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Ec/benzene/cc-pvdz/benzene.nofci.out
2487 4fe47620f6 update T2
2020-11-10 20:33:15 +01:00

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Date: 04/11/2020 02:19:02
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.1.77:41279
* mo_num 114
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000949 s ] [ CPU TIME: 0.232080 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002881 s ] [ CPU TIME: 0.327800 s ] <<<<< ..
* N_int 2
MO map initialized: 21487290
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025152 s ] [ CPU TIME: 1.440389 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033533 s ] [ CPU TIME: 1.859340 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046585 s ] [ CPU TIME: 2.514991 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050028 s ] [ CPU TIME: 2.727985 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054921 s ] [ CPU TIME: 2.992482 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020046 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059366 s ] [ CPU TIME: 3.237813 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020229 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063668 s ] [ CPU TIME: 3.516869 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020229 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064911 s ] [ CPU TIME: 3.599416 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021698 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131870 s ] [ CPU TIME: 7.494703 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021847 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135566 s ] [ CPU TIME: 7.737470 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141443 s ] [ CPU TIME: 8.123649 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021885 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144542 s ] [ CPU TIME: 8.328080 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 160.661808013916 MB
Number of AO integrals : 13722502
cpu time : 526.513088000000 s
wall time : 8.40015387535095 s ( x 62.6789813392558 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.178608 GB ] [ VIRT MEM : 5.306335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.504447 s ] [ CPU TIME: 530.624742 s ] <<<<< ..
Buffers : 51.06487 MB / core
5.833333 % in 5.46914505958557 s 238.247158050537 MB
Molecular integrals provided:
Size of MO map 235.959751129150 MB
Number of MO integrals: 12061379
cpu time : 467.754877000000 s
wall time : 8.09646081924438 s ( x 57.7727586710725 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.971355 GB ] [ VIRT MEM : 6.164516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.573977 s ] [ CPU TIME: 998.719029 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.971355 GB ] [ VIRT MEM : 6.164516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.575651 s ] [ CPU TIME: 998.836658 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.972263 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.628053 s ] [ CPU TIME: 1002.498395 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.972263 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.628891 s ] [ CPU TIME: 1002.557568 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.975281 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.681521 s ] [ CPU TIME: 1006.237767 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.975353 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.756671 s ] [ CPU TIME: 1011.464318 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.975353 GB ] [ VIRT MEM : 6.168427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.757499 s ] [ CPU TIME: 1011.522946 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.976097 GB ] [ VIRT MEM : 6.171413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.758896 s ] [ CPU TIME: 1011.614365 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.991779 GB ] [ VIRT MEM : 6.194874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.761543 s ] [ CPU TIME: 1011.798177 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.991779 GB ] [ VIRT MEM : 6.194874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.762448 s ] [ CPU TIME: 1011.861168 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.991779 GB ] [ VIRT MEM : 6.194874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.779596 s ] [ CPU TIME: 1013.060425 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.991779 GB ] [ VIRT MEM : 6.194874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.780417 s ] [ CPU TIME: 1013.117816 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.325340 GB ] [ VIRT MEM : 8.092342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.502955 s ] [ CPU TIME: 1056.866919 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.325592 GB ] [ VIRT MEM : 8.092342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.520059 s ] [ CPU TIME: 1057.424279 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.327553 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.552864 s ] [ CPU TIME: 1058.651620 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.327553 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.553639 s ] [ CPU TIME: 1058.704881 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.327553 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.564836 s ] [ CPU TIME: 1059.468501 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.327553 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.576398 s ] [ CPU TIME: 1060.252985 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.595195 s ] [ CPU TIME: 1061.533788 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.595973 s ] [ CPU TIME: 1061.587221 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.596777 s ] [ CPU TIME: 1061.642096 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.598065 s ] [ CPU TIME: 1061.730161 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.598427 s ] [ CPU TIME: 1061.754808 s ] <<<<< ..
* Nuclear repulsion energy 203.8798189745396
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.327732 GB ] [ VIRT MEM : 8.158562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.599288 s ] [ CPU TIME: 1061.814205 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.332851 GB ] [ VIRT MEM : 8.161549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.607480 s ] [ CPU TIME: 1062.375750 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.332851 GB ] [ VIRT MEM : 8.161549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.608251 s ] [ CPU TIME: 1062.428868 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.332851 GB ] [ VIRT MEM : 8.161549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.609782 s ] [ CPU TIME: 1062.533187 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.333340 GB ] [ VIRT MEM : 8.161549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.612324 s ] [ CPU TIME: 1062.698300 s ] <<<<< ..
* Energy of state 1 -230.7208638263375
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.164799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.697008 s ] [ CPU TIME: 1068.449314 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.164799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.697899 s ] [ CPU TIME: 1068.510605 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.167786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.699471 s ] [ CPU TIME: 1068.618480 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.167786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.699896 s ] [ CPU TIME: 1068.647980 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 2.333447 GB ] [ VIRT MEM : 8.167786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.700277 s ] [ CPU TIME: 1068.674322 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7208638263375
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.335674 GB ] [ VIRT MEM : 8.178513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.743675 s ] [ CPU TIME: 1070.912702 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.336170 GB ] [ VIRT MEM : 8.178513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.622575 s ] [ CPU TIME: 1083.623938 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.336391 GB ] [ VIRT MEM : 8.178513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.628408 s ] [ CPU TIME: 1084.008570 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.336430 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.669919 s ] [ CPU TIME: 1086.868253 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2081420528502028E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.72086383
# PT2 -1.02469789 0.00000000
# rPT2 -0.66494706 0.00000000
#
# E+PT2 -231.74556171 0.00000000
# E+rPT2 -231.38581089 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.720863826338
Variance = 2.43712928494576
PT norm = 0.735541808205140
PT2 = -1.02469788651050
rPT2 = -0.664947062190931
E+PT2 = -231.745561712848 +/- 0.000000000000000E+000
E+rPT2 = -231.385810888528 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.336430 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.672016 s ] [ CPU TIME: 1087.014596 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 = 203.879818974540
Ven = -945.029432343870
Vee = 279.742511319887
Vecp = 0.000000000000000E+000
T = 230.686238223106
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.337227 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.721820 s ] [ CPU TIME: 1090.440353 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.337227 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.724935 s ] [ CPU TIME: 1090.648632 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.337227 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.728288 s ] [ CPU TIME: 1090.873083 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.337673 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.751639 s ] [ CPU TIME: 1092.467724 s ] <<<<< ..
* Energy of state 1 -230.7512175093416
* S^2 of state 1 0.3065125459515382E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.337841 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.801623 s ] [ CPU TIME: 1095.914121 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.337841 GB ] [ VIRT MEM : 8.178520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.802010 s ] [ CPU TIME: 1095.941608 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7512175093416
.. >>>>> [ RES MEM : 2.341362 GB ] [ VIRT MEM : 8.181507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.808270 s ] [ CPU TIME: 1096.378067 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.341362 GB ] [ VIRT MEM : 8.181507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.808619 s ] [ CPU TIME: 1096.402531 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7062585465610028E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -231.6985832974 0.00 2.3883733417 0.4386930658 0.5219
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.344151 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.349490 s ] [ CPU TIME: 1112.639245 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.344151 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.349878 s ] [ CPU TIME: 1112.666987 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 0.4214411572172733E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.75121751
# PT2 -0.94736579 0.00000000
# rPT2 -0.65849055 0.00000000
#
# E+PT2 -231.69858330 0.00000000
# E+rPT2 -231.40970806 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 3.065125459515382E-002
E = -230.751217509342
Variance = 2.38837334166920
PT norm = 0.662339086725500
PT2 = -0.947365788063320
rPT2 = -0.658490549917018
E+PT2 = -231.698583297405 +/- 0.000000000000000E+000
E+rPT2 = -231.409708059259 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.098358299057
Vee = 279.727707548812
Vecp = 0.000000000000000E+000
T = 230.739614266364
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6649 -233.84694668
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.344170 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.391261 s ] [ CPU TIME: 1115.539203 s ] <<<<< ..
* Energy of state 1 -230.7676836417406
* S^2 of state 1 0.4128446495841688E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.344341 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.794885 s ] [ CPU TIME: 1138.033549 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.344341 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.795269 s ] [ CPU TIME: 1138.060803 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7676836417406
.. >>>>> [ RES MEM : 2.344341 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.799796 s ] [ CPU TIME: 1138.376262 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.344341 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.800171 s ] [ CPU TIME: 1138.402887 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7116737589240074E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -231.6744270322 0.00 2.3520590507 0.4013895864 0.5321
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.344528 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.349416 s ] [ CPU TIME: 1156.151973 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.344528 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.349804 s ] [ CPU TIME: 1156.179938 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 0.6561820275554922E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.76768364
# PT2 -0.90674339 0.00000000
# rPT2 -0.64703163 0.00000000
#
# E+PT2 -231.67442703 0.00000000
# E+rPT2 -231.41471527 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 4.128446495841688E-002
E = -230.767683641741
Variance = 2.35205905065613
PT norm = 0.633553144069702
PT2 = -0.906743390497260
rPT2 = -0.647031631547986
E+PT2 = -231.674427032238 +/- 0.000000000000000E+000
E+rPT2 = -231.414715273289 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.153097691153
Vee = 279.721957277089
Vecp = 0.000000000000000E+000
T = 230.783637797784
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6585 -231.69744928
-0.6649 -232.37344748
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.344570 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.391800 s ] [ CPU TIME: 1159.061754 s ] <<<<< ..
* Energy of state 1 -230.7828523876472
* S^2 of state 1 0.3935173193825301E-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 : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.518548 s ] [ CPU TIME: 1167.889817 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.518930 s ] [ CPU TIME: 1167.917199 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7828523876472
.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.522792 s ] [ CPU TIME: 1168.190192 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.523172 s ] [ CPU TIME: 1168.217237 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7225041836500167E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -231.6575123615 0.00 2.3229220121 0.3687109875 0.5502
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.089640 s ] [ CPU TIME: 1189.933863 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.344666 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.090046 s ] [ CPU TIME: 1189.962572 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 0.8662573578846158E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.78285239
# PT2 -0.87465997 0.00000000
# rPT2 -0.63903920 0.00000000
#
# E+PT2 -231.65751236 0.00000000
# E+rPT2 -231.42189159 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 3.935173193825301E-002
E = -230.782852387647
Variance = 2.32292201210694
PT norm = 0.607215766859816
PT2 = -0.874659973883377
rPT2 = -0.639039199550943
E+PT2 = -231.657512361531 +/- 0.000000000000000E+000
E+rPT2 = -231.421891587198 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.174847619404
Vee = 279.708683252386
Vecp = 0.000000000000000E+000
T = 230.803493004831
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6470 -231.99567763
-0.6585 -231.81293412
-0.6649 -232.20295066
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.345406 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.133135 s ] [ CPU TIME: 1192.932861 s ] <<<<< ..
* Energy of state 1 -230.7997324769376
* S^2 of state 1 0.1104069170637604E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.345474 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.184650 s ] [ CPU TIME: 1196.516042 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.345474 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.185038 s ] [ CPU TIME: 1196.543931 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7997324769376
.. >>>>> [ RES MEM : 2.345474 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.189163 s ] [ CPU TIME: 1196.835760 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.345474 GB ] [ VIRT MEM : 8.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.189563 s ] [ CPU TIME: 1196.864225 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7441650331020355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -231.6434464462 0.00 2.2903096731 0.3445967707 0.8127
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.345860 GB ] [ VIRT MEM : 8.183918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.024027 s ] [ CPU TIME: 1235.976292 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.345860 GB ] [ VIRT MEM : 8.183918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.024414 s ] [ CPU TIME: 1236.001194 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 0.1099156624190080
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.79973248
# PT2 -0.84371397 0.00000000
# rPT2 -0.62748475 0.00000000
#
# E+PT2 -231.64344645 0.00000000
# E+rPT2 -231.42721723 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.104069170637604E-002
E = -230.799732476938
Variance = 2.29030967310348
PT norm = 0.587023654276708
PT2 = -0.843713969261340
rPT2 = -0.627484750565340
E+PT2 = -231.643446446199 +/- 0.000000000000000E+000
E+rPT2 = -231.427217227503 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.193017982478
Vee = 279.693441924680
Vecp = 0.000000000000000E+000
T = 230.820024606321
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6390 -231.71643553
-0.6470 -231.82114266
-0.6585 -231.79485206
-0.6649 -232.04063119
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.346836 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.067580 s ] [ CPU TIME: 1238.876548 s ] <<<<< ..
* Energy of state 1 -230.8181400199644
* S^2 of state 1 0.1644957392471160E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 33
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.347027 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.119069 s ] [ CPU TIME: 1242.394866 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.347027 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.119486 s ] [ CPU TIME: 1242.424079 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8181400199644
.. >>>>> [ RES MEM : 2.347027 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.123716 s ] [ CPU TIME: 1242.719308 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.347027 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.124102 s ] [ CPU TIME: 1242.746572 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7874867320060730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5555381667 0.928E-01 2.3315192253 0.2676826603 1.0071
77 -231.6299716052 0.00 2.2456371524 0.3246449318 1.3096
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.348450 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.453333 s ] [ CPU TIME: 1317.658153 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.348450 GB ] [ VIRT MEM : 8.195801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.453739 s ] [ CPU TIME: 1317.684847 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 0.1352992774244064
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.81814002
# PT2 -0.81183159 0.00000000
# rPT2 -0.61286732 0.00000000
#
# E+PT2 -231.62997161 0.00000000
# E+rPT2 -231.43100734 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.644957392471160E-002
E = -230.818140019964
Variance = 2.24563715240079
PT norm = 0.569776212054699
PT2 = -0.811831585228584
rPT2 = -0.612867316912677
E+PT2 = -231.629971605193 +/- 0.000000000000000E+000
E+rPT2 = -231.431007336877 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.190691703673
Vee = 279.661667933214
Vecp = 0.000000000000000E+000
T = 230.831064775955
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6275 -231.58991582
-0.6390 -231.64248566
-0.6470 -231.71353294
-0.6585 -231.73158213
-0.6649 -231.89765898
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.349350 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.503793 s ] [ CPU TIME: 1321.008624 s ] <<<<< ..
* Energy of state 1 -230.8419268502708
* S^2 of state 1 0.2866405884971559E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 62
* Number of unique alpha determinants 62
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.349407 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.557206 s ] [ CPU TIME: 1324.663917 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.349407 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.557611 s ] [ CPU TIME: 1324.693293 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8419268502708
.. >>>>> [ RES MEM : 2.349407 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.561353 s ] [ CPU TIME: 1324.961588 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.349407 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.561748 s ] [ CPU TIME: 1324.990065 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8741301298141480E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5238792815 0.106 2.2565348496 0.2387197835 1.0959
154 -231.6144216327 0.00 2.1910799660 0.2996481495 2.0147
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.350121 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.594289 s ] [ CPU TIME: 1452.572935 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.350121 GB ] [ VIRT MEM : 8.195869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.594687 s ] [ CPU TIME: 1452.599135 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 0.1676053456022861
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.84192685
# PT2 -0.77249478 0.00000000
# rPT2 -0.59438763 0.00000000
#
# E+PT2 -231.61442163 0.00000000
# E+rPT2 -231.43631448 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.866405884971559E-002
E = -230.841926850271
Variance = 2.19107996595939
PT norm = 0.547401269148580
PT2 = -0.772494782428213
rPT2 = -0.594387629256370
E+PT2 = -231.614421632699 +/- 0.000000000000000E+000
E+rPT2 = -231.436314479527 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.187190876712
Vee = 279.621119261869
Vecp = 0.000000000000000E+000
T = 230.844325790032
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6129 -231.60701541
-0.6275 -231.59994102
-0.6390 -231.62293323
-0.6470 -231.66567458
-0.6585 -231.68706627
-0.6649 -231.79907017
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.357761 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.242213 s ] [ CPU TIME: 1472.806515 s ] <<<<< ..
* Energy of state 1 -230.8752069888368
* S^2 of state 1 0.3463081217544327E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 114
* Number of unique alpha determinants 114
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.357933 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.299464 s ] [ CPU TIME: 1476.705651 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.357933 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.299850 s ] [ CPU TIME: 1476.733764 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8752069888368
.. >>>>> [ RES MEM : 2.357933 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.303904 s ] [ CPU TIME: 1477.024323 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.357933 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.304283 s ] [ CPU TIME: 1477.051866 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1047416925430298E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4956869659 0.110 2.1044262696 0.2103542190 1.3410
210 -231.5912717123 0.388E-02 2.1025941128 0.2668305782 2.4241
311 -231.5930389974 0.363E-02 2.1140545069 0.2668921460 3.4276
312 -231.5956072116 0.00 2.1156088876 0.2682209367 3.4278
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.358028 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.750129 s ] [ CPU TIME: 1708.182402 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.358028 GB ] [ VIRT MEM : 8.199940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.750533 s ] [ CPU TIME: 1708.208606 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 0.2121519800193126
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.87520699
# PT2 -0.72040022 0.00000000
# rPT2 -0.56804000 0.00000000
#
# E+PT2 -231.59560721 0.00000000
# E+rPT2 -231.44324699 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.463081217544327E-002
E = -230.875206988837
Variance = 2.11560888756165
PT norm = 0.517900508465833
PT2 = -0.720400222743803
rPT2 = -0.568040001481011
E+PT2 = -231.595607211581 +/- 0.000000000000000E+000
E+rPT2 = -231.443246990318 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.188862240352
Vee = 279.569166166987
Vecp = 0.000000000000000E+000
T = 230.864670109988
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5944 -231.59270801
-0.6129 -231.59803208
-0.6275 -231.59732205
-0.6390 -231.60968284
-0.6470 -231.63539730
-0.6585 -231.65284189
-0.6649 -231.72612368
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.942510 s ] [ CPU TIME: 1721.663789 s ] <<<<< ..
* Energy of state 1 -230.9197894638142
* S^2 of state 1 0.4110212355767267E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 193
* Number of unique alpha determinants 193
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.005095 s ] [ CPU TIME: 1725.765374 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.005492 s ] [ CPU TIME: 1725.794091 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9197894638142
.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.009880 s ] [ CPU TIME: 1726.108749 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.367855 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.010261 s ] [ CPU TIME: 1726.136481 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1393990516662598E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4582613085 0.122 1.9003053986 0.1766318308 1.9972
211 -231.5692501717 0.417E-02 1.9897124419 0.2315238699 3.0250
348 -231.5742765179 0.418E-02 2.0049545765 0.2331580764 4.0578
473 -231.5740254012 0.352E-02 2.0068653393 0.2328548801 5.1189
563 -231.5753955850 0.324E-02 2.0120252900 0.2332818582 6.1203
625 -231.5765002922 0.00 2.0096228772 0.2341338441 6.4630
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.368748 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.527579 s ] [ CPU TIME: 2182.825908 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.368748 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.527936 s ] [ CPU TIME: 2182.853240 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 0.2707322475125218
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.91978946
# PT2 -0.65671083 0.00000000
# rPT2 -0.53212286 0.00000000
#
# E+PT2 -231.57650029 0.00000000
# E+rPT2 -231.45191232 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 4.110212355767267E-002
E = -230.919789463814
Variance = 2.00962287722803
PT norm = 0.483873789432730
PT2 = -0.656710828421106
rPT2 = -0.532122858116756
E+PT2 = -231.576500292235 +/- 0.000000000000000E+000
E+rPT2 = -231.451912321931 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.194511426126
Vee = 279.500913240133
Vecp = 0.000000000000000E+000
T = 230.893989747639
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5680 -231.58029171
-0.5944 -231.58501788
-0.6129 -231.58940914
-0.6275 -231.59076642
-0.6390 -231.59841473
-0.6470 -231.61426432
-0.6585 -231.62697272
=========== ===================
* Number of unique alpha determinants 318
* Number of unique beta determinants 318
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.692466 s ] [ CPU TIME: 2194.497526 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.693330 s ] [ CPU TIME: 2194.560202 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.694580 s ] [ CPU TIME: 2194.649332 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.695553 s ] [ CPU TIME: 2194.718521 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.368965 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.695918 s ] [ CPU TIME: 2194.744953 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) 0.2761539071798325E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -230.9199389779 0.040830 0.271E-01
2 -230.9763494813 0.054648 0.221E-02
3 -230.9772973690 0.053014 0.122E-03
4 -230.9774093593 0.053983 0.326E-05
5 -230.9774145194 0.053897 0.109E-06
6 -230.9774147002 0.053907 0.172E-08
7 -230.9774147031 0.053911 0.270E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.369675 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.758309 s ] [ CPU TIME: 2199.184785 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.369675 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.758741 s ] [ CPU TIME: 2199.215875 s ] <<<<< ..
* Energy of state 1 -230.9774147030995
* S^2 of state 1 0.5391103101452530E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.369781 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.931952 s ] [ CPU TIME: 2210.736268 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.369781 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.932347 s ] [ CPU TIME: 2210.764732 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 73
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9774147030995
.. >>>>> [ RES MEM : 2.369781 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.940594 s ] [ CPU TIME: 2211.348406 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.369781 GB ] [ VIRT MEM : 8.333763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.940983 s ] [ CPU TIME: 2211.376431 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 73
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2087352275848389E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5537900943 0.334E-03 1.8677269239 0.1932459507 3.1190
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.367619 GB ] [ VIRT MEM : 8.330700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.647255 s ] [ CPU TIME: 2469.151880 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.367619 GB ] [ VIRT MEM : 8.330700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.647619 s ] [ CPU TIME: 2469.175482 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 73
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3455446986741560
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.97741470
# PT2 -0.57670506 0.00043276
# rPT2 -0.48328675 0.00036266
#
# E+PT2 -231.55411976 0.00043276
# E+rPT2 -231.46070145 0.00036266
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 5.391103101452530E-002
E = -230.977414703100
Variance = 1.86968481036380
PT norm = 0.439656561041229
PT2 = -0.576705058714946
rPT2 = -0.483286749052662
E+PT2 = -231.554119761814 +/- 4.327565574142048E-004
E+rPT2 = -231.460701452152 +/- 3.626559306241649E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.195230192762
Vee = 279.412670177370
Vecp = 0.000000000000000E+000
T = 230.925326337753
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5321 -231.54767952
-0.5680 -231.55985793
-0.5944 -231.56729694
-0.6129 -231.57275430
-0.6275 -231.57586876
-0.6390 -231.58180285
-0.6470 -231.59236323
=========== ===================
* Number of unique alpha determinants 562
* Number of unique beta determinants 562
.. >>>>> [ RES MEM : 2.367744 GB ] [ VIRT MEM : 8.330700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.698209 s ] [ CPU TIME: 2472.580673 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) 0.5179893225431442E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -230.9775718422 0.054082 0.294E-01
2 -231.0427462839 0.056309 0.250E-02
3 -231.0438694950 0.053938 0.110E-03
4 -231.0439963237 0.054687 0.376E-05
5 -231.0440024004 0.054625 0.166E-06
6 -231.0440026786 0.054627 0.379E-08
7 -231.0440026855 0.054631 0.731E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.370853 GB ] [ VIRT MEM : 8.333012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.735187 s ] [ CPU TIME: 2475.201320 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.370853 GB ] [ VIRT MEM : 8.333012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.735584 s ] [ CPU TIME: 2475.230099 s ] <<<<< ..
* Energy of state 1 -231.0440026855260
* S^2 of state 1 0.5463062136864208E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.370258 GB ] [ VIRT MEM : 8.331856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.535294 s ] [ CPU TIME: 2493.233081 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.370258 GB ] [ VIRT MEM : 8.331856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.535701 s ] [ CPU TIME: 2493.262245 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 94
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0440026855260
.. >>>>> [ RES MEM : 2.370258 GB ] [ VIRT MEM : 8.331856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.541356 s ] [ CPU TIME: 2493.667629 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.370258 GB ] [ VIRT MEM : 8.331856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.541754 s ] [ CPU TIME: 2493.696322 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 94
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3473709225654602E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5378715911 0.365E-03 1.7154836453 0.1535091890 4.6164
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.373882 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.901363 s ] [ CPU TIME: 2866.731197 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.373882 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.901793 s ] [ CPU TIME: 2866.758533 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 94
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4290259855991712
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.04400269
# PT2 -0.49394426 0.00026706
# rPT2 -0.42821482 0.00023153
#
# E+PT2 -231.53794695 0.00026706
# E+rPT2 -231.47221751 0.00023153
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.463062136864208E-002
E = -231.044002685526
Variance = 1.71647965877693
PT norm = 0.391786185799169
PT2 = -0.493944260280491
rPT2 = -0.428214820343814
E+PT2 = -231.537946945807 +/- 2.670638193119716E-004
E+rPT2 = -231.472217505870 +/- 2.315254869892969E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.211075050426
Vee = 279.325487327878
Vecp = 0.000000000000000E+000
T = 230.961766062482
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4833 -231.56176122
-0.5321 -231.55578526
-0.5680 -231.55949984
-0.5944 -231.56352466
-0.6129 -231.56711787
-0.6275 -231.56954819
-0.6390 -231.57364546
=========== ===================
* Number of unique alpha determinants 991
* Number of unique beta determinants 991
.. >>>>> [ RES MEM : 2.374805 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.128738 s ] [ CPU TIME: 2882.098327 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) 0.9842306375503540E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.0440668461 0.054634 0.282E-01
2 -231.1146909414 0.050310 0.192E-02
3 -231.1157276752 0.047869 0.851E-04
4 -231.1158380349 0.048258 0.164E-05
5 -231.1158413815 0.048205 0.600E-07
6 -231.1158414998 0.048195 0.169E-08
7 -231.1158415033 0.048196 0.398E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.380135 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.229681 s ] [ CPU TIME: 2889.247533 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.380135 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.230076 s ] [ CPU TIME: 2889.276214 s ] <<<<< ..
* Energy of state 1 -231.1158415033357
* S^2 of state 1 0.4819616821293888E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.380226 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.398310 s ] [ CPU TIME: 2897.456105 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.380226 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.398730 s ] [ CPU TIME: 2897.486130 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.1158415033357
.. >>>>> [ RES MEM : 2.380577 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.405310 s ] [ CPU TIME: 2897.952018 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.380577 GB ] [ VIRT MEM : 8.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.405730 s ] [ CPU TIME: 2897.981955 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6246315836906433E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5297825978 0.125E-02 1.5495644634 0.1188764297 8.8688
9 -231.5298279892 0.480E-03 1.5493806278 0.1189182062 10.3900
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.426552 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.991839 s ] [ CPU TIME: 3718.607710 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.426552 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.992223 s ] [ CPU TIME: 3718.636910 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5154220092993181
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.11584150
# PT2 -0.41404997 0.00036083
# rPT2 -0.37004281 0.00032248
#
# E+PT2 -231.52989147 0.00036083
# E+rPT2 -231.48588431 0.00032248
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.819616821293888E-002
E = -231.115841503336
Variance = 1.54982896241710
PT norm = 0.344854311823878
PT2 = -0.414049966656809
rPT2 = -0.370042811641948
E+PT2 = -231.529891469993 +/- 3.608255662945263E-004
E+rPT2 = -231.485884314978 +/- 3.224753479441658E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.260148048610
Vee = 279.248866137331
Vecp = 0.000000000000000E+000
T = 231.015621433403
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4282 -231.57282139
-0.4833 -231.56798011
-0.5321 -231.56290277
-0.5680 -231.56345430
-0.5944 -231.56523070
-0.6129 -231.56724592
-0.6275 -231.56876375
=========== ===================
* Number of unique alpha determinants 1817
* Number of unique beta determinants 1817
.. >>>>> [ RES MEM : 2.427277 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.149962 s ] [ CPU TIME: 3729.820874 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) 0.1907259970903397E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.1158508168 0.048232 0.260E-01
2 -231.1882547313 0.037637 0.170E-02
3 -231.1893150901 0.035815 0.873E-04
4 -231.1894411359 0.035920 0.179E-05
5 -231.1894450875 0.035844 0.659E-07
6 -231.1894452253 0.035835 0.213E-08
7 -231.1894452300 0.035836 0.607E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.437603 GB ] [ VIRT MEM : 8.393143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.262595 s ] [ CPU TIME: 3737.910224 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.433952 GB ] [ VIRT MEM : 8.386253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.263574 s ] [ CPU TIME: 3737.980931 s ] <<<<< ..
* Energy of state 1 -231.1894452300079
* S^2 of state 1 0.3583556268556050E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.431244 GB ] [ VIRT MEM : 8.385574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.543923 s ] [ CPU TIME: 3750.835488 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.431244 GB ] [ VIRT MEM : 8.385574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.544340 s ] [ CPU TIME: 3750.865861 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -231.1894452300079
.. >>>>> [ RES MEM : 2.430138 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.552597 s ] [ CPU TIME: 3751.458111 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.430138 GB ] [ VIRT MEM : 8.381664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.553004 s ] [ CPU TIME: 3751.487821 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10678
* Number of fragmented tasks 438
* Number of threads for PT2 72
* Memory (Gb) 0.1179517090320587
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5263232512 0.126E-02 1.3642858585 0.0889968484 8.5878
7 -231.5275632610 0.940E-03 1.3700444655 0.0892825328 9.9132
8 -231.5278271994 0.837E-03 1.3725522446 0.0892799160 10.9842
9 -231.5279103445 0.746E-03 1.3729932338 0.0892995303 12.3162
12 -231.5282385580 0.562E-03 1.3742551666 0.0893883327 14.4830
14 -231.5280802919 0.514E-03 1.3736931795 0.0893443450 15.9284
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.558731 GB ] [ VIRT MEM : 8.503151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.150660 s ] [ CPU TIME: 4930.051316 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.558731 GB ] [ VIRT MEM : 8.503151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.151068 s ] [ CPU TIME: 4930.080136 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 0.6004669078361136
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.18944523
# PT2 -0.33863506 0.00051400
# rPT2 -0.31086136 0.00047184
#
# E+PT2 -231.52808029 0.00051400
# E+rPT2 -231.50030659 0.00047184
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.583556268556050E-002
E = -231.189445230008
Variance = 1.37369317948899
PT norm = 0.298905244126401
PT2 = -0.338635061920763
rPT2 = -0.310861357554714
E+PT2 = -231.528080291929 +/- 5.139997473851027E-004
E+rPT2 = -231.500306587563 +/- 4.718432236420350E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.318838511424
Vee = 279.187271668063
Vecp = 0.000000000000000E+000
T = 231.062302638814
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3700 -231.57606220
-0.4282 -231.57463166
-0.4833 -231.57148083
-0.5321 -231.56765340
-0.5680 -231.56715844
-0.5944 -231.56782088
-0.6129 -231.56889752
=========== ===================
* Number of unique alpha determinants 3184
* Number of unique beta determinants 3184
.. >>>>> [ RES MEM : 2.559719 GB ] [ VIRT MEM : 8.503151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.246162 s ] [ CPU TIME: 4936.696325 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) 0.3669125214219093E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.1894511422 0.035832 0.229E-01
2 -231.2598654264 0.026998 0.139E-02
3 -231.2609270158 0.025899 0.984E-04
4 -231.2610647387 0.025980 0.275E-05
5 -231.2610701468 0.025953 0.184E-06
6 -231.2610704615 0.025949 0.801E-08
7 -231.2610704782 0.025950 0.271E-09
8 -231.2610704788 0.025950 0.878E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.579987 GB ] [ VIRT MEM : 8.526943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.711729 s ] [ CPU TIME: 4969.751749 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.571873 GB ] [ VIRT MEM : 8.513073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.713343 s ] [ CPU TIME: 4969.868211 s ] <<<<< ..
* Energy of state 1 -231.2610704788277
* S^2 of state 1 0.2594982049736248E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.574902 GB ] [ VIRT MEM : 8.513073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.114006 s ] [ CPU TIME: 4987.237470 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.574902 GB ] [ VIRT MEM : 8.513073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.114464 s ] [ CPU TIME: 4987.270254 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -231.2610704788277
.. >>>>> [ RES MEM : 2.567013 GB ] [ VIRT MEM : 8.505024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.127944 s ] [ CPU TIME: 4988.224327 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.567013 GB ] [ VIRT MEM : 8.505024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.128380 s ] [ CPU TIME: 4988.255645 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21618
* Number of fragmented tasks 569
* Number of threads for PT2 72
* Memory (Gb) 0.2288920342922211
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5299886222 0.121E-02 1.1905751426 0.0647057194 11.5753
7 -231.5307956951 0.849E-03 1.1935843133 0.0648749593 12.7184
8 -231.5302874513 0.901E-03 1.1910882471 0.0647666383 13.7253
9 -231.5305919189 0.838E-03 1.1929648070 0.0648109979 15.5356
12 -231.5308750674 0.640E-03 1.1932955930 0.0649098646 17.7224
14 -231.5310623288 0.657E-03 1.1942874338 0.0649516787 20.2866
17 -231.5314710216 0.585E-03 1.1961252314 0.0650455724 21.8193
18 -231.5313068295 0.523E-03 1.1952730572 0.0650151322 23.0695
19 -231.5312275841 0.500E-03 1.1945196158 0.0650123045 24.2434
20 -231.5312162761 0.474E-03 1.1942670484 0.0650216707 25.3102
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.788536 GB ] [ VIRT MEM : 8.700016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.452610 s ] [ CPU TIME: 6864.958602 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.788536 GB ] [ VIRT MEM : 8.700016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.453043 s ] [ CPU TIME: 6864.989886 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 0.6801387441753974
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.26107048
# PT2 -0.26986381 0.00045480
# rPT2 -0.25340329 0.00042705
#
# E+PT2 -231.53093429 0.00045480
# E+rPT2 -231.51447377 0.00042705
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.594982049736248E-002
E = -231.261070478828
Variance = 1.19296650839483
PT norm = 0.254868135742728
PT2 = -0.269863807042857
rPT2 = -0.253403294949552
E+PT2 = -231.530934285871 +/- 4.547953317022719E-004
E+rPT2 = -231.514473773777 +/- 4.270548053252943E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.300313702095
Vee = 279.072521387424
Vecp = 0.000000000000000E+000
T = 231.086902861304
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3109 -231.57695433
-0.3700 -231.57655525
-0.4282 -231.57562601
-0.4833 -231.57350468
-0.5321 -231.57068482
-0.5680 -231.56991913
-0.5944 -231.57007081
=========== ===================
* Number of unique alpha determinants 5636
* Number of unique beta determinants 5636
.. >>>>> [ RES MEM : 2.790405 GB ] [ VIRT MEM : 8.700016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.628605 s ] [ CPU TIME: 6877.511425 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) 0.7109548524022102E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.2610750429 0.025955 0.175E-01
2 -231.3219568699 0.016403 0.837E-03
3 -231.3228286173 0.015790 0.103E-03
4 -231.3229583436 0.015854 0.247E-05
5 -231.3229638877 0.015848 0.151E-06
6 -231.3229641776 0.015847 0.818E-08
7 -231.3229641951 0.015847 0.402E-09
8 -231.3229641960 0.015847 0.165E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.826454 GB ] [ VIRT MEM : 8.751297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.641380 s ] [ CPU TIME: 6950.247587 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.810177 GB ] [ VIRT MEM : 8.723457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.644095 s ] [ CPU TIME: 6950.442872 s ] <<<<< ..
* Energy of state 1 -231.3229641959902
* S^2 of state 1 0.1584721261248026E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.796570 GB ] [ VIRT MEM : 8.705704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.538752 s ] [ CPU TIME: 6992.449188 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.796570 GB ] [ VIRT MEM : 8.705704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.539238 s ] [ CPU TIME: 6992.484600 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -231.3229641959902
.. >>>>> [ RES MEM : 2.796604 GB ] [ VIRT MEM : 8.705704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.552521 s ] [ CPU TIME: 6993.437833 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.796604 GB ] [ VIRT MEM : 8.705704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.552998 s ] [ CPU TIME: 6993.472474 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 52574
* Number of fragmented tasks 9553
* Number of threads for PT2 72
* Memory (Gb) 0.4507726848125458
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5357833397 0.779E-03 1.0260356244 0.0468573867 13.5570
6 -231.5360029643 0.513E-03 1.0262560597 0.0469235463 15.3964
7 -231.5357142059 0.529E-03 1.0233014259 0.0469225353 17.4715
8 -231.5354753621 0.518E-03 1.0224444347 0.0468541083 21.3055
11 -231.5354824133 0.463E-03 1.0192668312 0.0470021916 24.8919
14 -231.5355396575 0.394E-03 1.0195187554 0.0470017668 27.1234
16 -231.5356237881 0.348E-03 1.0198674326 0.0470210382 28.2527
17 -231.5355528363 0.357E-03 1.0192756446 0.0470142972 29.3868
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.078167 GB ] [ VIRT MEM : 8.932140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.166673 s ] [ CPU TIME: 9248.501691 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 3.078167 GB ] [ VIRT MEM : 8.932140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.167152 s ] [ CPU TIME: 9248.536538 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 0.7473844938122856
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.32296420
# PT2 -0.21258864 0.00035657
# rPT2 -0.20304273 0.00034056
#
# E+PT2 -231.53555284 0.00035657
# E+rPT2 -231.52600693 0.00034056
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.584721261248026E-002
E = -231.322964195990
Variance = 1.01927564456788
PT norm = 0.216827805441086
PT2 = -0.212588640299214
rPT2 = -0.203042729087097
E+PT2 = -231.535552836289 +/- 3.565748166206746E-004
E+rPT2 = -231.526006925077 +/- 3.405634646728610E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.315476909149
Vee = 278.994840684771
Vecp = 0.000000000000000E+000
T = 231.117853053848
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2534 -231.57250606
-0.3109 -231.57461150
-0.3700 -231.57520203
-0.4282 -231.57499181
-0.4833 -231.57374264
-0.5321 -231.57178877
-0.5680 -231.57111891
=========== ===================
* Number of unique alpha determinants 10687
* Number of unique beta determinants 10685
.. >>>>> [ RES MEM : 3.082584 GB ] [ VIRT MEM : 8.932140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.625406 s ] [ CPU TIME: 9281.394026 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) 0.1403382122516632
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3229648848 0.015849 0.115E-01
2 -231.3668113638 0.007652 0.407E-03
3 -231.3675090919 0.007379 0.798E-04
4 -231.3675863863 0.007420 0.294E-05
5 -231.3675923627 0.007425 0.237E-06
6 -231.3675927866 0.007425 0.118E-07
7 -231.3675928140 0.007425 0.499E-09
8 -231.3675928153 0.007425 0.235E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.152020 GB ] [ VIRT MEM : 9.034691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.867331 s ] [ CPU TIME: 9514.236792 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.119061 GB ] [ VIRT MEM : 8.979019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.872314 s ] [ CPU TIME: 9514.595225 s ] <<<<< ..
* Energy of state 1 -231.3675928153287
* S^2 of state 1 0.7425489788225253E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.086922 GB ] [ VIRT MEM : 8.941906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.015113 s ] [ CPU TIME: 9560.362830 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.086922 GB ] [ VIRT MEM : 8.941906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.015728 s ] [ CPU TIME: 9560.407290 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -231.3675928153287
.. >>>>> [ RES MEM : 3.096443 GB ] [ VIRT MEM : 8.951694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.043556 s ] [ CPU TIME: 9562.405432 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.096443 GB ] [ VIRT MEM : 8.951694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.044099 s ] [ CPU TIME: 9562.445362 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 112062
* Number of fragmented tasks 12764
* Number of threads for PT2 72
* Memory (Gb) 0.8945339858531952
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5401329680 0.104E-02 0.8891041493 0.0353851816 17.2808
4 -231.5397682947 0.905E-03 0.8857332501 0.0353849089 23.9542
7 -231.5392982407 0.728E-03 0.8786257960 0.0354743802 27.7262
8 -231.5390359832 0.690E-03 0.8782730101 0.0353855227 31.1083
9 -231.5393723769 0.698E-03 0.8804008818 0.0354352939 32.8082
10 -231.5396106093 0.669E-03 0.8819444300 0.0354713337 34.7873
11 -231.5396475439 0.604E-03 0.8809098567 0.0355291306 36.0142
12 -231.5398895624 0.609E-03 0.8822844816 0.0355734188 38.4512
13 -231.5399436511 0.562E-03 0.8829964334 0.0355683718 40.0012
14 -231.5398437696 0.529E-03 0.8820216265 0.0355605075 42.8553
15 -231.5401558656 0.586E-03 0.8842463072 0.0356026015 44.6889
17 -231.5401486122 0.590E-03 0.8843471625 0.0355939438 46.8494
18 -231.5398663566 0.625E-03 0.8830319502 0.0355325056 49.3302
19 -231.5396287550 0.638E-03 0.8819287406 0.0354811283 51.8913
20 -231.5395152553 0.578E-03 0.8814222133 0.0354571445 53.5217
22 -231.5391976112 0.575E-03 0.8799054796 0.0353868619 55.9322
24 -231.5391263091 0.552E-03 0.8792459057 0.0353856633 59.3652
25 -231.5389734224 0.551E-03 0.8783372654 0.0353579901 61.1122
26 -231.5389525894 0.533E-03 0.8783403528 0.0353531342 62.8802
27 -231.5390141187 0.517E-03 0.8787982894 0.0353591955 65.2352
29 -231.5392619505 0.511E-03 0.8796417132 0.0354237217 70.1122
30 -231.5393534355 0.502E-03 0.8802461370 0.0354369389 71.6181
31 -231.5392709562 0.468E-03 0.8800757187 0.0354098934 72.8733
32 -231.5394268651 0.479E-03 0.8813147924 0.0354290213 76.1772
34 -231.5395391297 0.448E-03 0.8816807038 0.0354584425 79.9012
35 -231.5396344808 0.446E-03 0.8823375287 0.0354722524 81.0522
36 -231.5396183801 0.433E-03 0.8820995547 0.0354746925 82.7292
38 -231.5397778258 0.425E-03 0.8830003419 0.0355021896 84.7033
40 -231.5398300846 0.402E-03 0.8829271074 0.0355250904 87.7243
41 -231.5398569968 0.393E-03 0.8830986646 0.0355294912 89.5503
42 -231.5398532935 0.357E-03 0.8827898240 0.0355397039 91.8852
43 -231.5399075223 0.353E-03 0.8832189517 0.0355465141 94.1352
45 -231.5399942604 0.354E-03 0.8834565040 0.0355712194 95.7925
47 -231.5399166666 0.351E-03 0.8834905801 0.0355388380 99.5162
49 -231.5398925046 0.325E-03 0.8834626709 0.0355289398 101.3868
50 -231.5399132734 0.319E-03 0.8837559121 0.0355270569 104.0096
52 -231.5400634924 0.323E-03 0.8847890142 0.0355480771 105.4596
53 -231.5400564547 0.317E-03 0.8847994484 0.0355447871 107.5527
54 -231.5400661985 0.311E-03 0.8849319045 0.0355458093 109.6052
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.854027 GB ] [ VIRT MEM : 9.610958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.038339 s ] [ CPU TIME: 17420.174145 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.854027 GB ] [ VIRT MEM : 9.610958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.038936 s ] [ CPU TIME: 17420.216683 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 0.7949159595293812
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.36759282
# PT2 -0.17241294 0.00031134
# rPT2 -0.16649627 0.00030066
#
# E+PT2 -231.54000575 0.00031134
# E+rPT2 -231.53408908 0.00030066
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 7.425489788225253E-003
E = -231.367592815329
Variance = 0.884566613933641
PT norm = 0.188510912607648
PT2 = -0.172412939630528
rPT2 = -0.166496267630697
E+PT2 = -231.540005754959 +/- 3.113425694842621E-004
E+rPT2 = -231.534089082959 +/- 3.006582677887478E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.287961751214
Vee = 278.910065409315
Vecp = 0.000000000000000E+000
T = 231.130484552031
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2030 -231.57090931
-0.2534 -231.57176537
-0.3109 -231.57334623
-0.3700 -231.57410205
-0.4282 -231.57420104
-0.4833 -231.57344518
-0.5321 -231.57205229
=========== ===================
* Number of unique beta determinants 22074
* Number of unique alpha determinants 22146
.. >>>>> [ RES MEM : 3.851757 GB ] [ VIRT MEM : 9.603737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.622913 s ] [ CPU TIME: 17533.547258 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) 0.2828324548900127
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3675931996 0.007426 0.610E-02
2 -231.3917517489 0.003568 0.415E-03
3 -231.3924702943 0.003509 0.458E-04
4 -231.3925738124 0.003620 0.892E-05
5 -231.3925898949 0.003663 0.160E-05
6 -231.3925920086 0.003672 0.419E-07
7 -231.3925921302 0.003670 0.323E-08
8 -231.3925921380 0.003670 0.234E-09
9 -231.3925921386 0.003670 0.186E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.045021 GB ] [ VIRT MEM : 9.815311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 268.456698 s ] [ CPU TIME: 18519.044675 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.971806 GB ] [ VIRT MEM : 9.704464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 268.469093 s ] [ CPU TIME: 18519.935447 s ] <<<<< ..
* Energy of state 1 -231.3925921385954
* S^2 of state 1 0.3669655717659197E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.903019 GB ] [ VIRT MEM : 9.630730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.583879 s ] [ CPU TIME: 18580.753108 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.903019 GB ] [ VIRT MEM : 9.630730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.584663 s ] [ CPU TIME: 18580.809795 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -231.3925921385954
.. >>>>> [ RES MEM : 3.917950 GB ] [ VIRT MEM : 9.647724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.643673 s ] [ CPU TIME: 18585.047353 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.917950 GB ] [ VIRT MEM : 9.647724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.644445 s ] [ CPU TIME: 18585.102775 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 219743
* Number of fragmented tasks 15055
* Number of threads for PT2 72
* Memory (Gb) 1.782056587934494
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5446458117 0.999E-03 0.8133504427 0.0299087799 31.9581
4 -231.5436614201 0.119E-02 0.8068206884 0.0297777409 39.1032
5 -231.5431808184 0.104E-02 0.8031177156 0.0297486197 42.7238
6 -231.5429101627 0.882E-03 0.8027160548 0.0296553086 44.3528
7 -231.5430650668 0.757E-03 0.8030813817 0.0296879617 48.7342
8 -231.5428761930 0.680E-03 0.8008996094 0.0296854078 53.1711
9 -231.5425038202 0.710E-03 0.8003443028 0.0295611299 59.2579
11 -231.5424539450 0.574E-03 0.8022191934 0.0294809819 60.9764
12 -231.5427564858 0.616E-03 0.8031205918 0.0295622815 66.4984
13 -231.5425685663 0.597E-03 0.8022656414 0.0295247658 67.8263
14 -231.5426899796 0.566E-03 0.8025586413 0.0295586405 71.6562
16 -231.5427487504 0.694E-03 0.8031965899 0.0295574299 73.6155
17 -231.5428776980 0.698E-03 0.8039636624 0.0295867211 80.0272
19 -231.5427506041 0.638E-03 0.8029062212 0.0295750034 85.1934
20 -231.5427848802 0.606E-03 0.8036829734 0.0295616360 88.7742
21 -231.5428542320 0.580E-03 0.8043627736 0.0295704964 90.8171
22 -231.5429241470 0.543E-03 0.8045605752 0.0295933724 94.3276
23 -231.5427999868 0.533E-03 0.8038476004 0.0295688340 95.4681
24 -231.5429243800 0.526E-03 0.8045788195 0.0295902711 97.6030
25 -231.5430061081 0.511E-03 0.8045921883 0.0296196179 100.9014
26 -231.5430606072 0.494E-03 0.8050587745 0.0296217769 103.7487
27 -231.5432356439 0.507E-03 0.8058723450 0.0296608462 109.0472
28 -231.5433930543 0.508E-03 0.8063439368 0.0297077755 111.5150
29 -231.5435266577 0.508E-03 0.8069382607 0.0297371982 115.6272
30 -231.5435412816 0.491E-03 0.8070372515 0.0297418971 119.7782
31 -231.5435956225 0.478E-03 0.8076370209 0.0297407184 121.1209
32 -231.5437269433 0.481E-03 0.8084383414 0.0297636914 126.6681
34 -231.5437509879 0.433E-03 0.8087383317 0.0297625314 128.3398
35 -231.5438153477 0.425E-03 0.8088965038 0.0297824657 131.7725
37 -231.5438226748 0.403E-03 0.8088238412 0.0297905682 136.7844
38 -231.5438417087 0.370E-03 0.8089040481 0.0297939285 139.3602
39 -231.5439574870 0.379E-03 0.8093200050 0.0298215383 141.4032
41 -231.5441590916 0.400E-03 0.8101757495 0.0298673908 143.1334
42 -231.5441422296 0.390E-03 0.8101850755 0.0298602610 147.1243
43 -231.5441288478 0.379E-03 0.8101042247 0.0298567834 149.9279
44 -231.5441304836 0.371E-03 0.8098703614 0.0298654781 152.2941
45 -231.5442133617 0.372E-03 0.8102245171 0.0298838711 156.7258
47 -231.5443461030 0.363E-03 0.8110801427 0.0299030109 159.1263
48 -231.5443683328 0.356E-03 0.8112515102 0.0299065954 170.4581
50 -231.5443671475 0.346E-03 0.8111544248 0.0299116330 171.7440
53 -231.5442671674 0.335E-03 0.8104421824 0.0298974694 174.1541
54 -231.5441751367 0.332E-03 0.8102376623 0.0298694595 176.2231
58 -231.5442192728 0.312E-03 0.8101811989 0.0298886428 178.6952
60 -231.5443656713 0.318E-03 0.8110805989 0.0299121794 187.2152
62 -231.5443360080 0.307E-03 0.8111182137 0.0298991250 192.9513
67 -231.5443511415 0.286E-03 0.8111741401 0.0299035666 194.0343
68 -231.5443253760 0.283E-03 0.8110294997 0.0298991990 195.3457
69 -231.5442610305 0.276E-03 0.8105946501 0.0298903803 200.3321
74 -231.5442407266 0.260E-03 0.8103136995 0.0298899619 204.3252
75 -231.5442543828 0.257E-03 0.8103614499 0.0298940959 209.9817
77 -231.5442487355 0.253E-03 0.8102616388 0.0298959837 212.6323
78 -231.5441862041 0.250E-03 0.8099629438 0.0298811329 214.6684
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.815304 GB ] [ VIRT MEM : 10.219711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.934705 s ] [ CPU TIME: 33980.238178 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.815304 GB ] [ VIRT MEM : 10.219711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.935501 s ] [ CPU TIME: 33980.294954 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 0.8199663668493186
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.39259214
# PT2 -0.15158080 0.00024691
# rPT2 -0.14718291 0.00023975
#
# E+PT2 -231.54417294 0.00024691
# E+rPT2 -231.53977505 0.00023975
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.669655717659197E-003
E = -231.392592138595
Variance = 0.809844885985642
PT norm = 0.172859670707577
PT2 = -0.151580800603688
rPT2 = -0.147182906797102
E+PT2 = -231.544172939199 +/- 2.469137602771692E-004
E+rPT2 = -231.539775045393 +/- 2.397499209732528E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.259502539959
Vee = 278.847737527422
Vecp = 0.000000000000000E+000
T = 231.139353899403
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1665 -231.58310652
-0.2030 -231.57517459
-0.2534 -231.57375854
-0.3109 -231.57425084
-0.3700 -231.57459860
-0.4282 -231.57457933
-0.4833 -231.57392697
=========== ===================
* Number of unique beta determinants 45836
* Number of unique alpha determinants 45503
.. >>>>> [ RES MEM : 4.893803 GB ] [ VIRT MEM : 10.296398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 490.275738 s ] [ CPU TIME: 34291.574746 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) 0.5701015479862690
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3925921622 0.003670 0.285E-02
2 -231.4038731174 0.003027 0.516E-03
3 -231.4045517446 0.003259 0.103E-03
4 -231.4047870850 0.003548 0.388E-04
5 -231.4048548063 0.003650 0.211E-05
6 -231.4048602057 0.003646 0.212E-06
7 -231.4048607774 0.003627 0.221E-07
8 -231.4048608357 0.003620 0.308E-08
9 -231.4048608423 0.003618 0.310E-09
10 -231.4048608431 0.003618 0.347E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.064766 GB ] [ VIRT MEM : 10.528374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.070994 s ] [ CPU TIME: 37091.567644 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.757225 GB ] [ VIRT MEM : 10.160686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.149321 s ] [ CPU TIME: 37097.193151 s ] <<<<< ..
* Energy of state 1 -231.4048608431347
* S^2 of state 1 0.3618120927080228E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.750168 GB ] [ VIRT MEM : 10.150429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.253527 s ] [ CPU TIME: 37188.068964 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 4.750168 GB ] [ VIRT MEM : 10.150429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.254654 s ] [ CPU TIME: 37188.150267 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -231.4048608431347
.. >>>>> [ RES MEM : 4.789188 GB ] [ VIRT MEM : 10.190475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.381494 s ] [ CPU TIME: 37197.258437 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 4.789188 GB ] [ VIRT MEM : 10.190475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.382637 s ] [ CPU TIME: 37197.340862 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 418575
* Number of fragmented tasks 16641
* Number of threads for PT2 72
* Memory (Gb) 3.557101765014231
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5456490178 0.426E-02 0.7702920055 0.0269961766 58.8080
4 -231.5461457742 0.291E-02 0.7753854063 0.0270345017 63.9549
5 -231.5464634063 0.227E-02 0.7766381753 0.0270977384 69.3089
6 -231.5460012851 0.189E-02 0.7747602925 0.0269861162 82.6550
8 -231.5458840734 0.139E-02 0.7717100686 0.0270494391 92.8419
9 -231.5461743646 0.126E-02 0.7722195025 0.0271525741 107.6334
10 -231.5466548275 0.122E-02 0.7744359900 0.0272684575 111.4479
11 -231.5466318484 0.110E-02 0.7731082930 0.0273064286 113.7947
14 -231.5471225467 0.920E-03 0.7762133868 0.0273690753 128.7965
18 -231.5474411352 0.787E-03 0.7774948432 0.0274448284 140.8713
19 -231.5474179441 0.744E-03 0.7775543375 0.0274318458 145.3811
20 -231.5474002445 0.706E-03 0.7780389812 0.0274069102 155.3550
21 -231.5474203512 0.642E-03 0.7786283504 0.0273953432 159.3169
24 -231.5471424023 0.601E-03 0.7778269299 0.0273242402 164.4589
25 -231.5471269771 0.576E-03 0.7778017337 0.0273178446 171.4199
26 -231.5469423368 0.588E-03 0.7769177625 0.0272804753 172.7363
27 -231.5468720565 0.570E-03 0.7767701133 0.0272609492 179.7682
28 -231.5467749913 0.558E-03 0.7759031909 0.0272543604 188.6392
30 -231.5466080471 0.553E-03 0.7745164586 0.0272397290 198.6170
32 -231.5464059134 0.541E-03 0.7735153881 0.0271940123 206.6178
34 -231.5463764579 0.512E-03 0.7731236729 0.0271958034 216.1839
37 -231.5466355323 0.505E-03 0.7746965229 0.0272418714 217.4299
40 -231.5466686074 0.476E-03 0.7747969599 0.0272495097 220.1169
41 -231.5467115456 0.466E-03 0.7751814801 0.0272535130 241.5969
43 -231.5466529572 0.449E-03 0.7749825742 0.0272386338 250.9819
45 -231.5467361369 0.432E-03 0.7754262998 0.0272535414 255.2431
47 -231.5466689134 0.427E-03 0.7753277012 0.0272332745 259.6939
48 -231.5466102847 0.422E-03 0.7750571645 0.0272218027 265.6646
50 -231.5466636978 0.413E-03 0.7752635698 0.0272357691 271.8309
52 -231.5466968536 0.398E-03 0.7753017413 0.0272461263 273.0419
53 -231.5467877327 0.400E-03 0.7757347288 0.0272652843 274.1339
55 -231.5467577439 0.387E-03 0.7754637048 0.0272608588 285.8999
58 -231.5468543596 0.368E-03 0.7756104996 0.0272940667 286.9670
63 -231.5467998155 0.344E-03 0.7754533207 0.0272801035 297.1731
67 -231.5466686648 0.326E-03 0.7745975234 0.0272588896 303.9389
69 -231.5467225222 0.322E-03 0.7748633132 0.0272703744 312.0680
71 -231.5466495418 0.317E-03 0.7743448308 0.0272599632 319.4441
73 -231.5466841994 0.299E-03 0.7744288354 0.0272695781 326.9319
76 -231.5466542480 0.306E-03 0.7742543903 0.0272632743 331.6618
78 -231.5465723835 0.304E-03 0.7737863384 0.0272488507 336.5109
80 -231.5465451882 0.293E-03 0.7737147286 0.0272425271 343.5939
82 -231.5465946072 0.288E-03 0.7741666174 0.0272464177 345.2552
83 -231.5466093649 0.285E-03 0.7742991783 0.0272475480 347.5811
86 -231.5465762529 0.278E-03 0.7741977942 0.0272373730 351.3229
87 -231.5465451611 0.271E-03 0.7741214212 0.0272286884 352.6933
91 -231.5465557747 0.269E-03 0.7743534623 0.0272267261 367.4217
92 -231.5465532471 0.266E-03 0.7742896371 0.0272282460 373.4349
93 -231.5465520817 0.263E-03 0.7742810454 0.0272279276 375.5809
98 -231.5465128130 0.250E-03 0.7741484937 0.0272182857 387.7021
101 -231.5465785754 0.250E-03 0.7745857116 0.0272282229 393.8057
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.241413 GB ] [ VIRT MEM : 10.214367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 929.459582 s ] [ CPU TIME: 65459.288513 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 5.241413 GB ] [ VIRT MEM : 10.214367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 929.460755 s ] [ CPU TIME: 65459.373200 s ] <<<<< ..
* Number of selectors 327679
* 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 0.8318299588086465
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.40486084
# PT2 -0.14176210 0.00023836
# rPT2 -0.13800361 0.00023204
#
# E+PT2 -231.54662294 0.00023836
# E+rPT2 -231.54286445 0.00023204
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.618120927080228E-003
E = -231.404860843135
Variance = 0.774887653711685
PT norm = 0.165029474761260
PT2 = -0.141762100206133
rPT2 = -0.138003609501818
E+PT2 = -231.546622943341 +/- 2.383591014710536E-004
E+rPT2 = -231.542864452637 +/- 2.320395670830523E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.261535994439
Vee = 278.821946570357
Vecp = 0.000000000000000E+000
T = 231.154909606407
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1472 -231.58931129
-0.1665 -231.58496498
-0.2030 -231.57759531
-0.2534 -231.57537300
-0.3109 -231.57527501
-0.3700 -231.57533124
-0.4282 -231.57518784
=========== ===================
* Number of unique beta determinants 93686
* Number of unique alpha determinants 92369
.. >>>>> [ RES MEM : 5.347980 GB ] [ VIRT MEM : 10.314251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 939.694062 s ] [ CPU TIME: 66193.163507 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) 1.146028187125921
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4048609145 0.003618 0.123E-02
2 -231.4099728475 0.003892 0.173E-03
3 -231.4101998046 0.004018 0.394E-04
4 -231.4102930529 0.004199 0.166E-04
5 -231.4103275685 0.004284 0.117E-05
6 -231.4103310951 0.004272 0.170E-06
7 -231.4103315556 0.004259 0.285E-07
8 -231.4103316177 0.004254 0.355E-08
9 -231.4103316256 0.004253 0.382E-09
10 -231.4103316265 0.004253 0.451E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.954636 GB ] [ VIRT MEM : 11.041393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1037.790203 s ] [ CPU TIME: 73037.420987 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.339432 GB ] [ VIRT MEM : 10.307495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1037.868489 s ] [ CPU TIME: 73042.792097 s ] <<<<< ..
* Energy of state 1 -231.4103316265216
* S^2 of state 1 0.4253015969338674E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.337147 GB ] [ VIRT MEM : 10.303585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1045.948876 s ] [ CPU TIME: 73188.190267 s ] <<<<< ..
* Number of generators 655355
.. >>>>> [ RES MEM : 5.337147 GB ] [ VIRT MEM : 10.303585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1045.950772 s ] [ CPU TIME: 73188.326753 s ] <<<<< ..
* Number of selectors 655355
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -231.4103316265216
.. >>>>> [ RES MEM : 5.413754 GB ] [ VIRT MEM : 10.380844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1046.255066 s ] [ CPU TIME: 73210.169441 s ] <<<<< ..
* Number of generators 655355
.. >>>>> [ RES MEM : 5.413754 GB ] [ VIRT MEM : 10.380844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1046.256942 s ] [ CPU TIME: 73210.304453 s ] <<<<< ..
* Number of selectors 655355
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 830150
* Number of fragmented tasks 17613
* Number of threads for PT2 72
* Memory (Gb) 7.107228841073811
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5449306253 0.111E-02 0.7433570436 0.0256183046 104.0488
4 -231.5466634509 0.204E-02 0.7533758673 0.0259149703 112.5200
5 -231.5463172722 0.162E-02 0.7515830265 0.0258484495 129.4038
6 -231.5478138785 0.205E-02 0.7578502624 0.0261765692 149.3621
8 -231.5484027069 0.160E-02 0.7591964126 0.0263412171 171.5828
12 -231.5484968075 0.109E-02 0.7588413482 0.0263848677 201.2928
14 -231.5475622752 0.114E-02 0.7541371339 0.0261925710 203.3978
15 -231.5476932505 0.107E-02 0.7558392909 0.0261863714 222.9310
18 -231.5471334277 0.950E-03 0.7532133263 0.0260725894 234.8048
19 -231.5471445357 0.898E-03 0.7533619459 0.0260715217 241.8458
20 -231.5470671190 0.877E-03 0.7536822850 0.0260306002 260.8971
22 -231.5466534447 0.845E-03 0.7518458672 0.0259392685 266.6838
23 -231.5467932062 0.819E-03 0.7527265187 0.0259622855 269.1776
24 -231.5466613586 0.795E-03 0.7520745326 0.0259310071 270.8339
26 -231.5465007513 0.744E-03 0.7515568410 0.0258903550 283.9644
27 -231.5466637969 0.734E-03 0.7520685383 0.0259336388 314.1484
30 -231.5467206602 0.677E-03 0.7525744615 0.0259403610 330.4983
32 -231.5467435518 0.640E-03 0.7526728831 0.0259414718 341.5828
35 -231.5467690035 0.587E-03 0.7527391784 0.0259496271 352.4635
36 -231.5467714295 0.570E-03 0.7526526139 0.0259551562 369.9753
40 -231.5470381007 0.530E-03 0.7542694923 0.0260021897 385.4438
41 -231.5470653060 0.518E-03 0.7545591200 0.0260021586 401.7818
42 -231.5469953645 0.510E-03 0.7538956280 0.0259975202 410.4648
44 -231.5470186535 0.490E-03 0.7539755387 0.0260011898 414.1678
47 -231.5470169095 0.447E-03 0.7540634972 0.0259950314 432.1969
49 -231.5471302769 0.461E-03 0.7546654255 0.0260210841 439.0768
51 -231.5472300046 0.449E-03 0.7550830580 0.0260433853 443.1228
53 -231.5472463586 0.452E-03 0.7551496565 0.0260465981 460.9166
56 -231.5471148912 0.439E-03 0.7543041966 0.0260260407 480.2349
62 -231.5471795278 0.417E-03 0.7548583740 0.0260302529 490.7648
65 -231.5472395934 0.411E-03 0.7550220703 0.0260468721 491.9371
68 -231.5472675762 0.392E-03 0.7551921061 0.0260507916 504.4959
69 -231.5472911968 0.387E-03 0.7552871760 0.0260567129 512.6624
72 -231.5472366567 0.387E-03 0.7547685017 0.0260545473 513.8211
73 -231.5472291499 0.382E-03 0.7547213409 0.0260534888 520.2258
74 -231.5472705788 0.379E-03 0.7549505066 0.0260608886 535.7528
76 -231.5472402871 0.372E-03 0.7549047687 0.0260497968 537.7659
77 -231.5472617663 0.368E-03 0.7550692908 0.0260534469 552.9928
81 -231.5472214822 0.353E-03 0.7549258380 0.0260429487 560.9580
82 -231.5472618419 0.359E-03 0.7550678817 0.0260522869 565.1258
83 -231.5472905040 0.355E-03 0.7552684491 0.0260565443 569.4578
85 -231.5472969833 0.348E-03 0.7552190040 0.0260608586 572.3908
87 -231.5473349730 0.342E-03 0.7554315069 0.0260675798 583.6678
90 -231.5471406541 0.342E-03 0.7545556259 0.0260249554 592.9478
91 -231.5472188799 0.347E-03 0.7549597604 0.0260399117 602.4868
92 -231.5472261814 0.343E-03 0.7551579980 0.0260369161 606.1251
93 -231.5472414363 0.340E-03 0.7553546063 0.0260366320 608.5329
94 -231.5472132709 0.337E-03 0.7551994316 0.0260312771 611.0718
97 -231.5471308289 0.325E-03 0.7548851551 0.0260116935 617.9198
98 -231.5471756506 0.324E-03 0.7551478993 0.0260193218 626.5088
104 -231.5470963668 0.315E-03 0.7545527989 0.0260085724 642.6193
107 -231.5471198582 0.309E-03 0.7547169255 0.0260121533 650.7168
109 -231.5470636569 0.308E-03 0.7543792485 0.0260022473 654.2178
110 -231.5470363567 0.306E-03 0.7542437551 0.0259967921 655.3698
113 -231.5470633034 0.292E-03 0.7544683496 0.0259982739 658.5378
114 -231.5471205952 0.295E-03 0.7548220272 0.0260076702 679.6128
120 -231.5471116214 0.284E-03 0.7546015396 0.0260108342 683.7008
122 -231.5470631289 0.289E-03 0.7543984499 0.0260000082 685.2038
123 -231.5470508840 0.287E-03 0.7543087038 0.0259988131 698.1911
124 -231.5470731369 0.285E-03 0.7545038919 0.0260010963 719.3208
131 -231.5471587677 0.267E-03 0.7549471250 0.0260186887 731.7628
132 -231.5471372630 0.266E-03 0.7548329157 0.0260141623 734.6409
133 -231.5471647540 0.266E-03 0.7550104381 0.0260185210 741.2932
137 -231.5471737790 0.260E-03 0.7550027152 0.0260219927 757.1288
143 -231.5471451901 0.255E-03 0.7548215547 0.0260185306 774.8504
147 -231.5471428604 0.248E-03 0.7546876552 0.0260219199 785.3850
148 -231.5471642107 0.247E-03 0.7547825238 0.0260263616 788.9180
150 -231.5471684790 0.244E-03 0.7548084636 0.0260270976 793.2117
152 -231.5471924189 0.242E-03 0.7549321666 0.0260322990 806.2241
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.411381 GB ] [ VIRT MEM : 10.783447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1855.081123 s ] [ CPU TIME: 131089.838541 s ] <<<<< ..
* Number of generators 655355
.. >>>>> [ RES MEM : 6.411381 GB ] [ VIRT MEM : 10.783447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1855.082988 s ] [ CPU TIME: 131089.972998 s ] <<<<< ..
* Number of selectors 655355
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8376233217662622
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41033163
# PT2 -0.13686079 0.00024211
# rPT2 -0.13338839 0.00023597
#
# E+PT2 -231.54719242 0.00024211
# E+rPT2 -231.54372001 0.00023597
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.253015969338674E-003
E = -231.410331626522
Variance = 0.754932166608945
PT norm = 0.161345278810262
PT2 = -0.136860792412672
rPT2 = -0.133388386064272
E+PT2 = -231.547192418934 +/- 2.421104692261189E-004
E+rPT2 = -231.543720012586 +/- 2.359676878236846E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.265130282515
Vee = 278.808865622239
Vecp = 0.000000000000000E+000
T = 231.166114059214
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1380 -231.56844726
-0.1472 -231.58302069
-0.1665 -231.58356047
-0.2030 -231.57798243
-0.2534 -231.57586684
-0.3109 -231.57563483
-0.3700 -231.57560804
=========== ===================
* Number of unique beta determinants 188842
* Number of unique alpha determinants 188096
.. >>>>> [ RES MEM : 6.312126 GB ] [ VIRT MEM : 10.870525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1880.141440 s ] [ CPU TIME: 132857.538306 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) 2.296274404972792
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4103316338 0.004253 0.696E-03
2 -231.4132032802 0.004727 0.592E-04
3 -231.4132871546 0.004838 0.117E-04
4 -231.4133090969 0.004976 0.312E-05
5 -231.4133157241 0.005064 0.344E-06
6 -231.4133166430 0.005069 0.885E-07
7 -231.4133168280 0.005071 0.160E-07
8 -231.4133168732 0.005065 0.317E-08
9 -231.4133168804 0.005063 0.428E-09
10 -231.4133168814 0.005063 0.537E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.091255 GB ] [ VIRT MEM : 11.869087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2117.934097 s ] [ CPU TIME: 149277.708924 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.860939 GB ] [ VIRT MEM : 10.402767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2118.073742 s ] [ CPU TIME: 149283.103562 s ] <<<<< ..
* Energy of state 1 -231.4133168814213
* S^2 of state 1 0.5062640116697736E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.869385 GB ] [ VIRT MEM : 10.415668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2134.160172 s ] [ CPU TIME: 149533.709118 s ] <<<<< ..
* Number of generators 1310531
.. >>>>> [ RES MEM : 5.869385 GB ] [ VIRT MEM : 10.415668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2134.163474 s ] [ CPU TIME: 149533.939872 s ] <<<<< ..
* Number of selectors 1310531
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -231.4133168814213
.. >>>>> [ RES MEM : 6.025719 GB ] [ VIRT MEM : 10.572662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2134.934494 s ] [ CPU TIME: 149588.683444 s ] <<<<< ..
* Number of generators 1310531
.. >>>>> [ RES MEM : 6.025719 GB ] [ VIRT MEM : 10.572662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2134.937737 s ] [ CPU TIME: 149588.916752 s ] <<<<< ..
* Number of selectors 1310531
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1599325
* Number of fragmented tasks 18062
* Number of threads for PT2 72
* Memory (Gb) 14.20747822660953
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5465531698 0.190E-02 0.7367039504 0.0252893449 211.9893
4 -231.5459236058 0.145E-02 0.7334645540 0.0251700839 239.8114
6 -231.5464149357 0.182E-02 0.7372988003 0.0252080662 263.9063
8 -231.5468291072 0.134E-02 0.7389997123 0.0253026710 298.6053
9 -231.5468396079 0.118E-02 0.7386130267 0.0253201717 338.4273
11 -231.5471854039 0.977E-03 0.7401764817 0.0253887054 350.8813
12 -231.5470937795 0.914E-03 0.7394022898 0.0253835139 356.6077
13 -231.5470716627 0.839E-03 0.7391892906 0.0253895787 406.2063
18 -231.5474590497 0.625E-03 0.7412547687 0.0254625204 418.6565
19 -231.5473026843 0.612E-03 0.7399633919 0.0254468326 444.5853
20 -231.5473303942 0.581E-03 0.7399818522 0.0254580271 472.2573
21 -231.5473777051 0.563E-03 0.7405427476 0.0254583445 492.6523
22 -231.5473086394 0.541E-03 0.7403796238 0.0254367488 527.4217
24 -231.5473016793 0.516E-03 0.7402930391 0.0254290595 528.5734
28 -231.5475844203 0.533E-03 0.7419915724 0.0254834203 560.3933
29 -231.5475352267 0.517E-03 0.7414700107 0.0254814014 591.7712
30 -231.5476767328 0.519E-03 0.7422809288 0.0255045408 616.8983
32 -231.5477157172 0.497E-03 0.7426025031 0.0255031998 627.1423
34 -231.5477271464 0.471E-03 0.7425553392 0.0255121749 645.3833
36 -231.5476600513 0.450E-03 0.7424156488 0.0254907993 669.9323
38 -231.5475043970 0.442E-03 0.7413641974 0.0254676293 676.5087
40 -231.5473388663 0.450E-03 0.7407007156 0.0254289986 699.5264
42 -231.5473384956 0.430E-03 0.7410471290 0.0254153590 722.8728
43 -231.5472887027 0.423E-03 0.7408382303 0.0254030692 746.9784
44 -231.5472801284 0.411E-03 0.7407964675 0.0254034771 780.2613
48 -231.5475707834 0.381E-03 0.7424006744 0.0254577591 809.7883
50 -231.5476388696 0.402E-03 0.7429495279 0.0254653054 814.9293
52 -231.5476232656 0.387E-03 0.7429080711 0.0254618244 819.8783
54 -231.5476128235 0.376E-03 0.7429834595 0.0254550310 860.1193
55 -231.5475066576 0.384E-03 0.7421739349 0.0254426661 862.7256
58 -231.5476164448 0.378E-03 0.7430577167 0.0254546894 872.8466
62 -231.5476390606 0.395E-03 0.7430227106 0.0254630374 882.3268
65 -231.5476844607 0.374E-03 0.7431268725 0.0254756772 899.2953
68 -231.5477379408 0.375E-03 0.7435245773 0.0254825667 919.0323
71 -231.5476318461 0.369E-03 0.7430329858 0.0254596912 955.7923
74 -231.5477205649 0.354E-03 0.7438101933 0.0254652013 975.2855
76 -231.5477164953 0.345E-03 0.7439617759 0.0254593469 991.2503
78 -231.5477180383 0.336E-03 0.7440279693 0.0254575890 1008.0405
80 -231.5477228070 0.328E-03 0.7441864089 0.0254540909 1023.2787
82 -231.5476571474 0.325E-03 0.7437877387 0.0254426301 1027.2234
84 -231.5477743501 0.327E-03 0.7445646011 0.0254592953 1065.2153
89 -231.5478882793 0.328E-03 0.7452814028 0.0254768037 1067.2811
95 -231.5477951678 0.306E-03 0.7446722350 0.0254627368 1098.7896
96 -231.5478076745 0.303E-03 0.7446818029 0.0254667143 1111.8055
104 -231.5478129698 0.288E-03 0.7447872656 0.0254651948 1119.6664
105 -231.5477578887 0.290E-03 0.7444702196 0.0254547562 1147.7933
107 -231.5477549223 0.279E-03 0.7443032952 0.0254592496 1169.6792
111 -231.5477220970 0.270E-03 0.7441949776 0.0254508745 1182.6023
113 -231.5477298029 0.266E-03 0.7441992557 0.0254531584 1197.0683
114 -231.5477372857 0.265E-03 0.7443205394 0.0254513385 1222.2073
122 -231.5477094893 0.255E-03 0.7442432745 0.0254442412 1240.5735
124 -231.5477093808 0.256E-03 0.7442213112 0.0254452291 1282.9872
128 -231.5477914730 0.255E-03 0.7447785585 0.0254585069 1297.2337
135 -231.5478698042 0.253E-03 0.7452066026 0.0254716159 1301.3818
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.935234 GB ] [ VIRT MEM : 11.268608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3441.377300 s ] [ CPU TIME: 243022.387754 s ] <<<<< ..
* Number of generators 1310531
.. >>>>> [ RES MEM : 6.935234 GB ] [ VIRT MEM : 11.268608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3441.380575 s ] [ CPU TIME: 243022.619941 s ] <<<<< ..
* Number of selectors 1310531
* 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 0.8404310616143665
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41331688
# PT2 -0.13455292 0.00025330
# rPT2 -0.13121077 0.00024700
#
# E+PT2 -231.54786980 0.00025330
# E+rPT2 -231.54452765 0.00024700
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.062640116697736E-003
E = -231.413316881421
Variance = 0.745206602600873
PT norm = 0.159598295408134
PT2 = -0.134552922738205
rPT2 = -0.131210772343499
E+PT2 = -231.547869804159 +/- 2.532951993522167E-004
E+rPT2 = -231.544527653765 +/- 2.470036180675849E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.269020759799
Vee = 278.803195051925
Vecp = 0.000000000000000E+000
T = 231.172689851913
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1334 -231.59319158
-0.1380 -231.57531883
-0.1472 -231.58284565
-0.1665 -231.58342963
-0.2030 -231.57842277
-0.2534 -231.57630640
-0.3109 -231.57597062
=========== ===================
* Number of unique beta determinants 366565
* Number of unique alpha determinants 376663
.. >>>>> [ RES MEM : 6.231342 GB ] [ VIRT MEM : 11.092842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3502.831490 s ] [ CPU TIME: 247352.735392 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) 4.589408040046692
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4133168818 0.005063 0.314E-03
2 -231.4146697488 0.005437 0.126E-04
3 -231.4146946817 0.005457 0.268E-05
4 -231.4146981625 0.005487 0.362E-06
5 -231.4146989862 0.005501 0.709E-07
6 -231.4146991427 0.005499 0.110E-07
7 -231.4146991678 0.005501 0.136E-08
8 -231.4146991713 0.005500 0.176E-09
9 -231.4146991717 0.005500 0.265E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.668121 GB ] [ VIRT MEM : 14.118679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4034.566652 s ] [ CPU TIME: 284358.428841 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.324509 GB ] [ VIRT MEM : 11.187515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4034.823148 s ] [ CPU TIME: 284365.123068 s ] <<<<< ..
* Energy of state 1 -231.4146991717032
* S^2 of state 1 0.5499812031431964E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.294426 GB ] [ VIRT MEM : 11.003300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4067.093618 s ] [ CPU TIME: 284807.592377 s ] <<<<< ..
* Number of generators 2620522
.. >>>>> [ RES MEM : 6.294426 GB ] [ VIRT MEM : 11.003300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4067.099734 s ] [ CPU TIME: 284808.031798 s ] <<<<< ..
* Number of selectors 2620522
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -231.4146991717032
.. >>>>> [ RES MEM : 6.558468 GB ] [ VIRT MEM : 11.269245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4068.650014 s ] [ CPU TIME: 284903.055319 s ] <<<<< ..
* Number of generators 2620522
.. >>>>> [ RES MEM : 6.558468 GB ] [ VIRT MEM : 11.269245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4068.656105 s ] [ CPU TIME: 284903.493130 s ] <<<<< ..
* Number of selectors 2620522
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3114040
* Number of fragmented tasks 18180
* Number of threads for PT2 72
* Memory (Gb) 28.40793044470250
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5501851214 0.137E-02 0.7535422841 0.0255564797 301.3197
4 -231.5500250192 0.939E-03 0.7520691908 0.0255333532 369.2145
5 -231.5490781444 0.121E-02 0.7462368806 0.0253503766 427.5381
6 -231.5487073442 0.105E-02 0.7442972275 0.0252815981 441.1431
7 -231.5482413863 0.100E-02 0.7413534794 0.0252099332 487.5015
8 -231.5472557149 0.135E-02 0.7344323824 0.0250875753 521.4758
9 -231.5470674328 0.120E-02 0.7329616779 0.0250681117 578.7505
11 -231.5471940850 0.105E-02 0.7339469575 0.0250805187 581.1336
12 -231.5470495670 0.971E-03 0.7334502994 0.0250494269 623.0924
13 -231.5471333733 0.896E-03 0.7348423000 0.0250389282 669.5206
14 -231.5475381838 0.925E-03 0.7371958563 0.0251119321 709.2855
15 -231.5472891835 0.895E-03 0.7354910804 0.0250703833 740.0244
18 -231.5475705745 0.842E-03 0.7371330405 0.0251187290 790.6439
19 -231.5477892368 0.826E-03 0.7388424267 0.0251459284 807.9728
20 -231.5478033259 0.783E-03 0.7388333856 0.0251552226 880.3124
23 -231.5478986230 0.670E-03 0.7404411676 0.0251337356 882.5263
24 -231.5479735945 0.646E-03 0.7410848293 0.0251397117 927.3755
27 -231.5483695406 0.622E-03 0.7437810095 0.0252011180 991.3175
28 -231.5485219454 0.619E-03 0.7443415848 0.0252387084 1033.4136
29 -231.5484626614 0.600E-03 0.7438042964 0.0252328816 1059.5284
30 -231.5483996070 0.583E-03 0.7436894883 0.0252137184 1123.1359
32 -231.5485794124 0.549E-03 0.7445518015 0.0252524798 1173.0874
34 -231.5485392636 0.517E-03 0.7442989635 0.0252473707 1217.7351
35 -231.5485834881 0.494E-03 0.7445749305 0.0252520535 1227.2126
38 -231.5483401293 0.481E-03 0.7430104714 0.0252143140 1234.7625
39 -231.5483723791 0.470E-03 0.7430691766 0.0252244715 1247.6622
40 -231.5483148185 0.442E-03 0.7425715408 0.0252232813 1306.2130
42 -231.5483477829 0.431E-03 0.7430021795 0.0252212877 1363.1075
43 -231.5483297110 0.421E-03 0.7429118261 0.0252174498 1377.5315
44 -231.5481971000 0.435E-03 0.7416854816 0.0252109060 1379.1365
45 -231.5481761837 0.425E-03 0.7418546589 0.0251974061 1451.4714
47 -231.5483310054 0.422E-03 0.7425036414 0.0252342492 1472.5045
50 -231.5484011747 0.401E-03 0.7430219733 0.0252416029 1500.3294
51 -231.5483865248 0.394E-03 0.7427137883 0.0252455821 1512.8764
52 -231.5484126673 0.387E-03 0.7428190487 0.0252513782 1550.6845
54 -231.5485077989 0.384E-03 0.7431972776 0.0252730343 1575.3734
56 -231.5484646405 0.372E-03 0.7431368489 0.0252588855 1594.1154
58 -231.5485860367 0.357E-03 0.7438675070 0.0252792117 1614.6237
61 -231.5485363673 0.342E-03 0.7434648262 0.0252743805 1626.7837
63 -231.5484972176 0.332E-03 0.7433413187 0.0252647988 1652.0342
64 -231.5484262190 0.335E-03 0.7428743800 0.0252535361 1654.3945
65 -231.5483381846 0.321E-03 0.7423701890 0.0252380909 1687.3579
69 -231.5483666163 0.307E-03 0.7421550182 0.0252563702 1714.3919
70 -231.5483977319 0.305E-03 0.7421800423 0.0252668344 1734.1836
71 -231.5484434658 0.304E-03 0.7423995589 0.0252752109 1741.1134
72 -231.5484592677 0.300E-03 0.7424228411 0.0252795580 1744.8092
73 -231.5484296922 0.297E-03 0.7422613173 0.0252742104 1758.5557
74 -231.5483454255 0.293E-03 0.7417129550 0.0252620787 1788.5414
75 -231.5483122449 0.291E-03 0.7415645495 0.0252544632 1820.0004
77 -231.5483232449 0.283E-03 0.7415712007 0.0252576915 1829.8962
79 -231.5483147186 0.276E-03 0.7414299389 0.0252589555 1836.2288
80 -231.5483679539 0.278E-03 0.7416086326 0.0252719949 1853.5544
82 -231.5483013860 0.275E-03 0.7411683621 0.0252621526 1864.8905
84 -231.5484773142 0.297E-03 0.7423646723 0.0252877654 1914.0346
87 -231.5485169102 0.293E-03 0.7427556806 0.0252895087 1931.7254
88 -231.5484876391 0.291E-03 0.7425972403 0.0252841969 1933.8131
89 -231.5484591523 0.289E-03 0.7424528485 0.0252787576 1942.1765
91 -231.5484823678 0.284E-03 0.7427170273 0.0252794429 2033.2285
97 -231.5485161029 0.263E-03 0.7428232491 0.0252870305 2116.0034
98 -231.5485283003 0.261E-03 0.7428520513 0.0252907695 2128.0539
104 -231.5485024422 0.250E-03 0.7431329880 0.0252702391 2134.9777
105 -231.5485088353 0.248E-03 0.7431529140 0.0252715821 2146.0694
111 -231.5485430916 0.237E-03 0.7433690137 0.0252774692 2158.0184
112 -231.5485106059 0.237E-03 0.7431621822 0.0252724907 2161.3954
113 -231.5485336813 0.236E-03 0.7432557681 0.0252777238 2172.9064
114 -231.5485381785 0.240E-03 0.7433177210 0.0252764373 2199.9630
115 -231.5485268339 0.238E-03 0.7431350422 0.0252775250 2216.8874
120 -231.5485351806 0.229E-03 0.7433552178 0.0252738134 2231.3028
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.606853 GB ] [ VIRT MEM : 12.714893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6315.169578 s ] [ CPU TIME: 445103.352617 s ] <<<<< ..
* Number of generators 2620522
.. >>>>> [ RES MEM : 8.606853 GB ] [ VIRT MEM : 12.714893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6315.175783 s ] [ CPU TIME: 445103.798729 s ] <<<<< ..
* Number of selectors 2620522
* 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 0.8414353705151139
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41469917
# PT2 -0.13378684 0.00023199
# rPT2 -0.13048981 0.00022627
#
# E+PT2 -231.54848601 0.00023199
# E+rPT2 -231.54518898 0.00022627
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.499812031431964E-003
E = -231.414699171703
Variance = 0.743027481109243
PT norm = 0.158954646424768
PT2 = -0.133786840882612
rPT2 = -0.130489809715826
E+PT2 = -231.548486012586 +/- 2.319917967109980E-004
E+rPT2 = -231.545188981419 +/- 2.262746112303564E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.269848539435
Vee = 278.800038728633
Vecp = 0.000000000000000E+000
T = 231.175291664559
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1312 -231.66488523
-0.1334 -231.60706609
-0.1380 -231.58205841
-0.1472 -231.58467961
-0.1665 -231.58414192
-0.2030 -231.57906142
-0.2534 -231.57682197
=========== ===================
* Number of unique beta determinants 697760
* Number of unique alpha determinants 699308
.. >>>>> [ RES MEM : 8.328804 GB ] [ VIRT MEM : 13.688786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6488.361831 s ] [ CPU TIME: 457094.588474 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.019113946706057
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4146991728 0.005500 0.294E-03
2 -231.4160094192 0.005928 0.101E-04
3 -231.4160327054 0.005972 0.236E-05
4 -231.4160355075 0.006003 0.226E-06
5 -231.4160360384 0.006025 0.367E-07
6 -231.4160361476 0.006033 0.956E-08
7 -231.4160361680 0.006037 0.124E-08
8 -231.4160361716 0.006038 0.216E-09
9 -231.4160361722 0.006038 0.372E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.357002 GB ] [ VIRT MEM : 18.888424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7994.898997 s ] [ CPU TIME: 561372.092074 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.513454 GB ] [ VIRT MEM : 12.870831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7995.389922 s ] [ CPU TIME: 561379.221905 s ] <<<<< ..
* Energy of state 1 -231.4160361722067
* S^2 of state 1 0.6037559770156147E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.380882 GB ] [ VIRT MEM : 12.113232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8060.313696 s ] [ CPU TIME: 562213.956401 s ] <<<<< ..
* Number of generators 5239581
.. >>>>> [ RES MEM : 7.380882 GB ] [ VIRT MEM : 12.113232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8060.325479 s ] [ CPU TIME: 562214.802368 s ] <<<<< ..
* Number of selectors 5239581
* Number of comb teeth 100
* pt2_n_tasks_max 524
* PT2 Energy denominator -231.4160361722067
.. >>>>> [ RES MEM : 8.287041 GB ] [ VIRT MEM : 13.020958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8063.797022 s ] [ CPU TIME: 562394.721490 s ] <<<<< ..
* Number of generators 5239581
.. >>>>> [ RES MEM : 8.287041 GB ] [ VIRT MEM : 13.020958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8063.808497 s ] [ CPU TIME: 562394.732879 s ] <<<<< ..
* Number of selectors 5239581
* Number of comb teeth 100
* pt2_n_tasks_max 524
* Number of tasks 6072753
* Number of fragmented tasks 18304
* Number of threads for PT2 72
* Memory (Gb) 41.48079616528005
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5489787182 0.358E-02 0.7435952071 0.0249704412 624.2404
4 -231.5492121096 0.242E-02 0.7427653262 0.0250564362 775.0651
5 -231.5485560532 0.202E-02 0.7374879430 0.0249833546 840.5058
6 -231.5485654074 0.163E-02 0.7376319142 0.0249665454 933.6494
7 -231.5485811081 0.136E-02 0.7369054048 0.0249907559 1032.8114
8 -231.5482205160 0.121E-02 0.7333160215 0.0249912605 1136.9439
9 -231.5486833209 0.117E-02 0.7358806424 0.0250776925 1267.9414
10 -231.5487084220 0.104E-02 0.7355479680 0.0251008582 1272.1364
11 -231.5486184236 0.943E-03 0.7352919700 0.0250720398 1301.2444
12 -231.5478972944 0.112E-02 0.7309852446 0.0249507401 1422.2543
13 -231.5478680332 0.103E-02 0.7311637511 0.0249340314 1486.1270
14 -231.5479594844 0.956E-03 0.7320599499 0.0249338024 1520.7436
15 -231.5477143283 0.911E-03 0.7304738254 0.0248953076 1651.3619
17 -231.5479086255 0.810E-03 0.7318334952 0.0249281444 1687.3095
18 -231.5478963593 0.763E-03 0.7317491793 0.0249241964 1767.4564
19 -231.5477033844 0.747E-03 0.7307744190 0.0248869539 1875.3025
20 -231.5478358804 0.721E-03 0.7313393354 0.0249179889 1958.3205
21 -231.5481553373 0.742E-03 0.7334959837 0.0249591636 1986.6816
22 -231.5479047427 0.751E-03 0.7319901783 0.0249161998 2099.5764
24 -231.5477630704 0.725E-03 0.7315592653 0.0248783253 2137.4956
25 -231.5476907596 0.699E-03 0.7311556876 0.0248647329 2156.5499
26 -231.5476700187 0.672E-03 0.7314773421 0.0248488855 2177.4359
27 -231.5478861519 0.659E-03 0.7322401990 0.0249034533 2320.8045
28 -231.5480640709 0.660E-03 0.7334588250 0.0249256799 2393.3323
29 -231.5483361616 0.693E-03 0.7352126085 0.0249687837 2424.3105
30 -231.5483555434 0.669E-03 0.7350503221 0.0249776813 2554.8926
32 -231.5484335562 0.635E-03 0.7361918859 0.0249683922 2631.2054
33 -231.5484361773 0.616E-03 0.7363143462 0.0249645440 2683.1503
34 -231.5483301411 0.607E-03 0.7358797320 0.0249440885 2779.8501
35 -231.5483679378 0.591E-03 0.7357062369 0.0249623236 2819.4756
36 -231.5483049120 0.578E-03 0.7353749818 0.0249496967 2899.2958
38 -231.5482287993 0.561E-03 0.7347773943 0.0249430970 2968.6403
40 -231.5481175145 0.521E-03 0.7344961005 0.0249126174 2972.6805
41 -231.5481722604 0.511E-03 0.7348411750 0.0249197082 3113.2814
42 -231.5481521099 0.499E-03 0.7346527279 0.0249162552 3123.6175
43 -231.5483330426 0.520E-03 0.7358136716 0.0249432273 3184.5815
44 -231.5483933528 0.494E-03 0.7361196085 0.0249562944 3217.4684
45 -231.5485488459 0.508E-03 0.7370246670 0.0249821174 3272.0594
47 -231.5486308473 0.473E-03 0.7378845412 0.0249820481 3367.9047
48 -231.5485758986 0.467E-03 0.7375517914 0.0249744150 3370.7474
49 -231.5484171858 0.484E-03 0.7366212321 0.0249472450 3391.6637
50 -231.5485317093 0.485E-03 0.7372929980 0.0249652208 3446.3825
51 -231.5485618852 0.476E-03 0.7374071703 0.0249716313 3485.0914
52 -231.5485878620 0.468E-03 0.7375448346 0.0249776577 3563.7014
53 -231.5486356727 0.461E-03 0.7377372307 0.0249879775 3603.6120
54 -231.5486926088 0.456E-03 0.7380584739 0.0249995084 3670.3334
55 -231.5486787915 0.448E-03 0.7380714981 0.0249942297 3682.7968
58 -231.5485830934 0.439E-03 0.7372580947 0.0249853189 3751.6300
61 -231.5485769966 0.419E-03 0.7373981440 0.0249789109 3780.5407
62 -231.5485942385 0.412E-03 0.7374833420 0.0249814664 3804.1601
63 -231.5486287329 0.407E-03 0.7377065701 0.0249870721 3850.0765
65 -231.5487143164 0.396E-03 0.7383394433 0.0249989119 3864.8495
67 -231.5486576517 0.387E-03 0.7380143420 0.0249891698 3871.7682
68 -231.5485248789 0.404E-03 0.7371801554 0.0249672596 3914.4393
69 -231.5485348463 0.398E-03 0.7374155892 0.0249642114 3963.2204
71 -231.5487057815 0.405E-03 0.7383708834 0.0249943275 4091.7206
73 -231.5487352804 0.397E-03 0.7383933450 0.0250049695 4149.1295
75 -231.5487488479 0.380E-03 0.7385811940 0.0250030917 4180.3676
77 -231.5487596280 0.371E-03 0.7385387218 0.0250085474 4211.0173
78 -231.5487786864 0.367E-03 0.7387440391 0.0250089178 4228.8300
80 -231.5487791392 0.358E-03 0.7387276604 0.0250095480 4308.9784
82 -231.5487947604 0.349E-03 0.7388819401 0.0250113876 4385.9584
84 -231.5488271729 0.337E-03 0.7388452046 0.0250252107 4439.1315
87 -231.5487619312 0.328E-03 0.7384720236 0.0250132442 4448.0535
89 -231.5487202315 0.322E-03 0.7382810814 0.0250043790 4504.6183
91 -231.5485993967 0.330E-03 0.7374876746 0.0249857474 4626.6812
96 -231.5486042468 0.326E-03 0.7374594600 0.0249884588 4698.3146
97 -231.5485888811 0.323E-03 0.7373636782 0.0249867605 4752.5474
103 -231.5487379309 0.316E-03 0.7382040215 0.0250146690 4785.8590
104 -231.5487299792 0.313E-03 0.7381645928 0.0250131403 4866.8315
105 -231.5487527354 0.311E-03 0.7382835321 0.0250172567 4923.9204
110 -231.5487137194 0.293E-03 0.7380159420 0.0250123177 4938.9276
111 -231.5486711092 0.294E-03 0.7377380575 0.0250056353 4953.7206
112 -231.5486864767 0.291E-03 0.7378396251 0.0250074360 4971.6843
113 -231.5487107652 0.290E-03 0.7379834153 0.0250112729 4987.5215
114 -231.5486949336 0.288E-03 0.7378304446 0.0250097616 5101.8945
117 -231.5486785162 0.281E-03 0.7377013477 0.0250086022 5149.7044
120 -231.5486878887 0.275E-03 0.7377743029 0.0250092589 5167.0595
122 -231.5486643531 0.271E-03 0.7376765394 0.0250042353 5203.4814
124 -231.5486713333 0.267E-03 0.7376837892 0.0250071992 5298.6235
125 -231.5486888230 0.265E-03 0.7378144515 0.0250094327 5299.9856
127 -231.5486855609 0.262E-03 0.7378204868 0.0250077204 5312.7115
128 -231.5486741597 0.261E-03 0.7377402165 0.0250059851 5346.0556
131 -231.5486903912 0.259E-03 0.7377438544 0.0250116521 5382.5939
132 -231.5486769639 0.258E-03 0.7376418409 0.0250097631 5389.7478
133 -231.5486605518 0.256E-03 0.7375865389 0.0250058252 5466.8189
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.941933 GB ] [ VIRT MEM : 14.012119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13550.873658 s ] [ CPU TIME: 953740.535068 s ] <<<<< ..
* Number of generators 5239581
.. >>>>> [ RES MEM : 9.941933 GB ] [ VIRT MEM : 14.012119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13550.885538 s ] [ CPU TIME: 953740.546866 s ] <<<<< ..
* Number of selectors 5239581
* Number of comb teeth 100
* pt2_n_tasks_max 524
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8428022887873876
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41603617
# PT2 -0.13264055 0.00025611
# rPT2 -0.12940447 0.00024987
#
# E+PT2 -231.54867672 0.00025611
# E+rPT2 -231.54544065 0.00024987
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 6.037559770156147E-003
E = -231.416036172207
Variance = 0.737724732373817
PT norm = 0.158137332968169
PT2 = -0.132640545110318
rPT2 = -0.129404473596694
E+PT2 = -231.548676717317 +/- 2.561139180152814E-004
E+rPT2 = -231.545440645803 +/- 2.498654292621436E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.271201818938
Vee = 278.797314050939
Vecp = 0.000000000000000E+000
T = 231.178032621252
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1305 -231.57544656
-0.1312 -231.60810362
-0.1334 -231.60365335
-0.1380 -231.58443528
-0.1472 -231.58536970
-0.1665 -231.58445921
-0.2030 -231.57944979
=========== ===================
* Number of unique beta determinants 1197687
* Number of unique alpha determinants 1258494
.. >>>>> [ RES MEM : 10.918175 GB ] [ VIRT MEM : 17.267536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14146.666945 s ] [ CPU TIME: 995009.822874 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) 17.62416118010879
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4160361726 0.006038 0.292E-03
2 -231.4173840221 0.006600 0.874E-05
3 -231.4174039934 0.006618 0.231E-05
4 -231.4174063305 0.006630 0.825E-07
5 -231.4174065908 0.006627 0.202E-07
6 -231.4174066345 0.006623 0.441E-08
7 -231.4174066468 0.006621 0.836E-09
8 -231.4174066492 0.006620 0.905E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.856167 GB ] [ VIRT MEM : 29.026760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18812.622975 s ] [ CPU TIME: 1318691.390751 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.637413 GB ] [ VIRT MEM : 16.993542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18813.519040 s ] [ CPU TIME: 1318698.258351 s ] <<<<< ..
* Energy of state 1 -231.4174066492283
* S^2 of state 1 0.6620192006615225E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.451382 GB ] [ VIRT MEM : 13.531612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18943.820899 s ] [ CPU TIME: 1320343.104549 s ] <<<<< ..
* Number of generators 10477768
.. >>>>> [ RES MEM : 9.451382 GB ] [ VIRT MEM : 13.531612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18943.843952 s ] [ CPU TIME: 1320344.760524 s ] <<<<< ..
* Number of selectors 10477768
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4174066492283
.. >>>>> [ RES MEM : 11.288555 GB ] [ VIRT MEM : 15.371792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18952.368464 s ] [ CPU TIME: 1320769.572713 s ] <<<<< ..
* Number of generators 10477768
.. >>>>> [ RES MEM : 11.288555 GB ] [ VIRT MEM : 15.371792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18952.390395 s ] [ CPU TIME: 1320769.594525 s ] <<<<< ..
* Number of selectors 10477768
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11742048
* Number of fragmented tasks 18361
* Number of threads for PT2 72
* Memory (Gb) 42.02601077169180
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5512848287 0.199E-02 0.7477636530 0.0251113123 1237.4618
4 -231.5507365739 0.146E-02 0.7443022231 0.0250141010 1488.0210
5 -231.5496731373 0.157E-02 0.7383697833 0.0248176931 1727.7057
6 -231.5493526596 0.131E-02 0.7369098577 0.0247557583 2057.1358
7 -231.5490155563 0.115E-02 0.7347688828 0.0247048457 2195.4076
8 -231.5484277847 0.117E-02 0.7307551797 0.0246180231 2483.6529
9 -231.5485715753 0.104E-02 0.7311508105 0.0246700601 2758.8797
10 -231.5485289526 0.924E-03 0.7305086490 0.0246766312 2781.4064
11 -231.5485825585 0.835E-03 0.7318605987 0.0246491242 2872.4914
12 -231.5484584761 0.763E-03 0.7310552458 0.0246286274 3096.0940
13 -231.5486776666 0.735E-03 0.7322866864 0.0246672012 3254.2318
14 -231.5487084492 0.680E-03 0.7324748114 0.0246669565 3392.2707
15 -231.5488273010 0.651E-03 0.7333559764 0.0246851008 3630.1588
17 -231.5489226451 0.579E-03 0.7338011657 0.0247147970 3696.1952
18 -231.5486384897 0.617E-03 0.7322956065 0.0246600685 3890.5127
19 -231.5489105201 0.645E-03 0.7342767304 0.0246953120 4101.8406
20 -231.5489683589 0.614E-03 0.7345764319 0.0247116903 4394.4173
22 -231.5490396967 0.563E-03 0.7348853576 0.0247226032 4454.9367
23 -231.5491884128 0.559E-03 0.7355618004 0.0247550492 4553.4392
24 -231.5492383476 0.537E-03 0.7355135505 0.0247746518 4675.9338
25 -231.5490645184 0.544E-03 0.7343250506 0.0247497450 4764.8027
27 -231.5493122177 0.479E-03 0.7357512100 0.0247966856 5048.9307
28 -231.5495835493 0.536E-03 0.7371972350 0.0248483867 5287.3956
29 -231.5494569138 0.533E-03 0.7362348378 0.0248337332 5413.5016
30 -231.5496360160 0.545E-03 0.7368296153 0.0248815527 5669.2483
31 -231.5496788551 0.509E-03 0.7373076127 0.0248850159 5732.9378
32 -231.5495990229 0.499E-03 0.7364762234 0.0248816319 5859.8537
33 -231.5496861185 0.492E-03 0.7369226458 0.0248980343 5997.1594
34 -231.5495353031 0.500E-03 0.7358514649 0.0248778754 6172.6661
35 -231.5495630395 0.487E-03 0.7358866454 0.0248869101 6306.7196
36 -231.5496178645 0.476E-03 0.7362024270 0.0248956621 6444.9055
37 -231.5496066824 0.463E-03 0.7359629622 0.0248983847 6471.4647
38 -231.5496216747 0.450E-03 0.7360993783 0.0248989815 6490.0937
39 -231.5495729661 0.441E-03 0.7357451639 0.0248921460 6613.2357
40 -231.5496984947 0.448E-03 0.7364402310 0.0249148656 6691.1048
41 -231.5496227539 0.454E-03 0.7360953858 0.0249007205 6931.4278
42 -231.5495726454 0.446E-03 0.7358065654 0.0248899067 7007.1455
43 -231.5495112615 0.440E-03 0.7355027598 0.0248767502 7215.1117
44 -231.5494120640 0.441E-03 0.7348843952 0.0248594366 7251.3256
45 -231.5494337240 0.431E-03 0.7352590431 0.0248543549 7420.5904
47 -231.5494751401 0.416E-03 0.7356313227 0.0248601488 7658.2398
50 -231.5495046124 0.393E-03 0.7348467055 0.0248972455 7790.1367
51 -231.5495304249 0.386E-03 0.7349251910 0.0249045311 7935.2437
52 -231.5494967239 0.380E-03 0.7347578810 0.0248982662 7937.1749
53 -231.5495474244 0.376E-03 0.7350953109 0.0249051334 8040.1307
54 -231.5494552104 0.381E-03 0.7345061178 0.0248896511 8159.7407
55 -231.5494216330 0.379E-03 0.7340367757 0.0248945949 8209.6197
56 -231.5494878005 0.378E-03 0.7347570620 0.0248954186 8210.7912
58 -231.5494124462 0.372E-03 0.7341158701 0.0248887250 8404.1189
61 -231.5494686523 0.359E-03 0.7346515619 0.0248938143 8552.8317
62 -231.5494456158 0.353E-03 0.7346748609 0.0248843034 8559.7101
63 -231.5494111069 0.350E-03 0.7345080551 0.0248771872 8580.5440
64 -231.5494154916 0.344E-03 0.7345475189 0.0248772957 8640.3257
67 -231.5494764455 0.338E-03 0.7348192103 0.0248916600 8741.4057
68 -231.5495048760 0.336E-03 0.7349680059 0.0248982424 8766.6439
69 -231.5495052161 0.331E-03 0.7349409097 0.0248986548 8882.1228
71 -231.5494534502 0.329E-03 0.7346203555 0.0248901341 9075.8316
73 -231.5495259816 0.326E-03 0.7348890486 0.0249067299 9097.4597
74 -231.5495030446 0.322E-03 0.7348841429 0.0248984920 9200.2606
75 -231.5494942225 0.318E-03 0.7347880169 0.0248986118 9206.3857
76 -231.5495480808 0.310E-03 0.7351749712 0.0249047338 9267.3384
77 -231.5495306209 0.306E-03 0.7350877353 0.0249014610 9359.3856
78 -231.5495044583 0.303E-03 0.7349473387 0.0248966284 9451.4142
80 -231.5494318032 0.300E-03 0.7345749278 0.0248818486 9542.3856
81 -231.5494151191 0.297E-03 0.7345360229 0.0248772347 9563.8541
82 -231.5493989434 0.294E-03 0.7344837436 0.0248738186 9650.6037
84 -231.5494862437 0.295E-03 0.7349759576 0.0248891511 9715.6150
86 -231.5494825821 0.288E-03 0.7349227995 0.0248888449 9856.1074
87 -231.5494890547 0.285E-03 0.7351047518 0.0248851741 9937.0977
89 -231.5494597372 0.280E-03 0.7349549184 0.0248789905 9986.2173
90 -231.5494808603 0.278E-03 0.7348961256 0.0248881300 10115.9998
91 -231.5494310712 0.279E-03 0.7345514000 0.0248806136 10144.3027
93 -231.5494998696 0.276E-03 0.7349997010 0.0248914802 10165.5517
94 -231.5495043788 0.273E-03 0.7350515376 0.0248920728 10214.3937
95 -231.5495269317 0.271E-03 0.7351624382 0.0248966315 10321.7267
96 -231.5495652934 0.271E-03 0.7354750631 0.0249000130 10344.4867
97 -231.5495519813 0.269E-03 0.7354038725 0.0248975900 10461.8887
98 -231.5494979423 0.266E-03 0.7350380968 0.0248908291 10464.1067
100 -231.5494338996 0.264E-03 0.7345852636 0.0248827765 10506.8990
103 -231.5494030433 0.257E-03 0.7344685122 0.0248754808 10626.0726
104 -231.5493854753 0.256E-03 0.7343890505 0.0248716385 10718.5703
105 -231.5493409768 0.252E-03 0.7341656961 0.0248617175 10804.7076
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.092274 GB ] [ VIRT MEM : 17.145599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29799.286570 s ] [ CPU TIME: 2093987.604728 s ] <<<<< ..
* Number of generators 10477768
.. >>>>> [ RES MEM : 13.092274 GB ] [ VIRT MEM : 17.145599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29799.309717 s ] [ CPU TIME: 2093987.627766 s ] <<<<< ..
* Number of selectors 10477768
* 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 0.8438077187772024
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41740665
# PT2 -0.13187535 0.00025110
# rPT2 -0.12867728 0.00024501
#
# E+PT2 -231.54928200 0.00025110
# E+rPT2 -231.54608393 0.00024501
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.620192006615225E-003
E = -231.417406649228
Variance = 0.733747213658338
PT norm = 0.157649442749184
PT2 = -0.131875345799933
rPT2 = -0.128677284620099
E+PT2 = -231.549281995028 +/- 2.510959581721831E-004
E+rPT2 = -231.546083933848 +/- 2.450067211630017E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.271842818518
Vee = 278.794242892892
Vecp = 0.000000000000000E+000
T = 231.180374301858
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1294 -231.65991481
-0.1305 -231.60688365
-0.1312 -231.61742710
-0.1334 -231.60881132
-0.1380 -231.58868759
-0.1472 -231.58699300
-0.1665 -231.58518506
=========== ===================
* Number of unique beta determinants 2166228
* Number of unique alpha determinants 2202419
.. >>>>> [ RES MEM : 15.017464 GB ] [ VIRT MEM : 23.112480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32012.593520 s ] [ CPU TIME: 2246142.961962 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971182
* Number of threads for diagonalization 72
* Memory(Gb) 34.31846387684345
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4174066421 0.006620 0.390E-03
2 -231.4192048591 0.007311 0.141E-04
3 -231.4192361159 0.007350 0.363E-05
4 -231.4192400001 0.007375 0.132E-06
5 -231.4192403989 0.007380 0.247E-07
6 -231.4192404521 0.007381 0.562E-08
7 -231.4192404668 0.007382 0.936E-09
8 -231.4192404697 0.007383 0.110E-09
9 -231.4192404701 0.007383 0.143E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.380791 GB ] [ VIRT MEM : 47.156834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51809.905090 s ] [ CPU TIME: 3609463.684386 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.849941 GB ] [ VIRT MEM : 22.938065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51811.791181 s ] [ CPU TIME: 3609470.976435 s ] <<<<< ..
* Energy of state 1 -231.4192404700753
* S^2 of state 1 0.7382769822869529E-02
* Saved determinants 20971182
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.334179 GB ] [ VIRT MEM : 18.403965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52075.256828 s ] [ CPU TIME: 3612603.675520 s ] <<<<< ..
* Number of generators 20943939
.. >>>>> [ RES MEM : 14.334179 GB ] [ VIRT MEM : 18.403965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52075.302505 s ] [ CPU TIME: 3612606.956505 s ] <<<<< ..
* Number of selectors 20943939
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4192404700753
.. >>>>> [ RES MEM : 18.242157 GB ] [ VIRT MEM : 22.313980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52091.145335 s ] [ CPU TIME: 3613292.628707 s ] <<<<< ..
* Number of generators 20943939
.. >>>>> [ RES MEM : 18.242157 GB ] [ VIRT MEM : 22.313980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52091.189078 s ] [ CPU TIME: 3613292.672285 s ] <<<<< ..
* Number of selectors 20943939
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22207487
* Number of fragmented tasks 18455
* Number of threads for PT2 72
* Memory (Gb) 43.09068943757564
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5531306335 0.205E-02 0.7525440773 0.0249839485 1965.3952
4 -231.5520249191 0.183E-02 0.7456908702 0.0248017082 2489.5902
5 -231.5510213458 0.176E-02 0.7398142814 0.0246087459 2843.7022
6 -231.5505868914 0.149E-02 0.7376070974 0.0245166055 3406.2970
7 -231.5503108124 0.128E-02 0.7355938398 0.0244706535 3570.3765
8 -231.5494378365 0.144E-02 0.7298535992 0.0243473170 4110.5430
9 -231.5493983869 0.126E-02 0.7286982646 0.0243751734 4625.6221
11 -231.5496247256 0.122E-02 0.7283720767 0.0244658400 4712.4109
12 -231.5493781803 0.114E-02 0.7264789771 0.0244351855 5019.7906
13 -231.5495208880 0.105E-02 0.7274868345 0.0244610905 5295.6202
14 -231.5497090830 0.985E-03 0.7289827476 0.0244807539 5647.6691
15 -231.5497940211 0.920E-03 0.7284138354 0.0245314447 6060.7771
17 -231.5496687319 0.816E-03 0.7277100610 0.0245057964 6081.9614
18 -231.5495794801 0.774E-03 0.7275068349 0.0244793431 6357.8184
19 -231.5494466397 0.744E-03 0.7272258342 0.0244474177 6754.7103
20 -231.5492931609 0.722E-03 0.7262748108 0.0244190077 7060.3210
21 -231.5489622113 0.730E-03 0.7246591899 0.0243516181 7099.7802
22 -231.5490756898 0.705E-03 0.7254658561 0.0243656275 7345.0261
23 -231.5491699926 0.680E-03 0.7259592261 0.0243863504 7413.3797
24 -231.5491714385 0.651E-03 0.7259473393 0.0243853771 7810.4875
26 -231.5492319845 0.586E-03 0.7263497418 0.0243992473 7931.2338
27 -231.5491917833 0.566E-03 0.7256618538 0.0244068452 8285.0761
28 -231.5492307799 0.546E-03 0.7259182125 0.0244148235 8618.2014
29 -231.5492560054 0.527E-03 0.7257583683 0.0244287567 8945.8729
30 -231.5492472659 0.509E-03 0.7255408591 0.0244333556 9301.4372
32 -231.5492439686 0.484E-03 0.7250571086 0.0244488101 9799.0921
33 -231.5493159446 0.475E-03 0.7255369466 0.0244601016 9872.4181
34 -231.5493612449 0.463E-03 0.7260322217 0.0244637591 10106.7920
35 -231.5493745665 0.449E-03 0.7264645484 0.0244542718 10434.5875
36 -231.5494332280 0.441E-03 0.7266475201 0.0244683243 10573.8669
37 -231.5493587454 0.440E-03 0.7258855094 0.0244659561 10678.9902
39 -231.5494450805 0.422E-03 0.7265213431 0.0244771259 10899.3051
40 -231.5494370515 0.411E-03 0.7264339053 0.0244776771 10930.7012
41 -231.5494673929 0.402E-03 0.7266550587 0.0244802465 11323.6331
42 -231.5493781015 0.395E-03 0.7260188586 0.0244699380 11451.0635
43 -231.5494086525 0.387E-03 0.7260926899 0.0244779470 11839.4517
44 -231.5493983980 0.378E-03 0.7258792492 0.0244810006 11870.1442
45 -231.5493476884 0.377E-03 0.7254455333 0.0244752169 12070.6560
46 -231.5494361193 0.379E-03 0.7258879091 0.0244952644 12099.2709
47 -231.5494741464 0.373E-03 0.7263228025 0.0244956499 12361.1274
48 -231.5493500665 0.384E-03 0.7255263199 0.0244743177 12524.4472
49 -231.5492508195 0.389E-03 0.7249640681 0.0244564417 12600.3292
50 -231.5492846077 0.383E-03 0.7253547708 0.0244563320 12810.7536
51 -231.5492309528 0.379E-03 0.7249464385 0.0244499763 12872.0985
52 -231.5492089288 0.372E-03 0.7248388814 0.0244457363 13066.5731
54 -231.5492523713 0.362E-03 0.7253444836 0.0244447507 13336.1925
55 -231.5491890333 0.361E-03 0.7249808099 0.0244334000 13446.6541
56 -231.5492089282 0.355E-03 0.7252960921 0.0244307580 13573.0021
58 -231.5491956075 0.343E-03 0.7250347566 0.0244342456 13635.9464
59 -231.5491687882 0.338E-03 0.7248895814 0.0244284955 13755.9708
61 -231.5491298479 0.338E-03 0.7247866781 0.0244190643 13790.5601
62 -231.5491779908 0.336E-03 0.7249957084 0.0244289173 14007.9401
63 -231.5491412502 0.333E-03 0.7247115860 0.0244245983 14070.7765
64 -231.5491629796 0.328E-03 0.7247094973 0.0244325952 14147.9156
65 -231.5491135299 0.327E-03 0.7244915789 0.0244235632 14252.2971
67 -231.5490345194 0.320E-03 0.7239490365 0.0244127088 14318.0061
68 -231.5490554973 0.316E-03 0.7241407757 0.0244138263 14409.1045
69 -231.5490063316 0.316E-03 0.7238329074 0.0244072251 14446.1991
70 -231.5490239060 0.312E-03 0.7239344631 0.0244108920 14513.2169
71 -231.5490330006 0.307E-03 0.7239629979 0.0244137185 14718.3207
72 -231.5490869152 0.308E-03 0.7242157437 0.0244254058 14745.3912
74 -231.5490674066 0.301E-03 0.7240448053 0.0244251451 14999.4471
77 -231.5491306079 0.295E-03 0.7245374159 0.0244315802 15208.5642
78 -231.5490941611 0.293E-03 0.7243631488 0.0244244327 15321.4954
79 -231.5491166983 0.291E-03 0.7244934652 0.0244286988 15411.7856
80 -231.5491844365 0.295E-03 0.7247751487 0.0244440640 15570.9072
81 -231.5492187590 0.293E-03 0.7249440238 0.0244507638 15635.8232
82 -231.5492575358 0.292E-03 0.7251727744 0.0244580738 15767.9897
83 -231.5493022831 0.291E-03 0.7256363878 0.0244592915 15808.8134
84 -231.5492934264 0.287E-03 0.7256467225 0.0244554638 15992.1632
86 -231.5493172648 0.281E-03 0.7257040441 0.0244609025 16166.0192
87 -231.5492907799 0.279E-03 0.7255397829 0.0244559944 16337.5352
89 -231.5492829387 0.276E-03 0.7254702478 0.0244551873 16439.6906
91 -231.5493276159 0.274E-03 0.7256694230 0.0244651962 16658.1111
93 -231.5493289632 0.271E-03 0.7256566534 0.0244649732 16691.3949
94 -231.5492943418 0.270E-03 0.7255245946 0.0244574020 16836.0042
95 -231.5492881391 0.267E-03 0.7254588025 0.0244569575 16872.2734
96 -231.5492727445 0.265E-03 0.7253696792 0.0244542241 16990.5643
97 -231.5492591244 0.263E-03 0.7253276476 0.0244511578 17126.8561
100 -231.5493011684 0.256E-03 0.7256253692 0.0244567079 17240.6743
101 -231.5493566449 0.259E-03 0.7259491025 0.0244666383 17307.1357
103 -231.5493468382 0.252E-03 0.7259133092 0.0244644397 17406.2070
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.503548 GB ] [ VIRT MEM : 23.759892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69576.690005 s ] [ CPU TIME: 4854713.647159 s ] <<<<< ..
* Number of generators 20943939
.. >>>>> [ RES MEM : 19.503548 GB ] [ VIRT MEM : 23.759892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69576.736216 s ] [ CPU TIME: 4854713.693199 s ] <<<<< ..
* Number of selectors 20943939
* 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 0.8458735586759516
Summary at N_det = 20971182
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41924047
# PT2 -0.13010637 0.00025194
# rPT2 -0.12699940 0.00024592
#
# E+PT2 -231.54934684 0.00025194
# E+rPT2 -231.54623987 0.00024592
# ============ =============================
N_det = 20971182
N_states = 1
* State 1
< S^2 > = 7.382769822869529E-003
E = -231.419240470075
Variance = 0.725913309189521
PT norm = 0.156411123993014
PT2 = -0.130106368131592
rPT2 = -0.126999398991906
E+PT2 = -231.549346838207 +/- 2.519351103260942E-004
E+rPT2 = -231.546239869067 +/- 2.459188436035087E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.273112324160
Vee = 278.790341438358
Vecp = 0.000000000000000E+000
T = 231.183711441187
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1287 -231.55804263
-0.1294 -231.58320735
-0.1305 -231.58681915
-0.1312 -231.59726257
-0.1334 -231.60016095
-0.1380 -231.58852986
-0.1472 -231.58708456
=========== ===================
* Number of unique beta determinants 3730900
* Number of unique alpha determinants 3792225
.. >>>>> [ RES MEM : 25.316494 GB ] [ VIRT MEM : 36.355122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78581.836690 s ] [ CPU TIME: 5461459.961350 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41915916
* Number of threads for diagonalization 72
* Memory(Gb) 66.79197386652231
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4192322997 0.007388 0.641E-03
2 -231.4221804938 0.008476 0.318E-04
3 -231.4222387159 0.008538 0.734E-05
4 -231.4222472782 0.008578 0.227E-06
5 -231.4222480414 0.008581 0.540E-07
6 -231.4222481475 0.008578 0.104E-07
7 -231.4222481808 0.008577 0.201E-08
8 -231.4222481874 0.008576 0.270E-09
9 -231.4222481881 0.008577 0.415E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.041321 GB ] [ VIRT MEM : 84.446194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158271.885011 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 25.004082 GB ] [ VIRT MEM : 36.038460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158275.764334 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.4222481881419
* S^2 of state 1 0.8576626774788003E-02
* Saved determinants 41915916
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.899738 GB ] [ VIRT MEM : 28.058807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158805.216644 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41847339
.. >>>>> [ RES MEM : 23.899738 GB ] [ VIRT MEM : 28.058807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158805.310182 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41847339
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4222481881419
.. >>>>> [ RES MEM : 31.224373 GB ] [ VIRT MEM : 35.378471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158844.328023 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41847339
.. >>>>> [ RES MEM : 31.224373 GB ] [ VIRT MEM : 35.378471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158844.418782 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41847339
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43106706
* Number of fragmented tasks 18576
* Number of threads for PT2 72
* Memory (Gb) 45.21731759060174
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5481935320 0.168E-02 0.7020826221 0.0237473158 3377.9694
4 -231.5493694327 0.171E-02 0.7093355243 0.0239125423 4115.2639
5 -231.5489864427 0.140E-02 0.7072795835 0.0238176832 4890.1964
6 -231.5489862833 0.113E-02 0.7077174014 0.0238014297 5648.9729
7 -231.5495441483 0.111E-02 0.7119816183 0.0238580720 6535.0076
8 -231.5498507665 0.105E-02 0.7145527729 0.0238925510 7111.6639
9 -231.5500960984 0.979E-03 0.7162409019 0.0239333518 7860.0172
10 -231.5497340566 0.948E-03 0.7141655379 0.0238713484 8252.4180
11 -231.5500577545 0.918E-03 0.7159566006 0.0239262944 8416.9501
12 -231.5498038781 0.875E-03 0.7143671961 0.0238861133 9024.0988
13 -231.5496807321 0.813E-03 0.7141774390 0.0238546206 9439.4719
14 -231.5496007264 0.754E-03 0.7136120414 0.0238464222 10057.2469
15 -231.5497323113 0.713E-03 0.7141766318 0.0238732354 10629.5173
16 -231.5497370913 0.667E-03 0.7144377388 0.0238702932 10836.2876
17 -231.5502586664 0.820E-03 0.7171319822 0.0239693780 10934.2245
18 -231.5503510925 0.778E-03 0.7174187192 0.0239929100 11441.0069
19 -231.5503154182 0.760E-03 0.7176105507 0.0239744789 12079.4819
20 -231.5501356537 0.743E-03 0.7168382079 0.0239346936 12820.7918
21 -231.5501904962 0.709E-03 0.7172229492 0.0239409574 13053.1266
22 -231.5500404801 0.692E-03 0.7160440245 0.0239280199 13310.4027
23 -231.5498178528 0.698E-03 0.7147705490 0.0238894889 13624.2466
24 -231.5497604152 0.671E-03 0.7145093526 0.0238737140 13929.1900
25 -231.5495752107 0.644E-03 0.7133452998 0.0238456177 14113.5393
26 -231.5496266347 0.621E-03 0.7135322372 0.0238587910 14232.2045
27 -231.5495594845 0.601E-03 0.7128714661 0.0238540516 14846.4722
28 -231.5496293016 0.583E-03 0.7134137513 0.0238629212 15441.3765
29 -231.5497751043 0.582E-03 0.7142480130 0.0238884795 16100.7092
30 -231.5498152118 0.563E-03 0.7146268635 0.0238903926 16667.0050
31 -231.5496037475 0.551E-03 0.7133433794 0.0238576993 16732.4396
32 -231.5497249475 0.548E-03 0.7140056102 0.0238789454 17314.5545
33 -231.5498264571 0.540E-03 0.7147618762 0.0238924626 17693.2070
34 -231.5499326993 0.553E-03 0.7151579764 0.0239199355 18328.9386
35 -231.5499782306 0.539E-03 0.7154570653 0.0239273946 18467.1837
36 -231.5501077598 0.540E-03 0.7163018850 0.0239453177 18897.4263
37 -231.5500765295 0.526E-03 0.7161088309 0.0239403728 19049.4819
38 -231.5500806230 0.512E-03 0.7161272827 0.0239423371 19115.1171
39 -231.5501134359 0.500E-03 0.7163449674 0.0239460547 19207.7663
40 -231.5500238915 0.496E-03 0.7156378585 0.0239353792 19589.4603
41 -231.5500124537 0.484E-03 0.7154234152 0.0239398648 20126.1498
42 -231.5499392380 0.478E-03 0.7149111805 0.0239291022 20518.7599
43 -231.5498200643 0.474E-03 0.7141227705 0.0239112529 21056.2143
44 -231.5497706766 0.466E-03 0.7137470008 0.0239046035 21249.4544
45 -231.5498934601 0.472E-03 0.7142297828 0.0239346998 21406.2065
46 -231.5497843274 0.474E-03 0.7136859468 0.0239133883 21633.5696
47 -231.5497929231 0.479E-03 0.7137764436 0.0239125721 21900.1025
48 -231.5498364068 0.471E-03 0.7138957020 0.0239231173 22286.1099
49 -231.5497718071 0.466E-03 0.7136524550 0.0239073556 22354.6306
50 -231.5496854835 0.458E-03 0.7130818419 0.0238938578 22720.8422
51 -231.5498085328 0.466E-03 0.7138550873 0.0239138206 23013.4947
52 -231.5497183039 0.466E-03 0.7134223752 0.0238955140 23118.9578
53 -231.5498147648 0.467E-03 0.7139195166 0.0239147492 23356.2475
54 -231.5498320458 0.459E-03 0.7140173272 0.0239185545 23537.8510
55 -231.5499244530 0.460E-03 0.7148172282 0.0239281422 23620.1259
56 -231.5498162874 0.464E-03 0.7142421216 0.0239076594 23928.5985
58 -231.5497176290 0.455E-03 0.7136940292 0.0238877786 24187.9449
61 -231.5496849144 0.436E-03 0.7133283121 0.0238880259 24462.8383
62 -231.5496439029 0.431E-03 0.7132777863 0.0238752890 24703.2103
63 -231.5496800223 0.421E-03 0.7132027418 0.0238907409 24882.4179
64 -231.5496478208 0.415E-03 0.7129462712 0.0238874627 25061.5249
67 -231.5497651334 0.419E-03 0.7136835940 0.0239066063 25136.4018
68 -231.5497185327 0.415E-03 0.7134723618 0.0238963154 25277.5090
69 -231.5497326832 0.409E-03 0.7136543844 0.0238957913 25514.5405
70 -231.5497520860 0.404E-03 0.7137183761 0.0239001095 25549.8157
71 -231.5497401226 0.398E-03 0.7137086865 0.0238979781 25853.8738
72 -231.5496547465 0.397E-03 0.7131690904 0.0238848243 25910.3239
73 -231.5496693719 0.392E-03 0.7133066176 0.0238853654 25943.4502
74 -231.5496305914 0.389E-03 0.7130759398 0.0238787022 26388.8229
75 -231.5496005418 0.385E-03 0.7128852941 0.0238742017 26507.5980
76 -231.5495887894 0.380E-03 0.7126985793 0.0238755343 26542.6342
77 -231.5496013933 0.375E-03 0.7127201407 0.0238791455 26864.0495
78 -231.5495893042 0.374E-03 0.7126601873 0.0238765545 27067.2160
79 -231.5495672512 0.370E-03 0.7124630902 0.0238749332 27217.0691
80 -231.5495465832 0.366E-03 0.7123790300 0.0238698341 27461.9873
81 -231.5495695081 0.362E-03 0.7125896479 0.0238719907 27639.3306
82 -231.5495375432 0.359E-03 0.7123868983 0.0238672856 27869.3120
83 -231.5495422265 0.355E-03 0.7122764029 0.0238719518 27879.5139
84 -231.5495531092 0.351E-03 0.7122939383 0.0238747411 27932.6715
85 -231.5496289150 0.355E-03 0.7127833417 0.0238864186 28070.2761
86 -231.5496626352 0.352E-03 0.7128774985 0.0238949356 28318.6226
87 -231.5496973144 0.350E-03 0.7130623538 0.0239008795 28593.1555
88 -231.5496796508 0.344E-03 0.7131632169 0.0238910273 28662.5200
89 -231.5496951712 0.341E-03 0.7132621013 0.0238933133 28864.3524
90 -231.5496293793 0.343E-03 0.7129262458 0.0238800882 29010.8099
91 -231.5496755300 0.343E-03 0.7131703363 0.0238892238 29141.9342
92 -231.5497610695 0.350E-03 0.7136190576 0.0239060625 29268.2181
93 -231.5497109613 0.349E-03 0.7132827090 0.0238981511 29424.7332
94 -231.5496653957 0.349E-03 0.7130618346 0.0238887305 29681.4959
96 -231.5496528543 0.344E-03 0.7129725757 0.0238864115 29903.0209
97 -231.5496418304 0.342E-03 0.7129874673 0.0238825469 30207.9560
98 -231.5496446474 0.339E-03 0.7130460145 0.0238816391 30330.4046
100 -231.5496282173 0.335E-03 0.7129725088 0.0238783339 30381.0190
101 -231.5496726565 0.335E-03 0.7132140231 0.0238865208 30501.4349
103 -231.5496918917 0.329E-03 0.7133567432 0.0238901279 30620.2610
104 -231.5496789427 0.325E-03 0.7131438577 0.0238918923 31138.8021
106 -231.5497441403 0.322E-03 0.7134002326 0.0239072023 31264.1280
107 -231.5497539690 0.320E-03 0.7134352822 0.0239096642 31357.8984
108 -231.5497534245 0.317E-03 0.7134828303 0.0239080686 31411.3961
109 -231.5497279145 0.315E-03 0.7133125159 0.0239048406 31512.6852
111 -231.5498390809 0.322E-03 0.7139128748 0.0239258848 31656.7928
112 -231.5498381715 0.319E-03 0.7138945066 0.0239263114 31931.7863
113 -231.5498331230 0.314E-03 0.7137607297 0.0239289821 31979.6301
114 -231.5498204728 0.311E-03 0.7136799348 0.0239268018 32135.2693
115 -231.5497796370 0.311E-03 0.7134524254 0.0239189831 32344.3282
117 -231.5498051975 0.307E-03 0.7137290795 0.0239201622 32454.6211
118 -231.5498414773 0.307E-03 0.7139152275 0.0239275146 32488.9371
119 -231.5498763580 0.306E-03 0.7140980199 0.0239338374 32573.4552
120 -231.5498492361 0.305E-03 0.7139481706 0.0239287855 32753.8420
121 -231.5498307748 0.303E-03 0.7138465412 0.0239262367 32925.1163
123 -231.5497602867 0.297E-03 0.7135117889 0.0239115982 33184.9170
124 -231.5497735458 0.295E-03 0.7136903923 0.0239112054 33403.9904
125 -231.5497701031 0.293E-03 0.7135965908 0.0239132087 33537.0136
126 -231.5497443546 0.292E-03 0.7134380590 0.0239087239 33747.7085
127 -231.5497410690 0.289E-03 0.7133525720 0.0239098804 34066.3419
129 -231.5497491969 0.286E-03 0.7133618466 0.0239123196 34232.5936
131 -231.5498107525 0.284E-03 0.7135742479 0.0239278778 34255.3468
132 -231.5498114114 0.282E-03 0.7135913992 0.0239272886 34451.0159
134 -231.5498016174 0.279E-03 0.7134990136 0.0239265972 34471.5879
135 -231.5498137869 0.277E-03 0.7135894808 0.0239282066 34753.8605
137 -231.5498612886 0.278E-03 0.7138788241 0.0239359065 34823.9281
138 -231.5498416296 0.276E-03 0.7137280952 0.0239339762 34969.6939
139 -231.5498452408 0.274E-03 0.7137736027 0.0239342635 35203.3839
140 -231.5497922446 0.274E-03 0.7132706096 0.0239306755 35212.9839
141 -231.5497762033 0.273E-03 0.7131436968 0.0239288681 35336.3510
143 -231.5497680156 0.269E-03 0.7130161361 0.0239302985 35527.4232
144 -231.5497532706 0.267E-03 0.7129696449 0.0239266265 35821.1682
147 -231.5497227909 0.263E-03 0.7129111430 0.0239164224 35940.2380
148 -231.5497434313 0.262E-03 0.7130628320 0.0239187983 36173.7078
149 -231.5497420523 0.260E-03 0.7130639274 0.0239184914 36191.3679
150 -231.5497435932 0.259E-03 0.7130560636 0.0239189534 36404.5776
152 -231.5496903198 0.258E-03 0.7128226059 0.0239078313 36462.0601
153 -231.5496638095 0.258E-03 0.7126552648 0.0239037883 36613.9090
154 -231.5496579023 0.256E-03 0.7126114406 0.0239030776 36778.6122
155 -231.5496719297 0.255E-03 0.7126250280 0.0239079918 36910.5717
156 -231.5496450981 0.250E-03 0.7124493997 0.0239039026 37061.4511
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.855492 GB ] [ VIRT MEM : 36.256012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196066.204686 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41847339
.. >>>>> [ RES MEM : 31.855492 GB ] [ VIRT MEM : 36.256012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196066.291415 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41847339
* 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 0.8490795621726033
Summary at N_det = 41915916
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.42224819
# PT2 -0.12739691 0.00024969
# rPT2 -0.12442272 0.00024386
#
# E+PT2 -231.54964510 0.00024969
# E+rPT2 -231.54667091 0.00024386
# ============ =============================
N_det = 41915916
N_states = 1
* State 1
< S^2 > = 8.576626774788003E-003
E = -231.422248188142
Variance = 0.712449399680197
PT norm = 0.154608869582231
PT2 = -0.127396909926782
rPT2 = -0.124422721320887
E+PT2 = -231.549645098069 +/- 2.496881138556595E-004
E+rPT2 = -231.546670909463 +/- 2.438589336684496E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.274111523423
Vee = 278.783204124442
Vecp = 0.000000000000000E+000
T = 231.188840236299
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1270 -231.56748501
-0.1287 -231.56412378
-0.1294 -231.57299717
-0.1305 -231.57667711
-0.1312 -231.58350908
-0.1334 -231.58913919
-0.1380 -231.58561597
=========== ===================
* Number of unique beta determinants 5824339
* Number of unique alpha determinants 5813068
.. >>>>> [ RES MEM : 45.908321 GB ] [ VIRT MEM : 60.471893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231040.454170 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83729073
* Number of threads for diagonalization 72
* Memory(Gb) 122.0095850676298
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4221830173 0.008617 0.138E-02
2 -231.4285133268 0.010631 0.117E-03
3 -231.4286674074 0.010758 0.181E-04
4 -231.4286941978 0.010850 0.731E-06
5 -231.4286967877 0.010843 0.208E-06
6 -231.4286972218 0.010839 0.426E-07
7 -231.4286973387 0.010835 0.764E-08
8 -231.4286973635 0.010835 0.115E-08
9 -231.4286973670 0.010835 0.222E-09
10 -231.4286973676 0.010836 0.428E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 124.492443 GB ] [ VIRT MEM : 150.271011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574749.655342 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 45.266182 GB ] [ VIRT MEM : 59.814938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574758.136951 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.4286973676447
* S^2 of state 1 0.1083581330069318E-01
* Saved determinants 83729073
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 43.107071 GB ] [ VIRT MEM : 47.555218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575811.119850 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83629579
.. >>>>> [ RES MEM : 43.107071 GB ] [ VIRT MEM : 47.555218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575811.305126 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83629579
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4286973676447
.. >>>>> [ RES MEM : 57.447479 GB ] [ VIRT MEM : 61.903198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575885.443357 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83629579
.. >>>>> [ RES MEM : 57.447479 GB ] [ VIRT MEM : 61.903198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575885.622793 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83629579
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 84893196
* Number of fragmented tasks 18908
* Number of threads for PT2 72
* Memory (Gb) 49.46422312904149
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5474044382 0.184E-02 0.6673772556 0.0222079175 6479.3294
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