796.0806
97 -263.5415828508 0.307E-03 0.8530446684 0.0276126207 810.2953
101 -263.5416575831 0.295E-03 0.8535918040 0.0276231420 814.5043
102 -263.5416587528 0.292E-03 0.8536355913 0.0276221176 817.6548
104 -263.5416258942 0.289E-03 0.8533035414 0.0276200390 826.6307
106 -263.5416859785 0.287E-03 0.8535814843 0.0276326897 836.0116
107 -263.5416399310 0.288E-03 0.8533036805 0.0276246089 856.0175
109 -263.5417391589 0.287E-03 0.8540062731 0.0276382866 860.9695
112 -263.5417568587 0.280E-03 0.8541713961 0.0276393712 864.9907
113 -263.5417415180 0.278E-03 0.8540759869 0.0276365591 870.7643
114 -263.5417647510 0.276E-03 0.8542384913 0.0276401693 878.6920
115 -263.5417529345 0.274E-03 0.8541502888 0.0276390908 887.8588
117 -263.5417528117 0.269E-03 0.8542169308 0.0276371955 900.3018
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.153515 GB ] [ VIRT MEM : 10.166782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1936.089180 s ] [ CPU TIME: 137008.608044 s ] <<<<< ..
* Number of generators 655354
.. >>>>> [ RES MEM : 5.153515 GB ] [ VIRT MEM : 10.166782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1936.091088 s ] [ CPU TIME: 137008.745324 s ] <<<<< ..
* Number of selectors 655354
* 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 0.8323423629443710
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39226630
# PT2 -0.14953313 0.00027101
# rPT2 -0.14551065 0.00026372
#
# E+PT2 -263.54179943 0.00027101
# E+rPT2 -263.53777694 0.00026372
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.359226974167164E-003
E = -263.392266295031
Variance = 0.854535984176233
PT norm = 0.166264526746306
PT2 = -0.149533130574735
rPT2 = -0.145510649763531
E+PT2 = -263.541799425606 +/- 2.710123992690267E-004
E+rPT2 = -263.537776944795 +/- 2.637220939603097E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.47826071035
Vee = 295.732168654785
Vecp = 0.000000000000000E+000
T = 263.083532675478
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1528 -263.59059576
-0.1698 -263.58525670
-0.2028 -263.57539971
-0.2507 -263.57055693
-0.3059 -263.57031658
-0.3654 -263.57004777
-0.4254 -263.56901935
=========== ===================
* Number of unique beta determinants 172937
* Number of unique alpha determinants 172605
.. >>>>> [ RES MEM : 5.242828 GB ] [ VIRT MEM : 10.371983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1976.465982 s ] [ CPU TIME: 139880.171635 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) 2.249288566410542
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3922663079 0.003359 0.993E-03
2 -263.3965264255 0.003892 0.101E-03
3 -263.3966773495 0.003976 0.225E-04
4 -263.3967190645 0.004092 0.544E-05
5 -263.3967321411 0.004156 0.712E-06
6 -263.3967340385 0.004160 0.157E-06
7 -263.3967343989 0.004154 0.254E-07
8 -263.3967344632 0.004149 0.455E-08
9 -263.3967344737 0.004147 0.521E-09
10 -263.3967344752 0.004147 0.685E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.974045 GB ] [ VIRT MEM : 11.340763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2371.701885 s ] [ CPU TIME: 167584.989185 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.743587 GB ] [ VIRT MEM : 9.874443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2371.854226 s ] [ CPU TIME: 167590.773583 s ] <<<<< ..
* Energy of state 1 -263.3967344751699
* S^2 of state 1 0.4146703510721316E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.656071 GB ] [ VIRT MEM : 9.781460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2388.148791 s ] [ CPU TIME: 167853.283414 s ] <<<<< ..
* Number of generators 1310638
.. >>>>> [ RES MEM : 4.656071 GB ] [ VIRT MEM : 9.781460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2388.152185 s ] [ CPU TIME: 167853.527528 s ] <<<<< ..
* Number of selectors 1310638
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.3967344751699
.. >>>>> [ RES MEM : 4.846012 GB ] [ VIRT MEM : 9.972904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2388.883635 s ] [ CPU TIME: 167905.369362 s ] <<<<< ..
* Number of generators 1310638
.. >>>>> [ RES MEM : 4.846012 GB ] [ VIRT MEM : 9.972904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2388.886958 s ] [ CPU TIME: 167905.608393 s ] <<<<< ..
* Number of selectors 1310638
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1735509
* Number of fragmented tasks 28439
* Number of threads for PT2 72
* Memory (Gb) 14.20631168134511
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5416457471 0.118E-02 0.8330412136 0.0266523284 241.2162
4 -263.5413800645 0.112E-02 0.8300765460 0.0266436689 251.2685
5 -263.5409818961 0.946E-03 0.8291770348 0.0265210394 288.9152
6 -263.5403698133 0.998E-03 0.8260088818 0.0263992051 341.7671
7 -263.5406564469 0.899E-03 0.8271853004 0.0264516835 362.6482
9 -263.5395833528 0.104E-02 0.8211928500 0.0262416494 424.8702
12 -263.5404971810 0.975E-03 0.8285509355 0.0263628296 429.4151
13 -263.5406604924 0.910E-03 0.8292499034 0.0264042260 470.7292
15 -263.5409725700 0.827E-03 0.8303276653 0.0264736385 523.2046
17 -263.5411113004 0.733E-03 0.8301552803 0.0265203589 534.4458
19 -263.5413524339 0.684E-03 0.8313418590 0.0265693566 558.4856
20 -263.5412472432 0.657E-03 0.8311112460 0.0265370483 573.4631
21 -263.5411858185 0.627E-03 0.8304665196 0.0265342743 579.9730
22 -263.5413528392 0.640E-03 0.8320250290 0.0265492372 626.5838
25 -263.5411901658 0.609E-03 0.8309729642 0.0265213185 641.4831
27 -263.5413146617 0.600E-03 0.8316556217 0.0265484813 663.5731
28 -263.5414501499 0.566E-03 0.8319255603 0.0265933193 689.2171
29 -263.5414084736 0.548E-03 0.8311802875 0.0266000234 727.6123
30 -263.5414091533 0.529E-03 0.8312204453 0.0265989433 796.3901
33 -263.5412868371 0.500E-03 0.8308392393 0.0265748084 799.5122
34 -263.5412340096 0.484E-03 0.8302773259 0.0265716687 852.0525
36 -263.5413704368 0.481E-03 0.8309110730 0.0266009567 864.2752
38 -263.5415834376 0.479E-03 0.8321607610 0.0266380900 865.3221
39 -263.5415500399 0.468E-03 0.8321074689 0.0266291680 883.8901
40 -263.5415226460 0.425E-03 0.8320440400 0.0266219593 914.7311
42 -263.5413171782 0.455E-03 0.8306667427 0.0265899024 939.8004
43 -263.5412508886 0.449E-03 0.8306147598 0.0265667482 962.5923
45 -263.5413437201 0.452E-03 0.8311926803 0.0265774964 979.7402
47 -263.5413564825 0.433E-03 0.8312659496 0.0265814436 1004.7812
48 -263.5413195081 0.425E-03 0.8311182493 0.0265718531 1011.3211
49 -263.5413962632 0.414E-03 0.8314266574 0.0265897612 1049.9242
51 -263.5413937223 0.403E-03 0.8311906132 0.0265951129 1076.9231
54 -263.5413387883 0.389E-03 0.8306455574 0.0265914727 1111.7427
58 -263.5413113841 0.374E-03 0.8302538987 0.0265944630 1124.4410
60 -263.5413330670 0.366E-03 0.8303015960 0.0266006576 1145.6320
61 -263.5412935811 0.362E-03 0.8300383392 0.0265942352 1177.6381
67 -263.5412923948 0.346E-03 0.8303598668 0.0265838236 1191.3142
69 -263.5412102126 0.340E-03 0.8299141759 0.0265687128 1220.7281
70 -263.5412080387 0.335E-03 0.8298340307 0.0265705334 1240.9488
73 -263.5411405708 0.335E-03 0.8293773613 0.0265591317 1253.8016
75 -263.5411946756 0.335E-03 0.8298074184 0.0265650873 1267.9121
76 -263.5411783997 0.331E-03 0.8297019163 0.0265623555 1273.4961
77 -263.5411681127 0.326E-03 0.8297699282 0.0265568483 1278.8826
78 -263.5412446407 0.320E-03 0.8304132576 0.0265641944 1318.7746
81 -263.5413063704 0.310E-03 0.8309482363 0.0265710125 1336.2565
82 -263.5413220376 0.307E-03 0.8311810301 0.0265702928 1347.4861
83 -263.5413321431 0.303E-03 0.8312856441 0.0265697750 1354.3281
85 -263.5413820020 0.298E-03 0.8314382029 0.0265821381 1382.6041
87 -263.5414781444 0.300E-03 0.8320007713 0.0265987831 1406.7092
88 -263.5414800163 0.297E-03 0.8319803723 0.0266001950 1411.4047
91 -263.5416349379 0.294E-03 0.8327019335 0.0266325468 1414.2013
93 -263.5416208260 0.290E-03 0.8326172560 0.0266296258 1487.2542
97 -263.5416013733 0.283E-03 0.8326420612 0.0266234202 1504.0701
98 -263.5416215279 0.281E-03 0.8327118264 0.0266283278 1510.7634
101 -263.5415297678 0.278E-03 0.8320734655 0.0266138822 1530.3033
104 -263.5415795576 0.276E-03 0.8322960208 0.0266248720 1545.3027
107 -263.5414921649 0.275E-03 0.8317326582 0.0266103265 1595.0329
110 -263.5414841564 0.267E-03 0.8317604215 0.0266082391 1608.8153
113 -263.5414995705 0.262E-03 0.8318328400 0.0266117997 1629.2181
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.746624 GB ] [ VIRT MEM : 10.621635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4024.009961 s ] [ CPU TIME: 284673.618912 s ] <<<<< ..
* Number of generators 1310638
.. >>>>> [ RES MEM : 5.746624 GB ] [ VIRT MEM : 10.621635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4024.013305 s ] [ CPU TIME: 284673.856192 s ] <<<<< ..
* Number of selectors 1310638
* 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 0.8375195297522047
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39673448
# PT2 -0.14476510 0.00026239
# rPT2 -0.14101250 0.00025559
#
# E+PT2 -263.54149957 0.00026239
# E+rPT2 -263.53774697 0.00025559
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.146703510721316E-003
E = -263.396734475170
Variance = 0.831832839963114
PT norm = 0.163131234642873
PT2 = -0.144765095303715
rPT2 = -0.141012498924858
E+PT2 = -263.541499570474 +/- 2.623942655309523E-004
E+rPT2 = -263.537746974095 +/- 2.555924893942511E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.48056603718
Vee = 295.721547722375
Vecp = 0.000000000000000E+000
T = 263.091990754584
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1455 -263.53680742
-0.1528 -263.57133735
-0.1698 -263.57993505
-0.2028 -263.57449810
-0.2507 -263.57060165
-0.3059 -263.57037338
-0.3654 -263.57012070
=========== ===================
* Number of unique beta determinants 335493
* Number of unique alpha determinants 339806
.. >>>>> [ RES MEM : 5.630192 GB ] [ VIRT MEM : 10.922077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4117.814173 s ] [ CPU TIME: 291271.710504 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) 4.480526741594076
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3967344844 0.004147 0.385E-03
2 -263.3984211035 0.004586 0.187E-04
3 -263.3984569942 0.004619 0.409E-05
4 -263.3984625952 0.004663 0.535E-06
5 -263.3984638653 0.004689 0.109E-06
6 -263.3984641098 0.004692 0.235E-07
7 -263.3984641619 0.004694 0.314E-08
8 -263.3984641731 0.004694 0.103E-08
9 -263.3984641756 0.004694 0.131E-09
10 -263.3984641760 0.004694 0.207E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.092754 GB ] [ VIRT MEM : 13.851933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5030.200190 s ] [ CPU TIME: 354901.014475 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.631950 GB ] [ VIRT MEM : 10.920769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5030.509158 s ] [ CPU TIME: 354907.867845 s ] <<<<< ..
* Energy of state 1 -263.3984641760011
* S^2 of state 1 0.4693549003649643E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.502647 GB ] [ VIRT MEM : 10.490425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5062.958351 s ] [ CPU TIME: 355372.225625 s ] <<<<< ..
* Number of generators 2620682
.. >>>>> [ RES MEM : 5.502647 GB ] [ VIRT MEM : 10.490425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5062.964456 s ] [ CPU TIME: 355372.663616 s ] <<<<< ..
* Number of selectors 2620682
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.3984641760011
.. >>>>> [ RES MEM : 5.767811 GB ] [ VIRT MEM : 10.756371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5064.531433 s ] [ CPU TIME: 355468.836104 s ] <<<<< ..
* Number of generators 2620682
.. >>>>> [ RES MEM : 5.767811 GB ] [ VIRT MEM : 10.756371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5064.537523 s ] [ CPU TIME: 355469.273271 s ] <<<<< ..
* Number of selectors 2620682
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3338429
* Number of fragmented tasks 28732
* Number of threads for PT2 72
* Memory (Gb) 28.40676533482969
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5432183624 0.236E-02 0.8380386455 0.0264574580 360.2233
4 -263.5434995071 0.182E-02 0.8416630558 0.0264408907 442.6370
5 -263.5439712786 0.146E-02 0.8434685555 0.0265358858 498.0863
6 -263.5431300232 0.147E-02 0.8369293519 0.0264336407 528.0499
7 -263.5431200702 0.124E-02 0.8360087152 0.0264425582 621.2854
8 -263.5422869874 0.137E-02 0.8323987712 0.0262585716 659.4998
9 -263.5421416998 0.121E-02 0.8316131279 0.0262238689 680.6651
10 -263.5421827578 0.108E-02 0.8328095034 0.0261987735 717.2072
11 -263.5421921239 0.913E-03 0.8333301856 0.0261839561 748.5170
12 -263.5418926029 0.886E-03 0.8303209747 0.0261653680 875.6910
13 -263.5416764016 0.843E-03 0.8288492489 0.0261298648 916.9008
15 -263.5419265225 0.835E-03 0.8280238825 0.0262370799 951.0098
17 -263.5416357379 0.713E-03 0.8255457135 0.0262092151 977.9652
18 -263.5416165125 0.672E-03 0.8251991008 0.0262117536 1070.8770
19 -263.5415197623 0.643E-03 0.8252096941 0.0261814343 1077.8098
20 -263.5418612446 0.701E-03 0.8269240015 0.0262507006 1114.2232
21 -263.5419334097 0.673E-03 0.8267537696 0.0262802616 1118.0199
22 -263.5415532153 0.748E-03 0.8246324991 0.0262127564 1184.3679
23 -263.5416369312 0.719E-03 0.8253184987 0.0262210947 1208.7364
24 -263.5414496895 0.714E-03 0.8238284086 0.0262015445 1266.2853
25 -263.5416354483 0.710E-03 0.8248563579 0.0262361719 1306.1928
27 -263.5419129014 0.698E-03 0.8265507415 0.0262882258 1350.7001
28 -263.5419306775 0.673E-03 0.8265949081 0.0262906966 1395.2538
29 -263.5419517230 0.649E-03 0.8262593129 0.0263079216 1401.1678
30 -263.5420837478 0.641E-03 0.8269916695 0.0263316366 1464.6869
31 -263.5421884187 0.629E-03 0.8276185504 0.0263508028 1491.9459
32 -263.5420869502 0.617E-03 0.8265061762 0.0263464269 1528.9608
34 -263.5420484177 0.596E-03 0.8257211626 0.0263550761 1661.9038
36 -263.5421026673 0.582E-03 0.8260097825 0.0263645583 1670.6326
38 -263.5422043915 0.558E-03 0.8263323264 0.0263923800 1677.9347
39 -263.5420506490 0.526E-03 0.8256928779 0.0263566883 1734.7399
40 -263.5420655920 0.513E-03 0.8255838202 0.0263647805 1776.7918
41 -263.5422673187 0.540E-03 0.8270717003 0.0263945781 1782.2432
42 -263.5424527052 0.559E-03 0.8285116855 0.0264161193 1832.9119
43 -263.5424670903 0.546E-03 0.8286156581 0.0264182142 1858.2258
44 -263.5425679661 0.543E-03 0.8293753451 0.0264330979 1863.2479
45 -263.5426425828 0.536E-03 0.8297441572 0.0264516840 1937.8679
47 -263.5425964626 0.514E-03 0.8297466009 0.0264391728 1994.7368
48 -263.5426003795 0.504E-03 0.8298341274 0.0264373624 2027.0528
50 -263.5425973687 0.469E-03 0.8299218967 0.0264321102 2043.7688
51 -263.5425008127 0.470E-03 0.8293112064 0.0264162575 2075.3172
52 -263.5423995888 0.472E-03 0.8286801209 0.0263983988 2128.9709
54 -263.5425335920 0.464E-03 0.8296604639 0.0264155727 2155.0404
55 -263.5424408606 0.466E-03 0.8290429831 0.0264033386 2162.0938
56 -263.5424613481 0.458E-03 0.8294536237 0.0263982233 2193.7749
58 -263.5424209000 0.457E-03 0.8290503986 0.0263957001 2221.9828
59 -263.5424209086 0.449E-03 0.8291631573 0.0263935647 2231.2149
61 -263.5425916557 0.456E-03 0.8301363346 0.0264246866 2301.4418
62 -263.5426102446 0.449E-03 0.8302670730 0.0264271079 2304.2818
63 -263.5425600464 0.436E-03 0.8301123035 0.0264113175 2336.0648
67 -263.5424990144 0.429E-03 0.8293481872 0.0264121040 2353.1118
68 -263.5424553004 0.425E-03 0.8290255389 0.0264062512 2356.2369
69 -263.5424438033 0.419E-03 0.8291028817 0.0264002912 2432.6178
70 -263.5424749173 0.414E-03 0.8292427635 0.0264062649 2448.3230
71 -263.5423764296 0.420E-03 0.8286935616 0.0263877492 2457.5724
73 -263.5423784674 0.408E-03 0.8285391479 0.0263928015 2479.0532
74 -263.5423244773 0.406E-03 0.8281610507 0.0263851422 2512.3298
77 -263.5423101852 0.392E-03 0.8278841998 0.0263870438 2550.4259
78 -263.5423106865 0.387E-03 0.8278887212 0.0263868982 2629.2128
80 -263.5422424261 0.382E-03 0.8274645554 0.0263742166 2650.5191
82 -263.5421994400 0.374E-03 0.8272045186 0.0263668589 2654.7004
83 -263.5422402631 0.371E-03 0.8274108869 0.0263750906 2691.9179
84 -263.5422717308 0.358E-03 0.8276196880 0.0263793525 2697.2200
85 -263.5423342217 0.359E-03 0.8279754854 0.0263901022 2732.4538
86 -263.5423472310 0.355E-03 0.8280853086 0.0263907170 2734.1898
87 -263.5423906499 0.354E-03 0.8284045495 0.0263954909 2759.9705
89 -263.5424660602 0.350E-03 0.8287807352 0.0264106864 2799.5038
91 -263.5424798423 0.343E-03 0.8289020212 0.0264123387 2841.9498
92 -263.5425012849 0.340E-03 0.8289971219 0.0264168460 2856.4588
95 -263.5424914039 0.331E-03 0.8289864029 0.0264138531 2896.5218
97 -263.5425426419 0.326E-03 0.8291444907 0.0264268827 2999.4428
103 -263.5423809680 0.310E-03 0.8281190486 0.0264012702 3029.6698
104 -263.5423987197 0.307E-03 0.8282324050 0.0264036803 3054.5788
105 -263.5424495109 0.309E-03 0.8286510876 0.0264094480 3073.1718
109 -263.5423752328 0.300E-03 0.8282437008 0.0263957199 3146.0339
113 -263.5424388909 0.287E-03 0.8288124780 0.0264002848 3194.6899
114 -263.5424266207 0.285E-03 0.8286496626 0.0264007804 3206.7963
115 -263.5424147508 0.283E-03 0.8286141786 0.0263981678 3219.9905
118 -263.5424307653 0.281E-03 0.8286275672 0.0264035085 3227.1738
119 -263.5424329118 0.278E-03 0.8285647458 0.0264059674 3242.0679
120 -263.5424107784 0.277E-03 0.8284420891 0.0264018983 3260.9628
121 -263.5423637838 0.278E-03 0.8281277014 0.0263943967 3285.4955
122 -263.5423142967 0.281E-03 0.8278076916 0.0263863665 3321.6930
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.470882 GB ] [ VIRT MEM : 12.019989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8396.829057 s ] [ CPU TIME: 592116.479926 s ] <<<<< ..
* Number of generators 2620682
.. >>>>> [ RES MEM : 7.470882 GB ] [ VIRT MEM : 12.019989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8396.835295 s ] [ CPU TIME: 592116.921999 s ] <<<<< ..
* Number of selectors 2620682
* 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 0.8386725892229384
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39846418
# PT2 -0.14385012 0.00028058
# rPT2 -0.14015202 0.00027337
#
# E+PT2 -263.54231430 0.00028058
# E+rPT2 -263.53861619 0.00027337
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.693549003649643E-003
E = -263.398464176001
Variance = 0.827807691641111
PT norm = 0.162438808369887
PT2 = -0.143850120668064
rPT2 = -0.140152018156236
E+PT2 = -263.542314296669 +/- 2.805844798344440E-004
E+rPT2 = -263.538616194157 +/- 2.733712069860327E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.48233665855
Vee = 295.718063938835
Vecp = 0.000000000000000E+000
T = 263.095515458657
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1410 -263.68019164
-0.1455 -263.55267420
-0.1528 -263.57311093
-0.1698 -263.57977484
-0.2028 -263.57484014
-0.2507 -263.57107806
-0.3059 -263.57072595
=========== ===================
* Number of unique beta determinants 622583
* Number of unique alpha determinants 634081
.. >>>>> [ RES MEM : 7.104088 GB ] [ VIRT MEM : 12.683331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8632.289954 s ] [ CPU TIME: 608568.070419 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.826423265039921
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3984641781 0.004694 0.399E-03
2 -263.4002629458 0.005216 0.176E-04
3 -263.4003002185 0.005250 0.415E-05
4 -263.4003056656 0.005282 0.460E-06
5 -263.4003068732 0.005298 0.946E-07
6 -263.4003071795 0.005301 0.267E-07
7 -263.4003072434 0.005304 0.415E-08
8 -263.4003072549 0.005304 0.880E-09
9 -263.4003072571 0.005303 0.152E-09
10 -263.4003072575 0.005303 0.194E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.085449 GB ] [ VIRT MEM : 18.602432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10933.985408 s ] [ CPU TIME: 769352.605474 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.007404 GB ] [ VIRT MEM : 12.584839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10934.543177 s ] [ CPU TIME: 769359.290362 s ] <<<<< ..
* Energy of state 1 -263.4003072574994
* S^2 of state 1 0.5303073209700301E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.944874 GB ] [ VIRT MEM : 12.168873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11000.083387 s ] [ CPU TIME: 770234.451647 s ] <<<<< ..
* Number of generators 5240155
.. >>>>> [ RES MEM : 6.944874 GB ] [ VIRT MEM : 12.168873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11000.095580 s ] [ CPU TIME: 770235.327687 s ] <<<<< ..
* Number of selectors 5240155
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4003072574994
.. >>>>> [ RES MEM : 7.570515 GB ] [ VIRT MEM : 12.792706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11003.770225 s ] [ CPU TIME: 770422.574718 s ] <<<<< ..
* Number of generators 5240155
.. >>>>> [ RES MEM : 7.570515 GB ] [ VIRT MEM : 12.792706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11003.781931 s ] [ CPU TIME: 770422.586335 s ] <<<<< ..
* Number of selectors 5240155
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6434586
* Number of fragmented tasks 29045
* Number of threads for PT2 72
* Memory (Gb) 33.15238564778119
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5456090761 0.150E-02 0.8395950429 0.0265568507 752.4220
4 -263.5448414705 0.124E-02 0.8347654623 0.0264189895 890.6055
5 -263.5451787391 0.101E-02 0.8359780741 0.0264842160 1050.3150
6 -263.5447706476 0.917E-03 0.8343189335 0.0264005118 1158.0889
7 -263.5434905092 0.149E-02 0.8271221609 0.0261621953 1265.6263
8 -263.5429747797 0.139E-02 0.8231856407 0.0260903057 1384.8448
9 -263.5425222311 0.130E-02 0.8203004344 0.0260119174 1505.9492
10 -263.5429457576 0.124E-02 0.8237176694 0.0260597397 1571.7062
11 -263.5427518066 0.112E-02 0.8220508183 0.0260401211 1588.6019
12 -263.5429901537 0.105E-02 0.8239764573 0.0260733279 1700.3429
13 -263.5430745261 0.966E-03 0.8254065985 0.0260683021 1774.8910
14 -263.5435110769 0.998E-03 0.8280245984 0.0261453682 1925.5789
15 -263.5436517611 0.939E-03 0.8289621574 0.0261702422 2085.3329
18 -263.5437866531 0.820E-03 0.8292790875 0.0262026303 2162.3349
19 -263.5436540343 0.786E-03 0.8281080809 0.0261916089 2314.2759
20 -263.5436815098 0.725E-03 0.8278522835 0.0262067321 2426.3319
22 -263.5436577781 0.668E-03 0.8280166993 0.0261936991 2535.4320
24 -263.5435163159 0.627E-03 0.8269455114 0.0261784915 2701.1602
25 -263.5434932617 0.601E-03 0.8267453361 0.0261767884 2720.6396
26 -263.5435068779 0.578E-03 0.8265465560 0.0261883813 2729.1409
27 -263.5435222467 0.562E-03 0.8270999960 0.0261712616 2898.8240
28 -263.5433702370 0.563E-03 0.8262657533 0.0261407704 3005.1009
29 -263.5435264234 0.566E-03 0.8269150890 0.0261775164 3121.1145
30 -263.5433797710 0.566E-03 0.8256868906 0.0261614049 3187.9282
31 -263.5433515555 0.548E-03 0.8252554446 0.0261658152 3217.9058
32 -263.5433844524 0.531E-03 0.8254090976 0.0261755774 3335.5813
33 -263.5434697531 0.522E-03 0.8260568874 0.0261864910 3356.2480
34 -263.5431896106 0.548E-03 0.8244648281 0.0261363540 3524.8850
35 -263.5433544382 0.557E-03 0.8257071759 0.0261584999 3585.9693
36 -263.5432990066 0.544E-03 0.8252687446 0.0261510887 3647.8603
37 -263.5431727417 0.544E-03 0.8242426983 0.0261378174 3751.7636
38 -263.5432159993 0.532E-03 0.8247095675 0.0261393903 3755.3148
39 -263.5432973496 0.513E-03 0.8255494119 0.0261417851 3760.5709
40 -263.5433206514 0.501E-03 0.8255172686 0.0261521187 3788.9929
41 -263.5432221174 0.498E-03 0.8245755464 0.0261444491 3931.6377
42 -263.5431123540 0.499E-03 0.8242662201 0.0261167726 4047.6930
43 -263.5431133245 0.487E-03 0.8244794851 0.0261114599 4140.7150
45 -263.5431026419 0.457E-03 0.8239348867 0.0261215494 4162.7533
46 -263.5430747906 0.448E-03 0.8236232272 0.0261216614 4199.5456
47 -263.5431667109 0.448E-03 0.8243018141 0.0261335820 4387.9094
49 -263.5430982086 0.467E-03 0.8237689360 0.0261250824 4423.0579
50 -263.5431486418 0.460E-03 0.8242130908 0.0261309690 4492.1410
51 -263.5431573753 0.451E-03 0.8241825561 0.0261355565 4660.5541
54 -263.5431107069 0.436E-03 0.8239647119 0.0261267225 4673.8641
55 -263.5431776510 0.446E-03 0.8244055318 0.0261387296 4768.7703
56 -263.5433053704 0.457E-03 0.8250317373 0.0261663608 4830.4659
58 -263.5431643862 0.455E-03 0.8242021332 0.0261436127 4857.0587
59 -263.5431698255 0.448E-03 0.8240272162 0.0261503536 4860.9249
60 -263.5431627941 0.440E-03 0.8240822687 0.0261461077 4938.8438
61 -263.5431624721 0.433E-03 0.8240238275 0.0261461826 4954.3509
63 -263.5430242879 0.418E-03 0.8232511935 0.0261191274 5099.1710
68 -263.5429694133 0.397E-03 0.8227438785 0.0261150658 5219.6439
69 -263.5429123563 0.395E-03 0.8224406620 0.0261032569 5236.6539
71 -263.5428382911 0.387E-03 0.8219607751 0.0260901789 5324.2972
72 -263.5427371091 0.395E-03 0.8214142202 0.0260717096 5408.6751
74 -263.5427822005 0.389E-03 0.8219453539 0.0260715855 5441.8189
76 -263.5427881378 0.380E-03 0.8219892390 0.0260715049 5461.8839
77 -263.5427690006 0.376E-03 0.8218295471 0.0260693192 5597.3402
78 -263.5427700204 0.371E-03 0.8218862095 0.0260673234 5636.1443
80 -263.5427416778 0.362E-03 0.8219038977 0.0260575115 5736.5825
81 -263.5427200011 0.358E-03 0.8216996723 0.0260550624 5771.3520
82 -263.5427574915 0.356E-03 0.8218493629 0.0260637370 5785.4487
83 -263.5428042827 0.355E-03 0.8223254921 0.0260669727 5831.4556
84 -263.5429305748 0.357E-03 0.8231359391 0.0260875594 5861.9555
85 -263.5429238495 0.353E-03 0.8231136392 0.0260863240 5865.4909
86 -263.5429108989 0.349E-03 0.8230855871 0.0260830808 5902.8046
87 -263.5429849848 0.353E-03 0.8236048038 0.0260938242 5963.6079
89 -263.5430023540 0.346E-03 0.8235578307 0.0260995333 6030.9724
91 -263.5431055114 0.346E-03 0.8241452162 0.0261173296 6226.7036
96 -263.5430222343 0.334E-03 0.8235446588 0.0261043582 6241.0228
97 -263.5430837041 0.336E-03 0.8240716681 0.0261111804 6380.3419
100 -263.5430963282 0.334E-03 0.8242681489 0.0261100078 6428.0329
103 -263.5430886873 0.326E-03 0.8240844234 0.0261109494 6515.4089
104 -263.5430809903 0.323E-03 0.8241719788 0.0261067555 6615.1823
105 -263.5431265169 0.323E-03 0.8245474909 0.0261117084 6629.5992
107 -263.5430669790 0.328E-03 0.8243658991 0.0260966125 6644.5909
108 -263.5430476601 0.325E-03 0.8241811303 0.0260960755 6743.4012
111 -263.5430741057 0.319E-03 0.8242080267 0.0261034994 6783.7613
113 -263.5430664307 0.315E-03 0.8240993535 0.0261036185 6943.1897
115 -263.5430662046 0.310E-03 0.8241786988 0.0261013474 6954.2929
118 -263.5431087809 0.305E-03 0.8245415852 0.0261072235 7024.0394
120 -263.5430396161 0.304E-03 0.8241472961 0.0260941799 7058.5286
121 -263.5429785259 0.301E-03 0.8237405365 0.0260848042 7110.3744
122 -263.5429144945 0.306E-03 0.8233631710 0.0260737253 7112.9873
123 -263.5429278636 0.304E-03 0.8234009273 0.0260768242 7137.4323
124 -263.5429870344 0.307E-03 0.8237472357 0.0260869733 7300.5877
126 -263.5430057402 0.304E-03 0.8238382131 0.0260911302 7381.4899
128 -263.5429613395 0.302E-03 0.8235850219 0.0260834970 7451.6449
131 -263.5428887882 0.299E-03 0.8231250257 0.0260714467 7509.3981
134 -263.5429116804 0.285E-03 0.8233154782 0.0260738647 7543.2856
135 -263.5428759407 0.285E-03 0.8231166466 0.0260671662 7577.3699
137 -263.5429486868 0.286E-03 0.8236276741 0.0260773145 7714.5779
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.685741 GB ] [ VIRT MEM : 14.022560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18739.600103 s ] [ CPU TIME: 1315820.490181 s ] <<<<< ..
* Number of generators 5240155
.. >>>>> [ RES MEM : 9.685741 GB ] [ VIRT MEM : 14.022560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18739.611245 s ] [ CPU TIME: 1315820.501238 s ] <<<<< ..
* Number of selectors 5240155
* 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 0.8401109347976505
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40030726
# PT2 -0.14264084 0.00028266
# rPT2 -0.13901543 0.00027548
#
# E+PT2 -263.54294810 0.00028266
# E+rPT2 -263.53932268 0.00027548
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.303073209700301E-003
E = -263.400307257499
Variance = 0.823499580513462
PT norm = 0.161490708729407
PT2 = -0.142640843653420
rPT2 = -0.139015425749631
E+PT2 = -263.542948101153 +/- 2.826602380353569E-004
E+rPT2 = -263.539322683249 +/- 2.754760300524549E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.48456082656
Vee = 295.714408811623
Vecp = 0.000000000000000E+000
T = 263.099551672378
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1402 -263.62573262
-0.1410 -263.64784825
-0.1455 -263.56616801
-0.1528 -263.57616501
-0.1698 -263.58047164
-0.2028 -263.57542797
-0.2507 -263.57162049
=========== ===================
* Number of unique beta determinants 1079527
* Number of unique alpha determinants 1113169
.. >>>>> [ RES MEM : 10.292480 GB ] [ VIRT MEM : 16.554279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19446.650495 s ] [ CPU TIME: 1365158.114668 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.19484857469797
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4003072576 0.005303 0.394E-03
2 -263.4021544765 0.005946 0.151E-04
3 -263.4021878688 0.005985 0.378E-05
4 -263.4021923073 0.006013 0.233E-06
5 -263.4021929641 0.006024 0.480E-07
6 -263.4021931147 0.006028 0.192E-07
7 -263.4021931598 0.006029 0.324E-08
8 -263.4021931700 0.006029 0.502E-09
9 -263.4021931715 0.006029 0.784E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.958431 GB ] [ VIRT MEM : 28.562588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25714.180364 s ] [ CPU TIME: 1802040.536522 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.271038 GB ] [ VIRT MEM : 16.529369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25715.197076 s ] [ CPU TIME: 1802047.383996 s ] <<<<< ..
* Energy of state 1 -263.4021931715077
* S^2 of state 1 0.6028646410728702E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.053890 GB ] [ VIRT MEM : 13.384270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25849.029493 s ] [ CPU TIME: 1803776.795116 s ] <<<<< ..
* Number of generators 10479730
.. >>>>> [ RES MEM : 9.053890 GB ] [ VIRT MEM : 13.384270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25849.052539 s ] [ CPU TIME: 1803778.451270 s ] <<<<< ..
* Number of selectors 10479730
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4021931715077
.. >>>>> [ RES MEM : 10.891300 GB ] [ VIRT MEM : 15.224449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25858.320123 s ] [ CPU TIME: 1804246.015213 s ] <<<<< ..
* Number of generators 10479730
.. >>>>> [ RES MEM : 10.891300 GB ] [ VIRT MEM : 15.224449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25858.342087 s ] [ CPU TIME: 1804246.037067 s ] <<<<< ..
* Number of selectors 10479730
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 12274345
* Number of fragmented tasks 29282
* Number of threads for PT2 72
* Memory (Gb) 33.69760106913746
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5424794018 0.115E-02 0.8091616902 0.0256542007 1632.8077
4 -263.5403695818 0.205E-02 0.7927045369 0.0254256629 1980.1038
5 -263.5420304978 0.235E-02 0.8057332465 0.0256145853 2128.1283
6 -263.5419403049 0.190E-02 0.8045199320 0.0256165671 2498.6931
7 -263.5426946630 0.181E-02 0.8105990307 0.0257015640 2900.0359
8 -263.5425351153 0.157E-02 0.8101479984 0.0256637249 3128.9725
9 -263.5423778660 0.139E-02 0.8103474571 0.0256015855 3452.3021
11 -263.5419428963 0.115E-02 0.8078499114 0.0255164535 3607.6698
12 -263.5422402864 0.109E-02 0.8097243031 0.0255638779 3929.7256
13 -263.5427670652 0.114E-02 0.8138949043 0.0256269617 4067.1209
14 -263.5428624016 0.106E-02 0.8148487381 0.0256364363 4398.5681
15 -263.5426812015 0.100E-02 0.8126249561 0.0256391902 4698.4702
17 -263.5426120142 0.890E-03 0.8124223512 0.0256195556 4717.7080
18 -263.5428238733 0.865E-03 0.8135385952 0.0256572400 5045.3798
19 -263.5426220939 0.843E-03 0.8119776163 0.0256303341 5344.1449
20 -263.5426946253 0.800E-03 0.8124097146 0.0256388515 5546.8728
21 -263.5429456613 0.802E-03 0.8141997082 0.0256705781 5613.7288
22 -263.5428728455 0.768E-03 0.8143887728 0.0256431263 5918.4128
23 -263.5427997016 0.737E-03 0.8135422017 0.0256446667 5993.5119
24 -263.5428157467 0.705E-03 0.8134041446 0.0256551425 6211.6409
25 -263.5431209112 0.743E-03 0.8154286989 0.0257040901 6336.5087
27 -263.5429779459 0.745E-03 0.8142347700 0.0256885273 6621.6776
28 -263.5431239185 0.733E-03 0.8153987355 0.0257072761 6838.2207
29 -263.5431682948 0.708E-03 0.8154653533 0.0257202284 7175.6288
30 -263.5432350707 0.688E-03 0.8162819753 0.0257184415 7397.0157
31 -263.5432176625 0.665E-03 0.8160597831 0.0257191460 7553.2343
32 -263.5432799094 0.647E-03 0.8165528744 0.0257293801 7713.9727
33 -263.5432433018 0.628E-03 0.8163079698 0.0257240470 7912.1988
34 -263.5431788481 0.612E-03 0.8157816290 0.0257165938 8088.1107
35 -263.5433036309 0.607E-03 0.8166995612 0.0257342294 8190.3894
36 -263.5431006998 0.624E-03 0.8152324442 0.0257064643 8428.9771
37 -263.5431582274 0.610E-03 0.8159057793 0.0257108893 8459.5068
38 -263.5431384017 0.599E-03 0.8153806783 0.0257242645 8608.2867
39 -263.5430714673 0.587E-03 0.8150825493 0.0257082076 8771.4631
40 -263.5429630789 0.582E-03 0.8143451734 0.0256917473 8799.3708
41 -263.5430054137 0.569E-03 0.8150818409 0.0256846059 8986.6988
42 -263.5430057930 0.556E-03 0.8153851205 0.0256751569 9150.0568
43 -263.5430678846 0.546E-03 0.8159599898 0.0256818645 9498.0869
44 -263.5429577344 0.545E-03 0.8150790646 0.0256684471 9540.3068
45 -263.5428440207 0.545E-03 0.8146714838 0.0256408196 9660.5788
46 -263.5429940307 0.532E-03 0.8150203255 0.0256875600 9664.9897
47 -263.5431535841 0.545E-03 0.8159004476 0.0257186804 9892.0949
48 -263.5432507090 0.542E-03 0.8164986548 0.0257323688 9967.7771
49 -263.5432694548 0.531E-03 0.8168433695 0.0257292103 10106.4485
50 -263.5432500499 0.518E-03 0.8165941004 0.0257285442 10271.2279
51 -263.5432452630 0.507E-03 0.8168150885 0.0257214386 10449.3647
52 -263.5432877263 0.499E-03 0.8169876486 0.0257302621 10574.8517
54 -263.5433067545 0.490E-03 0.8169908578 0.0257375983 10758.7317
55 -263.5433597231 0.484E-03 0.8174653655 0.0257424250 10803.6362
56 -263.5433238856 0.478E-03 0.8170594991 0.0257450392 10899.7127
58 -263.5432115566 0.468E-03 0.8161233353 0.0257336067 11119.6555
61 -263.5432314883 0.446E-03 0.8166931731 0.0257241704 11212.7534
62 -263.5432431562 0.439E-03 0.8169115206 0.0257229468 11382.9797
63 -263.5432402966 0.432E-03 0.8168601225 0.0257221010 11511.2114
65 -263.5433604044 0.434E-03 0.8175455677 0.0257460886 11602.8559
67 -263.5432468617 0.422E-03 0.8166577879 0.0257331603 11682.2278
68 -263.5433914449 0.441E-03 0.8176839238 0.0257538376 11818.9070
69 -263.5434188107 0.435E-03 0.8179974880 0.0257528910 11889.5062
71 -263.5433472306 0.431E-03 0.8174572403 0.0257429832 12095.6281
72 -263.5432573796 0.434E-03 0.8168399840 0.0257297661 12170.4951
73 -263.5432499084 0.428E-03 0.8166922680 0.0257302361 12172.1773
74 -263.5432263519 0.423E-03 0.8166916562 0.0257212852 12365.5887
75 -263.5432294959 0.418E-03 0.8167571740 0.0257196758 12406.1688
77 -263.5432135765 0.417E-03 0.8165874689 0.0257188513 12598.2747
78 -263.5432498934 0.413E-03 0.8169202487 0.0257224740 12744.5226
79 -263.5432475915 0.408E-03 0.8171060650 0.0257170122 12761.5111
80 -263.5432756753 0.404E-03 0.8172896222 0.0257214156 12942.2647
82 -263.5431957273 0.399E-03 0.8167395005 0.0257100374 13100.7868
84 -263.5431905581 0.405E-03 0.8166658927 0.0257097904 13162.2347
85 -263.5431455930 0.403E-03 0.8164564504 0.0257002198 13180.6692
86 -263.5432502718 0.407E-03 0.8172461716 0.0257133298 13313.1587
87 -263.5431662689 0.411E-03 0.8165586632 0.0257031863 13442.1390
88 -263.5431736510 0.407E-03 0.8166021092 0.0257043669 13451.8929
89 -263.5432214823 0.405E-03 0.8169340486 0.0257116562 13593.5523
90 -263.5432213466 0.401E-03 0.8169892342 0.0257097313 13620.8268
91 -263.5432443315 0.397E-03 0.8171346164 0.0257138217 13800.9378
93 -263.5432408916 0.388E-03 0.8170633747 0.0257153615 13863.2868
94 -263.5433038543 0.389E-03 0.8174853033 0.0257254984 13958.0678
95 -263.5432559240 0.388E-03 0.8171477827 0.0257183890 14064.1833
96 -263.5433039448 0.387E-03 0.8174684207 0.0257259810 14129.6478
97 -263.5432942018 0.383E-03 0.8174598282 0.0257227932 14247.6271
100 -263.5433207104 0.368E-03 0.8176765495 0.0257252342 14305.5797
101 -263.5433199480 0.364E-03 0.8176306225 0.0257269322 14377.4265
103 -263.5432659866 0.363E-03 0.8174082709 0.0257147555 14551.3646
104 -263.5432319305 0.361E-03 0.8172562924 0.0257072674 14621.0714
105 -263.5432126622 0.358E-03 0.8172014844 0.0257017602 14746.7038
106 -263.5432493275 0.356E-03 0.8173905050 0.0257083066 14771.7597
107 -263.5432478390 0.353E-03 0.8174189469 0.0257070089 14884.5158
109 -263.5432043728 0.346E-03 0.8171505586 0.0256993758 14927.1960
110 -263.5432074442 0.343E-03 0.8172043159 0.0256993190 14948.0538
111 -263.5432052192 0.340E-03 0.8171782898 0.0256994508 15005.9967
112 -263.5432037524 0.337E-03 0.8171255683 0.0257000838 15062.8547
113 -263.5431965312 0.334E-03 0.8171911436 0.0256952133 15205.7707
114 -263.5431870604 0.331E-03 0.8171947680 0.0256916358 15308.0234
115 -263.5431779738 0.328E-03 0.8170567189 0.0256923187 15312.8686
116 -263.5432241993 0.329E-03 0.8174531167 0.0256968885 15407.7797
118 -263.5431935246 0.329E-03 0.8172755536 0.0256917917 15475.8808
119 -263.5432577655 0.332E-03 0.8177209695 0.0257008580 15477.8318
120 -263.5432622133 0.329E-03 0.8178804685 0.0256984637 15750.6987
123 -263.5432179944 0.313E-03 0.8178116124 0.0256848818 16007.9658
124 -263.5431983125 0.311E-03 0.8176477295 0.0256824534 16031.1200
125 -263.5432062250 0.308E-03 0.8176977634 0.0256832884 16220.7318
126 -263.5432253599 0.307E-03 0.8179429438 0.0256833539 16236.0695
127 -263.5432018477 0.305E-03 0.8177087786 0.0256820839 16316.8908
128 -263.5432110445 0.303E-03 0.8178299230 0.0256822892 16439.3565
129 -263.5431949303 0.301E-03 0.8177674925 0.0256784445 16473.8630
131 -263.5432319247 0.298E-03 0.8178337448 0.0256889231 16519.8257
132 -263.5432379460 0.295E-03 0.8178816833 0.0256895922 16547.5879
133 -263.5432356515 0.293E-03 0.8179343490 0.0256876901 16687.7399
134 -263.5432393550 0.285E-03 0.8180926787 0.0256832504 16708.5526
135 -263.5432618043 0.284E-03 0.8182920922 0.0256852881 16720.7819
136 -263.5432694366 0.282E-03 0.8182871377 0.0256879844 16789.1527
137 -263.5432618600 0.280E-03 0.8182232542 0.0256875755 16931.7235
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.540947 GB ] [ VIRT MEM : 17.758343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42833.483986 s ] [ CPU TIME: 3008763.480058 s ] <<<<< ..
* Number of generators 10479730
.. >>>>> [ RES MEM : 13.540947 GB ] [ VIRT MEM : 17.758343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42833.506871 s ] [ CPU TIME: 3008763.502111 s ] <<<<< ..
* Number of selectors 10479730
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8419181282773295
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40219317
# PT2 -0.14103476 0.00027991
# rPT2 -0.13750324 0.00027290
#
# E+PT2 -263.54322794 0.00027991
# E+rPT2 -263.53969641 0.00027290
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.028646410728702E-003
E = -263.402193171508
Variance = 0.817963218012304
PT norm = 0.160259755194387
PT2 = -0.141034764668054
rPT2 = -0.137503242874634
E+PT2 = -263.543227936176 +/- 2.799059587521304E-004
E+rPT2 = -263.539696414382 +/- 2.728970911458498E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.48680898426
Vee = 295.710723613160
Vecp = 0.000000000000000E+000
T = 263.103599114534
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1390 -263.57367990
-0.1402 -263.59465748
-0.1410 -263.61433778
-0.1455 -263.57303357
-0.1528 -263.57769465
-0.1698 -263.58076693
-0.2028 -263.57579914
=========== ===================
* Number of unique beta determinants 1860791
* Number of unique alpha determinants 1904865
.. >>>>> [ RES MEM : 14.799629 GB ] [ VIRT MEM : 22.349922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45405.271365 s ] [ CPU TIME: 3186451.752652 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 33.43989143520594
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4021931722 0.006029 0.533E-03
2 -263.4046935131 0.006948 0.239E-04
3 -263.4047403641 0.006998 0.572E-05
4 -263.4047471737 0.007036 0.218E-06
5 -263.4047478564 0.007045 0.393E-07
6 -263.4047479494 0.007048 0.995E-08
7 -263.4047479750 0.007050 0.199E-08
8 -263.4047479810 0.007051 0.351E-09
9 -263.4047479821 0.007051 0.679E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.161343 GB ] [ VIRT MEM : 46.395344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68227.435193 s ] [ CPU TIME: 4762788.993871 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.630234 GB ] [ VIRT MEM : 22.174133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68229.328942 s ] [ CPU TIME: 4762796.746971 s ] <<<<< ..
* Energy of state 1 -263.4047479821120
* S^2 of state 1 0.7050711409047557E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.057156 GB ] [ VIRT MEM : 18.283188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68497.545729 s ] [ CPU TIME: 4766250.746999 s ] <<<<< ..
* Number of generators 20958302
.. >>>>> [ RES MEM : 14.057156 GB ] [ VIRT MEM : 18.283188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68497.591378 s ] [ CPU TIME: 4766254.025985 s ] <<<<< ..
* Number of selectors 20958302
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4047479821120
.. >>>>> [ RES MEM : 17.653168 GB ] [ VIRT MEM : 21.880688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68516.748897 s ] [ CPU TIME: 4767174.775893 s ] <<<<< ..
* Number of generators 20958302
.. >>>>> [ RES MEM : 17.653168 GB ] [ VIRT MEM : 21.880688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68516.792509 s ] [ CPU TIME: 4767174.819340 s ] <<<<< ..
* Number of selectors 20958302
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22752965
* Number of fragmented tasks 29524
* Number of threads for PT2 72
* Memory (Gb) 34.76264077253640
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5459811409 0.403E-02 0.8200116292 0.0257043486 2632.7916
4 -263.5458960404 0.271E-02 0.8203519353 0.0256512175 3162.0163
5 -263.5449243335 0.208E-02 0.8149813480 0.0254597999 3719.3002
6 -263.5436640101 0.214E-02 0.8067803928 0.0252603356 4267.4532
7 -263.5432343228 0.184E-02 0.8037372197 0.0251919166 4739.1435
8 -263.5429048496 0.161E-02 0.8030504247 0.0251001941 5285.1271
9 -263.5432554054 0.146E-02 0.8059464503 0.0251409533 5711.8792
10 -263.5434595058 0.132E-02 0.8080589053 0.0251498615 5913.4199
11 -263.5432591524 0.121E-02 0.8058263653 0.0251376884 6115.0099
12 -263.5429086472 0.116E-02 0.8020783808 0.0251315578 6602.3396
13 -263.5432570477 0.112E-02 0.8041887652 0.0251988518 6959.8002
14 -263.5438707845 0.121E-02 0.8079165114 0.0253127508 7473.2784
15 -263.5439062760 0.113E-02 0.8081259608 0.0253178773 7843.8252
17 -263.5438513039 0.980E-03 0.8076571152 0.0253187754 8063.4048
18 -263.5436651717 0.943E-03 0.8066587761 0.0252866114 8496.4922
19 -263.5434546001 0.916E-03 0.8053202738 0.0252511579 9007.0223
20 -263.5434232171 0.869E-03 0.8049771057 0.0252472849 9438.6843
21 -263.5433228173 0.832E-03 0.8044192672 0.0252305042 9678.1133
22 -263.5438060975 0.932E-03 0.8070339332 0.0253214127 9990.8675
23 -263.5440267541 0.910E-03 0.8084751189 0.0253550246 10050.7994
24 -263.5440633815 0.872E-03 0.8080005066 0.0253827748 10434.1344
25 -263.5440396825 0.836E-03 0.8079080713 0.0253792118 10604.9903
26 -263.5438921537 0.817E-03 0.8069528560 0.0253578472 10705.0417
27 -263.5438542854 0.787E-03 0.8070181419 0.0253401004 11139.9477
28 -263.5438576898 0.758E-03 0.8070698007 0.0253369237 11664.9342
29 -263.5438044155 0.733E-03 0.8069230249 0.0253225310 12043.8152
30 -263.5438326608 0.711E-03 0.8066288904 0.0253366846 12509.8762
31 -263.5436482407 0.712E-03 0.8056188287 0.0253052175 12801.0785
32 -263.5437994651 0.706E-03 0.8062742584 0.0253381975 13186.3779
33 -263.5438140579 0.684E-03 0.8059740282 0.0253511691 13333.8503
34 -263.5437558520 0.666E-03 0.8054712714 0.0253438977 13821.7682
35 -263.5436257793 0.651E-03 0.8044309644 0.0253309641 14059.3194
36 -263.5435596098 0.636E-03 0.8038287532 0.0253247489 14423.2253
37 -263.5436633395 0.627E-03 0.8043626314 0.0253464606 14587.5517
39 -263.5437323108 0.596E-03 0.8046022765 0.0253599597 14627.3314
40 -263.5437527262 0.572E-03 0.8044242421 0.0253711988 15086.2283
41 -263.5437149525 0.559E-03 0.8043011541 0.0253617771 15375.3824
42 -263.5435535285 0.569E-03 0.8033490908 0.0253324835 15751.9382
43 -263.5436100343 0.559E-03 0.8037368912 0.0253404867 16160.0704
45 -263.5436899972 0.529E-03 0.8045849421 0.0253412536 16476.3425
47 -263.5436176046 0.510E-03 0.8043138787 0.0253254154 16972.1348
48 -263.5437274910 0.511E-03 0.8049804640 0.0253434242 17097.8735
49 -263.5437648909 0.502E-03 0.8054697019 0.0253423415 17331.0550
50 -263.5438020938 0.489E-03 0.8057648711 0.0253472528 17652.3791
51 -263.5437790431 0.480E-03 0.8055647998 0.0253464243 17694.7253
52 -263.5438456278 0.475E-03 0.8061841607 0.0253522405 17887.1872
53 -263.5439912545 0.488E-03 0.8070753128 0.0253755255 18120.1383
54 -263.5439186664 0.485E-03 0.8064394294 0.0253675591 18229.7733
55 -263.5439777046 0.479E-03 0.8070492531 0.0253714110 18351.5485
56 -263.5439510361 0.486E-03 0.8071584111 0.0253574480 18560.6663
57 -263.5439089031 0.479E-03 0.8066596448 0.0253569840 18600.5864
58 -263.5438616243 0.473E-03 0.8066127175 0.0253438585 18723.6454
59 -263.5438182840 0.467E-03 0.8063222247 0.0253372611 18869.3846
60 -263.5438013236 0.459E-03 0.8063533318 0.0253302801 19033.8943
62 -263.5438596979 0.449E-03 0.8067137151 0.0253415100 19330.6584
63 -263.5438345274 0.442E-03 0.8067421364 0.0253322336 19526.1844
64 -263.5437990817 0.437E-03 0.8064940946 0.0253266103 19571.5005
65 -263.5437314426 0.429E-03 0.8059140043 0.0253212548 19578.3183
66 -263.5436798136 0.425E-03 0.8054523784 0.0253165675 19588.0534
67 -263.5436163287 0.424E-03 0.8051679041 0.0253034965 19861.7794
68 -263.5436621724 0.420E-03 0.8055304246 0.0253086136 20088.8004
69 -263.5436725546 0.414E-03 0.8055614496 0.0253111159 20251.7263
71 -263.5435421096 0.412E-03 0.8046177037 0.0252914762 20546.5723
72 -263.5434631666 0.414E-03 0.8041642196 0.0252768901 20649.7607
74 -263.5434741244 0.406E-03 0.8044579816 0.0252729454 20983.3464
75 -263.5435349618 0.403E-03 0.8049311092 0.0252786635 21076.7613
76 -263.5435189579 0.398E-03 0.8048219685 0.0252759494 21281.3540
77 -263.5434508582 0.398E-03 0.8044511396 0.0252640480 21534.2574
78 -263.5433995358 0.397E-03 0.8041188821 0.0252552613 21814.2382
80 -263.5435778939 0.409E-03 0.8052205365 0.0252850894 21937.1033
81 -263.5435917289 0.404E-03 0.8053335758 0.0252867735 22122.1877
82 -263.5435680142 0.400E-03 0.8051764461 0.0252831691 22252.2984
84 -263.5435762944 0.390E-03 0.8052554333 0.0252828351 22485.0695
85 -263.5435187654 0.395E-03 0.8048453966 0.0252762347 22492.7015
86 -263.5435707970 0.394E-03 0.8051857381 0.0252833901 22769.6016
87 -263.5436236572 0.393E-03 0.8054754976 0.0252922852 22906.7903
88 -263.5435869158 0.390E-03 0.8052470591 0.0252864056 23011.8294
89 -263.5435919722 0.386E-03 0.8053317819 0.0252855930 23149.0614
90 -263.5435753203 0.382E-03 0.8052782107 0.0252810708 23185.6726
91 -263.5435922657 0.378E-03 0.8054366617 0.0252816168 23410.8599
92 -263.5435375592 0.378E-03 0.8050637198 0.0252731653 23471.8293
93 -263.5435440556 0.374E-03 0.8050947849 0.0252743530 23781.2474
95 -263.5434902581 0.369E-03 0.8047330130 0.0252668487 23913.4968
96 -263.5435017858 0.365E-03 0.8048498187 0.0252674557 24069.0494
97 -263.5435403196 0.361E-03 0.8053077555 0.0252668688 24216.3973
98 -263.5435046737 0.359E-03 0.8051631739 0.0252589281 24310.7424
100 -263.5434353179 0.367E-03 0.8045917588 0.0252513395 24346.9107
101 -263.5434156254 0.364E-03 0.8045266109 0.0252468285 24587.5692
103 -263.5434149390 0.359E-03 0.8046175421 0.0252448447 24790.2523
104 -263.5434545558 0.358E-03 0.8048506849 0.0252516843 25064.1464
105 -263.5434041860 0.358E-03 0.8045227476 0.0252433810 25289.0327
107 -263.5433407592 0.354E-03 0.8040721619 0.0252346145 25415.0693
110 -263.5434327480 0.345E-03 0.8046026582 0.0252518347 25762.9567
112 -263.5434276161 0.340E-03 0.8046233904 0.0252487090 25874.0311
113 -263.5434482474 0.338E-03 0.8046893940 0.0252537106 26079.4004
114 -263.5434771411 0.336E-03 0.8049615046 0.0252557548 26289.4346
115 -263.5434454681 0.334E-03 0.8047204022 0.0252513115 26407.5964
118 -263.5435269730 0.339E-03 0.8053914345 0.0252607213 26483.0351
120 -263.5434743504 0.336E-03 0.8049853780 0.0252552094 26808.2187
122 -263.5434348449 0.330E-03 0.8046018773 0.0252528260 27010.7235
123 -263.5434200190 0.328E-03 0.8044606240 0.0252516979 27230.1233
124 -263.5434057401 0.325E-03 0.8044477675 0.0252473995 27644.6302
125 -263.5434183639 0.323E-03 0.8045441689 0.0252489360 27772.4723
126 -263.5434138680 0.320E-03 0.8045725809 0.0252462249 27930.7195
127 -263.5433964498 0.318E-03 0.8044442280 0.0252439973 27969.1045
128 -263.5434218343 0.317E-03 0.8046644064 0.0252465788 28207.7660
129 -263.5434117085 0.315E-03 0.8046621210 0.0252431653 28260.6964
131 -263.5433972870 0.311E-03 0.8046459732 0.0252391852 28388.8133
132 -263.5434057008 0.308E-03 0.8046711358 0.0252411175 28393.8997
133 -263.5434230222 0.306E-03 0.8047501135 0.0252452163 28560.8428
135 -263.5433933797 0.301E-03 0.8046112270 0.0252380910 28606.0324
136 -263.5434093437 0.299E-03 0.8046942012 0.0252410227 28700.2765
137 -263.5434311630 0.298E-03 0.8048881980 0.0252429542 29013.8703
138 -263.5434456248 0.296E-03 0.8049127260 0.0252468235 29071.1978
139 -263.5434457046 0.294E-03 0.8049146476 0.0252463249 29398.3473
143 -263.5435196131 0.292E-03 0.8053688735 0.0252585186 29587.7147
144 -263.5435324860 0.291E-03 0.8054392530 0.0252606120 29631.1420
145 -263.5435154561 0.289E-03 0.8053485421 0.0252574439 29880.4199
146 -263.5435062478 0.287E-03 0.8053536426 0.0252541855 29943.7454
147 -263.5435028143 0.285E-03 0.8053372048 0.0252536698 30040.7214
149 -263.5434840406 0.283E-03 0.8052774729 0.0252491124 30292.4324
150 -263.5434891040 0.281E-03 0.8053480730 0.0252489791 30352.3755
152 -263.5434545515 0.279E-03 0.8052063511 0.0252412273 30585.4673
153 -263.5434242558 0.278E-03 0.8050278778 0.0252358905 30695.1034
154 -263.5434937831 0.276E-03 0.8054809590 0.0252472892 30950.5494
155 -263.5434930614 0.274E-03 0.8054163198 0.0252483200 31082.6020
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.060093 GB ] [ VIRT MEM : 23.439407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99682.958543 s ] [ CPU TIME: 6993178.976492 s ] <<<<< ..
* Number of generators 20958302
.. >>>>> [ RES MEM : 19.060093 GB ] [ VIRT MEM : 23.439407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99683.004956 s ] [ CPU TIME: 6993179.022103 s ] <<<<< ..
* Number of selectors 20958302
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8444865181936819
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40474798
# PT2 -0.13874508 0.00027405
# rPT2 -0.13532827 0.00026730
#
# E+PT2 -263.54349306 0.00027405
# E+rPT2 -263.54007625 0.00026730
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 7.050711409047557E-003
E = -263.404747982112
Variance = 0.805416319812767
PT norm = 0.158897199389599
PT2 = -0.138745079303942
rPT2 = -0.135328267894630
E+PT2 = -263.543493061416 +/- 2.740508379643233E-004
E+rPT2 = -263.540076250007 +/- 2.673019137171677E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.48939503674
Vee = 295.705616209819
Vecp = 0.000000000000000E+000
T = 263.108737759759
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1375 -263.56370985
-0.1390 -263.56747016
-0.1402 -263.57876627
-0.1410 -263.59212460
-0.1455 -263.57455461
-0.1528 -263.57764407
-0.1698 -263.58051278
=========== ===================
* Number of unique beta determinants 3017976
* Number of unique alpha determinants 3090743
.. >>>>> [ RES MEM : 25.306854 GB ] [ VIRT MEM : 34.838230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109376.406122 s ] [ CPU TIME: 7653283.363141 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 64.75565910339355
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4047479825 0.007051 0.936E-03
2 -263.4091594874 0.008579 0.610E-04
3 -263.4092537451 0.008664 0.114E-04
4 -263.4092695878 0.008735 0.394E-06
5 -263.4092708910 0.008749 0.832E-07
6 -263.4092710593 0.008751 0.139E-07
7 -263.4092710996 0.008753 0.276E-08
8 -263.4092711080 0.008754 0.463E-09
9 -263.4092711096 0.008754 0.756E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.035820 GB ] [ VIRT MEM : 82.917397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197456.516641 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.973331 GB ] [ VIRT MEM : 34.477436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197460.459474 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4092711095551
* S^2 of state 1 0.8754128120280029E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.678288 GB ] [ VIRT MEM : 27.970764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197991.066283 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41918303
.. >>>>> [ RES MEM : 23.678288 GB ] [ VIRT MEM : 27.970764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197991.156685 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41918303
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4092711095551
.. >>>>> [ RES MEM : 31.178200 GB ] [ VIRT MEM : 35.475010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198023.916196 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41918303
.. >>>>> [ RES MEM : 31.178200 GB ] [ VIRT MEM : 35.475010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198024.002861 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41918303
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43710907
* Number of fragmented tasks 29901
* Number of threads for PT2 72
* Memory (Gb) 36.89279755506664
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5447170494 0.309E-02 0.7910655322 0.0245010832 4480.9555
4 -263.5451171072 0.212E-02 0.7887632952 0.0246878853 5409.2942
5 -263.5451789058 0.167E-02 0.7909338303 0.0246503708 6359.5466
6 -263.5440994698 0.176E-02 0.7845276675 0.0244740936 7380.4019
7 -263.5450016996 0.175E-02 0.7905960011 0.0246117886 8341.8731
8 -263.5445987324 0.156E-02 0.7890046924 0.0245149163 9196.6978
9 -263.5447654973 0.138E-02 0.7909324692 0.0245159872 10200.2149
10 -263.5444212556 0.128E-02 0.7893784824 0.0244423760 10393.3994
11 -263.5444180450 0.119E-02 0.7866076714 0.0245263502 10907.1271
12 -263.5445905136 0.110E-02 0.7877782589 0.0245479516 11659.8156
13 -263.5444221471 0.103E-02 0.7870129114 0.0245155978 12330.6212
14 -263.5444891315 0.951E-03 0.7878463178 0.0245168740 13174.7105
15 -263.5443774481 0.891E-03 0.7872286691 0.0244976261 13970.8609
16 -263.5444353841 0.835E-03 0.7879296703 0.0244945570 14203.1830
17 -263.5442487808 0.797E-03 0.7870035451 0.0244552422 14370.5524
18 -263.5441629905 0.756E-03 0.7866027650 0.0244399046 15139.3468
19 -263.5441696706 0.714E-03 0.7869673633 0.0244336373 16006.9203
20 -263.5440199634 0.712E-03 0.7861227417 0.0244103603 16871.8466
21 -263.5439922058 0.677E-03 0.7864038699 0.0243947901 17033.5838
Update outputs
2020-11-10 09:34:31 +01:00
22 -263.5439553111 0.646E-03 0.7861436865 0.0243935931 17682.1878
23 -263.5441284984 0.642E-03 0.7877845021 0.0244061116 18031.9170
24 -263.5442369174 0.624E-03 0.7888789186 0.0244164902 18480.9927
25 -263.5441575101 0.603E-03 0.7884898562 0.0244003383 19029.0705
26 -263.5442589205 0.588E-03 0.7894700292 0.0244086688 19152.9476
27 -263.5445029931 0.585E-03 0.7904100057 0.0244642742 19963.2853
28 -263.5446138923 0.574E-03 0.7906922841 0.0244923383 20832.9706
29 -263.5445736780 0.556E-03 0.7903457930 0.0244879836 21669.1985
30 -263.5445860721 0.537E-03 0.7904478356 0.0244880281 22447.4075
31 -263.5444837710 0.529E-03 0.7901426759 0.0244657348 22780.1008
32 -263.5444116177 0.517E-03 0.7897009080 0.0244551274 23454.3540
33 -263.5445100599 0.511E-03 0.7907248126 0.0244623701 23712.7449
34 -263.5444478882 0.498E-03 0.7908571073 0.0244349382 24486.3675
35 -263.5445597170 0.496E-03 0.7912330141 0.0244605446 24926.4956
36 -263.5444193643 0.502E-03 0.7900432690 0.0244449950 25368.6688
37 -263.5444282022 0.489E-03 0.7902022823 0.0244422629 25573.9851
38 -263.5444885368 0.479E-03 0.7904594536 0.0244552567 25906.8214
39 -263.5444745907 0.490E-03 0.7903916700 0.0244506445 25998.7458
40 -263.5444959077 0.478E-03 0.7902845076 0.0244626447 26593.7396
41 -263.5445131634 0.466E-03 0.7905132816 0.0244617902 27387.3557
42 -263.5444609003 0.458E-03 0.7903136714 0.0244509877 28002.2827
43 -263.5443223962 0.468E-03 0.7894214629 0.0244274296 28768.6042
44 -263.5443858583 0.462E-03 0.7896919341 0.0244412259 28908.1986
45 -263.5442792025 0.479E-03 0.7889927760 0.0244255925 29296.3716
46 -263.5442427229 0.470E-03 0.7888401423 0.0244180919 29406.6086
47 -263.5442776673 0.461E-03 0.7893117884 0.0244185597 30083.8325
48 -263.5442484145 0.452E-03 0.7891412736 0.0244125996 30338.9352
49 -263.5442223902 0.443E-03 0.7890052591 0.0244072817 30706.5766
50 -263.5442739623 0.437E-03 0.7891392164 0.0244196398 31248.3289
51 -263.5442568790 0.425E-03 0.7888879783 0.0244198174 31750.8330
52 -263.5442864481 0.418E-03 0.7890895729 0.0244240876 31931.5840
53 -263.5443141006 0.411E-03 0.7892357227 0.0244305789 32073.9018
54 -263.5443311975 0.404E-03 0.7895036957 0.0244305785 32481.1336
55 -263.5443100255 0.397E-03 0.7892743962 0.0244292512 32716.5055
56 -263.5442619514 0.393E-03 0.7888906326 0.0244239588 32858.7867
57 -263.5443147486 0.389E-03 0.7894351363 0.0244276765 33039.3433
58 -263.5443035208 0.383E-03 0.7891919202 0.0244298758 33411.1656
59 -263.5442622555 0.372E-03 0.7888977693 0.0244241088 33655.7408
60 -263.5443098368 0.369E-03 0.7889836391 0.0244373531 33755.3964
61 -263.5443249020 0.363E-03 0.7892062172 0.0244365641 34023.4285
62 -263.5443276737 0.357E-03 0.7891267087 0.0244387142 34376.1407
63 -263.5442551168 0.359E-03 0.7885076422 0.0244301653 34886.7775
64 -263.5441484283 0.369E-03 0.7878877438 0.0244108515 35281.6098
65 -263.5441383639 0.364E-03 0.7878042679 0.0244101269 35345.5445
67 -263.5441045736 0.355E-03 0.7874890797 0.0244079100 35438.4659
68 -263.5440333692 0.356E-03 0.7869835597 0.0243985484 35755.8917
69 -263.5439673898 0.343E-03 0.7867719140 0.0243808851 36161.2531
70 -263.5439118919 0.343E-03 0.7862375341 0.0243762589 36382.8621
71 -263.5438711257 0.340E-03 0.7859602518 0.0243699277 36763.2604
72 -263.5438491370 0.336E-03 0.7857484202 0.0243677883 37001.3406
74 -263.5439123434 0.334E-03 0.7861881175 0.0243757349 37629.2757
75 -263.5439474755 0.332E-03 0.7863023429 0.0243839157 37778.7646
76 -263.5439511016 0.330E-03 0.7865687629 0.0243770091 37878.1396
77 -263.5439175770 0.328E-03 0.7863536307 0.0243713061 38389.7005
78 -263.5438980915 0.324E-03 0.7863267691 0.0243660266 38785.7038
79 -263.5438928196 0.320E-03 0.7863745197 0.0243640122 39064.6616
80 -263.5438700291 0.317E-03 0.7862289511 0.0243601697 39379.7846
81 -263.5438899778 0.314E-03 0.7864310535 0.0243621826 39682.8284
82 -263.5438581754 0.311E-03 0.7862929564 0.0243560092 39999.0527
83 -263.5438632160 0.308E-03 0.7861699326 0.0243618460 40210.3308
84 -263.5439596057 0.319E-03 0.7867844009 0.0243763601 40392.3376
85 -263.5439133238 0.319E-03 0.7864370478 0.0243695368 40667.8629
86 -263.5439991385 0.315E-03 0.7869621144 0.0243827723 41024.6095
87 -263.5439780662 0.312E-03 0.7866992607 0.0243835578 41435.8112
88 -263.5440199668 0.311E-03 0.7870885094 0.0243881958 41551.0039
89 -263.5440804492 0.313E-03 0.7874545670 0.0243981304 41701.7255
90 -263.5440968007 0.310E-03 0.7876309442 0.0243997239 41930.4318
91 -263.5440346450 0.313E-03 0.7872958240 0.0243888451 42301.4551
92 -263.5439415305 0.315E-03 0.7868806299 0.0243684828 42501.4576
93 -263.5439801146 0.314E-03 0.7870982440 0.0243759501 42706.0526
94 -263.5439587532 0.312E-03 0.7869501111 0.0243730962 42905.5195
95 -263.5439876571 0.310E-03 0.7871883103 0.0243758537 43055.0117
96 -263.5439963469 0.307E-03 0.7872560485 0.0243766305 43129.8526
97 -263.5439863810 0.304E-03 0.7871635267 0.0243753094 43443.4433
98 -263.5439328230 0.305E-03 0.7867654191 0.0243678028 43518.0147
99 -263.5439757064 0.305E-03 0.7869329569 0.0243770430 43699.0046
100 -263.5440039765 0.303E-03 0.7870381625 0.0243832421 43811.1728
101 -263.5440543655 0.305E-03 0.7873473120 0.0243920287 43988.5667
102 -263.5440200738 0.304E-03 0.7871114724 0.0243867761 44077.3346
103 -263.5439880398 0.302E-03 0.7869451841 0.0243806940 44413.4650
104 -263.5440063774 0.299E-03 0.7872195255 0.0243787128 44924.4548
105 -263.5440334153 0.298E-03 0.7872926922 0.0243861356 45226.7415
106 -263.5440129170 0.296E-03 0.7872087402 0.0243814391 45430.1688
108 -263.5440299082 0.291E-03 0.7872847381 0.0243852280 45618.9668
110 -263.5440382713 0.288E-03 0.7874191124 0.0243854579 45810.4739
111 -263.5440410370 0.285E-03 0.7873734893 0.0243875674 46191.8626
112 -263.5440654483 0.284E-03 0.7875400239 0.0243908733 46400.0902
113 -263.5440405967 0.282E-03 0.7874189427 0.0243859250 46555.7066
114 -263.5440887480 0.284E-03 0.7878398397 0.0243907918 46887.7706
115 -263.5440623968 0.283E-03 0.7877158278 0.0243854004 47171.6708
116 -263.5439959383 0.288E-03 0.7872647098 0.0243749630 47316.0538
117 -263.5439842050 0.286E-03 0.7872592706 0.0243711229 47454.7200
119 -263.5440033790 0.277E-03 0.7873122653 0.0243761613 47649.8046
120 -263.5439827718 0.276E-03 0.7871396776 0.0243737686 47962.4340
121 -263.5439873889 0.274E-03 0.7872082973 0.0243735543 48134.5087
122 -263.5439806251 0.271E-03 0.7872421562 0.0243702330 48229.5073
123 -263.5440102754 0.271E-03 0.7874788939 0.0243732722 48678.1371
124 -263.5439823833 0.270E-03 0.7873236705 0.0243681803 49093.6376
125 -263.5440286231 0.272E-03 0.7875914990 0.0243768102 49391.9920
126 -263.5439816705 0.274E-03 0.7872836262 0.0243692161 49880.9979
127 -263.5440407335 0.278E-03 0.7876042302 0.0243801158 50032.1817
128 -263.5440517858 0.276E-03 0.7876425291 0.0243825828 50172.6228
129 -263.5440374446 0.273E-03 0.7875014215 0.0243819119 50454.4266
131 -263.5440227912 0.270E-03 0.7875132884 0.0243764134 50652.4766
132 -263.5440400471 0.268E-03 0.7875434468 0.0243810754 50845.5675
133 -263.5440836522 0.270E-03 0.7877866737 0.0243897860 50968.2176
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.064610 GB ] [ VIRT MEM : 35.716911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249162.362428 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41918303
.. >>>>> [ RES MEM : 31.064610 GB ] [ VIRT MEM : 35.716911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249162.456207 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41918303
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8488897698485656
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40927111
# PT2 -0.13483029 0.00026830
# rPT2 -0.13161962 0.00026191
#
# E+PT2 -263.54410140 0.00026830
# E+rPT2 -263.54089073 0.00026191
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 8.754128120280029E-003
E = -263.409271109555
Variance = 0.787889986339132
PT norm = 0.156184228345376
PT2 = -0.134830287531182
rPT2 = -0.131619622533655
E+PT2 = -263.544101397086 +/- 2.682951784976324E-004
E+rPT2 = -263.540890732089 +/- 2.619063621984136E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.49279072157
Vee = 295.695953782966
Vecp = 0.000000000000000E+000
T = 263.117272743992
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1353 -263.56979666
-0.1375 -263.56782778
-0.1390 -263.56835412
-0.1402 -263.57325026
-0.1410 -263.58052603
-0.1455 -263.57406107
-0.1528 -263.57668490
=========== ===================
* Number of unique beta determinants 4661620
* Number of unique alpha determinants 4833820
.. >>>>> [ RES MEM : 46.052830 GB ] [ VIRT MEM : 58.536060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289641.946359 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886078
* Number of threads for diagonalization 72
* Memory(Gb) 125.5299764461815
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4092711096 0.008754 0.173E-02
2 -263.4172711767 0.011025 0.186E-03
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