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Ec/imidazole/cc-pvdz/imidazole.nofci.out

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Date: 29/10/2020 03:22:54
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole
Task server running : tcp://172.28.0.238:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001074 s ] [ CPU TIME: 0.159626 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008604 s ] [ CPU TIME: 0.648715 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026399 s ] [ CPU TIME: 1.816379 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028963 s ] [ CPU TIME: 1.985954 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034639 s ] [ CPU TIME: 2.350752 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011349 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038460 s ] [ CPU TIME: 2.600426 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043201 s ] [ CPU TIME: 2.894963 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047093 s ] [ CPU TIME: 3.138939 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011604 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051592 s ] [ CPU TIME: 3.450832 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011604 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053137 s ] [ CPU TIME: 3.560809 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013077 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145238 s ] [ CPU TIME: 9.378656 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013237 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149984 s ] [ CPU TIME: 9.695262 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.153998 s ] [ CPU TIME: 9.962464 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013271 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157243 s ] [ CPU TIME: 10.178549 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 258.698570000000 s
wall time : 4.08543395996094 s ( x 63.3221764285901 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.087067 GB ] [ VIRT MEM : 5.138603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.159516 s ] [ CPU TIME: 262.630833 s ] <<<<< ..
Buffers : 25.31765 MB / core
16.84211 % in 3.69443988800049 s 93.2782287597656 MB
Molecular integrals provided:
Size of MO map 93.2102127075195 MB
Number of MO integrals: 4874209
cpu time : 297.615628000000 s
wall time : 4.49402189254761 s ( x 66.2247837496148 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.682873 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.635410 s ] [ CPU TIME: 560.059666 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.682873 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.637174 s ] [ CPU TIME: 560.185187 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.683815 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.658165 s ] [ CPU TIME: 561.673794 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.683815 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.658956 s ] [ CPU TIME: 561.730316 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.686832 GB ] [ VIRT MEM : 5.809994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.683312 s ] [ CPU TIME: 563.459978 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.686905 GB ] [ VIRT MEM : 5.809994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.749303 s ] [ CPU TIME: 568.111892 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.686905 GB ] [ VIRT MEM : 5.809994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.750086 s ] [ CPU TIME: 568.167981 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.686905 GB ] [ VIRT MEM : 5.812981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.751066 s ] [ CPU TIME: 568.236222 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.753573 s ] [ CPU TIME: 568.409740 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.754351 s ] [ CPU TIME: 568.465599 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.763735 s ] [ CPU TIME: 569.130560 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.764445 s ] [ CPU TIME: 569.181634 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.293640 GB ] [ VIRT MEM : 7.722313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.130065 s ] [ CPU TIME: 593.695265 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.293640 GB ] [ VIRT MEM : 7.722313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.165036 s ] [ CPU TIME: 594.289564 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.296345 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.192283 s ] [ CPU TIME: 595.168381 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.296345 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.193086 s ] [ CPU TIME: 595.224181 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.296803 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.199012 s ] [ CPU TIME: 595.616222 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.296803 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.212976 s ] [ CPU TIME: 596.605718 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.218333 s ] [ CPU TIME: 596.988411 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.219078 s ] [ CPU TIME: 597.041734 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.220256 s ] [ CPU TIME: 597.125449 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.221027 s ] [ CPU TIME: 597.180588 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.221372 s ] [ CPU TIME: 597.205646 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.222552 s ] [ CPU TIME: 597.289308 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.302101 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.231172 s ] [ CPU TIME: 597.905840 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.302101 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.231942 s ] [ CPU TIME: 597.960894 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.302101 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.232923 s ] [ CPU TIME: 598.030915 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.302803 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.249172 s ] [ CPU TIME: 599.182084 s ] <<<<< ..
* Energy of state 1 -224.8337650274628
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.303326 GB ] [ VIRT MEM : 7.791786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.341560 s ] [ CPU TIME: 605.726932 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.303326 GB ] [ VIRT MEM : 7.791786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.342455 s ] [ CPU TIME: 605.791146 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.303967 GB ] [ VIRT MEM : 7.794773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.343442 s ] [ CPU TIME: 605.861033 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.303967 GB ] [ VIRT MEM : 7.794773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.343824 s ] [ CPU TIME: 605.888532 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.303967 GB ] [ VIRT MEM : 7.794773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.344196 s ] [ CPU TIME: 605.915440 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8337650274628
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.306450 GB ] [ VIRT MEM : 7.805496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.376676 s ] [ CPU TIME: 607.736837 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.306770 GB ] [ VIRT MEM : 7.805496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.797670 s ] [ CPU TIME: 620.793392 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.307121 GB ] [ VIRT MEM : 7.805496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.804485 s ] [ CPU TIME: 621.251743 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.307152 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.847050 s ] [ CPU TIME: 624.225707 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2409109981510442E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.83376503
# PT2 -0.96958766 0.00000000
# rPT2 -0.66228686 0.00000000
#
# E+PT2 -225.80335269 0.00000000
# E+rPT2 -225.49605189 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.833765027463
Variance = 2.45989528361614
PT norm = 0.681175113692903
PT2 = -0.969587658432539
rPT2 = -0.662286862059534
E+PT2 = -225.803352685895 +/- 0.000000000000000E+000
E+rPT2 = -225.496051889522 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.307152 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.849110 s ] [ CPU TIME: 624.371405 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 = 163.504349721064
Ven = -852.870895080993
Vee = 239.797683117410
Vecp = 0.000000000000000E+000
T = 224.735097215057
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.307186 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.880218 s ] [ CPU TIME: 626.541592 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.307186 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.883375 s ] [ CPU TIME: 626.753908 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.307186 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.886871 s ] [ CPU TIME: 626.991770 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.307590 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.912350 s ] [ CPU TIME: 628.756396 s ] <<<<< ..
* Energy of state 1 -224.8588479611232
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.307762 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.963307 s ] [ CPU TIME: 632.319097 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.307762 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.963689 s ] [ CPU TIME: 632.346285 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8588479611232
.. >>>>> [ RES MEM : 1.311283 GB ] [ VIRT MEM : 7.808491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.970573 s ] [ CPU TIME: 632.833348 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.311283 GB ] [ VIRT MEM : 7.808491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.970960 s ] [ CPU TIME: 632.861126 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4436166398227215E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -225.7695211458 0.00 2.4120432791 0.4030961656 0.2914
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.314957 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.282447 s ] [ CPU TIME: 647.715179 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.314957 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.282829 s ] [ CPU TIME: 647.742393 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 0.3492931521420727E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.85884796
# PT2 -0.91067318 0.00000000
# rPT2 -0.64904545 0.00000000
#
# E+PT2 -225.76952115 0.00000000
# E+rPT2 -225.50789341 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.858847961123
Variance = 2.41204327911928
PT norm = 0.634898547496820
PT2 = -0.910673184665281
rPT2 = -0.649045451754225
E+PT2 = -225.769521145788 +/- 0.000000000000000E+000
E+rPT2 = -225.507893412877 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.940097402876
Vee = 239.792138224493
Vecp = 0.000000000000000E+000
T = 224.784761496196
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6623 -226.08832153
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.314976 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.324272 s ] [ CPU TIME: 650.584289 s ] <<<<< ..
* Energy of state 1 -224.8719506438153
* S^2 of state 1 0.2877022601510184E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.373968 s ] [ CPU TIME: 654.053567 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.374337 s ] [ CPU TIME: 654.080159 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8719506438153
.. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.378672 s ] [ CPU TIME: 654.386235 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.379039 s ] [ CPU TIME: 654.412499 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4490318521857261E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -225.7501111883 0.00 2.3832604839 0.3698755364 0.2968
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.315434 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.693331 s ] [ CPU TIME: 670.100452 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.315434 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.693706 s ] [ CPU TIME: 670.127446 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 0.5400160059569870E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.87195064
# PT2 -0.87816054 0.00000000
# rPT2 -0.64105134 0.00000000
#
# E+PT2 -225.75011119 0.00000000
# E+rPT2 -225.51300198 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.877022601510184E-003
E = -224.871950643815
Variance = 2.38326048390421
PT norm = 0.608173936008347
PT2 = -0.878160544451016
rPT2 = -0.641051337213623
E+PT2 = -225.750111188266 +/- 0.000000000000000E+000
E+rPT2 = -225.513001981029 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.973991313152
Vee = 239.786573701369
Vecp = 0.000000000000000E+000
T = 224.811117246904
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6490 -225.92266016
-0.6623 -226.03140516
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.315475 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.735854 s ] [ CPU TIME: 673.062634 s ] <<<<< ..
* Energy of state 1 -224.8876879016392
* S^2 of state 1 0.6318957166565888E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.786496 s ] [ CPU TIME: 676.587896 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.786873 s ] [ CPU TIME: 676.615488 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8876879016392
.. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.791214 s ] [ CPU TIME: 676.922456 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.791594 s ] [ CPU TIME: 676.949425 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4598622769117355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -225.7320203587 0.00 2.3450927106 0.3432555676 0.3258
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.315750 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.133941 s ] [ CPU TIME: 694.275461 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.315750 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.134264 s ] [ CPU TIME: 694.296762 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 0.7685557899979600E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.88768790
# PT2 -0.84433246 0.00000000
# rPT2 -0.62857172 0.00000000
#
# E+PT2 -225.73202036 0.00000000
# E+rPT2 -225.51625962 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 6.318957166565888E-003
E = -224.887687901639
Variance = 2.34509271062336
PT norm = 0.585880164908812
PT2 = -0.844332457105492
rPT2 = -0.628571715949005
E+PT2 = -225.732020358745 +/- 0.000000000000000E+000
E+rPT2 = -225.516259617588 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.007826700614
Vee = 239.774857391370
Vecp = 0.000000000000000E+000
T = 224.840931686541
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6411 -225.68033977
-0.6490 -225.76545605
-0.6623 -225.89806179
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.316097 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.193666 s ] [ CPU TIME: 698.177766 s ] <<<<< ..
* Energy of state 1 -224.9031219116346
* S^2 of state 1 0.9692747649463870E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.246259 s ] [ CPU TIME: 701.858631 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.246644 s ] [ CPU TIME: 701.886548 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9031219116346
.. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.250989 s ] [ CPU TIME: 702.198125 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.251367 s ] [ CPU TIME: 702.225663 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4815231263637543E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -225.7146121318 0.00 2.3010977970 0.3213774223 0.3886
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.316494 GB ] [ VIRT MEM : 7.810902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.657918 s ] [ CPU TIME: 724.804845 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.316494 GB ] [ VIRT MEM : 7.810902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.658301 s ] [ CPU TIME: 724.829686 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 0.9937853482597088E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.90312191
# PT2 -0.81149022 0.00000000
# rPT2 -0.61412448 0.00000000
#
# E+PT2 -225.71461213 0.00000000
# E+rPT2 -225.51724639 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 9.692747649463870E-003
E = -224.903121911635
Variance = 2.30109779702763
PT norm = 0.566901598391753
PT2 = -0.811490220136680
rPT2 = -0.614124478341167
E+PT2 = -225.714612131771 +/- 0.000000000000000E+000
E+rPT2 = -225.517246389976 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.027551280961
Vee = 239.754975883635
Vecp = 0.000000000000000E+000
T = 224.865103764628
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6286 -225.55919220
-0.6411 -225.61301595
-0.6490 -225.67414994
-0.6623 -225.78213968
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.317150 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.703388 s ] [ CPU TIME: 727.831629 s ] <<<<< ..
* Energy of state 1 -224.9215026888852
* S^2 of state 1 0.9538293509899544E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.760114 s ] [ CPU TIME: 731.789410 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.760499 s ] [ CPU TIME: 731.816734 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9215026888852
.. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.765252 s ] [ CPU TIME: 732.153467 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.765646 s ] [ CPU TIME: 732.181602 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5248448252677918E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
77 -225.6989964750 0.00 2.2535440350 0.2996152951 0.6648
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.317776 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.447955 s ] [ CPU TIME: 775.240994 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.317776 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.448331 s ] [ CPU TIME: 775.267366 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 0.1258716889215296
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.92150269
# PT2 -0.77749379 0.00000000
# rPT2 -0.59824918 0.00000000
#
# E+PT2 -225.69899648 0.00000000
# E+rPT2 -225.51975187 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 9.538293509899544E-003
E = -224.921502688885
Variance = 2.25354403503053
PT norm = 0.547371258899623
PT2 = -0.777493786120472
rPT2 = -0.598249181177095
E+PT2 = -225.698996475006 +/- 0.000000000000000E+000
E+rPT2 = -225.519751870062 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.038198486809
Vee = 239.729866029814
Vecp = 0.000000000000000E+000
T = 224.882480047046
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6141 -225.61416909
-0.6286 -225.58885656
-0.6411 -225.60809717
-0.6490 -225.64528457
-0.6623 -225.72097699
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.318748 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.499256 s ] [ CPU TIME: 778.747155 s ] <<<<< ..
* Energy of state 1 -224.9458093479920
* S^2 of state 1 0.1779208651099716E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 57
* Number of unique alpha determinants 57
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.552981 s ] [ CPU TIME: 782.425145 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.553354 s ] [ CPU TIME: 782.452114 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9458093479920
.. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.557783 s ] [ CPU TIME: 782.765048 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.558156 s ] [ CPU TIME: 782.791741 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6114882230758667E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
140 -225.6742785538 0.585E-02 2.1720727239 0.2709880357 1.0102
154 -225.6805699868 0.00 2.1909564943 0.2728535354 1.0267
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.319378 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.602310 s ] [ CPU TIME: 850.899445 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.319378 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.602694 s ] [ CPU TIME: 850.924741 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 0.1606099481231850
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.94580935
# PT2 -0.73476064 0.00000000
# rPT2 -0.57725466 0.00000000
#
# E+PT2 -225.68056999 0.00000000
# E+rPT2 -225.52306401 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.779208651099716E-002
E = -224.945809347992
Variance = 2.19095649430931
PT norm = 0.522353841184184
PT2 = -0.734760638816985
rPT2 = -0.577254663150350
E+PT2 = -225.680569986809 +/- 0.000000000000000E+000
E+rPT2 = -225.523064011142 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.055704001296
Vee = 239.699371177740
Vecp = 0.000000000000000E+000
T = 224.906173754501
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5982 -225.61413297
-0.6141 -225.61414735
-0.6286 -225.60155526
-0.6411 -225.60912840
-0.6490 -225.63146651
-0.6623 -225.68243378
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.326771 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.699256 s ] [ CPU TIME: 857.516727 s ] <<<<< ..
* Energy of state 1 -224.9753569165813
* S^2 of state 1 0.1983171532124476E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 116
* Number of unique alpha determinants 116
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.753745 s ] [ CPU TIME: 861.236404 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.754115 s ] [ CPU TIME: 861.263333 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9753569165813
.. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.758785 s ] [ CPU TIME: 861.598144 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.759152 s ] [ CPU TIME: 861.624815 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7847750186920166E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
141 -225.6544776112 0.538E-02 2.0782081605 0.2446708791 1.0125
313 -225.6638963090 0.00 2.1139035607 0.2470513413 1.6607
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.326962 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.438065 s ] [ CPU TIME: 976.319810 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.326962 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.438469 s ] [ CPU TIME: 976.348514 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 0.2022732152096855
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.97535692
# PT2 -0.68853939 0.00000000
# rPT2 -0.55213396 0.00000000
#
# E+PT2 -225.66389631 0.00000000
# E+rPT2 -225.52749087 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.983171532124476E-002
E = -224.975356916581
Variance = 2.11390356067851
PT norm = 0.497042595091844
PT2 = -0.688539392449112
rPT2 = -0.552133957621715
E+PT2 = -225.663896309030 +/- 0.000000000000000E+000
E+rPT2 = -225.527490874203 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.054044596129
Vee = 239.651366026065
Vecp = 0.000000000000000E+000
T = 224.922971932419
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5773 -225.62478995
-0.5982 -225.62023584
-0.6141 -225.61843655
-0.6286 -225.61040070
-0.6411 -225.61316919
-0.6490 -225.62665064
-0.6623 -225.66058484
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.624631 s ] [ CPU TIME: 989.588856 s ] <<<<< ..
* Energy of state 1 -225.0122901101165
* S^2 of state 1 0.3027728901732866E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 186
* Number of unique alpha determinants 185
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.690849 s ] [ CPU TIME: 993.897218 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.691224 s ] [ CPU TIME: 993.924228 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0122901101165
.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.696136 s ] [ CPU TIME: 994.271409 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.696517 s ] [ CPU TIME: 994.297963 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1131348609924316E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5237732658 0.127 1.9834484283 0.1595114251 1.0850
385 -225.6416446443 0.522E-02 2.0166093872 0.2156434694 2.1471
628 -225.6438197901 0.00 2.0130376973 0.2170815501 3.0721
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.337646 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.786305 s ] [ CPU TIME: 1207.837242 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.337646 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.786697 s ] [ CPU TIME: 1207.864232 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 0.2542796999497264
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.01229011
# PT2 -0.63152968 0.00000000
# rPT2 -0.51888855 0.00000000
#
# E+PT2 -225.64381979 0.00000000
# E+rPT2 -225.53117866 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.027728901732866E-002
E = -225.012290110117
Variance = 2.01303769731085
PT norm = 0.465920111240351
PT2 = -0.631529679979264
rPT2 = -0.518888549373749
E+PT2 = -225.643819790096 +/- 0.000000000000000E+000
E+rPT2 = -225.531178659490 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.054431331042
Vee = 239.589850225820
Vecp = 0.000000000000000E+000
T = 224.947941274042
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5521 -225.58873697
-0.5773 -225.60282027
-0.5982 -225.60718760
-0.6141 -225.60910457
-0.6286 -225.60620487
-0.6411 -225.60852839
-0.6490 -225.61759484
=========== ===================
* Number of unique alpha determinants 317
* Number of unique beta determinants 316
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.835744 s ] [ CPU TIME: 1211.231256 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.836666 s ] [ CPU TIME: 1211.295711 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.837720 s ] [ CPU TIME: 1211.369164 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.838473 s ] [ CPU TIME: 1211.422561 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.838827 s ] [ CPU TIME: 1211.447350 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) 0.2758584916591644E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0123579147 0.030328 0.211E-01
2 -225.0574383577 0.037418 0.192E-02
3 -225.0580994596 0.036093 0.770E-04
4 -225.0581732164 0.036504 0.113E-05
5 -225.0581751394 0.036514 0.198E-07
6 -225.0581751739 0.036507 0.420E-09
7 -225.0581751747 0.036506 0.870E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.338528 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.866308 s ] [ CPU TIME: 1213.390443 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.338528 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.866709 s ] [ CPU TIME: 1213.418708 s ] <<<<< ..
* Energy of state 1 -225.0581751746660
* S^2 of state 1 0.3650624841573746E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.947062 s ] [ CPU TIME: 1218.233707 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.947442 s ] [ CPU TIME: 1218.260980 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0581751746660
.. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.958108 s ] [ CPU TIME: 1219.015957 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.958494 s ] [ CPU TIME: 1219.043005 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1824674606323242E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.6230709396 0.357E-03 1.8883295097 0.1841224382 1.6740
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.337025 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.089570 s ] [ CPU TIME: 1364.816669 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.337025 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.089947 s ] [ CPU TIME: 1364.842143 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3183388904747682
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.05817517
# PT2 -0.56498456 0.00018318
# rPT2 -0.47712260 0.00015469
#
# E+PT2 -225.62315973 0.00018318
# E+rPT2 -225.53529777 0.00015469
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.650624841573746E-002
E = -225.058175174666
Variance = 1.88848861922440
PT norm = 0.429126607369567
PT2 = -0.564984555507015
rPT2 = -0.477122598330253
E+PT2 = -225.623159730173 +/- 1.831755172445752E-004
E+rPT2 = -225.535297772996 +/- 1.546895006002241E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.055846864494
Vee = 239.517744519183
Vecp = 0.000000000000000E+000
T = 224.975577449582
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5189 -225.58235338
-0.5521 -225.58491267
-0.5773 -225.59267123
-0.5982 -225.59718155
-0.6141 -225.59993388
-0.6286 -225.59949885
-0.6411 -225.60172992
=========== ===================
* Number of unique alpha determinants 539
* Number of unique beta determinants 541
.. >>>>> [ RES MEM : 1.337261 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.142030 s ] [ CPU TIME: 1368.419357 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) 0.5117855966091156E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0582462970 0.036484 0.226E-01
2 -225.1113376502 0.040596 0.180E-02
3 -225.1120632916 0.038902 0.714E-04
4 -225.1121402035 0.039173 0.117E-05
5 -225.1121422507 0.039186 0.304E-07
6 -225.1121423052 0.039181 0.759E-09
7 -225.1121423065 0.039181 0.157E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.340141 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.234512 s ] [ CPU TIME: 1374.980658 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.340141 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.234901 s ] [ CPU TIME: 1375.009465 s ] <<<<< ..
* Energy of state 1 -225.1121423065018
* S^2 of state 1 0.3918131344944004E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.340168 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.344361 s ] [ CPU TIME: 1381.019338 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.340168 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.344707 s ] [ CPU TIME: 1381.044412 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 77
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1121423065018
.. >>>>> [ RES MEM : 1.340199 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.353092 s ] [ CPU TIME: 1381.644709 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.340199 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.353467 s ] [ CPU TIME: 1381.672028 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 77
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3211016654968261E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.6041531868 0.102E-02 1.7339620994 0.1513963728 3.0108
13 -225.6046857019 0.175E-03 1.7378848623 0.1514472491 4.2657
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.351688 GB ] [ VIRT MEM : 7.973389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.053092 s ] [ CPU TIME: 1706.827636 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.351688 GB ] [ VIRT MEM : 7.973389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.053471 s ] [ CPU TIME: 1706.853505 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 77
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3928767351940805
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.11214231
# PT2 -0.49249221 0.00014671
# rPT2 -0.42772442 0.00012742
#
# E+PT2 -225.60463452 0.00014671
# E+rPT2 -225.53986672 0.00012742
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.918131344944004E-002
E = -225.112142306502
Variance = 1.73790157284909
PT norm = 0.389132532057683
PT2 = -0.492492212395908
rPT2 = -0.427724415904689
E+PT2 = -225.604634518898 +/- 1.467123127688281E-004
E+rPT2 = -225.539866722407 +/- 1.274181331310617E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.048963054720
Vee = 239.429906148270
Vecp = 0.000000000000000E+000
T = 225.002564878884
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4771 -225.57942792
-0.5189 -225.58063546
-0.5521 -225.58238755
-0.5773 -225.58708781
-0.5982 -225.59058893
-0.6141 -225.59308694
-0.6286 -225.59356544
=========== ===================
* Number of unique alpha determinants 971
* Number of unique beta determinants 975
.. >>>>> [ RES MEM : 1.352036 GB ] [ VIRT MEM : 7.973389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.110830 s ] [ CPU TIME: 1710.745010 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) 0.9795039892196655E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.1122172070 0.039198 0.233E-01
2 -225.1708873922 0.038520 0.174E-02
3 -225.1716968468 0.036755 0.705E-04
4 -225.1717843904 0.036899 0.134E-05
5 -225.1717868994 0.036881 0.463E-07
6 -225.1717869858 0.036870 0.109E-08
7 -225.1717869880 0.036871 0.262E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.358875 GB ] [ VIRT MEM : 7.977989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.176974 s ] [ CPU TIME: 1715.414459 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.357697 GB ] [ VIRT MEM : 7.975689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.177568 s ] [ CPU TIME: 1715.456999 s ] <<<<< ..
* Energy of state 1 -225.1717869879877
* S^2 of state 1 0.3687062593118198E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.357697 GB ] [ VIRT MEM : 7.975689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.366093 s ] [ CPU TIME: 1725.173839 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.357697 GB ] [ VIRT MEM : 7.975689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.366481 s ] [ CPU TIME: 1725.201487 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1717869879877
.. >>>>> [ RES MEM : 1.357807 GB ] [ VIRT MEM : 7.975170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.374365 s ] [ CPU TIME: 1725.758960 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.357807 GB ] [ VIRT MEM : 7.975170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.374776 s ] [ CPU TIME: 1725.788147 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5983653068542481E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5920007382 0.194E-02 1.5793443664 0.1208796441 5.6211
17 -225.5916452057 0.446E-03 1.5757897251 0.1208756811 6.6743
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.409225 GB ] [ VIRT MEM : 8.036076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.602748 s ] [ CPU TIME: 2232.669387 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.409225 GB ] [ VIRT MEM : 8.036076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.603139 s ] [ CPU TIME: 2232.698182 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4731435043787413
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.17178699
# PT2 -0.41991229 0.00041563
# rPT2 -0.37462308 0.00037080
#
# E+PT2 -225.59169928 0.00041563
# E+rPT2 -225.54641006 0.00037080
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.687062593118198E-002
E = -225.171786987988
Variance = 1.57588892197083
PT norm = 0.347696366633291
PT2 = -0.419912294290455
rPT2 = -0.374623075474212
E+PT2 = -225.591699282278 +/- 4.156279060327905E-004
E+rPT2 = -225.546410063462 +/- 3.708007756096085E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.063580501876
Vee = 239.349570921926
Vecp = 0.000000000000000E+000
T = 225.037872870898
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4277 -225.59257249
-0.4771 -225.58684074
-0.5189 -225.58517393
-0.5521 -225.58514079
-0.5773 -225.58747992
-0.5982 -225.58959098
-0.6141 -225.59128300
=========== ===================
* Number of unique alpha determinants 1708
* Number of unique beta determinants 1706
.. >>>>> [ RES MEM : 1.410255 GB ] [ VIRT MEM : 8.036076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.672231 s ] [ CPU TIME: 2237.571850 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) 0.1875059679150581E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.1717941328 0.036864 0.228E-01
2 -225.2342756770 0.034633 0.150E-02
3 -225.2351179630 0.033211 0.753E-04
4 -225.2352152659 0.033261 0.175E-05
5 -225.2352183468 0.033245 0.747E-07
6 -225.2352184808 0.033234 0.212E-08
7 -225.2352184851 0.033233 0.572E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.421028 GB ] [ VIRT MEM : 8.045254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.818779 s ] [ CPU TIME: 2248.056616 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.417431 GB ] [ VIRT MEM : 8.036758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.819718 s ] [ CPU TIME: 2248.124525 s ] <<<<< ..
* Energy of state 1 -225.2352184851179
* S^2 of state 1 0.3323332308409045E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.421600 GB ] [ VIRT MEM : 8.036758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.103929 s ] [ CPU TIME: 2261.204135 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.421600 GB ] [ VIRT MEM : 8.036758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.104333 s ] [ CPU TIME: 2261.233555 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.2352184851179
.. >>>>> [ RES MEM : 1.414547 GB ] [ VIRT MEM : 8.024357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.114559 s ] [ CPU TIME: 2261.966859 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.414547 GB ] [ VIRT MEM : 8.024357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.114959 s ] [ CPU TIME: 2261.996035 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10608
* Number of fragmented tasks 368
* Number of threads for PT2 72
* Memory (Gb) 0.1153252899646759
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5833870990 0.215E-02 1.4027214044 0.0930872442 5.6454
9 -225.5848348586 0.777E-03 1.4089856867 0.0934107627 6.9953
13 -225.5848406343 0.587E-03 1.4083513726 0.0934371007 8.0055
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.546993 GB ] [ VIRT MEM : 8.157558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.480474 s ] [ CPU TIME: 2924.137358 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.546993 GB ] [ VIRT MEM : 8.157558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.480890 s ] [ CPU TIME: 2924.167226 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 0.5557751733129923
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.23521849
# PT2 -0.34946205 0.00056604
# rPT2 -0.31960500 0.00051768
#
# E+PT2 -225.58468054 0.00056604
# E+rPT2 -225.55482349 0.00051768
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.323332308409045E-002
E = -225.235218485118
Variance = 1.40721766303001
PT norm = 0.305644560962957
PT2 = -0.349462053557084
rPT2 = -0.319605002429406
E+PT2 = -225.584680538675 +/- 5.660440229206050E-004
E+rPT2 = -225.554823487547 +/- 5.176828198634146E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.081282046170
Vee = 239.266926273583
Vecp = 0.000000000000000E+000
T = 225.074787566405
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3746 -225.60369784
-0.4277 -225.59880155
-0.4771 -225.59375234
-0.5189 -225.59112193
-0.5521 -225.59003402
-0.5773 -225.59086764
-0.5982 -225.59188805
=========== ===================
* Number of unique alpha determinants 3075
* Number of unique beta determinants 3075
.. >>>>> [ RES MEM : 1.549122 GB ] [ VIRT MEM : 8.153652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.584174 s ] [ CPU TIME: 2931.432293 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) 0.3636924922466278E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2352189633 0.033235 0.209E-01
2 -225.2978217642 0.028450 0.120E-02
3 -225.2986629235 0.027383 0.881E-04
4 -225.2987747734 0.027522 0.203E-05
5 -225.2987785787 0.027520 0.107E-06
6 -225.2987787765 0.027510 0.358E-08
7 -225.2987787844 0.027510 0.125E-09
8 -225.2987787847 0.027510 0.437E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.569885 GB ] [ VIRT MEM : 8.177444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.016206 s ] [ CPU TIME: 2962.425357 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.561775 GB ] [ VIRT MEM : 8.163574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.017731 s ] [ CPU TIME: 2962.535299 s ] <<<<< ..
* Energy of state 1 -225.2987787846953
* S^2 of state 1 0.2751005865502315E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.566193 GB ] [ VIRT MEM : 8.163574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.424008 s ] [ CPU TIME: 2980.521718 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.566193 GB ] [ VIRT MEM : 8.163574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.424443 s ] [ CPU TIME: 2980.553427 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.2987787846953
.. >>>>> [ RES MEM : 1.555923 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.439392 s ] [ CPU TIME: 2981.626075 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.555923 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.439830 s ] [ CPU TIME: 2981.657739 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21402
* Number of fragmented tasks 461
* Number of threads for PT2 72
* Memory (Gb) 0.2262656152248383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5814647526 0.738E-03 1.2284890134 0.0697452663 7.4129
8 -225.5811371919 0.358E-03 1.2277264913 0.0696233882 9.1256
11 -225.5810677581 0.386E-03 1.2260103449 0.0696706756 10.5474
12 -225.5811624449 0.517E-03 1.2266806882 0.0696711100 11.7972
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.771362 GB ] [ VIRT MEM : 8.339222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.316567 s ] [ CPU TIME: 3825.420813 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.771362 GB ] [ VIRT MEM : 8.339222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.316994 s ] [ CPU TIME: 3825.451808 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 0.6370823141249975
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.29877878
# PT2 -0.28238366 0.00051718
# rPT2 -0.26399111 0.00048349
#
# E+PT2 -225.58116244 0.00051718
# E+rPT2 -225.56276989 0.00048349
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.751005865502315E-002
E = -225.298778784695
Variance = 1.22668068820795
PT norm = 0.263952855728895
PT2 = -0.282383660186533
rPT2 = -0.263991106737481
E+PT2 = -225.581162444882 +/- 5.171781490700591E-004
E+rPT2 = -225.562769891433 +/- 4.834926775269483E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.098954071562
Vee = 239.186730052815
Vecp = 0.000000000000000E+000
T = 225.109095512987
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3196 -225.60049032
-0.3746 -225.60189752
-0.4277 -225.59990801
-0.4771 -225.59667228
-0.5189 -225.59446645
-0.5521 -225.59326707
-0.5773 -225.59346448
=========== ===================
* Number of unique alpha determinants 5482
* Number of unique beta determinants 5476
.. >>>>> [ RES MEM : 1.773453 GB ] [ VIRT MEM : 8.339222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.524021 s ] [ CPU TIME: 3840.133326 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) 0.7064054533839226E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2987797026 0.027512 0.177E-01
2 -225.3570841149 0.020558 0.875E-03
3 -225.3578728812 0.019785 0.967E-04
4 -225.3579893677 0.019855 0.220E-05
5 -225.3579939359 0.019847 0.138E-06
6 -225.3579942008 0.019841 0.564E-08
7 -225.3579942137 0.019841 0.219E-09
8 -225.3579942142 0.019841 0.906E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.810123 GB ] [ VIRT MEM : 8.390503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.730707 s ] [ CPU TIME: 3926.790607 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.793831 GB ] [ VIRT MEM : 8.362663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.733222 s ] [ CPU TIME: 3926.971710 s ] <<<<< ..
* Energy of state 1 -225.3579942141869
* S^2 of state 1 0.1984080262103268E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.778133 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.389983 s ] [ CPU TIME: 3955.156394 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.778133 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.390461 s ] [ CPU TIME: 3955.191210 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.3579942141869
.. >>>>> [ RES MEM : 1.778564 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.404852 s ] [ CPU TIME: 3956.223996 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.778564 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.405319 s ] [ CPU TIME: 3956.257956 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53078
* Number of fragmented tasks 10354
* Number of threads for PT2 72
* Memory (Gb) 0.4481462657451630
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5807415700 0.811E-03 1.0446099098 0.0506692251 8.9348
6 -225.5809306883 0.585E-03 1.0465533447 0.0506678642 10.0880
7 -225.5808025904 0.508E-03 1.0463325122 0.0506159797 11.2835
8 -225.5811024795 0.516E-03 1.0479904015 0.0506651309 12.7946
10 -225.5818411040 0.602E-03 1.0531905885 0.0507894857 13.9966
12 -225.5817183282 0.504E-03 1.0521274020 0.0507698277 15.1900
14 -225.5818517271 0.569E-03 1.0530041688 0.0507885422 17.2536
15 -225.5818344262 0.529E-03 1.0528931543 0.0507866974 18.4650
18 -225.5826036899 0.573E-03 1.0567696660 0.0509448818 20.3099
20 -225.5823427568 0.604E-03 1.0559862261 0.0508730786 21.4110
22 -225.5824767152 0.568E-03 1.0561235596 0.0509219522 22.6981
24 -225.5825457646 0.538E-03 1.0564011639 0.0509350101 23.9659
27 -225.5823667574 0.509E-03 1.0548360793 0.0509214680 26.2881
29 -225.5826244118 0.459E-03 1.0561863739 0.0509686971 27.9781
30 -225.5826027004 0.444E-03 1.0556977606 0.0509774468 29.0149
32 -225.5825105340 0.413E-03 1.0548604079 0.0509732061 30.5059
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.084549 GB ] [ VIRT MEM : 8.602356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.308684 s ] [ CPU TIME: 6227.707784 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.084549 GB ] [ VIRT MEM : 8.602356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.309163 s ] [ CPU TIME: 6227.742550 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 0.7097917733254006
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.35799421
# PT2 -0.22458296 0.00040615
# rPT2 -0.21368760 0.00038644
#
# E+PT2 -225.58257717 0.00040615
# E+rPT2 -225.57168182 0.00038644
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.984080262103268E-002
E = -225.357994214187
Variance = 1.05516061789846
PT norm = 0.225803703400961
PT2 = -0.224582958428343
rPT2 = -0.213687601899420
E+PT2 = -225.582577172615 +/- 4.061467973326966E-004
E+rPT2 = -225.571681816086 +/- 3.864431021325471E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.126064134070
Vee = 239.117754124942
Vecp = 0.000000000000000E+000
T = 225.145966073878
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2640 -225.60953937
-0.3196 -225.60531571
-0.3746 -225.60445613
-0.4277 -225.60259055
-0.4771 -225.59996309
-0.5189 -225.59796273
-0.5521 -225.59670719
=========== ===================
* Number of unique alpha determinants 10292
* Number of unique beta determinants 10285
.. >>>>> [ RES MEM : 2.088165 GB ] [ VIRT MEM : 8.602356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.829722 s ] [ CPU TIME: 6265.053532 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) 0.1391713209450245
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.3579947782 0.019842 0.136E-01
2 -225.4071149185 0.012211 0.549E-03
3 -225.4078510458 0.011769 0.103E-03
4 -225.4079542158 0.011836 0.253E-05
5 -225.4079597601 0.011836 0.174E-06
6 -225.4079601109 0.011834 0.729E-08
7 -225.4079601294 0.011834 0.275E-09
8 -225.4079601302 0.011834 0.137E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.158264 GB ] [ VIRT MEM : 8.704906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.642229 s ] [ CPU TIME: 6538.866471 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.125290 GB ] [ VIRT MEM : 8.649235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.646940 s ] [ CPU TIME: 6539.205351 s ] <<<<< ..
* Energy of state 1 -225.4079601302093
* S^2 of state 1 0.1183390080009971E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.092876 GB ] [ VIRT MEM : 8.612122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.784626 s ] [ CPU TIME: 6585.159053 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.092876 GB ] [ VIRT MEM : 8.612122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.785210 s ] [ CPU TIME: 6585.201451 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.4079601302093
.. >>>>> [ RES MEM : 2.102699 GB ] [ VIRT MEM : 8.621910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.814826 s ] [ CPU TIME: 6587.327793 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.102699 GB ] [ VIRT MEM : 8.621910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.815396 s ] [ CPU TIME: 6587.369192 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 116700
* Number of fragmented tasks 15251
* Number of threads for PT2 72
* Memory (Gb) 0.8919075667858124
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5849962626 0.134E-02 0.8972709747 0.0371299504 11.4441
4 -225.5854321808 0.102E-02 0.8986758707 0.0372476820 13.3863
5 -225.5843503053 0.128E-02 0.8947566954 0.0369658743 15.3441
6 -225.5843632328 0.101E-02 0.8956933749 0.0369362847 17.2759
7 -225.5842464805 0.855E-03 0.8957702335 0.0368898957 19.2971
9 -225.5841783695 0.708E-03 0.8941182532 0.0369007524 21.6851
10 -225.5843743582 0.602E-03 0.8952960574 0.0369378730 23.1861
12 -225.5842228577 0.726E-03 0.8935908051 0.0369303165 26.6714
15 -225.5845102376 0.616E-03 0.8940945038 0.0370193727 30.1754
18 -225.5846308406 0.627E-03 0.8941191043 0.0370607582 32.5404
19 -225.5849048093 0.654E-03 0.8954619009 0.0371168908 34.0947
20 -225.5847409713 0.642E-03 0.8944451638 0.0370877319 35.3393
22 -225.5849412857 0.646E-03 0.8968858465 0.0370873326 36.9575
24 -225.5853397473 0.675E-03 0.8991401962 0.0371550982 39.8331
25 -225.5855211885 0.673E-03 0.9003608266 0.0371825455 41.9427
28 -225.5853591814 0.616E-03 0.8997788496 0.0371428206 44.5271
29 -225.5854412443 0.599E-03 0.9000762995 0.0371622886 46.3361
30 -225.5855233228 0.597E-03 0.9003101909 0.0371844910 48.0540
32 -225.5855814452 0.563E-03 0.9008092814 0.0371882904 50.1321
34 -225.5854341307 0.540E-03 0.8998202068 0.0371655016 57.0734
41 -225.5852696678 0.470E-03 0.8980829013 0.0371562992 59.0371
42 -225.5853598806 0.468E-03 0.8985891976 0.0371733271 60.3501
44 -225.5852379655 0.466E-03 0.8978595556 0.0371505125 61.6371
45 -225.5852419148 0.455E-03 0.8977997629 0.0371535766 62.6683
47 -225.5852292841 0.427E-03 0.8979972828 0.0371424245 64.7391
50 -225.5852457753 0.403E-03 0.8981537544 0.0371450447 67.0031
52 -225.5853165477 0.387E-03 0.8984492783 0.0371612131 68.4081
54 -225.5853369264 0.378E-03 0.8987232338 0.0371604564 70.6107
58 -225.5854037402 0.356E-03 0.8993592860 0.0371657836 72.6171
61 -225.5854204981 0.340E-03 0.8994865147 0.0371679526 74.4272
62 -225.5853614801 0.340E-03 0.8991815778 0.0371561528 75.9350
67 -225.5852813337 0.320E-03 0.8985877610 0.0371454296 77.8525
68 -225.5852512882 0.317E-03 0.8983367006 0.0371423948 79.1068
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.820580 GB ] [ VIRT MEM : 9.227940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.630624 s ] [ CPU TIME: 12274.765112 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.820580 GB ] [ VIRT MEM : 9.227940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.631225 s ] [ CPU TIME: 12274.808944 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 0.7700530467324854
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.40796013
# PT2 -0.17733876 0.00031560
# rPT2 -0.17098616 0.00030429
#
# E+PT2 -225.58529889 0.00031560
# E+rPT2 -225.57894629 0.00030429
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.183390080009971E-002
E = -225.407960130209
Variance = 0.898528688631529
PT norm = 0.192750384281511
PT2 = -0.177338755751694
rPT2 = -0.170986156553694
E+PT2 = -225.585298885961 +/- 3.155996686990933E-004
E+rPT2 = -225.578946286763 +/- 3.042943102411032E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.121963213149
Vee = 239.040271733507
Vecp = 0.000000000000000E+000
T = 225.169381628369
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2137 -225.60803486
-0.2640 -225.60876075
-0.3196 -225.60662490
-0.3746 -225.60572627
-0.4277 -225.60421413
-0.4771 -225.60211907
-0.5189 -225.60040611
=========== ===================
* Number of unique beta determinants 20133
* Number of unique alpha determinants 20119
.. >>>>> [ RES MEM : 2.814541 GB ] [ VIRT MEM : 9.218262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.505138 s ] [ CPU TIME: 12408.810158 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) 0.2768857404589653
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4079603895 0.011834 0.882E-02
2 -225.4427400432 0.005945 0.288E-03
3 -225.4433934487 0.005757 0.541E-04
4 -225.4434482274 0.005790 0.388E-05
5 -225.4434544055 0.005791 0.416E-06
6 -225.4434551084 0.005790 0.188E-07
7 -225.4434551620 0.005791 0.105E-08
8 -225.4434551650 0.005791 0.605E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.953785 GB ] [ VIRT MEM : 9.422375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.297606 s ] [ CPU TIME: 13462.584255 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.887966 GB ] [ VIRT MEM : 9.311527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.306436 s ] [ CPU TIME: 13463.219240 s ] <<<<< ..
* Energy of state 1 -225.4434551649908
* S^2 of state 1 0.5790721777031290E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.818108 GB ] [ VIRT MEM : 9.237793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.469108 s ] [ CPU TIME: 13529.805807 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.818108 GB ] [ VIRT MEM : 9.237793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.469903 s ] [ CPU TIME: 13529.863169 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.4434551649908
.. >>>>> [ RES MEM : 2.829502 GB ] [ VIRT MEM : 9.252335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.525029 s ] [ CPU TIME: 13533.821754 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.829502 GB ] [ VIRT MEM : 9.252335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.525788 s ] [ CPU TIME: 13533.876576 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 234060
* Number of fragmented tasks 19953
* Number of threads for PT2 72
* Memory (Gb) 1.779430168867111
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5918417333 0.225E-02 0.7987844646 0.0291020590 21.7100
4 -225.5899080253 0.256E-02 0.7894863474 0.0286989709 26.9518
5 -225.5904310571 0.201E-02 0.7916880050 0.0288222677 28.4317
6 -225.5894314321 0.192E-02 0.7864678636 0.0286155833 32.3957
7 -225.5886134055 0.182E-02 0.7833178894 0.0284242453 35.6958
8 -225.5891898666 0.165E-02 0.7868406610 0.0285268882 38.0387
9 -225.5893846091 0.146E-02 0.7886216628 0.0285520668 42.1084
11 -225.5890735905 0.122E-02 0.7875085703 0.0284753596 44.6837
12 -225.5895048818 0.118E-02 0.7892222066 0.0285804305 48.9494
13 -225.5898655464 0.114E-02 0.7915517525 0.0286349958 60.3327
19 -225.5896540379 0.749E-03 0.7908492674 0.0285834277 62.3192
20 -225.5895372222 0.720E-03 0.7902493406 0.0285591157 65.3117
21 -225.5894223526 0.694E-03 0.7895061929 0.0285384154 67.0677
22 -225.5894935543 0.650E-03 0.7898301495 0.0285553772 69.4897
24 -225.5895945250 0.627E-03 0.7911943834 0.0285546631 71.7917
25 -225.5896544107 0.553E-03 0.7913240463 0.0285726304 75.9968
27 -225.5897174160 0.519E-03 0.7915389819 0.0285855080 79.7737
28 -225.5895747779 0.520E-03 0.7908258811 0.0285587986 81.1822
29 -225.5894662816 0.514E-03 0.7899577463 0.0285471322 84.9367
30 -225.5894124904 0.499E-03 0.7891681224 0.0285523389 87.7310
32 -225.5893870720 0.489E-03 0.7886655179 0.0285615755 90.8277
33 -225.5892760008 0.486E-03 0.7878807106 0.0285445559 93.1141
34 -225.5890014677 0.522E-03 0.7861915562 0.0284981552 104.8863
41 -225.5889272875 0.423E-03 0.7858147299 0.0284858291 106.8543
42 -225.5889806806 0.416E-03 0.7861559842 0.0284947911 108.5967
43 -225.5890083420 0.389E-03 0.7859473584 0.0285094624 111.4169
45 -225.5890454058 0.373E-03 0.7859201516 0.0285237395 115.4128
47 -225.5889484741 0.367E-03 0.7855888125 0.0284989841 117.1319
48 -225.5889753010 0.360E-03 0.7856513752 0.0285081037 120.5116
50 -225.5890104441 0.348E-03 0.7856437650 0.0285212354 123.1939
53 -225.5890931496 0.361E-03 0.7859014962 0.0285429308 124.2635
54 -225.5890842983 0.355E-03 0.7859543342 0.0285390326 130.9100
58 -225.5889594649 0.342E-03 0.7853006878 0.0285136701 132.7966
60 -225.5888580817 0.338E-03 0.7848175566 0.0284944053 135.1967
62 -225.5888549226 0.327E-03 0.7848132916 0.0284914912 137.8050
63 -225.5888548946 0.321E-03 0.7847804976 0.0284919400 139.1291
67 -225.5888328241 0.306E-03 0.7844653361 0.0284919969 142.4781
69 -225.5886594274 0.284E-03 0.7833359899 0.0284638833 145.5907
71 -225.5886536315 0.276E-03 0.7833645677 0.0284603235 148.1562
75 -225.5885085415 0.285E-03 0.7823237565 0.0284397731 150.9276
76 -225.5884836407 0.282E-03 0.7822514590 0.0284336437 152.2708
77 -225.5884719373 0.279E-03 0.7822322198 0.0284300911 154.5864
78 -225.5884118267 0.282E-03 0.7819035852 0.0284192357 155.8097
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.168682 GB ] [ VIRT MEM : 9.383904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.661876 s ] [ CPU TIME: 24890.235265 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.168682 GB ] [ VIRT MEM : 9.383904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.663312 s ] [ CPU TIME: 24890.337511 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 0.8118137356897602
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.44345516
# PT2 -0.14496964 0.00026388
# rPT2 -0.14096309 0.00025659
#
# E+PT2 -225.58842481 0.00026388
# E+rPT2 -225.58441826 0.00025659
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.790721777031290E-003
E = -225.443455164991
Variance = 0.782005793346901
PT norm = 0.168590237957780
PT2 = -0.144969640937763
rPT2 = -0.140963093678706
E+PT2 = -225.588424805929 +/- 2.638820090776648E-004
E+rPT2 = -225.584418258670 +/- 2.565890632350341E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.098309521050
Vee = 238.969647926615
Vecp = 0.000000000000000E+000
T = 225.180856708380
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1710 -225.61011004
-0.2137 -225.60897489
-0.2640 -225.60905289
-0.3196 -225.60752271
-0.3746 -225.60667900
-0.4277 -225.60540247
-0.4771 -225.60366526
=========== ===================
* Number of unique beta determinants 40833
* Number of unique alpha determinants 40951
.. >>>>> [ RES MEM : 3.249355 GB ] [ VIRT MEM : 9.468754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 360.406533 s ] [ CPU TIME: 25373.469317 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) 0.5556704998016357
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4434553637 0.005791 0.465E-02
2 -225.4626695577 0.002854 0.266E-03
3 -225.4632305600 0.002780 0.300E-04
4 -225.4632976751 0.002807 0.649E-05
5 -225.4633081449 0.002815 0.166E-05
6 -225.4633101329 0.002819 0.159E-06
7 -225.4633104681 0.002821 0.109E-07
8 -225.4633104956 0.002822 0.937E-09
9 -225.4633104979 0.002822 0.103E-09
10 -225.4633104981 0.002822 0.927E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.641666 GB ] [ VIRT MEM : 9.871944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 424.735833 s ] [ CPU TIME: 29931.118459 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.334122 GB ] [ VIRT MEM : 9.504257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 424.785583 s ] [ CPU TIME: 29934.692458 s ] <<<<< ..
* Energy of state 1 -225.4633104981314
* S^2 of state 1 0.2821536464935281E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.338127 GB ] [ VIRT MEM : 9.504257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.950820 s ] [ CPU TIME: 30032.873279 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.338127 GB ] [ VIRT MEM : 9.504257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.951994 s ] [ CPU TIME: 30032.958036 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.4633104981314
.. >>>>> [ RES MEM : 3.379215 GB ] [ VIRT MEM : 9.544304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.075169 s ] [ CPU TIME: 30041.804178 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.379215 GB ] [ VIRT MEM : 9.544304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.076325 s ] [ CPU TIME: 30041.887649 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 444216
* Number of fragmented tasks 23156
* Number of threads for PT2 72
* Memory (Gb) 3.554475373029709
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5919439179 0.145E-02 0.7260924818 0.0240679994 49.0069
4 -225.5913072402 0.145E-02 0.7190309839 0.0240431719 50.2631
5 -225.5908149132 0.121E-02 0.7133161409 0.0240270390 55.0729
6 -225.5904767809 0.111E-02 0.7143896270 0.0238689495 72.2661
7 -225.5900189611 0.105E-02 0.7106018629 0.0238208918 76.0539
8 -225.5892439056 0.134E-02 0.7061484761 0.0236814844 78.3226
9 -225.5891964203 0.118E-02 0.7056579537 0.0236795256 81.9371
10 -225.5896965911 0.117E-02 0.7086454336 0.0237587485 84.6101
11 -225.5893996535 0.110E-02 0.7065307519 0.0237227411 95.7602
13 -225.5907149897 0.122E-02 0.7144370578 0.0239609430 105.5011
15 -225.5910620201 0.110E-02 0.7160471646 0.0240385533 109.7451
18 -225.5905885621 0.980E-03 0.7123918471 0.0239783952 117.8981
19 -225.5904301128 0.940E-03 0.7114139334 0.0239504128 125.6138
21 -225.5904366060 0.937E-03 0.7118005149 0.0239424649 129.9984
23 -225.5903385830 0.822E-03 0.7113470018 0.0239195005 135.9211
25 -225.5905722774 0.775E-03 0.7128780146 0.0239540982 144.1011
27 -225.5906883210 0.741E-03 0.7136227303 0.0239742400 156.8381
28 -225.5907355005 0.716E-03 0.7137671732 0.0239864355 159.5556
29 -225.5906754295 0.707E-03 0.7133075573 0.0239797468 161.9051
30 -225.5908231149 0.699E-03 0.7141675315 0.0240073003 164.5912
31 -225.5908010519 0.676E-03 0.7142967846 0.0239943821 166.6764
32 -225.5906695031 0.668E-03 0.7131425079 0.0239803894 179.5922
35 -225.5905928045 0.578E-03 0.7129310071 0.0239603312 186.6446
36 -225.5906410442 0.564E-03 0.7133535528 0.0239652819 190.3091
39 -225.5908857388 0.545E-03 0.7144555974 0.0240174257 198.5641
41 -225.5908884347 0.529E-03 0.7141134640 0.0240259980 204.8611
42 -225.5908934565 0.485E-03 0.7139963315 0.0240297311 207.0194
43 -225.5909734802 0.480E-03 0.7146682758 0.0240378551 212.2441
44 -225.5910009473 0.470E-03 0.7148293265 0.0240424202 219.5101
46 -225.5908565450 0.477E-03 0.7149010107 0.0239885311 222.0751
48 -225.5908663991 0.460E-03 0.7149594382 0.0239891478 232.5971
51 -225.5909044171 0.446E-03 0.7147245692 0.0240101618 237.5470
52 -225.5908176932 0.446E-03 0.7142467747 0.0239937492 240.0456
54 -225.5908905515 0.409E-03 0.7147760362 0.0240041342 241.4511
55 -225.5908439483 0.404E-03 0.7145230055 0.0239950569 246.1157
58 -225.5908375478 0.387E-03 0.7143382718 0.0239971948 248.0144
60 -225.5908287808 0.375E-03 0.7140960696 0.0240007939 256.2181
62 -225.5909204851 0.380E-03 0.7145630687 0.0240195825 260.9611
63 -225.5909854194 0.379E-03 0.7149764065 0.0240311303 263.0731
65 -225.5909755512 0.368E-03 0.7151408373 0.0240220182 265.2401
67 -225.5909209613 0.374E-03 0.7146726756 0.0240157618 269.0916
69 -225.5909879093 0.367E-03 0.7149151709 0.0240324381 274.1492
72 -225.5909674430 0.355E-03 0.7149789652 0.0240227210 275.8065
74 -225.5909789037 0.350E-03 0.7148958065 0.0240300046 281.1441
75 -225.5909804714 0.345E-03 0.7148983883 0.0240306424 285.0811
76 -225.5909584896 0.341E-03 0.7147578497 0.0240272583 286.6492
77 -225.5909098954 0.340E-03 0.7144575065 0.0240194175 288.8169
78 -225.5909806224 0.343E-03 0.7150136582 0.0240281661 292.1841
79 -225.5909708912 0.338E-03 0.7147778378 0.0240321616 298.0211
80 -225.5910143865 0.336E-03 0.7150895190 0.0240382363 304.8139
82 -225.5909863063 0.331E-03 0.7149887188 0.0240319520 307.3583
83 -225.5910358353 0.331E-03 0.7153254673 0.0240396935 310.0471
85 -225.5910969210 0.328E-03 0.7157008138 0.0240494340 311.1441
87 -225.5910206848 0.325E-03 0.7150850541 0.0240396340 313.1321
89 -225.5910912175 0.311E-03 0.7156062399 0.0240485453 323.7011
92 -225.5910244118 0.306E-03 0.7149842035 0.0240424303 326.9573
93 -225.5909998849 0.304E-03 0.7149020068 0.0240365252 328.2056
95 -225.5910225776 0.299E-03 0.7150386867 0.0240407158 331.0101
96 -225.5910379635 0.296E-03 0.7151287901 0.0240434385 333.1701
97 -225.5909820212 0.296E-03 0.7149465646 0.0240280650 338.7821
103 -225.5908683032 0.287E-03 0.7141610294 0.0240108599 345.8380
104 -225.5908790651 0.284E-03 0.7143589636 0.0240090468 355.1152
106 -225.5908375801 0.283E-03 0.7140298842 0.0240041528 356.1420
109 -225.5907792288 0.267E-03 0.7136889591 0.0239940360 357.7606
111 -225.5907496684 0.264E-03 0.7134868930 0.0239895168 363.8211
113 -225.5907747947 0.260E-03 0.7136467255 0.0239933709 371.0341
115 -225.5907520274 0.255E-03 0.7135390575 0.0239890465 373.3571
119 -225.5906478473 0.253E-03 0.7128071254 0.0239735679 376.9294
120 -225.5906344192 0.252E-03 0.7127046083 0.0239722821 378.4481
121 -225.5906115262 0.251E-03 0.7125117289 0.0239698710 380.7290
123 -225.5906720646 0.249E-03 0.7128039111 0.0239823377 390.6411
125 -225.5906851000 0.247E-03 0.7129283334 0.0239833658 395.2162
126 -225.5907143592 0.247E-03 0.7131039102 0.0239884473 396.2464
129 -225.5906872843 0.245E-03 0.7128664657 0.0239852992 398.7516
131 -225.5906701419 0.245E-03 0.7127416435 0.0239831782 402.5451
133 -225.5907528548 0.239E-03 0.7133453748 0.0239937839 406.4626
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.077061 GB ] [ VIRT MEM : 9.788429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 836.818307 s ] [ CPU TIME: 59215.247321 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.077061 GB ] [ VIRT MEM : 9.788429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 836.820537 s ] [ CPU TIME: 59215.405249 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8345814088175231
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.46331050
# PT2 -0.12745040 0.00023760
# rPT2 -0.12446387 0.00023204
#
# E+PT2 -225.59076089 0.00023760
# E+rPT2 -225.58777437 0.00023204
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.821536464935281E-003
E = -225.463310498131
Variance = 0.713393179055780
PT norm = 0.154903627877382
PT2 = -0.127450395014666
rPT2 = -0.124463867836536
E+PT2 = -225.590760893146 +/- 2.376036779057344E-004
E+rPT2 = -225.587774365968 +/- 2.320359443447078E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.079946630836
Vee = 238.920297867903
Vecp = 0.000000000000000E+000
T = 225.191988543737
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1410 -225.61309156
-0.1710 -225.61118485
-0.2137 -225.60985961
-0.2640 -225.60960528
-0.3196 -225.60828158
-0.3746 -225.60746638
-0.4277 -225.60632749
=========== ===================
* Number of unique beta determinants 81053
* Number of unique alpha determinants 81176
.. >>>>> [ RES MEM : 3.895657 GB ] [ VIRT MEM : 9.600327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 856.959470 s ] [ CPU TIME: 60652.755415 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) 1.109071705490351
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4633106125 0.002821 0.189E-02
2 -225.4713591665 0.002171 0.205E-03
3 -225.4716968826 0.002181 0.391E-04
4 -225.4717804651 0.002218 0.133E-04
5 -225.4718044248 0.002219 0.200E-05
6 -225.4718086395 0.002230 0.216E-06
7 -225.4718092567 0.002229 0.331E-07
8 -225.4718093380 0.002227 0.446E-08
9 -225.4718093493 0.002226 0.536E-09
10 -225.4718093507 0.002226 0.631E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.498669 GB ] [ VIRT MEM : 10.322418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1051.367201 s ] [ CPU TIME: 74409.664477 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.883434 GB ] [ VIRT MEM : 9.588520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1051.443342 s ] [ CPU TIME: 74415.133576 s ] <<<<< ..
* Energy of state 1 -225.4718093506852
* S^2 of state 1 0.2225797798946368E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.881134 GB ] [ VIRT MEM : 9.582436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.320791 s ] [ CPU TIME: 74555.666150 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 3.881134 GB ] [ VIRT MEM : 9.582436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.322716 s ] [ CPU TIME: 74555.800955 s ] <<<<< ..
* Number of selectors 655352
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.4718093506852
.. >>>>> [ RES MEM : 3.958103 GB ] [ VIRT MEM : 9.660069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.639624 s ] [ CPU TIME: 74578.267860 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 3.958103 GB ] [ VIRT MEM : 9.660069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.641466 s ] [ CPU TIME: 74578.400704 s ] <<<<< ..
* Number of selectors 655352
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 881899
* Number of fragmented tasks 24973
* Number of threads for PT2 72
* Memory (Gb) 7.104602340757847
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5904857381 0.329E-02 0.6820026658 0.0217343895 100.8579
4 -225.5897262841 0.236E-02 0.6759951838 0.0216735871 125.4798
5 -225.5900842896 0.168E-02 0.6783263176 0.0217148808 128.7374
6 -225.5894009785 0.154E-02 0.6728190690 0.0216338086 142.5408
7 -225.5899355066 0.140E-02 0.6741124735 0.0217979930 155.3886
8 -225.5897208075 0.126E-02 0.6738675568 0.0217222992 157.4262
9 -225.5899606836 0.113E-02 0.6757642800 0.0217361454 172.5198
10 -225.5899836054 0.101E-02 0.6763420702 0.0217205695 176.8846
11 -225.5900245990 0.909E-03 0.6757093709 0.0217629538 179.6389
12 -225.5905258532 0.957E-03 0.6788253427 0.0218452706 186.6838
13 -225.5908295330 0.932E-03 0.6818876305 0.0218614161 204.3075
14 -225.5913313726 0.100E-02 0.6847827204 0.0219498051 219.2319
17 -225.5919143028 0.873E-03 0.6883073423 0.0220491311 237.0178
19 -225.5917452972 0.824E-03 0.6862863330 0.0220459140 247.9638
20 -225.5917985212 0.763E-03 0.6862458394 0.0220653266 249.4189
21 -225.5919291701 0.737E-03 0.6869955394 0.0220891862 269.9149
22 -225.5918929170 0.703E-03 0.6866575317 0.0220851024 271.0780
23 -225.5919387227 0.651E-03 0.6870579255 0.0220910170 273.8739
24 -225.5920360412 0.631E-03 0.6876880655 0.0221089810 279.2359
25 -225.5920306082 0.605E-03 0.6876547336 0.0221078488 295.3869
27 -225.5923240628 0.636E-03 0.6897873091 0.0221510837 304.4309
28 -225.5922787035 0.614E-03 0.6891223269 0.0221555213 329.6879
30 -225.5921862680 0.577E-03 0.6877372564 0.0221691011 340.0688
31 -225.5920295956 0.579E-03 0.6869825990 0.0221360007 343.7048
32 -225.5921462436 0.573E-03 0.6879872897 0.0221496102 348.3359
34 -225.5919414455 0.535E-03 0.6866875178 0.0221157484 381.6459
39 -225.5918223643 0.492E-03 0.6854931150 0.0221095625 387.7969
41 -225.5917894205 0.480E-03 0.6851909142 0.0221054554 411.8939
42 -225.5918607151 0.473E-03 0.6858625601 0.0221116390 419.1109
43 -225.5919012438 0.472E-03 0.6863190005 0.0221116620 427.3759
45 -225.5920673844 0.465E-03 0.6871516638 0.0221432531 446.8244
48 -225.5920363585 0.432E-03 0.6868544953 0.0221414733 458.3409
49 -225.5919965630 0.425E-03 0.6865223574 0.0221380526 459.7956
50 -225.5919244600 0.423E-03 0.6859799997 0.0221300330 462.8019
51 -225.5919545472 0.416E-03 0.6861815848 0.0221349714 471.2068
52 -225.5920005891 0.396E-03 0.6861018891 0.0221547194 476.1069
53 -225.5919197413 0.397E-03 0.6857859516 0.0221352884 492.3596
58 -225.5919369545 0.364E-03 0.6861290556 0.0221322271 506.9198
61 -225.5918306406 0.346E-03 0.6852441948 0.0221196762 509.7788
62 -225.5918828168 0.344E-03 0.6854589874 0.0221310213 514.8181
63 -225.5918650657 0.339E-03 0.6852594385 0.0221312164 534.3588
68 -225.5920392893 0.324E-03 0.6861286215 0.0221689054 538.8908
69 -225.5920553711 0.320E-03 0.6861776259 0.0221731126 540.6381
70 -225.5920779992 0.316E-03 0.6863833266 0.0221746426 561.1999
71 -225.5921039882 0.312E-03 0.6866148384 0.0221784234 562.8259
74 -225.5920408657 0.306E-03 0.6862465661 0.0221658402 568.6930
76 -225.5921042820 0.301E-03 0.6866785019 0.0221766290 587.6779
78 -225.5921139111 0.294E-03 0.6867283939 0.0221783403 604.2729
80 -225.5921311247 0.289E-03 0.6868851777 0.0221790745 612.5229
83 -225.5921267725 0.284E-03 0.6869540200 0.0221736580 616.9319
84 -225.5920669020 0.287E-03 0.6864652733 0.0221675123 621.0809
86 -225.5920923650 0.282E-03 0.6865866081 0.0221730437 622.8529
88 -225.5921224385 0.279E-03 0.6866706186 0.0221802552 625.3269
89 -225.5921181157 0.276E-03 0.6866153748 0.0221799994 635.5979
90 -225.5921664851 0.277E-03 0.6868571919 0.0221895639 640.4898
91 -225.5921690872 0.274E-03 0.6868017171 0.0221918003 660.4868
92 -225.5921917347 0.272E-03 0.6869548265 0.0221954485 670.7759
98 -225.5921628755 0.276E-03 0.6865645024 0.0221975438 684.6478
100 -225.5921563221 0.271E-03 0.6864993382 0.0221979945 694.3758
101 -225.5921949115 0.271E-03 0.6866959167 0.0222051017 699.6698
104 -225.5921596562 0.266E-03 0.6864436453 0.0222000744 704.2571
105 -225.5922602613 0.267E-03 0.6869434733 0.0222216615 716.0348
112 -225.5923244621 0.253E-03 0.6874000861 0.0222312718 718.8749
114 -225.5922406408 0.256E-03 0.6868106675 0.0222195902 740.5408
119 -225.5921405451 0.239E-03 0.6864653091 0.0221958739 748.1410
120 -225.5921135929 0.239E-03 0.6863258337 0.0221907783 756.9148
121 -225.5921011585 0.237E-03 0.6862453497 0.0221886812 762.9808
123 -225.5920711539 0.236E-03 0.6860771522 0.0221826312 772.1058
124 -225.5920705169 0.234E-03 0.6860344775 0.0221835584 774.4750
125 -225.5920709971 0.232E-03 0.6860459079 0.0221837263 776.3843
126 -225.5921231951 0.236E-03 0.6863651948 0.0221926510 785.6721
127 -225.5922253708 0.233E-03 0.6869100298 0.0222116911 791.8089
131 -225.5922813372 0.231E-03 0.6873687057 0.0222177615 794.0733
133 -225.5922918207 0.229E-03 0.6874172805 0.0222201158 807.1521
134 -225.5922522934 0.231E-03 0.6871326752 0.0222145556 808.6025
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.170406 GB ] [ VIRT MEM : 9.737690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1870.816623 s ] [ CPU TIME: 132593.066176 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 4.170406 GB ] [ VIRT MEM : 9.737690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1870.818499 s ] [ CPU TIME: 132593.200593 s ] <<<<< ..
* Number of selectors 655352
* 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 0.8437903795324442
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47180935
# PT2 -0.12044294 0.00023089
# rPT2 -0.11782550 0.00022587
#
# E+PT2 -225.59225229 0.00023089
# E+rPT2 -225.58963485 0.00022587
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.225797798946368E-003
E = -225.471809350685
Variance = 0.687132675175622
PT norm = 0.149045481747885
PT2 = -0.120442942739361
rPT2 = -0.117825501579944
E+PT2 = -225.592252293425 +/- 2.308861571434843E-004
E+rPT2 = -225.589634852265 +/- 2.258685868558282E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.073981548762
Vee = 238.896563023570
Vecp = 0.000000000000000E+000
T = 225.201259453442
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1245 -225.62265694
-0.1410 -225.61554035
-0.1710 -225.61255486
-0.2137 -225.61084893
-0.2640 -225.61031734
-0.3196 -225.60902884
-0.3746 -225.60820239
=========== ===================
* Number of unique beta determinants 148999
* Number of unique alpha determinants 152182
.. >>>>> [ RES MEM : 4.074951 GB ] [ VIRT MEM : 9.724419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1919.102237 s ] [ CPU TIME: 136031.850828 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) 2.187975075095892
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4718093526 0.002226 0.784E-03
2 -225.4751432486 0.002588 0.755E-04
3 -225.4752579911 0.002638 0.159E-04
4 -225.4752840618 0.002692 0.302E-05
5 -225.4752900887 0.002716 0.375E-06
6 -225.4752909028 0.002722 0.436E-07
7 -225.4752910181 0.002721 0.616E-08
8 -225.4752910351 0.002720 0.788E-09
9 -225.4752910371 0.002720 0.103E-09
10 -225.4752910374 0.002720 0.148E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.001301 GB ] [ VIRT MEM : 10.883163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2389.449855 s ] [ CPU TIME: 169215.162140 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.770985 GB ] [ VIRT MEM : 9.416843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2389.596679 s ] [ CPU TIME: 169220.981668 s ] <<<<< ..
* Energy of state 1 -225.4752910373738
* S^2 of state 1 0.2719651392175785E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.693668 GB ] [ VIRT MEM : 9.278942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2405.166667 s ] [ CPU TIME: 169467.035851 s ] <<<<< ..
* Number of generators 1310639
.. >>>>> [ RES MEM : 3.693668 GB ] [ VIRT MEM : 9.278942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2405.169939 s ] [ CPU TIME: 169467.271344 s ] <<<<< ..
* Number of selectors 1310639
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.4752910373738
.. >>>>> [ RES MEM : 3.854145 GB ] [ VIRT MEM : 9.440102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2405.894069 s ] [ CPU TIME: 169518.817032 s ] <<<<< ..
* Number of generators 1310639
.. >>>>> [ RES MEM : 3.854145 GB ] [ VIRT MEM : 9.440102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2405.897310 s ] [ CPU TIME: 169519.050193 s ] <<<<< ..
* Number of selectors 1310639
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1676930
* Number of fragmented tasks 25727
* Number of threads for PT2 72
* Memory (Gb) 14.20485473249108
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5942147894 0.245E-02 0.6829481023 0.0217594849 211.8864
4 -225.5942914265 0.164E-02 0.6820952580 0.0218237208 223.3238
5 -225.5940880725 0.113E-02 0.6848497525 0.0216704870 265.4097
7 -225.5929938258 0.118E-02 0.6756554703 0.0215715792 300.7986
8 -225.5928932006 0.957E-03 0.6766987522 0.0215040472 354.0441
9 -225.5933702406 0.994E-03 0.6811729354 0.0215388545 374.1551
12 -225.5933495546 0.872E-03 0.6799355423 0.0215612587 408.9804
14 -225.5937792322 0.927E-03 0.6817299534 0.0216588959 439.0723
15 -225.5935288991 0.894E-03 0.6802896532 0.0216109967 461.2611
18 -225.5931290148 0.872E-03 0.6780192329 0.0215352355 465.9621
19 -225.5931487685 0.762E-03 0.6784260179 0.0215285816 525.8461
20 -225.5929309280 0.755E-03 0.6773262596 0.0214845139 543.3531
22 -225.5928618441 0.704E-03 0.6765897090 0.0214826712 554.3061
24 -225.5928550066 0.647E-03 0.6762696942 0.0214906217 560.2121
25 -225.5927691734 0.626E-03 0.6758092444 0.0214741609 586.0291
27 -225.5930523949 0.590E-03 0.6776566048 0.0215246310 614.7441
28 -225.5933420029 0.639E-03 0.6789186516 0.0215862590 651.9618
29 -225.5933304168 0.617E-03 0.6784687017 0.0215946305 680.5349
31 -225.5931677230 0.587E-03 0.6771283444 0.0215795396 700.2385
32 -225.5932250444 0.571E-03 0.6776586874 0.0215859044 715.2171
34 -225.5932127848 0.543E-03 0.6773750009 0.0215889629 737.7715
35 -225.5933374046 0.542E-03 0.6780625616 0.0216128457 747.7992
36 -225.5932604758 0.532E-03 0.6773756035 0.0216070785 763.6512
38 -225.5932988793 0.505E-03 0.6777842160 0.0216060466 769.2492
39 -225.5932441078 0.495E-03 0.6771573707 0.0216044992 805.9321
41 -225.5932752304 0.473E-03 0.6776689918 0.0215988693 821.4001
42 -225.5934099828 0.481E-03 0.6784212383 0.0216226960 870.4362
43 -225.5933780585 0.469E-03 0.6782281698 0.0216177839 909.5621
45 -225.5932824034 0.460E-03 0.6774560426 0.0216054559 920.3291
50 -225.5932261459 0.441E-03 0.6771988563 0.0215925866 922.3661
51 -225.5932062826 0.432E-03 0.6768922475 0.0215950564 961.2321
52 -225.5932844526 0.422E-03 0.6775273980 0.0216023148 965.3231
55 -225.5933423787 0.406E-03 0.6779675175 0.0216102968 972.8063
56 -225.5932852719 0.403E-03 0.6776866312 0.0215982392 1005.8031
58 -225.5932946490 0.389E-03 0.6778693491 0.0215955990 1021.6051
64 -225.5932073533 0.381E-03 0.6771010508 0.0215843371 1030.8142
65 -225.5931754558 0.369E-03 0.6769456923 0.0215791090 1032.7591
67 -225.5932136138 0.360E-03 0.6772263869 0.0215838881 1071.8061
68 -225.5932169735 0.355E-03 0.6773842464 0.0215802189 1105.9931
69 -225.5931954870 0.350E-03 0.6773223722 0.0215749459 1109.1901
74 -225.5930965484 0.345E-03 0.6767132298 0.0215584280 1173.4811
77 -225.5932055676 0.355E-03 0.6773310069 0.0215781624 1207.9693
80 -225.5931588201 0.358E-03 0.6767657496 0.0215785533 1209.6851
84 -225.5931024302 0.350E-03 0.6765566280 0.0215647675 1213.1972
85 -225.5931068676 0.345E-03 0.6765204471 0.0215682043 1285.5141
92 -225.5931925517 0.330E-03 0.6769724018 0.0215833214 1300.7411
93 -225.5932191386 0.329E-03 0.6769931405 0.0215922656 1305.3013
96 -225.5932603862 0.325E-03 0.6774329244 0.0215949019 1313.3442
97 -225.5932468762 0.322E-03 0.6772799051 0.0215946610 1327.9272
103 -225.5931363628 0.315E-03 0.6765534824 0.0215767105 1341.6662
104 -225.5931562870 0.313E-03 0.6767787250 0.0215778226 1394.1765
105 -225.5931426471 0.310E-03 0.6767529518 0.0215740883 1430.5272
114 -225.5932556623 0.295E-03 0.6774957005 0.0215892904 1483.0331
122 -225.5932605241 0.280E-03 0.6775219240 0.0215908485 1495.2571
123 -225.5932122900 0.282E-03 0.6772388735 0.0215826970 1498.0598
124 -225.5931916272 0.281E-03 0.6772523776 0.0215759289 1508.2851
125 -225.5932095633 0.279E-03 0.6773605499 0.0215796660 1521.9382
126 -225.5932075988 0.277E-03 0.6773614348 0.0215788897 1542.3131
127 -225.5932408250 0.277E-03 0.6775526155 0.0215848577 1545.2562
128 -225.5932241282 0.272E-03 0.6775885877 0.0215778704 1568.6883
131 -225.5932647021 0.270E-03 0.6779663311 0.0215811778 1584.5628
135 -225.5933469853 0.273E-03 0.6785227911 0.0215935950 1590.6637
137 -225.5932690905 0.264E-03 0.6781330354 0.0215781789 1600.2709
138 -225.5932843726 0.262E-03 0.6782546289 0.0215799557 1648.9952
139 -225.5932897068 0.260E-03 0.6782552147 0.0215816358 1673.3545
148 -225.5933210397 0.245E-03 0.6785802335 0.0215829171 1681.8227
149 -225.5933288710 0.244E-03 0.6786666726 0.0215834561 1701.8072
153 -225.5933196229 0.238E-03 0.6787201803 0.0215795505 1740.9652
155 -225.5933042149 0.235E-03 0.6786123779 0.0215769035 1769.5855
156 -225.5933312487 0.235E-03 0.6787860342 0.0215815780 1775.4887
162 -225.5933255364 0.230E-03 0.6787736351 0.0215809345 1813.4923
168 -225.5933459599 0.226E-03 0.6789017467 0.0215847470 1825.1124
170 -225.5933599468 0.225E-03 0.6790178957 0.0215865018 1852.5984
172 -225.5933652732 0.223E-03 0.6790730055 0.0215869850 1854.4110
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.804131 GB ] [ VIRT MEM : 10.455944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4314.882917 s ] [ CPU TIME: 305466.626847 s ] <<<<< ..
* Number of generators 1310639
.. >>>>> [ RES MEM : 4.804131 GB ] [ VIRT MEM : 10.455944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4314.886240 s ] [ CPU TIME: 305466.865822 s ] <<<<< ..
* Number of selectors 1310639
* 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 0.8470635918737247
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47529104
# PT2 -0.11803315 0.00021177
# rPT2 -0.11553944 0.00020730
#
# E+PT2 -225.59332418 0.00021177
# E+rPT2 -225.59083048 0.00020730
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.719651392175785E-003
E = -225.475291037374
Variance = 0.678703361765323
PT norm = 0.146911916839643
PT2 = -0.118033145033822
rPT2 = -0.115539444345868
E+PT2 = -225.593324182408 +/- 2.117720513993353E-004
E+rPT2 = -225.590830481720 +/- 2.072979173744161E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.072442766325
Vee = 238.886015261655
Vecp = 0.000000000000000E+000
T = 225.206786746232
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1178 -225.65125870
-0.1245 -225.62859676
-0.1410 -225.61821513
-0.1710 -225.61404907
-0.2137 -225.61189654
-0.2640 -225.61110721
-0.3196 -225.60978072
=========== ===================
* Number of unique beta determinants 281630
* Number of unique alpha determinants 287334
.. >>>>> [ RES MEM : 4.980621 GB ] [ VIRT MEM : 10.786804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4419.152840 s ] [ CPU TIME: 312822.749434 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) 4.325516309589148
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4752910376 0.002720 0.334E-03
2 -225.4768001992 0.003186 0.149E-04
3 -225.4768284885 0.003217 0.350E-05
4 -225.4768327376 0.003242 0.341E-06
5 -225.4768335815 0.003256 0.581E-07
6 -225.4768337275 0.003260 0.127E-07
7 -225.4768337555 0.003262 0.202E-08
8 -225.4768337610 0.003262 0.436E-09
9 -225.4768337621 0.003262 0.674E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.117508 GB ] [ VIRT MEM : 13.497887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5326.540034 s ] [ CPU TIME: 376399.316627 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.773888 GB ] [ VIRT MEM : 10.566723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5326.806032 s ] [ CPU TIME: 376406.281653 s ] <<<<< ..
* Energy of state 1 -225.4768337621087
* S^2 of state 1 0.3262108247356288E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.791489 GB ] [ VIRT MEM : 10.584846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5358.315088 s ] [ CPU TIME: 376863.650736 s ] <<<<< ..
* Number of generators 2620816
.. >>>>> [ RES MEM : 4.791489 GB ] [ VIRT MEM : 10.584846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5358.321299 s ] [ CPU TIME: 376864.084614 s ] <<<<< ..
* Number of selectors 2620816
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.4768337621087
.. >>>>> [ RES MEM : 5.055218 GB ] [ VIRT MEM : 10.850792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5360.075461 s ] [ CPU TIME: 376971.573634 s ] <<<<< ..
* Number of generators 2620816
.. >>>>> [ RES MEM : 5.055218 GB ] [ VIRT MEM : 10.850792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5360.081563 s ] [ CPU TIME: 376972.012300 s ] <<<<< ..
* Number of selectors 2620816
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3232628
* Number of fragmented tasks 25951
* Number of threads for PT2 72
* Memory (Gb) 18.30063669502735
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5924806982 0.141E-02 0.6617708651 0.0212342539 334.4156
4 -225.5921780352 0.100E-02 0.6585432088 0.0212452098 415.3215
5 -225.5925742076 0.876E-03 0.6637281449 0.0212312503 440.2376
6 -225.5928482227 0.762E-03 0.6643883859 0.0213134516 518.3855
7 -225.5929572027 0.648E-03 0.6642542319 0.0213589713 574.5646
8 -225.5929622600 0.514E-03 0.6665685111 0.0212878514 642.0048
9 -225.5927904920 0.460E-03 0.6659111440 0.0212405964 701.5847
11 -225.5936343573 0.708E-03 0.6717273820 0.0213620163 723.0419
12 -225.5941866006 0.767E-03 0.6745003206 0.0214743378 767.4083
13 -225.5941997521 0.705E-03 0.6744654328 0.0214823760 810.2876
14 -225.5944888130 0.715E-03 0.6761124008 0.0215327432 866.8883
15 -225.5942804948 0.673E-03 0.6750950481 0.0214857959 917.6386
18 -225.5945901779 0.611E-03 0.6769757973 0.0215355429 964.9157
19 -225.5943661719 0.620E-03 0.6758465636 0.0214896020 1021.4795
20 -225.5943391704 0.625E-03 0.6764085941 0.0214620060 1033.8007
21 -225.5941784298 0.616E-03 0.6754539154 0.0214313183 1037.4270
22 -225.5942206874 0.588E-03 0.6764915450 0.0214173259 1121.5146
24 -225.5940100672 0.597E-03 0.6753115992 0.0213747141 1147.6695
25 -225.5937662169 0.623E-03 0.6740506526 0.0213249318 1184.4659
26 -225.5938892044 0.611E-03 0.6746257252 0.0213542126 1204.5061
27 -225.5937101146 0.615E-03 0.6731418534 0.0213355548 1228.5293
28 -225.5936556129 0.599E-03 0.6728496920 0.0213273342 1309.4146
29 -225.5936671751 0.578E-03 0.6729124554 0.0213286384 1337.2096
30 -225.5936260245 0.559E-03 0.6725510640 0.0213244048 1341.6377
31 -225.5936410051 0.541E-03 0.6723632716 0.0213360727 1402.7864
32 -225.5937063718 0.528E-03 0.6728800351 0.0213431477 1430.0330
33 -225.5936696862 0.501E-03 0.6726572621 0.0213338120 1464.0119
34 -225.5937839917 0.499E-03 0.6733990207 0.0213513166 1471.3222
35 -225.5939288761 0.506E-03 0.6741265505 0.0213797833 1547.5326
36 -225.5938267392 0.503E-03 0.6733252655 0.0213678662 1558.6682
37 -225.5938762165 0.491E-03 0.6735617253 0.0213790012 1569.2719
39 -225.5938534233 0.471E-03 0.6733931842 0.0213756509 1596.0160
40 -225.5939732216 0.475E-03 0.6741490359 0.0213940463 1634.0436
41 -225.5940044186 0.464E-03 0.6745527569 0.0213939069 1712.1746
43 -225.5939086411 0.452E-03 0.6743018013 0.0213677464 1782.9415
44 -225.5940145718 0.454E-03 0.6747466803 0.0213912138 1786.0819
45 -225.5939397333 0.450E-03 0.6742178056 0.0213800157 1795.9216
47 -225.5939067980 0.449E-03 0.6741010964 0.0213734355 1868.5966
49 -225.5937823954 0.454E-03 0.6733422129 0.0213528577 1892.9736
50 -225.5936420914 0.466E-03 0.6721802438 0.0213369963 1933.6964
51 -225.5937737070 0.476E-03 0.6730250421 0.0213584092 1965.4063
53 -225.5934795010 0.486E-03 0.6715039386 0.0213010085 1971.6642
54 -225.5934020330 0.483E-03 0.6707831636 0.0212940165 1996.4816
55 -225.5934066821 0.474E-03 0.6710443803 0.0212888687 2006.6096
56 -225.5933620421 0.468E-03 0.6708806792 0.0212774883 2020.4299
58 -225.5934655315 0.463E-03 0.6713450409 0.0212996496 2076.9402
61 -225.5934069779 0.417E-03 0.6713538407 0.0212804025 2091.6716
62 -225.5934187846 0.410E-03 0.6714266129 0.0212824612 2098.4167
63 -225.5934387046 0.404E-03 0.6715473703 0.0212853050 2146.9361
67 -225.5934969300 0.380E-03 0.6713958745 0.0213104774 2184.3826
68 -225.5934786128 0.375E-03 0.6713059111 0.0213070314 2237.2806
70 -225.5934413827 0.366E-03 0.6712001290 0.0212971286 2267.6149
73 -225.5934672969 0.370E-03 0.6714477612 0.0212984677 2299.6770
74 -225.5934339963 0.366E-03 0.6713049917 0.0212911686 2330.9516
75 -225.5934274383 0.361E-03 0.6711821263 0.0212922354 2341.1306
77 -225.5933686944 0.354E-03 0.6708475572 0.0212810434 2355.9653
78 -225.5933579424 0.350E-03 0.6707154708 0.0212804504 2422.0846
80 -225.5933340405 0.344E-03 0.6707462694 0.0212720399 2469.0766
83 -225.5934046691 0.333E-03 0.6717237054 0.0212700450 2493.2748
85 -225.5934253185 0.326E-03 0.6717887159 0.0212753989 2524.0716
88 -225.5934611382 0.323E-03 0.6721818329 0.0212768470 2542.2286
89 -225.5934753754 0.320E-03 0.6722407688 0.0212802005 2562.1456
91 -225.5934915054 0.313E-03 0.6723950180 0.0212811589 2614.3536
92 -225.5934995967 0.310E-03 0.6723932288 0.0212839688 2639.0751
94 -225.5934737019 0.294E-03 0.6721879113 0.0212811957 2703.4898
97 -225.5934404455 0.287E-03 0.6720164501 0.0212743158 2766.0316
103 -225.5936109557 0.283E-03 0.6730836694 0.0213026709 2769.9460
104 -225.5935879615 0.282E-03 0.6729683906 0.0212977436 2771.4233
105 -225.5935361090 0.284E-03 0.6726562912 0.0212889458 2810.1131
108 -225.5935728614 0.289E-03 0.6727654493 0.0212987624 2852.1946
109 -225.5935872749 0.287E-03 0.6728246428 0.0213019214 2880.5721
113 -225.5936187907 0.278E-03 0.6731261716 0.0213035485 2903.3260
114 -225.5936479627 0.277E-03 0.6732357626 0.0213102581 2968.9008
118 -225.5936915834 0.269E-03 0.6735834363 0.0213149910 2970.0570
119 -225.5937658617 0.277E-03 0.6739304603 0.0213304713 3000.7737
120 -225.5937450670 0.275E-03 0.6738168235 0.0213264092 3061.3837
123 -225.5937526791 0.269E-03 0.6738855795 0.0213273250 3082.6742
124 -225.5937082554 0.271E-03 0.6735735732 0.0213206487 3110.9280
125 -225.5936830726 0.270E-03 0.6734183853 0.0213162083 3119.3485
126 -225.5936545729 0.269E-03 0.6731973089 0.0213123438 3126.6391
128 -225.5936450279 0.269E-03 0.6731148764 0.0213112384 3193.1862
135 -225.5935504729 0.267E-03 0.6724713738 0.0212967090 3213.9659
136 -225.5935353485 0.265E-03 0.6723987190 0.0212939419 3225.2844
137 -225.5934605549 0.256E-03 0.6719924924 0.0212805599 3309.1261
141 -225.5934657146 0.250E-03 0.6720666951 0.0212799529 3377.8870
145 -225.5934163260 0.249E-03 0.6717201141 0.0212730766 3378.8934
147 -225.5933041767 0.238E-03 0.6712217472 0.0212484507 3409.5773
148 -225.5933073135 0.236E-03 0.6712325584 0.0212493888 3435.5611
150 -225.5933078899 0.233E-03 0.6713251941 0.0212477755 3442.2874
151 -225.5933119625 0.232E-03 0.6713429925 0.0212487928 3469.2765
152 -225.5933259399 0.231E-03 0.6714497231 0.0212504455 3479.3255
153 -225.5933243583 0.229E-03 0.6714195698 0.0212505723 3505.8044
154 -225.5933234237 0.228E-03 0.6713983802 0.0212508468 3510.1440
156 -225.5932378546 0.216E-03 0.6709751152 0.0212337201 3534.9308
158 -225.5932509152 0.213E-03 0.6710399962 0.0212362335 3543.8965
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.995941 GB ] [ VIRT MEM : 11.772282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8914.253452 s ] [ CPU TIME: 620040.988100 s ] <<<<< ..
* Number of generators 2620816
.. >>>>> [ RES MEM : 5.995941 GB ] [ VIRT MEM : 11.772282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8914.259714 s ] [ CPU TIME: 620041.438151 s ] <<<<< ..
* Number of selectors 2620816
* 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 0.8491326083516070
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47683376
# PT2 -0.11639258 0.00021343
# rPT2 -0.11397274 0.00020900
#
# E+PT2 -225.59322634 0.00021343
# E+rPT2 -225.59080650 0.00020900
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.262108247356288E-003
E = -225.476833762109
Variance = 0.670902010866012
PT norm = 0.145711091771359
PT2 = -0.116392576277199
rPT2 = -0.113972738742416
E+PT2 = -225.593226338386 +/- 2.134347849209270E-004
E+rPT2 = -225.590806500851 +/- 2.089974099585408E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.072251161990
Vee = 238.881603734297
Vecp = 0.000000000000000E+000
T = 225.209463944520
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1155 -225.58906197
-0.1178 -225.62748348
-0.1245 -225.62595411
-0.1410 -225.61835027
-0.1710 -225.61441834
-0.2137 -225.61227093
-0.2640 -225.61143321
=========== ===================
* Number of unique beta determinants 504304
* Number of unique alpha determinants 511863
.. >>>>> [ RES MEM : 5.637024 GB ] [ VIRT MEM : 11.685673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9155.376152 s ] [ CPU TIME: 636896.887096 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.465372323989868
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4768337630 0.003262 0.337E-03
2 -225.4784081524 0.003742 0.153E-04
3 -225.4784384165 0.003778 0.378E-05
4 -225.4784431299 0.003800 0.412E-06
5 -225.4784442120 0.003808 0.871E-07
6 -225.4784444624 0.003811 0.153E-07
7 -225.4784445104 0.003813 0.257E-08
8 -225.4784445177 0.003813 0.544E-09
9 -225.4784445192 0.003812 0.903E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.858303 GB ] [ VIRT MEM : 18.083237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11273.347372 s ] [ CPU TIME: 784925.992472 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.014709 GB ] [ VIRT MEM : 12.065643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11273.811965 s ] [ CPU TIME: 784932.908941 s ] <<<<< ..
* Energy of state 1 -225.4784445191615
* S^2 of state 1 0.3812231824485266E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.957134 GB ] [ VIRT MEM : 11.816189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11336.847063 s ] [ CPU TIME: 785791.010035 s ] <<<<< ..
* Number of generators 5240586
.. >>>>> [ RES MEM : 5.957134 GB ] [ VIRT MEM : 11.816189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11336.858864 s ] [ CPU TIME: 785791.846158 s ] <<<<< ..
* Number of selectors 5240586
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.4784445191615
.. >>>>> [ RES MEM : 6.786274 GB ] [ VIRT MEM : 12.649033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11340.567165 s ] [ CPU TIME: 785981.205940 s ] <<<<< ..
* Number of generators 5240586
.. >>>>> [ RES MEM : 6.786274 GB ] [ VIRT MEM : 12.649033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11340.578320 s ] [ CPU TIME: 785981.217009 s ] <<<<< ..
* Number of selectors 5240586
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6244827
* Number of fragmented tasks 26192
* Number of threads for PT2 72
* Memory (Gb) 18.57653538964689
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5917661894 0.517E-03 0.6580222030 0.0204783352 692.3951
4 -225.5928276223 0.121E-02 0.6615434741 0.0207698974 834.8188
5 -225.5927911992 0.796E-03 0.6621832631 0.0207518307 1011.7462
6 -225.5922906118 0.830E-03 0.6589454299 0.0206842361 1068.3585
7 -225.5912726507 0.127E-02 0.6512884035 0.0205567681 1223.5937
8 -225.5913879705 0.110E-02 0.6525044868 0.0205578186 1361.4659
9 -225.5919112377 0.113E-02 0.6554970207 0.0206482808 1481.1056
10 -225.5923893955 0.112E-02 0.6589091909 0.0207180204 1504.4965
11 -225.5920532727 0.107E-02 0.6563743012 0.0206732196 1646.4565
12 -225.5925228565 0.115E-02 0.6588070330 0.0207706063 1707.5428
13 -225.5922958754 0.108E-02 0.6577690376 0.0207283913 1736.7375
14 -225.5923769329 0.100E-02 0.6574754964 0.0207607810 1911.1573
15 -225.5923040441 0.897E-03 0.6571056481 0.0207494114 1975.9894
17 -225.5925146808 0.800E-03 0.6583557543 0.0207848041 2019.0499
18 -225.5923759626 0.766E-03 0.6584459865 0.0207364530 2149.4123
19 -225.5925963799 0.758E-03 0.6597459921 0.0207727693 2235.8536
20 -225.5923002619 0.785E-03 0.6574557868 0.0207405303 2357.8255
22 -225.5921209783 0.730E-03 0.6568469016 0.0206958244 2458.1400
24 -225.5922581462 0.669E-03 0.6579963983 0.0207078557 2549.1845
25 -225.5922076251 0.644E-03 0.6580944600 0.0206913519 2609.3479
26 -225.5922666652 0.621E-03 0.6585472977 0.0206985976 2611.8716
27 -225.5923787639 0.608E-03 0.6590548384 0.0207247236 2766.0425
28 -225.5926659135 0.685E-03 0.6609975087 0.0207704796 2871.0297
29 -225.5928450008 0.685E-03 0.6619961489 0.0208006226 3008.2283
30 -225.5928644736 0.662E-03 0.6616279210 0.0208183049 3029.5796
31 -225.5928549562 0.640E-03 0.6617166219 0.0208130438 3056.1076
32 -225.5927955556 0.623E-03 0.6612771729 0.0208032630 3212.1249
33 -225.5925634863 0.584E-03 0.6598102696 0.0207662608 3239.2065
34 -225.5923684036 0.599E-03 0.6585681434 0.0207350560 3359.6696
35 -225.5923586890 0.582E-03 0.6581288304 0.0207447458 3422.9765
36 -225.5924170805 0.569E-03 0.6585194705 0.0207553233 3444.4605
37 -225.5924867035 0.557E-03 0.6591100351 0.0207629338 3464.6564
38 -225.5927619268 0.591E-03 0.6607076728 0.0208109884 3520.4710
39 -225.5927609636 0.576E-03 0.6608211953 0.0208047794 3603.1665
41 -225.5928292350 0.558E-03 0.6615284043 0.0208091094 3785.6080
42 -225.5928264603 0.544E-03 0.6616676964 0.0208040491 3898.9075
43 -225.5926675500 0.548E-03 0.6607419106 0.0207748018 3907.8366
44 -225.5927190109 0.538E-03 0.6611544669 0.0207809937 3928.5391
45 -225.5927097953 0.526E-03 0.6612289748 0.0207754546 3991.4553
47 -225.5927352018 0.516E-03 0.6616082871 0.0207737521 4109.2300
49 -225.5926947305 0.504E-03 0.6612297097 0.0207702943 4168.5854
50 -225.5927783012 0.501E-03 0.6615767606 0.0207895959 4225.8214
51 -225.5927591603 0.491E-03 0.6614410955 0.0207863896 4246.8026
52 -225.5927933013 0.473E-03 0.6613866763 0.0208004216 4329.4850
54 -225.5929007839 0.463E-03 0.6619392415 0.0208212604 4403.8656
55 -225.5929507443 0.457E-03 0.6622294621 0.0208304997 4444.6446
58 -225.5929851121 0.453E-03 0.6625077485 0.0208332574 4524.4492
60 -225.5929161035 0.436E-03 0.6621642725 0.0208201417 4548.8619
61 -225.5928490882 0.434E-03 0.6615954880 0.0208130984 4638.3258
62 -225.5928312170 0.428E-03 0.6613610707 0.0208129883 4639.6014
63 -225.5928993172 0.426E-03 0.6616429588 0.0208284656 4700.8667
65 -225.5927952304 0.420E-03 0.6610541467 0.0208098889 4745.7006
67 -225.5929512271 0.422E-03 0.6619228981 0.0208390253 4748.3029
68 -225.5929433915 0.416E-03 0.6619766076 0.0208351936 4788.7215
69 -225.5929136194 0.411E-03 0.6618330598 0.0208287310 4873.7190
70 -225.5928208534 0.413E-03 0.6609475181 0.0208243663 4888.0548
71 -225.5928697726 0.410E-03 0.6614049416 0.0208290765 4972.0635
73 -225.5929557716 0.411E-03 0.6619058521 0.0208424536 4975.4465
74 -225.5929076289 0.408E-03 0.6615078472 0.0208368753 5079.8136
76 -225.5928956541 0.385E-03 0.6613677666 0.0208369983 5102.9101
77 -225.5928809605 0.380E-03 0.6611249087 0.0208386141 5147.7188
78 -225.5928575708 0.376E-03 0.6610449751 0.0208326915 5231.1062
80 -225.5927776241 0.373E-03 0.6604561787 0.0208209652 5285.8498
81 -225.5927293597 0.371E-03 0.6601199224 0.0208143732 5300.2035
82 -225.5926878019 0.369E-03 0.6599106727 0.0208060288 5369.1857
84 -225.5927481137 0.357E-03 0.6604151455 0.0208119175 5448.1701
85 -225.5928001842 0.356E-03 0.6608673817 0.0208172091 5474.1233
86 -225.5927744129 0.353E-03 0.6607403031 0.0208118804 5475.3825
87 -225.5927750704 0.349E-03 0.6607039139 0.0208132504 5484.6120
88 -225.5927148241 0.350E-03 0.6602520568 0.0208055669 5491.8715
89 -225.5926682468 0.349E-03 0.6599691264 0.0207971939 5535.7805
91 -225.5926992504 0.345E-03 0.6603944801 0.0207973563 5630.3846
92 -225.5927515320 0.345E-03 0.6606496844 0.0208087318 5639.6736
93 -225.5927737162 0.343E-03 0.6607717246 0.0208118914 5709.0155
95 -225.5927484307 0.337E-03 0.6607525156 0.0208044500 5711.6997
96 -225.5927376556 0.334E-03 0.6606087073 0.0208042662 5805.9676
97 -225.5927705608 0.332E-03 0.6608653065 0.0208082101 5813.5185
98 -225.5927649950 0.328E-03 0.6608444016 0.0208067828 5866.9887
101 -225.5927421593 0.320E-03 0.6605759915 0.0208065424 5937.3456
103 -225.5927447701 0.317E-03 0.6607329237 0.0208027709 6017.5860
104 -225.5927037620 0.316E-03 0.6604025461 0.0207978643 6052.0535
105 -225.5927314616 0.315E-03 0.6606231881 0.0208007176 6074.1449
106 -225.5927188444 0.312E-03 0.6605015555 0.0207993166 6105.2476
107 -225.5926909726 0.311E-03 0.6602569165 0.0207964892 6124.4363
108 -225.5926979025 0.308E-03 0.6603435313 0.0207962180 6151.8996
111 -225.5927305148 0.300E-03 0.6604576998 0.0208036920 6189.0940
112 -225.5927519542 0.299E-03 0.6605695841 0.0208076890 6315.6386
116 -225.5928398108 0.282E-03 0.6610236341 0.0208248674 6328.8549
117 -225.5928470930 0.280E-03 0.6610504165 0.0208263062 6367.9380
118 -225.5928370317 0.277E-03 0.6609879123 0.0208246025 6420.3307
120 -225.5928833708 0.275E-03 0.6612420171 0.0208326201 6498.6447
121 -225.5929325713 0.277E-03 0.6615065769 0.0208416450 6527.3274
123 -225.5929119443 0.277E-03 0.6613333491 0.0208396715 6574.1627
124 -225.5929463194 0.277E-03 0.6616055227 0.0208438940 6658.8367
126 -225.5929857435 0.277E-03 0.6618003904 0.0208516092 6695.3505
128 -225.5930154180 0.275E-03 0.6619971948 0.0208561873 6728.1232
129 -225.5930354985 0.274E-03 0.6621681187 0.0208583680 6757.3903
131 -225.5930479286 0.271E-03 0.6621142248 0.0208634854 6818.8215
133 -225.5930224822 0.269E-03 0.6619224813 0.0208600619 6886.4900
135 -225.5929983865 0.269E-03 0.6618341913 0.0208545095 6925.8030
136 -225.5929803354 0.267E-03 0.6617304116 0.0208514171 6947.7075
137 -225.5929277816 0.263E-03 0.6615250183 0.0208388313 6970.8926
138 -225.5929598207 0.263E-03 0.6617423109 0.0208437091 7078.4535
142 -225.5929767433 0.257E-03 0.6617405530 0.0208485296 7110.9935
143 -225.5929808218 0.255E-03 0.6617673148 0.0208494156 7162.2815
145 -225.5929980626 0.255E-03 0.6619171238 0.0208514311 7177.6188
146 -225.5929726910 0.255E-03 0.6616576885 0.0208496025 7184.7987
147 -225.5929742264 0.253E-03 0.6616498152 0.0208502746 7225.1506
148 -225.5929775097 0.252E-03 0.6616639971 0.0208509980 7292.3385
150 -225.5929881396 0.249E-03 0.6617489400 0.0208521486 7304.5657
152 -225.5929785660 0.246E-03 0.6616761581 0.0208508266 7361.4673
153 -225.5929431854 0.247E-03 0.6614444810 0.0208454817 7436.7995
154 -225.5929353291 0.245E-03 0.6613754420 0.0208446960 7479.9149
155 -225.5929291654 0.244E-03 0.6613382485 0.0208435343 7496.6985
156 -225.5929330315 0.242E-03 0.6613757471 0.0208438436 7511.1845
157 -225.5929684897 0.243E-03 0.6616125323 0.0208494994 7531.1544
158 -225.5929521073 0.239E-03 0.6614287091 0.0208491331 7599.7776
162 -225.5929457797 0.235E-03 0.6613726927 0.0208481254 7614.7036
163 -225.5929667072 0.234E-03 0.6614919892 0.0208519225 7673.0025
165 -225.5929897837 0.234E-03 0.6616640750 0.0208548626 7698.8943
167 -225.5929976120 0.232E-03 0.6617173574 0.0208562001 7782.9928
168 -225.5929922611 0.231E-03 0.6617072683 0.0208548526 7788.4335
169 -225.5929846594 0.226E-03 0.6615451768 0.0208561039 7862.3002
170 -225.5929468697 0.228E-03 0.6612773905 0.0208506609 7881.1102
174 -225.5929548289 0.224E-03 0.6613307883 0.0208520758 7887.1238
175 -225.5929546570 0.223E-03 0.6613114721 0.0208524648 7908.5114
176 -225.5929691161 0.222E-03 0.6613764211 0.0208555474 7928.7153
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.020416 GB ] [ VIRT MEM : 13.645912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19289.177253 s ] [ CPU TIME: 1340133.155081 s ] <<<<< ..
* Number of generators 5240586
.. >>>>> [ RES MEM : 8.020416 GB ] [ VIRT MEM : 13.645912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19289.188443 s ] [ CPU TIME: 1340133.166185 s ] <<<<< ..
* Number of selectors 5240586
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8514643577258497
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47844452
# PT2 -0.11452460 0.00022177
# rPT2 -0.11218492 0.00021724
#
# E+PT2 -225.59296912 0.00022177
# E+rPT2 -225.59062944 0.00021724
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.812231824485266E-003
E = -225.478444519162
Variance = 0.661376421080550
PT norm = 0.144414498407750
PT2 = -0.114524596957591
rPT2 = -0.112184919066013
E+PT2 = -225.592969116119 +/- 2.217727277319247E-004
E+rPT2 = -225.590629438228 +/- 2.172420263645894E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.074043659956
Vee = 238.878178475346
Vecp = 0.000000000000000E+000
T = 225.213070944384
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1140 -225.57951883
-0.1155 -225.58382511
-0.1178 -225.61022985
-0.1245 -225.62041916
-0.1410 -225.61721970
-0.1710 -225.61415352
-0.2137 -225.61223474
=========== ===================
* Number of unique beta determinants 847564
* Number of unique alpha determinants 874708
.. >>>>> [ RES MEM : 8.236927 GB ] [ VIRT MEM : 14.872902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19976.917756 s ] [ CPU TIME: 1388147.604370 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) 16.49039776995778
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4784445193 0.003812 0.371E-03
2 -225.4802161842 0.004443 0.157E-04
3 -225.4802470896 0.004486 0.399E-05
4 -225.4802515342 0.004510 0.213E-06
5 -225.4802521507 0.004519 0.412E-07
6 -225.4802522805 0.004524 0.125E-07
7 -225.4802523128 0.004527 0.238E-08
8 -225.4802523195 0.004527 0.370E-09
9 -225.4802523206 0.004527 0.736E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.769630 GB ] [ VIRT MEM : 27.738186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26057.279817 s ] [ CPU TIME: 1812346.342393 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.082233 GB ] [ VIRT MEM : 15.704967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26058.236884 s ] [ CPU TIME: 1812353.092914 s ] <<<<< ..
* Energy of state 1 -225.4802523206055
* S^2 of state 1 0.4526611489600436E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.175552 GB ] [ VIRT MEM : 14.288723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26186.990570 s ] [ CPU TIME: 1814024.769270 s ] <<<<< ..
* Number of generators 10480503
.. >>>>> [ RES MEM : 8.175552 GB ] [ VIRT MEM : 14.288723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26187.014388 s ] [ CPU TIME: 1814026.480163 s ] <<<<< ..
* Number of selectors 10480503
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4802523206055
.. >>>>> [ RES MEM : 10.012623 GB ] [ VIRT MEM : 16.128902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26194.916237 s ] [ CPU TIME: 1814391.473062 s ] <<<<< ..
* Number of generators 10480503
.. >>>>> [ RES MEM : 10.012623 GB ] [ VIRT MEM : 16.128902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26194.938984 s ] [ CPU TIME: 1814391.495677 s ] <<<<< ..
* Number of selectors 10480503
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 11667618
* Number of fragmented tasks 26399
* Number of threads for PT2 72
* Memory (Gb) 19.11322802606970
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5927225334 0.303E-02 0.6513867758 0.0204224515 1172.5519
4 -225.5954356291 0.360E-02 0.6629932697 0.0210203812 1480.4700
5 -225.5954174529 0.272E-02 0.6651804027 0.0209627908 1733.1239
6 -225.5942613088 0.251E-02 0.6579808799 0.0207656363 1971.4150
7 -225.5945220958 0.212E-02 0.6593085811 0.0208198597 2303.7758
8 -225.5939123516 0.195E-02 0.6568697845 0.0206624368 2500.5308
9 -225.5940538302 0.169E-02 0.6580949622 0.0206715076 2736.2530
10 -225.5941363440 0.151E-02 0.6586159723 0.0206835914 2811.0680
11 -225.5939524793 0.137E-02 0.6572807792 0.0206547841 2943.7660
12 -225.5941254867 0.127E-02 0.6575276242 0.0207078243 3149.6890
13 -225.5937680895 0.122E-02 0.6553964410 0.0206489595 3346.4659
14 -225.5939613328 0.114E-02 0.6568045905 0.0206700242 3555.7143
15 -225.5936877010 0.106E-02 0.6555665995 0.0206084180 3621.1836
16 -225.5936727715 0.989E-03 0.6551356151 0.0206146880 3666.6510
17 -225.5938737870 0.950E-03 0.6563276773 0.0206511632 3813.5119
18 -225.5938547521 0.895E-03 0.6562384105 0.0206486000 4012.9050
19 -225.5941346008 0.866E-03 0.6578610525 0.0207054093 4133.1059
20 -225.5938367645 0.875E-03 0.6565222447 0.0206432354 4437.2101
22 -225.5938666125 0.790E-03 0.6568758289 0.0206461056 4582.9303
23 -225.5939404107 0.758E-03 0.6572111926 0.0206646199 4696.3900
24 -225.5939452005 0.726E-03 0.6569050596 0.0206757299 4887.7180
25 -225.5940513669 0.704E-03 0.6576840284 0.0206900436 4913.3446
26 -225.5937594406 0.738E-03 0.6562813251 0.0206303779 4919.7239
27 -225.5938400351 0.718E-03 0.6561811827 0.0206606578 5167.7630
28 -225.5939091528 0.696E-03 0.6564827249 0.0206781719 5391.7150
29 -225.5937804022 0.683E-03 0.6559670207 0.0206484775 5603.4144
30 -225.5938232816 0.661E-03 0.6558783420 0.0206671493 5738.4504
31 -225.5937193191 0.648E-03 0.6552467110 0.0206474133 5789.0970
32 -225.5937558890 0.628E-03 0.6551227388 0.0206639138 6042.5760
33 -225.5938959581 0.614E-03 0.6562701893 0.0206784789 6222.7320
34 -225.5939715779 0.601E-03 0.6568290850 0.0206907773 6320.5430
35 -225.5939979151 0.584E-03 0.6568492340 0.0206995808 6410.0725
36 -225.5938551062 0.585E-03 0.6560721223 0.0206727501 6631.8230
38 -225.5937449835 0.557E-03 0.6549399072 0.0206670026 6678.9540
39 -225.5936865857 0.546E-03 0.6544511319 0.0206599907 6691.3151
40 -225.5936671889 0.532E-03 0.6544358686 0.0206531783 6835.0089
41 -225.5935699865 0.528E-03 0.6538493768 0.0206360918 7113.8430
42 -225.5934663750 0.526E-03 0.6531563993 0.0206205729 7217.3550
43 -225.5934382509 0.491E-03 0.6531375231 0.0206130665 7486.2029
45 -225.5934579731 0.469E-03 0.6534481122 0.0206125299 7507.1610
46 -225.5934035720 0.462E-03 0.6530174344 0.0206055851 7564.8843
47 -225.5934067112 0.461E-03 0.6532240811 0.0206011870 7774.0349
48 -225.5932805477 0.469E-03 0.6523796911 0.0205823644 7811.8890
49 -225.5932176641 0.463E-03 0.6521215470 0.0205682777 7866.6110
50 -225.5933262796 0.467E-03 0.6528323264 0.0205856592 8012.7649
51 -225.5932953151 0.459E-03 0.6525001963 0.0205847613 8089.5680
52 -225.5932908521 0.443E-03 0.6525690375 0.0205811117 8113.1497
53 -225.5933129413 0.435E-03 0.6528006221 0.0205815753 8171.9441
54 -225.5932410404 0.433E-03 0.6522874879 0.0205707324 8261.8203
55 -225.5932540025 0.425E-03 0.6526280213 0.0205659136 8340.1840
56 -225.5932045998 0.420E-03 0.6525448013 0.0205519481 8436.5100
58 -225.5931692170 0.414E-03 0.6522470364 0.0205480518 8532.7689
59 -225.5930160643 0.417E-03 0.6514749805 0.0205160939 8534.9191
60 -225.5930147954 0.410E-03 0.6514840690 0.0205155314 8709.1260
62 -225.5928302997 0.421E-03 0.6503824724 0.0204831284 8736.4060
63 -225.5928623519 0.415E-03 0.6506215960 0.0204866892 8847.9699
65 -225.5927894398 0.407E-03 0.6501230042 0.0204774831 8855.1829
67 -225.5927995015 0.395E-03 0.6500980703 0.0204819558 8949.0491
68 -225.5928131395 0.389E-03 0.6502854927 0.0204811730 9118.6590
70 -225.5928741549 0.372E-03 0.6508302380 0.0204876252 9175.1452
71 -225.5928350826 0.368E-03 0.6507193073 0.0204788735 9301.6748
72 -225.5928172279 0.364E-03 0.6507336373 0.0204726147 9316.1311
73 -225.5927758325 0.361E-03 0.6504185079 0.0204670250 9367.0621
74 -225.5927690711 0.356E-03 0.6503243157 0.0204672945 9512.8013
77 -225.5928274911 0.341E-03 0.6506189466 0.0204794011 9708.2439
78 -225.5928600536 0.338E-03 0.6508362109 0.0204839824 9754.7476
80 -225.5928525583 0.331E-03 0.6508776242 0.0204814160 9912.6080
82 -225.5929095468 0.334E-03 0.6511754075 0.0204931649 9990.3169
84 -225.5929391639 0.330E-03 0.6512905267 0.0204995274 10134.5939
86 -225.5928923245 0.321E-03 0.6508467106 0.0204967735 10157.0205
87 -225.5929202463 0.319E-03 0.6510331499 0.0205006718 10284.0884
89 -225.5928908864 0.313E-03 0.6508701877 0.0204953499 10371.9468
91 -225.5928690310 0.311E-03 0.6507685407 0.0204910646 10484.8100
92 -225.5928799794 0.308E-03 0.6507481380 0.0204946440 10680.1301
95 -225.5928934333 0.294E-03 0.6508049743 0.0204976403 10747.7030
96 -225.5928672077 0.292E-03 0.6506139020 0.0204935223 10841.0950
100 -225.5929096342 0.289E-03 0.6509734252 0.0204984501 10981.6380
101 -225.5928888470 0.287E-03 0.6508328385 0.0204954275 11045.0500
103 -225.5927987991 0.290E-03 0.6502581582 0.0204812551 11209.4370
104 -225.5928218022 0.288E-03 0.6504089025 0.0204849369 11227.4419
105 -225.5927176951 0.293E-03 0.6497400089 0.0204686003 11304.7870
107 -225.5927993836 0.299E-03 0.6501836276 0.0204838514 11363.1120
108 -225.5927890744 0.297E-03 0.6501329205 0.0204824421 11365.7718
109 -225.5927904141 0.294E-03 0.6500911080 0.0204839012 11431.6260
111 -225.5927847234 0.292E-03 0.6500942733 0.0204822296 11607.9760
112 -225.5927765990 0.289E-03 0.6499909813 0.0204820853 11624.4782
113 -225.5927936209 0.287E-03 0.6500284360 0.0204867779 11710.1710
114 -225.5928454855 0.277E-03 0.6503614892 0.0204952997 11734.3660
117 -225.5928567034 0.270E-03 0.6505058210 0.0204953832 11778.8980
118 -225.5928317187 0.269E-03 0.6504358775 0.0204895488 11800.0779
119 -225.5928346248 0.267E-03 0.6504149593 0.0204909271 11845.9714
120 -225.5928098628 0.266E-03 0.6502467193 0.0204873484 11953.4064
121 -225.5928001039 0.264E-03 0.6501936249 0.0204855563 11993.7629
122 -225.5928517108 0.267E-03 0.6505425773 0.0204932752 12049.6579
123 -225.5928800509 0.266E-03 0.6506695910 0.0204993198 12215.1440
125 -225.5928308296 0.264E-03 0.6504287000 0.0204894394 12365.2290
126 -225.5928277363 0.262E-03 0.6504324078 0.0204881925 12436.4041
128 -225.5929025779 0.256E-03 0.6509769232 0.0204975555 12480.3919
129 -225.5929238411 0.255E-03 0.6511383198 0.0205005095 12525.2430
131 -225.5929708792 0.255E-03 0.6513809781 0.0205097977 12599.6951
134 -225.5930334482 0.255E-03 0.6518489329 0.0205180051 12716.6961
135 -225.5930422579 0.253E-03 0.6519589902 0.0205181689 12776.0310
137 -225.5930693743 0.250E-03 0.6521586146 0.0205212754 12946.7629
139 -225.5931001983 0.251E-03 0.6522655722 0.0205289553 12966.2410
140 -225.5931093274 0.249E-03 0.6523359619 0.0205306199 12976.6592
141 -225.5930981470 0.247E-03 0.6522378558 0.0205295379 13072.2163
143 -225.5931048137 0.245E-03 0.6522254657 0.0205322808 13242.8569
145 -225.5930699427 0.244E-03 0.6519230165 0.0205290424 13309.7949
147 -225.5929595980 0.243E-03 0.6512430175 0.0205113137 13359.6988
148 -225.5929935245 0.244E-03 0.6514424549 0.0205171587 13403.4780
150 -225.5929706564 0.241E-03 0.6513381466 0.0205123415 13438.0220
151 -225.5929582883 0.240E-03 0.6512815760 0.0205096155 13548.8420
152 -225.5929592900 0.238E-03 0.6513484496 0.0205083937 13617.3239
153 -225.5929464067 0.237E-03 0.6512783710 0.0205059553 13719.6409
154 -225.5929680150 0.237E-03 0.6513876133 0.0205109540 13783.8315
157 -225.5929833289 0.234E-03 0.6515160617 0.0205120019 13916.9423
158 -225.5929793012 0.233E-03 0.6514799823 0.0205112547 13996.7320
160 -225.5929828580 0.230E-03 0.6515763921 0.0205100564 14042.5099
161 -225.5929622449 0.230E-03 0.6514347221 0.0205067136 14092.2159
162 -225.5929613467 0.228E-03 0.6514253295 0.0205067072 14113.4519
165 -225.5929692924 0.225E-03 0.6515291050 0.0205069563 14192.0389
166 -225.5929517199 0.224E-03 0.6513979095 0.0205043510 14229.4363
167 -225.5929761466 0.224E-03 0.6514991128 0.0205101675 14247.6276
168 -225.5930232975 0.228E-03 0.6517570096 0.0205190350 14320.8071
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.885490 GB ] [ VIRT MEM : 17.092987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40556.467987 s ] [ CPU TIME: 2841135.659977 s ] <<<<< ..
* Number of generators 10480503
.. >>>>> [ RES MEM : 11.885490 GB ] [ VIRT MEM : 17.092987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40556.490846 s ] [ CPU TIME: 2841135.682722 s ] <<<<< ..
* Number of selectors 10480503
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8536384432867656
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48025232
# PT2 -0.11284138 0.00022135
# rPT2 -0.11057131 0.00021690
#
# E+PT2 -225.59309370 0.00022135
# E+rPT2 -225.59082364 0.00021690
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.526611489600436E-003
E = -225.480252320605
Variance = 0.652206848805533
PT norm = 0.143283954309224
PT2 = -0.112841375826117
rPT2 = -0.110571314500964
E+PT2 = -225.593093696432 +/- 2.213493440462090E-004
E+rPT2 = -225.590823635106 +/- 2.168963977613159E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.074825802104
Vee = 238.873606827555
Vecp = 0.000000000000000E+000
T = 225.216616932880
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1122 -225.60413086
-0.1140 -225.59110913
-0.1155 -225.58937151
-0.1178 -225.60533557
-0.1245 -225.61669943
-0.1410 -225.61621580
-0.1710 -225.61387029
=========== ===================
* Number of unique beta determinants 1408673
* Number of unique alpha determinants 1429002
.. >>>>> [ RES MEM : 13.618465 GB ] [ VIRT MEM : 21.090057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42965.732822 s ] [ CPU TIME: 3008552.820733 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 32.03411827608943
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4802523209 0.004527 0.509E-03
2 -225.4827143497 0.005493 0.252E-04
3 -225.4827576254 0.005539 0.595E-05
4 -225.4827643505 0.005569 0.156E-06
5 -225.4827648797 0.005576 0.263E-07
6 -225.4827649391 0.005577 0.543E-08
7 -225.4827649541 0.005578 0.118E-08
8 -225.4827649579 0.005579 0.233E-09
9 -225.4827649586 0.005579 0.449E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 32.998127 GB ] [ VIRT MEM : 45.154526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64482.101402 s ] [ CPU TIME: 4503146.673605 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.467018 GB ] [ VIRT MEM : 20.933315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64484.015457 s ] [ CPU TIME: 4503154.171736 s ] <<<<< ..
* Energy of state 1 -225.4827649586250
* S^2 of state 1 0.5579368379505713E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.906097 GB ] [ VIRT MEM : 18.105614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64735.770348 s ] [ CPU TIME: 4506251.003799 s ] <<<<< ..
* Number of generators 20959975
.. >>>>> [ RES MEM : 12.906097 GB ] [ VIRT MEM : 18.105614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64735.815728 s ] [ CPU TIME: 4506254.263597 s ] <<<<< ..
* Number of selectors 20959975
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4827649586250
.. >>>>> [ RES MEM : 16.462627 GB ] [ VIRT MEM : 21.664532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64751.624676 s ] [ CPU TIME: 4506936.095429 s ] <<<<< ..
* Number of generators 20959975
.. >>>>> [ RES MEM : 16.462627 GB ] [ VIRT MEM : 21.664532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64751.668359 s ] [ CPU TIME: 4506936.138946 s ] <<<<< ..
* Number of selectors 20959975
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 22149582
* Number of fragmented tasks 26605
* Number of threads for PT2 72
* Memory (Gb) 20.17829210404307
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5941067728 0.472E-02 0.6463743271 0.0201605264 1874.0550
4 -225.5954335168 0.343E-02 0.6539344103 0.0204158861 2398.0326
5 -225.5950545443 0.262E-02 0.6524415038 0.0203369731 2778.3056
6 -225.5938827075 0.245E-02 0.6437236030 0.0201747658 3178.0307
7 -225.5939504778 0.205E-02 0.6438575046 0.0201942431 3677.7935
8 -225.5935608916 0.183E-02 0.6422303381 0.0200906133 3996.5174
9 -225.5937702806 0.164E-02 0.6436469521 0.0201229635 4485.9577
10 -225.5941756939 0.152E-02 0.6463870071 0.0201874630 4759.0585
11 -225.5939019145 0.140E-02 0.6445702281 0.0201491679 4875.7978
12 -225.5937455082 0.130E-02 0.6443437654 0.0201023595 5189.8493
13 -225.5935168941 0.122E-02 0.6430962387 0.0200602108 5429.3476
14 -225.5936057254 0.113E-02 0.6432475299 0.0200855979 5826.5325
15 -225.5932665223 0.111E-02 0.6408706446 0.0200375723 6138.8537
17 -225.5935864289 0.104E-02 0.6420280002 0.0201170132 6425.6418
18 -225.5937855864 0.100E-02 0.6429277023 0.0201596128 6556.2776
19 -225.5936904649 0.938E-03 0.6424046165 0.0201447381 7022.1455
20 -225.5936428567 0.891E-03 0.6422257039 0.0201352014 7366.1534
21 -225.5935862596 0.848E-03 0.6417361054 0.0201279564 7459.4149
22 -225.5935399753 0.839E-03 0.6420205231 0.0201049139 7734.1335
23 -225.5935069036 0.802E-03 0.6420844197 0.0200934507 7877.9786
24 -225.5934739463 0.768E-03 0.6422996211 0.0200762866 8202.5314
26 -225.5932979581 0.732E-03 0.6413847213 0.0200451465 8295.5107
27 -225.5931693804 0.702E-03 0.6406419703 0.0200237917 8805.3115
28 -225.5930067175 0.696E-03 0.6397521607 0.0199921654 9120.6845
29 -225.5930938546 0.677E-03 0.6402795253 0.0200060154 9413.0517
30 -225.5931622127 0.658E-03 0.6409711319 0.0200100856 9622.8618
31 -225.5929899807 0.659E-03 0.6398081778 0.0199832160 9651.3096
32 -225.5931808653 0.667E-03 0.6409158975 0.0200154492 10002.6887
33 -225.5933178350 0.678E-03 0.6414162508 0.0200483839 10310.3836
34 -225.5933760958 0.660E-03 0.6418480095 0.0200570671 10568.9819
35 -225.5933551086 0.641E-03 0.6417067980 0.0200537351 10618.2805
36 -225.5933307809 0.623E-03 0.6415066251 0.0200519855 10943.1701
37 -225.5933665031 0.607E-03 0.6417267285 0.0200558664 11132.1007
39 -225.5936211283 0.579E-03 0.6433425356 0.0200986649 11307.9860
40 -225.5935785108 0.566E-03 0.6429241405 0.0200949983 11381.9051
41 -225.5935844519 0.552E-03 0.6427420177 0.0201005722 11768.4325
42 -225.5936092875 0.519E-03 0.6427565760 0.0201092534 12115.3054
43 -225.5935095249 0.516E-03 0.6421345898 0.0200920709 12440.6249
45 -225.5934211707 0.499E-03 0.6417222605 0.0200729238 12609.2115
47 -225.5933442270 0.476E-03 0.6416383440 0.0200508258 12937.8946
48 -225.5933549153 0.466E-03 0.6418957802 0.0200467570 13046.0087
49 -225.5932760203 0.463E-03 0.6413964856 0.0200331211 13164.9396
50 -225.5932038906 0.455E-03 0.6407837383 0.0200276955 13399.7615
51 -225.5931988355 0.446E-03 0.6406636591 0.0200290868 13516.7116
52 -225.5932724743 0.444E-03 0.6411863624 0.0200395647 13693.9887
54 -225.5932616924 0.434E-03 0.6410884847 0.0200383979 13872.3546
55 -225.5932496793 0.426E-03 0.6408599761 0.0200412159 13987.5486
58 -225.5932446657 0.396E-03 0.6410385187 0.0200349763 14213.3886
59 -225.5931720574 0.396E-03 0.6404356263 0.0200267173 14257.8215
60 -225.5931291699 0.391E-03 0.6401104177 0.0200205746 14370.0079
61 -225.5930798934 0.388E-03 0.6398165211 0.0200117931 14470.0916
63 -225.5932206402 0.389E-03 0.6405652570 0.0200383870 14768.2722
64 -225.5932177847 0.382E-03 0.6404439452 0.0200404006 14811.3666
65 -225.5932577947 0.379E-03 0.6407905669 0.0200454165 14907.4765
67 -225.5932753168 0.370E-03 0.6407801084 0.0200508705 15027.6755
68 -225.5933202937 0.367E-03 0.6410335893 0.0200582489 15126.7585
69 -225.5934738159 0.356E-03 0.6420350998 0.0200823688 15271.0626
70 -225.5934777477 0.351E-03 0.6420510058 0.0200832374 15367.3011
71 -225.5934729875 0.346E-03 0.6419272229 0.0200852915 15540.1921
72 -225.5934489106 0.342E-03 0.6417428982 0.0200821188 15601.1165
73 -225.5935277979 0.347E-03 0.6422678815 0.0200941640 15605.4665
74 -225.5935063478 0.343E-03 0.6422690383 0.0200868599 15834.7822
75 -225.5934697942 0.340E-03 0.6421008010 0.0200792768 15874.1945
76 -225.5935246668 0.339E-03 0.6424644865 0.0200874208 15895.9506
77 -225.5935318544 0.335E-03 0.6424162437 0.0200915701 16184.3444
78 -225.5935506894 0.331E-03 0.6425386355 0.0200944303 16242.1773
79 -225.5935743254 0.328E-03 0.6428127215 0.0200954176 16286.5046
80 -225.5935396635 0.325E-03 0.6425392019 0.0200907174 16567.9788
81 -225.5935100635 0.323E-03 0.6423717866 0.0200856305 16681.9705
83 -225.5935467070 0.318E-03 0.6427420616 0.0200878683 16808.4085
84 -225.5935432739 0.315E-03 0.6426152398 0.0200903111 16858.7367
85 -225.5936424134 0.327E-03 0.6432849007 0.0201051275 16927.9465
86 -225.5937166538 0.332E-03 0.6436673806 0.0201194639 17164.3587
88 -225.5936387458 0.329E-03 0.6430705967 0.0201099478 17314.8307
89 -225.5936741448 0.327E-03 0.6432948666 0.0201155648 17383.0366
90 -225.5936365132 0.326E-03 0.6430207870 0.0201103751 17515.1206
91 -225.5936429531 0.322E-03 0.6431854795 0.0201084737 17644.1526
92 -225.5935681705 0.328E-03 0.6426077716 0.0200988755 17678.9327
93 -225.5935878129 0.325E-03 0.6427294872 0.0201017707 17763.1975
94 -225.5935450503 0.324E-03 0.6424481762 0.0200949764 17890.7545
95 -225.5935369342 0.321E-03 0.6424665076 0.0200919984 18016.1075
97 -225.5935992109 0.319E-03 0.6428394619 0.0201022817 18059.7946
98 -225.5936668184 0.323E-03 0.6432726468 0.0201129702 18331.9185
101 -225.5935951185 0.317E-03 0.6427296281 0.0201031526 18335.2215
103 -225.5935663080 0.311E-03 0.6425121035 0.0200993512 18562.1495
104 -225.5935331035 0.310E-03 0.6422643653 0.0200946338 18619.1365
105 -225.5934677874 0.309E-03 0.6419149371 0.0200819323 18816.1506
106 -225.5934627130 0.306E-03 0.6418788317 0.0200810359 18998.5316
110 -225.5934618078 0.296E-03 0.6418388891 0.0200813735 19084.1317
111 -225.5934829629 0.294E-03 0.6420731865 0.0200825175 19233.6476
112 -225.5934993492 0.292E-03 0.6422035564 0.0200848057 19536.9586
114 -225.5935480463 0.289E-03 0.6424529543 0.0200944226 19547.8238
115 -225.5935316684 0.292E-03 0.6423941267 0.0200906012 19607.8716
116 -225.5935341124 0.289E-03 0.6423486606 0.0200931909 19747.4015
118 -225.5935109030 0.286E-03 0.6421581239 0.0200906344 19882.3836
119 -225.5935596561 0.288E-03 0.6423982659 0.0201005426 19970.8747
120 -225.5935737966 0.286E-03 0.6425013992 0.0201020415 20039.9186
121 -225.5935372218 0.286E-03 0.6423100771 0.0200950759 20215.5094
123 -225.5935252953 0.282E-03 0.6422583789 0.0200927571 20362.7571
124 -225.5934952150 0.281E-03 0.6420742931 0.0200878544 20604.6615
126 -225.5934911389 0.279E-03 0.6419498386 0.0200896613 20740.0044
127 -225.5934338425 0.279E-03 0.6415948289 0.0200800748 20822.2394
128 -225.5934431228 0.277E-03 0.6416631709 0.0200813715 21053.5401
131 -225.5934516283 0.272E-03 0.6417086144 0.0200825062 21242.9083
132 -225.5934684418 0.270E-03 0.6417869937 0.0200855783 21348.3606
134 -225.5934612896 0.267E-03 0.6416391633 0.0200868258 21399.5916
136 -225.5934014588 0.267E-03 0.6413874564 0.0200729265 21442.5375
137 -225.5933738639 0.266E-03 0.6411924884 0.0200689470 21710.2696
138 -225.5933359508 0.267E-03 0.6409138683 0.0200640757 21817.8665
139 -225.5933545900 0.266E-03 0.6410483937 0.0200664785 21972.4745
143 -225.5933389870 0.260E-03 0.6410358939 0.0200620120 22295.6094
144 -225.5933640440 0.260E-03 0.6412532622 0.0200646363 22338.2677
147 -225.5934005981 0.252E-03 0.6415733350 0.0200684351 22417.1071
148 -225.5933875278 0.251E-03 0.6414972010 0.0200661942 22594.6958
150 -225.5934125415 0.250E-03 0.6418071015 0.0200665235 22737.6398
152 -225.5934517651 0.249E-03 0.6421448173 0.0200706265 22868.9577
153 -225.5934489180 0.247E-03 0.6421514233 0.0200695641 22935.7715
154 -225.5934280970 0.247E-03 0.6420142971 0.0200664383 23039.9905
155 -225.5933828490 0.236E-03 0.6416995715 0.0200599293 23169.5286
156 -225.5933563357 0.236E-03 0.6415271075 0.0200553981 23256.2546
157 -225.5933566364 0.235E-03 0.6415518579 0.0200549527 23342.4146
158 -225.5933666007 0.234E-03 0.6416013256 0.0200567582 23552.4585
160 -225.5933240549 0.233E-03 0.6413320856 0.0200496869 23838.2584
164 -225.5934100993 0.233E-03 0.6418934982 0.0200632264 23891.3636
165 -225.5934112419 0.232E-03 0.6419455849 0.0200624377 23988.7861
167 -225.5934317965 0.231E-03 0.6420322792 0.0200668937 24127.9592
169 -225.5934495338 0.228E-03 0.6421786702 0.0200692259 24192.6276
170 -225.5934400802 0.227E-03 0.6421298626 0.0200674352 24285.9725
171 -225.5934598161 0.226E-03 0.6422419560 0.0200709194 24360.2326
172 -225.5934464856 0.225E-03 0.6421617301 0.0200685966 24459.7568
174 -225.5934579888 0.223E-03 0.6422851819 0.0200693702 24558.3546
175 -225.5934704987 0.222E-03 0.6423889891 0.0200707893 24646.1867
176 -225.5934869950 0.222E-03 0.6424691774 0.0200741855 24686.4724
177 -225.5935135690 0.222E-03 0.6426352466 0.0200784485 24769.4145
179 -225.5935492190 0.221E-03 0.6428159160 0.0200855856 24795.9945
180 -225.5935419338 0.217E-03 0.6427894000 0.0200831566 24854.7500
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.585117 GB ] [ VIRT MEM : 24.778156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89688.145369 s ] [ CPU TIME: 6286846.196656 s ] <<<<< ..
* Number of generators 20959975
.. >>>>> [ RES MEM : 19.585117 GB ] [ VIRT MEM : 24.778156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89688.189855 s ] [ CPU TIME: 6286846.240348 s ] <<<<< ..
* Number of selectors 20959975
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8563552762351927
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48276496
# PT2 -0.11077698 0.00021686
# rPT2 -0.10859602 0.00021259
#
# E+PT2 -225.59354193 0.00021686
# E+rPT2 -225.59136098 0.00021259
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 5.579368379505713E-003
E = -225.482764958625
Variance = 0.642789399991603
PT norm = 0.141715054219292
PT2 = -0.110776975212957
rPT2 = -0.108596024252583
E+PT2 = -225.593541933838 +/- 2.168576682728453E-004
E+rPT2 = -225.591360982878 +/- 2.125882256474716E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.075415859961
Vee = 238.867089073842
Vecp = 0.000000000000000E+000
T = 225.221212106430
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1106 -225.62090289
-0.1122 -225.61372942
-0.1140 -225.60277474
-0.1155 -225.59813103
-0.1178 -225.60637159
-0.1245 -225.61508819
-0.1410 -225.61567763
=========== ===================
* Number of unique beta determinants 2181055
* Number of unique alpha determinants 2188324
.. >>>>> [ RES MEM : 24.103516 GB ] [ VIRT MEM : 32.671059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99147.457599 s ] [ CPU TIME: 6937225.224731 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 62.08977331593633
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4827649593 0.005579 0.898E-03
2 -225.4871059888 0.007125 0.682E-04
3 -225.4871985998 0.007204 0.118E-04
4 -225.4872146865 0.007261 0.364E-06
5 -225.4872159174 0.007269 0.814E-07
6 -225.4872160848 0.007268 0.136E-07
7 -225.4872161271 0.007267 0.290E-08
8 -225.4872161363 0.007268 0.597E-09
9 -225.4872161383 0.007267 0.138E-09
10 -225.4872161387 0.007268 0.228E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.682827 GB ] [ VIRT MEM : 80.719391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194644.451344 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.745552 GB ] [ VIRT MEM : 32.279430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194648.401799 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -225.4872161386884
* S^2 of state 1 0.7267544011466382E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.553288 GB ] [ VIRT MEM : 27.771984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195152.343620 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920989
.. >>>>> [ RES MEM : 22.553288 GB ] [ VIRT MEM : 27.771984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195152.438333 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920989
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4872161386884
.. >>>>> [ RES MEM : 30.054119 GB ] [ VIRT MEM : 35.276718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195189.775420 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920989
.. >>>>> [ RES MEM : 30.054119 GB ] [ VIRT MEM : 35.276718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195189.868106 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920989
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 43113684
* Number of fragmented tasks 26938
* Number of threads for PT2 72
* Memory (Gb) 22.30847632151097
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5926092902 0.115E-02 0.6208578529 0.0188348384 3504.4637
4 -225.5935244969 0.112E-02 0.6239249526 0.0190538155 4320.1982
5 -225.5937749899 0.886E-03 0.6259651805 0.0191006814 5178.1823
6 -225.5945585180 0.109E-02 0.6304444479 0.0192405893 6032.2378
7 -225.5942631664 0.964E-03 0.6275421793 0.0192193546 6809.6395
8 -225.5937388864 0.100E-02 0.6256349774 0.0190981637 7652.0005
9 -225.5934363544 0.925E-03 0.6226959636 0.0190804671 8487.2164
10 -225.5929263914 0.977E-03 0.6181812295 0.0190394198 8714.6617
11 -225.5934526826 0.103E-02 0.6213196448 0.0191270842 9040.0280
12 -225.5936122361 0.974E-03 0.6216263308 0.0191722133 9672.9074
13 -225.5935125586 0.900E-03 0.6219594010 0.0191310174 10234.9184
14 -225.5938663862 0.906E-03 0.6236255700 0.0192061403 10817.1756
15 -225.5939194231 0.828E-03 0.6236514421 0.0192219485 11347.0104
16 -225.5936232619 0.830E-03 0.6211992330 0.0191907758 11614.9065
17 -225.5935175600 0.786E-03 0.6203318892 0.0191775800 11639.9408
18 -225.5936696730 0.757E-03 0.6216073957 0.0191958060 12156.3677
19 -225.5936264214 0.723E-03 0.6214131970 0.0191827560 12871.3734
20 -225.5937316049 0.694E-03 0.6223675693 0.0191930136 13554.7577
21 -225.5938262367 0.667E-03 0.6230003358 0.0192083809 13865.3565
22 -225.5936597040 0.647E-03 0.6217311153 0.0191887965 14099.3178
23 -225.5934761446 0.645E-03 0.6203375788 0.0191667289 14425.2016
24 -225.5933934874 0.623E-03 0.6199706704 0.0191454346 14899.3901
25 -225.5933674613 0.598E-03 0.6199805055 0.0191394072 15292.6745
26 -225.5933595828 0.574E-03 0.6206224565 0.0191201824 15428.5855
27 -225.5931663123 0.599E-03 0.6190868407 0.0190997214 16085.2574
28 -225.5932986146 0.592E-03 0.6202592136 0.0191125466 16758.1897
29 -225.5932795586 0.572E-03 0.6198417658 0.0191157073 17366.7124
30 -225.5936851574 0.687E-03 0.6218919632 0.0191940744 17928.8921
31 -225.5935870520 0.672E-03 0.6217092893 0.0191656576 18181.8075
32 -225.5935915380 0.648E-03 0.6213772881 0.0191768189 18761.1516
33 -225.5935134940 0.632E-03 0.6212939454 0.0191538466 19106.1083
34 -225.5934428278 0.618E-03 0.6208305679 0.0191415299 19683.6394
35 -225.5935737614 0.614E-03 0.6215117725 0.0191649045 20057.5065
36 -225.5936309557 0.599E-03 0.6219419780 0.0191710830 20341.6657
37 -225.5936950136 0.577E-03 0.6224661821 0.0191783627 20605.2995
38 -225.5936410525 0.565E-03 0.6222107815 0.0191688177 20777.7335
39 -225.5936652381 0.550E-03 0.6223518625 0.0191729962 21098.7405
40 -225.5937842281 0.549E-03 0.6230031585 0.0191949405 21425.2684
41 -225.5937195223 0.540E-03 0.6225059602 0.0191875418 21998.4106
42 -225.5936898628 0.528E-03 0.6223658712 0.0191805967 22546.4401
43 -225.5938597925 0.540E-03 0.6233400234 0.0192094871 23166.7315
44 -225.5938463857 0.528E-03 0.6231586404 0.0192089632 23253.7765
45 -225.5938039558 0.517E-03 0.6228098533 0.0192048637 23549.5927
46 -225.5936558797 0.527E-03 0.6219529836 0.0191768487 23759.6845
47 -225.5937501304 0.525E-03 0.6226086041 0.0191908091 24183.1088
48 -225.5939399540 0.548E-03 0.6234837965 0.0192305242 24471.8595
49 -225.5938482956 0.545E-03 0.6228120288 0.0192189455 24737.2395
50 -225.5939338951 0.541E-03 0.6234008802 0.0192314840 25100.3566
51 -225.5939601146 0.530E-03 0.6235196040 0.0192378539 25387.8285
52 -225.5939124039 0.525E-03 0.6233154803 0.0192268359 25639.8919
53 -225.5938636516 0.518E-03 0.6228982883 0.0192228477 25794.6015
54 -225.5938124617 0.510E-03 0.6225128216 0.0192152305 26187.9525
55 -225.5937556898 0.504E-03 0.6221766651 0.0192058627 26403.3365
56 -225.5937877588 0.496E-03 0.6225605103 0.0192065977 26553.2456
57 -225.5937921714 0.487E-03 0.6225479649 0.0192077861 26591.7586
58 -225.5938344891 0.481E-03 0.6227509615 0.0192152369 26901.4355
59 -225.5937875795 0.475E-03 0.6224003022 0.0192090901 27060.3676
60 -225.5938506790 0.471E-03 0.6227559966 0.0192201383 27120.4457
61 -225.5939237905 0.454E-03 0.6232405412 0.0192309931 27443.5374
62 -225.5939189246 0.446E-03 0.6231435616 0.0192315883 27690.4416
63 -225.5939035224 0.439E-03 0.6230774831 0.0192284351 28077.2799
64 -225.5939866274 0.440E-03 0.6233777468 0.0192485550 28220.4625
65 -225.5939793713 0.434E-03 0.6235599762 0.0192410543 28294.3368
67 -225.5940575527 0.425E-03 0.6239132274 0.0192572667 28741.0306
69 -225.5940359869 0.423E-03 0.6237470104 0.0192551848 28993.0324
70 -225.5940641141 0.418E-03 0.6240240239 0.0192569901 29212.0396
71 -225.5939712384 0.422E-03 0.6234497311 0.0192419145 29464.4194
72 -225.5940018138 0.417E-03 0.6236632486 0.0192463435 29618.1703
73 -225.5939760329 0.412E-03 0.6235069993 0.0192418639 29627.9096
74 -225.5939190682 0.411E-03 0.6231075099 0.0192333848 30088.3272
75 -225.5939002921 0.405E-03 0.6231093054 0.0192269739 30461.8176
77 -225.5938400067 0.397E-03 0.6225955681 0.0192210292 30895.4285
78 -225.5938055595 0.393E-03 0.6223017740 0.0192169789 31087.2809
79 -225.5937461898 0.393E-03 0.6219547550 0.0192069618 31252.1916
80 -225.5937363210 0.388E-03 0.6219199942 0.0192045284 31574.7555
81 -225.5937217697 0.383E-03 0.6218654815 0.0192013738 32007.6778
83 -225.5936599486 0.371E-03 0.6216873414 0.0191862909 32133.6805
84 -225.5936371606 0.367E-03 0.6214900410 0.0191837786 32305.8296
85 -225.5936236631 0.363E-03 0.6214136280 0.0191814250 32385.4999
86 -225.5935618247 0.364E-03 0.6209287801 0.0191736859 32612.2938
87 -225.5935129957 0.363E-03 0.6204425708 0.0191700975 32939.4950
88 -225.5935285445 0.360E-03 0.6206183727 0.0191709588 33067.8209
89 -225.5934966111 0.357E-03 0.6204170149 0.0191655943 33158.6215
90 -225.5934510250 0.356E-03 0.6200810149 0.0191592658 33519.4090
91 -225.5934414086 0.352E-03 0.6200304605 0.0191579255 33652.2225
92 -225.5934645766 0.349E-03 0.6202236408 0.0191599827 33827.0725
93 -225.5934496533 0.342E-03 0.6200529639 0.0191598776 33970.9055
94 -225.5934616546 0.338E-03 0.6201554685 0.0191618254 34201.0046
96 -225.5934599816 0.332E-03 0.6201091671 0.0191615948 34384.5845
97 -225.5934829714 0.329E-03 0.6202921086 0.0191646176 34613.7280
98 -225.5934429128 0.328E-03 0.6199684591 0.0191603578 34770.5933
100 -225.5934852407 0.323E-03 0.6202608824 0.0191660996 34849.5285
101 -225.5934840318 0.320E-03 0.6202111166 0.0191671498 35145.8807
103 -225.5934556730 0.315E-03 0.6199434426 0.0191662701 35367.2215
104 -225.5934698836 0.312E-03 0.6201070991 0.0191667498 35739.0968
105 -225.5934636035 0.309E-03 0.6201325209 0.0191640874 35943.2405
106 -225.5934010385 0.312E-03 0.6196523433 0.0191562053 36138.0575
108 -225.5934795483 0.311E-03 0.6200775002 0.0191707212 36347.6155
110 -225.5933918486 0.312E-03 0.6194877938 0.0191572135 36489.9237
111 -225.5933723138 0.310E-03 0.6194186106 0.0191528686 36710.9195
112 -225.5934443897 0.298E-03 0.6198021515 0.0191660239 37091.8174
114 -225.5934889662 0.295E-03 0.6199686323 0.0191765728 37285.9065
115 -225.5934888449 0.293E-03 0.6199360172 0.0191768749 37408.6125
116 -225.5934826656 0.290E-03 0.6199582636 0.0191747262 37666.5204
117 -225.5935006795 0.288E-03 0.6200055951 0.0191793813 37712.9196
119 -225.5934857766 0.284E-03 0.6200565046 0.0191735390 37890.1726
120 -225.5935212046 0.284E-03 0.6202811879 0.0191791355 38078.4565
121 -225.5934951676 0.283E-03 0.6201027474 0.0191750928 38245.7419
122 -225.5934705773 0.282E-03 0.6198745418 0.0191731557 38306.6037
123 -225.5934395558 0.281E-03 0.6196851905 0.0191678277 38634.0262
124 -225.5934515368 0.279E-03 0.6198036474 0.0191688109 38926.3806
125 -225.5933882866 0.273E-03 0.6194057990 0.0191592339 39177.8116
126 -225.5934206123 0.272E-03 0.6195532254 0.0191663658 39460.9984
127 -225.5933923746 0.272E-03 0.6193979003 0.0191612504 39732.5805
128 -225.5933998244 0.270E-03 0.6195208147 0.0191605094 39769.6750
129 -225.5933823941 0.268E-03 0.6193002586 0.0191608831 40055.1210
131 -225.5933415567 0.270E-03 0.6189684771 0.0191561443 40113.1004
132 -225.5933642903 0.269E-03 0.6190596771 0.0191610428 40277.6769
133 -225.5933409858 0.268E-03 0.6188740749 0.0191582377 40367.6941
134 -225.5933294842 0.266E-03 0.6188880961 0.0191548487 40420.6114
135 -225.5933494975 0.265E-03 0.6190064967 0.0191581193 40585.0047
136 -225.5933812568 0.265E-03 0.6192358367 0.0191629410 40687.5826
137 -225.5933489871 0.262E-03 0.6189809264 0.0191591984 41004.0048
138 -225.5933742000 0.262E-03 0.6191353120 0.0191631763 41258.2265
139 -225.5933667306 0.260E-03 0.6190759911 0.0191618653 41538.7299
140 -225.5933750757 0.258E-03 0.6191284805 0.0191629491 41541.0795
142 -225.5934098656 0.259E-03 0.6193824815 0.0191680770 41671.0117
143 -225.5934051197 0.257E-03 0.6193576934 0.0191672474 41930.3225
144 -225.5934016210 0.255E-03 0.6193267480 0.0191671377 42163.3608
145 -225.5933978317 0.253E-03 0.6192663069 0.0191674808 42410.4595
147 -225.5934265781 0.252E-03 0.6194319132 0.0191728416 42504.0306
148 -225.5933795329 0.255E-03 0.6190860741 0.0191664442 42800.0847
149 -225.5933840539 0.249E-03 0.6190805428 0.0191675782 42836.7185
150 -225.5933574690 0.248E-03 0.6189012041 0.0191633224 43050.3429
152 -225.5933448944 0.245E-03 0.6188351435 0.0191612277 43285.7402
153 -225.5933623996 0.244E-03 0.6189066600 0.0191646262 43521.9865
154 -225.5933667611 0.243E-03 0.6189223864 0.0191659901 43681.9229
155 -225.5933789763 0.242E-03 0.6189795032 0.0191686363 43959.7387
156 -225.5934013553 0.241E-03 0.6191592733 0.0191711205 44059.5014
157 -225.5934173470 0.240E-03 0.6192740122 0.0191733860 44238.1200
158 -225.5934094050 0.239E-03 0.6192159558 0.0191721198 44315.1666
159 -225.5934393893 0.235E-03 0.6193427449 0.0191790318 44518.4578
160 -225.5934275875 0.234E-03 0.6192936720 0.0191765106 44721.6806
161 -225.5934431172 0.233E-03 0.6193706688 0.0191795825 44970.3526
163 -225.5934185876 0.231E-03 0.6192160639 0.0191752280 45108.7185
164 -225.5934318211 0.230E-03 0.6193182259 0.0191767951 45209.5285
165 -225.5934237056 0.229E-03 0.6192675321 0.0191757451 45326.7795
166 -225.5934383089 0.228E-03 0.6193856752 0.0191776516 45430.7097
167 -225.5934362565 0.227E-03 0.6193709888 0.0191777037 45625.2654
168 -225.5934403140 0.225E-03 0.6194281355 0.0191773229 45627.3665
169 -225.5934406782 0.224E-03 0.6194747174 0.0191762976 45873.4415
170 -225.5934483704 0.223E-03 0.6195530244 0.0191767856 46033.9195
171 -225.5934149852 0.222E-03 0.6193903386 0.0191709241 46220.3486
172 -225.5934230702 0.220E-03 0.6194703524 0.0191715753 46397.3035
173 -225.5934111544 0.219E-03 0.6193837298 0.0191697663 46427.9451
174 -225.5934212572 0.218E-03 0.6194216064 0.0191720188 46566.6338
175 -225.5934245652 0.217E-03 0.6194943838 0.0191713135 46727.0625
176 -225.5934298815 0.216E-03 0.6195318560 0.0191719374 46844.2296
177 -225.5934474771 0.216E-03 0.6196941889 0.0191735419 46999.8082
179 -225.5934341019 0.213E-03 0.6196395079 0.0191708833 47064.8825
180 -225.5934358836 0.207E-03 0.6197290838 0.0191687933 47118.4847
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 37.305134 GB ] [ VIRT MEM : 51.388042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242580.387669 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920989
.. >>>>> [ RES MEM : 37.305134 GB ] [ VIRT MEM : 51.388042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242580.480167 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920989
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8621551308505244
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48721614
# PT2 -0.10621974 0.00020692
# rPT2 -0.10422194 0.00020302
#
# E+PT2 -225.59343588 0.00020692
# E+rPT2 -225.59143807 0.00020302
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 7.267544011466382E-003
E = -225.487216138688
Variance = 0.619729083793786
PT norm = 0.138451411329078
PT2 = -0.106219744889975
rPT2 = -0.104221936138906
E+PT2 = -225.593435883578 +/- 2.069153251632630E-004
E+rPT2 = -225.591438074827 +/- 2.030236075944647E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.076852577173
Vee = 238.855711513360
Vecp = 0.000000000000000E+000
T = 225.229575204061
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1086 -225.59327495
-0.1106 -225.60022608
-0.1122 -225.60229971
-0.1140 -225.60022677
-0.1155 -225.59844466
-0.1178 -225.60303657
-0.1245 -225.61058798
=========== ===================
* Number of unique beta determinants 3205609
* Number of unique alpha determinants 3187483
.. >>>>> [ RES MEM : 45.044914 GB ] [ VIRT MEM : 54.890980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281892.531495 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 120.7199910953641
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4872161388 0.007268 0.178E-02
2 -225.4956731083 0.009608 0.237E-03
3 -225.4959329226 0.009781 0.279E-04
4 -225.4959807234 0.009917 0.134E-05
5 -225.4959851035 0.009935 0.294E-06
6 -225.4959857773 0.009939 0.528E-07
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