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Add all out for cyclopentadiene
2020-10-28 11:22:31 +01:00
Date: 27/10/2020 21:59:42
===============
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 : cyclopentadiene
Task server running : tcp://172.28.0.116:41279
* mo_num 100
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010864 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001026 s ] [ CPU TIME: 0.153855 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010864 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005139 s ] [ CPU TIME: 0.420853 s ] <<<<< ..
* N_int 2
MO map initialized: 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018867 s ] [ CPU TIME: 1.312401 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021222 s ] [ CPU TIME: 1.465818 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011368 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025702 s ] [ CPU TIME: 1.745693 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029346 s ] [ CPU TIME: 1.980772 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034638 s ] [ CPU TIME: 2.287191 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039208 s ] [ CPU TIME: 2.564243 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011650 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042706 s ] [ CPU TIME: 2.799558 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011650 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044128 s ] [ CPU TIME: 2.897490 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013126 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123403 s ] [ CPU TIME: 6.727855 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013302 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127557 s ] [ CPU TIME: 6.997984 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013325 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130535 s ] [ CPU TIME: 7.191970 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.132782 s ] [ CPU TIME: 7.338094 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 276.099974000000 s
wall time : 4.66793012619019 s ( x 59.1482662627908 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.140476 GB ] [ VIRT MEM : 5.208923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.737894 s ] [ CPU TIME: 279.451736 s ] <<<<< ..
Buffers : 34.28730 MB / core
63.80952 % in 3.30769920349121 s 85.4319725036621 MB
79.04762 % in 5.37904620170593 s 210.252624511719 MB
Molecular integrals provided:
Size of MO map 206.309848785400 MB
Number of MO integrals: 10495373
cpu time : 399.731920000000 s
wall time : 6.82165098190308 s ( x 58.5975332159964 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.113438 GB ] [ VIRT MEM : 6.250111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.615338 s ] [ CPU TIME: 684.494080 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.113438 GB ] [ VIRT MEM : 6.250111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.667591 s ] [ CPU TIME: 688.194990 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.114216 GB ] [ VIRT MEM : 6.250111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.706765 s ] [ CPU TIME: 690.971701 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.114216 GB ] [ VIRT MEM : 6.250111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.707529 s ] [ CPU TIME: 691.026312 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.117233 GB ] [ VIRT MEM : 6.253098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.728469 s ] [ CPU TIME: 692.514142 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.117306 GB ] [ VIRT MEM : 6.253098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.765709 s ] [ CPU TIME: 695.130609 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.117306 GB ] [ VIRT MEM : 6.253098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.766456 s ] [ CPU TIME: 695.184084 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.117554 GB ] [ VIRT MEM : 6.256084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.767579 s ] [ CPU TIME: 695.257336 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.128109 GB ] [ VIRT MEM : 6.275635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.770393 s ] [ CPU TIME: 695.455208 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.128109 GB ] [ VIRT MEM : 6.275635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.771151 s ] [ CPU TIME: 695.508947 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.128109 GB ] [ VIRT MEM : 6.275635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.787327 s ] [ CPU TIME: 696.655743 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.128109 GB ] [ VIRT MEM : 6.275635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.788074 s ] [ CPU TIME: 696.709404 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.006508 GB ] [ VIRT MEM : 8.165550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.316253 s ] [ CPU TIME: 728.789412 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.006508 GB ] [ VIRT MEM : 8.165550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.330696 s ] [ CPU TIME: 729.179440 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.355001 s ] [ CPU TIME: 730.373864 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.355803 s ] [ CPU TIME: 730.429796 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.361640 s ] [ CPU TIME: 730.791919 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.377448 s ] [ CPU TIME: 731.880522 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.383219 s ] [ CPU TIME: 732.281916 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.383970 s ] [ CPU TIME: 732.334310 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.385170 s ] [ CPU TIME: 732.417090 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.385921 s ] [ CPU TIME: 732.469590 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.386269 s ] [ CPU TIME: 732.493676 s ] <<<<< ..
* Nuclear repulsion energy 156.8900158761648
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.387411 s ] [ CPU TIME: 732.572595 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.015141 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.396335 s ] [ CPU TIME: 733.192984 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.015141 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.397056 s ] [ CPU TIME: 733.243150 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.015141 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.398000 s ] [ CPU TIME: 733.308678 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.015579 GB ] [ VIRT MEM : 8.231831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.400503 s ] [ CPU TIME: 733.480505 s ] <<<<< ..
* Energy of state 1 -192.8068445385071
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 8.238083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.481250 s ] [ CPU TIME: 739.137854 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 8.238083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.482094 s ] [ CPU TIME: 739.197932 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.017200 GB ] [ VIRT MEM : 8.241070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.483242 s ] [ CPU TIME: 739.274271 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.017200 GB ] [ VIRT MEM : 8.241070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.483604 s ] [ CPU TIME: 739.300475 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 2.017200 GB ] [ VIRT MEM : 8.241070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.483961 s ] [ CPU TIME: 739.326266 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8068445385071
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 95
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 91 92 93 94 95
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.019367 GB ] [ VIRT MEM : 8.251793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.516030 s ] [ CPU TIME: 740.970364 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.019611 GB ] [ VIRT MEM : 8.251793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.132270 s ] [ CPU TIME: 754.395045 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.020199 GB ] [ VIRT MEM : 8.251793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.138811 s ] [ CPU TIME: 754.847516 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.020264 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.183447 s ] [ CPU TIME: 757.964164 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2438126004707474E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.80684454
# PT2 -0.89193829 0.00000000
# rPT2 -0.60654913 0.00000000
#
# E+PT2 -193.69878283 0.00000000
# E+rPT2 -193.41339367 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.806844538507
Variance = 2.08421821141311
PT norm = 0.685939392513533
PT2 = -0.891938289608820
rPT2 = -0.606549129772240
E+PT2 = -193.698782828116 +/- 0.000000000000000E+000
E+rPT2 = -193.413393668279 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.020264 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.185455 s ] [ CPU TIME: 758.106269 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 = 156.890015876165
Ven = -762.792587179907
Vee = 220.316216756460
Vecp = 0.000000000000000E+000
T = 192.779510008775
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.021465 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.220472 s ] [ CPU TIME: 760.555728 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.021465 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.224032 s ] [ CPU TIME: 760.797777 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.021465 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.227572 s ] [ CPU TIME: 761.037931 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.021702 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.254019 s ] [ CPU TIME: 762.876722 s ] <<<<< ..
* Energy of state 1 -192.8364974609364
* S^2 of state 1 0.2742021383644614E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.021870 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.305164 s ] [ CPU TIME: 766.452897 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.021870 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.305529 s ] [ CPU TIME: 766.478976 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8364974609364
.. >>>>> [ RES MEM : 2.025894 GB ] [ VIRT MEM : 8.254787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.312626 s ] [ CPU TIME: 766.980951 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.025894 GB ] [ VIRT MEM : 8.254787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.312986 s ] [ CPU TIME: 767.006781 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) 0.5455405823886395E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -193.6584748071 0.00 2.0330736194 0.3849058237 0.3914
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.028587 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.784343 s ] [ CPU TIME: 787.323338 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.028587 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.795310 s ] [ CPU TIME: 788.111557 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 0.4532333635465729E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.83649746
# PT2 -0.82197735 0.00000000
# rPT2 -0.59352581 0.00000000
#
# E+PT2 -193.65847481 0.00000000
# E+rPT2 -193.43002327 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.742021383644614E-002
E = -192.836497460936
Variance = 2.03307361938473
PT norm = 0.620407788256486
PT2 = -0.821977346152806
rPT2 = -0.593525806642481
E+PT2 = -193.658474807089 +/- 0.000000000000000E+000
E+rPT2 = -193.430023267579 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.854151255758
Vee = 220.293884596716
Vecp = 0.000000000000000E+000
T = 192.833753321941
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6065 -194.18790175
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.028728 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.867629 s ] [ CPU TIME: 793.265263 s ] <<<<< ..
* Energy of state 1 -192.8601436842181
* S^2 of state 1 0.9982695060040361E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.920704 s ] [ CPU TIME: 797.014174 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.921079 s ] [ CPU TIME: 797.041010 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8601436842181
.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.925444 s ] [ CPU TIME: 797.349526 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.925817 s ] [ CPU TIME: 797.376195 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) 0.5509557947516441E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -193.6292716396 0.00 1.9826050799 0.3347635507 0.3879
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.329837 s ] [ CPU TIME: 813.648945 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.330180 s ] [ CPU TIME: 813.673045 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 0.8251533077297402E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.86014368
# PT2 -0.76912796 0.00000000
# rPT2 -0.57622787 0.00000000
#
# E+PT2 -193.62927164 0.00000000
# E+rPT2 -193.43637155 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 9.982695060040361E-003
E = -192.860143684218
Variance = 1.98260507986463
PT norm = 0.578587548000641
PT2 = -0.769127955369846
rPT2 = -0.576227868198591
E+PT2 = -193.629271639588 +/- 0.000000000000000E+000
E+rPT2 = -193.436371552417 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.905480469300
Vee = 220.275635099744
Vecp = 0.000000000000000E+000
T = 192.879685809173
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5935 -193.64784523
-0.6065 -193.86297310
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.028938 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.369608 s ] [ CPU TIME: 816.389939 s ] <<<<< ..
* Energy of state 1 -192.8724119658274
* S^2 of state 1 0.1026746319039471E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 13
* Number of unique alpha determinants 13
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.029034 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.420797 s ] [ CPU TIME: 819.977705 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.029034 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.421184 s ] [ CPU TIME: 820.005677 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8724119658274
.. >>>>> [ RES MEM : 2.029034 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.425455 s ] [ CPU TIME: 820.311970 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.029034 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.425827 s ] [ CPU TIME: 820.339085 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) 0.5617862194776535E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -193.6180479585 0.00 1.9555102783 0.3168564353 0.6362
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.029762 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.082274 s ] [ CPU TIME: 843.465342 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.029762 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.082640 s ] [ CPU TIME: 843.491151 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 0.1016825550376158
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.87241197
# PT2 -0.74563599 0.00000000
# rPT2 -0.56622421 0.00000000
#
# E+PT2 -193.61804796 0.00000000
# E+rPT2 -193.43863617 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.026746319039471E-002
E = -192.872411965827
Variance = 1.95551027830471
PT norm = 0.562900022486343
PT2 = -0.745635992651754
rPT2 = -0.566224208391648
E+PT2 = -193.618047958479 +/- 0.000000000000000E+000
E+rPT2 = -193.438636174219 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.923448966751
Vee = 220.263824467447
Vecp = 0.000000000000000E+000
T = 192.897196657312
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5762 -193.56681763
-0.5935 -193.62084796
-0.6065 -193.77839878
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.030342 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.130285 s ] [ CPU TIME: 846.745823 s ] <<<<< ..
* Energy of state 1 -192.8849293352112
* S^2 of state 1 0.8478184500074419E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 21
* Number of unique alpha determinants 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.181494 s ] [ CPU TIME: 850.302804 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.181861 s ] [ CPU TIME: 850.329498 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8849293352112
.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.186266 s ] [ CPU TIME: 850.645392 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.186630 s ] [ CPU TIME: 850.671741 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) 0.5834470689296723E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -193.6092553454 0.00 1.9271034591 0.3017819032 0.5293
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.733527 s ] [ CPU TIME: 879.143034 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.733892 s ] [ CPU TIME: 879.166383 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 0.1210221816862064
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.88492934
# PT2 -0.72432601 0.00000000
# rPT2 -0.55641118 0.00000000
#
# E+PT2 -193.60925535 0.00000000
# E+rPT2 -193.44134052 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.478184500074419E-003
E = -192.884929335211
Variance = 1.92710345906419
PT norm = 0.549346796801611
PT2 = -0.724326010179159
rPT2 = -0.556411184103128
E+PT2 = -193.609255345390 +/- 0.000000000000000E+000
E+rPT2 = -193.441340519314 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.926071918928
Vee = 220.243471342678
Vecp = 0.000000000000000E+000
T = 192.907655364875
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5662 -193.59468039
-0.5762 -193.58073283
-0.5935 -193.61029329
-0.6065 -193.73064322
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.030766 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.954899 s ] [ CPU TIME: 894.618991 s ] <<<<< ..
* Energy of state 1 -192.9029004928920
* S^2 of state 1 0.2159150686785975E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 35
* Number of unique alpha determinants 35
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.030956 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.012259 s ] [ CPU TIME: 898.604707 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.030956 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.012625 s ] [ CPU TIME: 898.630935 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9029004928920
.. >>>>> [ RES MEM : 2.030956 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.017483 s ] [ CPU TIME: 898.974279 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.030956 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.017843 s ] [ CPU TIME: 899.000190 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) 0.6267687678337098E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
74 -193.5900007949 0.573E-02 1.8968596206 0.2759862330 1.0227
78 -193.5962091336 0.00 1.8840978838 0.2815181097 1.0228
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.031551 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.058443 s ] [ CPU TIME: 961.071024 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.031551 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.058811 s ] [ CPU TIME: 961.096204 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 0.1488085684782746
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.90290049
# PT2 -0.69330864 0.00000000
# rPT2 -0.54100573 0.00000000
#
# E+PT2 -193.59620913 0.00000000
# E+rPT2 -193.44390622 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.159150686785975E-002
E = -192.902900492892
Variance = 1.88409788379427
PT norm = 0.530582801902399
PT2 = -0.693308640689221
rPT2 = -0.541005730200148
E+PT2 = -193.596209133581 +/- 0.000000000000000E+000
E+rPT2 = -193.443906223092 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.931345196795
Vee = 220.216111768678
Vecp = 0.000000000000000E+000
T = 192.922317059060
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5564 -193.53400811
-0.5662 -193.55509041
-0.5762 -193.56135532
-0.5935 -193.58754248
-0.6065 -193.67804871
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.032646 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.110628 s ] [ CPU TIME: 964.591315 s ] <<<<< ..
* Energy of state 1 -192.9262163198304
* S^2 of state 1 0.3527143187908933E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 60
* Number of unique alpha determinants 60
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.032703 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.170708 s ] [ CPU TIME: 968.674617 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.032703 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.171071 s ] [ CPU TIME: 968.700751 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9262163198304
.. >>>>> [ RES MEM : 2.032703 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.175539 s ] [ CPU TIME: 969.016487 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.032703 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.175899 s ] [ CPU TIME: 969.042389 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) 0.7134121656417847E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
68 -193.5715173511 0.661E-02 1.8339266858 0.2516186480 1.1480
154 -193.5812992179 0.00 1.8270136140 0.2584529023 1.6509
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.032776 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.845220 s ] [ CPU TIME: 1077.385550 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.032776 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.845583 s ] [ CPU TIME: 1077.409150 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 0.1846626569451178
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.92621632
# PT2 -0.65508290 0.00000000
# rPT2 -0.52054622 0.00000000
#
# E+PT2 -193.58129922 0.00000000
# E+rPT2 -193.44676254 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.527143187908933E-002
E = -192.926216319830
Variance = 1.82701361402298
PT norm = 0.508382633755142
PT2 = -0.655082898046005
rPT2 = -0.520546217380692
E+PT2 = -193.581299217876 +/- 0.000000000000000E+000
E+rPT2 = -193.446762537211 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.935324564773
Vee = 220.182354086008
Vecp = 0.000000000000000E+000
T = 192.936738282770
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5410 -193.51943502
-0.5564 -193.52520470
-0.5662 -193.53706039
-0.5762 -193.54429394
-0.5935 -193.56475475
-0.6065 -193.62995142
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.040783 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.943203 s ] [ CPU TIME: 1084.190396 s ] <<<<< ..
* Energy of state 1 -192.9572104902212
* S^2 of state 1 0.3630697074067724E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 114
* Number of unique alpha determinants 114
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.040939 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.999283 s ] [ CPU TIME: 1087.931712 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.040939 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.999646 s ] [ CPU TIME: 1087.957892 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9572104902212
.. >>>>> [ RES MEM : 2.040939 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.004418 s ] [ CPU TIME: 1088.295223 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.040939 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.004776 s ] [ CPU TIME: 1088.320905 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) 0.8866989612579345E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4611156132 0.117 1.7011025689 0.1752444800 1.0420
260 -193.5633882971 0.305E-02 1.7493635023 0.2304734700 2.0885
313 -193.5656539853 0.00 1.7543062078 0.2313505089 2.4830
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.040997 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.503802 s ] [ CPU TIME: 1256.478504 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.040997 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.504189 s ] [ CPU TIME: 1256.503241 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 0.2315499421258380
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.95721049
# PT2 -0.60844350 0.00000000
# rPT2 -0.49412697 0.00000000
#
# E+PT2 -193.56565399 0.00000000
# E+rPT2 -193.45133746 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.630697074067724E-002
E = -192.957210490221
Variance = 1.75430620781756
PT norm = 0.480989094410774
PT2 = -0.608443495100030
rPT2 = -0.494126969276010
E+PT2 = -193.565653985321 +/- 0.000000000000000E+000
E+rPT2 = -193.451337459497 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.932596717712
Vee = 220.129368178453
Vecp = 0.000000000000000E+000
T = 192.956002172873
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5205 -193.53690358
-0.5410 -193.52989847
-0.5564 -193.52968842
-0.5662 -193.53500831
-0.5762 -193.53933484
-0.5935 -193.55249486
-0.6065 -193.59658804
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.744909 s ] [ CPU TIME: 1273.357072 s ] <<<<< ..
* Energy of state 1 -192.9963816235970
* S^2 of state 1 0.3426944670618935E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 197
* Number of unique alpha determinants 197
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.811596 s ] [ CPU TIME: 1277.616049 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.811961 s ] [ CPU TIME: 1277.642321 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9963816235970
.. >>>>> [ RES MEM : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.817096 s ] [ CPU TIME: 1278.004934 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.817464 s ] [ CPU TIME: 1278.031545 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) 0.1233272552490234E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4313396645 0.123 1.5697910750 0.1457470834 1.4521
281 -193.5451889961 0.418E-02 1.6477881397 0.1997037027 2.4743
452 -193.5481410905 0.365E-02 1.6588111748 0.2004940882 3.5372
625 -193.5497110519 0.00 1.6616703610 0.2011994145 4.4905
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.050453 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.332130 s ] [ CPU TIME: 1590.555322 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.050453 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.332519 s ] [ CPU TIME: 1590.582037 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 0.2899015731159138
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.99638162
# PT2 -0.55332943 0.00000000
# rPT2 -0.46064743 0.00000000
#
# E+PT2 -193.54971105 0.00000000
# E+rPT2 -193.45702906 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.426944670618935E-002
E = -192.996381623597
Variance = 1.66167036100822
PT norm = 0.448552577149040
PT2 = -0.553329428259921
rPT2 = -0.460647434219259
E+PT2 = -193.549711051857 +/- 0.000000000000000E+000
E+rPT2 = -193.457029057816 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.931986051831
Vee = 220.067488547967
Vecp = 0.000000000000000E+000
T = 192.978100004102
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4941 -193.53534019
-0.5205 -193.53596859
-0.5410 -193.53287801
-0.5564 -193.53213996
-0.5662 -193.53476687
-0.5762 -193.53731815
-0.5935 -193.54556797
=========== ===================
* Number of unique alpha determinants 336
* Number of unique beta determinants 335
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.383660 s ] [ CPU TIME: 1594.113566 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.384596 s ] [ CPU TIME: 1594.180819 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.385737 s ] [ CPU TIME: 1594.262200 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.386502 s ] [ CPU TIME: 1594.316894 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.386852 s ] [ CPU TIME: 1594.342242 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) 0.2814713865518570E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -192.9964306667 0.034230 0.226E-01
2 -193.0428943632 0.040783 0.175E-02
3 -193.0435030723 0.039181 0.681E-04
4 -193.0435694766 0.039571 0.114E-05
5 -193.0435712321 0.039565 0.247E-07
6 -193.0435712714 0.039572 0.398E-09
7 -193.0435712721 0.039574 0.459E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.051556 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.428812 s ] [ CPU TIME: 1597.341456 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.051556 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.429210 s ] [ CPU TIME: 1597.370230 s ] <<<<< ..
* Energy of state 1 -193.0435712720958
* S^2 of state 1 0.3957400770434857E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.051765 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.677954 s ] [ CPU TIME: 1614.142662 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.051765 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.678318 s ] [ CPU TIME: 1614.168929 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 64
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0435712720958
.. >>>>> [ RES MEM : 2.051765 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.687925 s ] [ CPU TIME: 1614.856325 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.051765 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.688311 s ] [ CPU TIME: 1614.884137 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1926607489585876E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5341373737 0.619E-03 1.5511176748 0.1686136683 2.2050
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.051273 GB ] [ VIRT MEM : 8.403133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.393069 s ] [ CPU TIME: 1796.405682 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.051273 GB ] [ VIRT MEM : 8.403133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.393451 s ] [ CPU TIME: 1796.430664 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 64
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3592432707615377
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.04357127
# PT2 -0.49031065 0.00046956
# rPT2 -0.41960138 0.00040184
#
# E+PT2 -193.53388192 0.00046956
# E+rPT2 -193.46317266 0.00040184
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.957400770434857E-002
E = -193.043571272096
Variance = 1.55058728046509
PT norm = 0.410506175757521
PT2 = -0.490310645294974
rPT2 = -0.419601383706617
E+PT2 = -193.533881917391 +/- 4.695592398043212E-004
E+rPT2 = -193.463172655802 +/- 4.018426045707967E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.932116440161
Vee = 219.995801911097
Vecp = 0.000000000000000E+000
T = 193.002727380804
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4606 -193.52597680
-0.4941 -193.52977788
-0.5205 -193.53168788
-0.5410 -193.53095262
-0.5564 -193.53084342
-0.5662 -193.53255375
-0.5762 -193.53432453
=========== ===================
* Number of unique alpha determinants 551
* Number of unique beta determinants 551
.. >>>>> [ RES MEM : 2.051376 GB ] [ VIRT MEM : 8.403133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.446370 s ] [ CPU TIME: 1799.932530 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) 0.5147397518157959E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.0436424814 0.039583 0.245E-01
2 -193.0983035552 0.043600 0.190E-02
3 -193.0990985478 0.041669 0.829E-04
4 -193.0991877465 0.041989 0.186E-05
5 -193.0991905783 0.041954 0.456E-07
6 -193.0991906548 0.041949 0.817E-09
7 -193.0991906563 0.041951 0.137E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.054749 GB ] [ VIRT MEM : 8.405445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.492367 s ] [ CPU TIME: 1803.176786 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.054749 GB ] [ VIRT MEM : 8.405445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.492750 s ] [ CPU TIME: 1803.204659 s ] <<<<< ..
* Energy of state 1 -193.0991906563318
* S^2 of state 1 0.4195068230039132E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.054134 GB ] [ VIRT MEM : 8.404289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.601934 s ] [ CPU TIME: 1809.048336 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.054134 GB ] [ VIRT MEM : 8.404289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.602315 s ] [ CPU TIME: 1809.075751 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 84
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0991906563318
.. >>>>> [ RES MEM : 2.054134 GB ] [ VIRT MEM : 8.404289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.610075 s ] [ CPU TIME: 1809.631618 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.054134 GB ] [ VIRT MEM : 8.404289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.610459 s ] [ CPU TIME: 1809.659281 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 84
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3312961459159851E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5200167734 0.731E-03 1.4169638230 0.1353693034 3.7873
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.064434 GB ] [ VIRT MEM : 8.414883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.785181 s ] [ CPU TIME: 2102.129670 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.064434 GB ] [ VIRT MEM : 8.414883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.785554 s ] [ CPU TIME: 2102.155514 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 84
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4397200354002292
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.09919066
# PT2 -0.42077767 0.00030760
# rPT2 -0.37062019 0.00027093
#
# E+PT2 -193.51996832 0.00030760
# E+rPT2 -193.46981084 0.00027093
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.195068230039132E-002
E = -193.099190656332
Variance = 1.41705085774098
PT norm = 0.367877573347858
PT2 = -0.420777665170847
rPT2 = -0.370620186577295
E+PT2 = -193.519968321503 +/- 3.075969410727922E-004
E+rPT2 = -193.469810842909 +/- 2.709308148395088E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.942722055875
Vee = 219.919383956627
Vecp = 0.000000000000000E+000
T = 193.034131566751
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4196 -193.52003922
-0.4606 -193.52244989
-0.4941 -193.52532137
-0.5205 -193.52730620
-0.5410 -193.52760248
-0.5564 -193.52795891
-0.5662 -193.52928447
=========== ===================
* Number of unique alpha determinants 962
* Number of unique beta determinants 962
.. >>>>> [ RES MEM : 2.064713 GB ] [ VIRT MEM : 8.414883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.840000 s ] [ CPU TIME: 2105.899247 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) 0.9756635874509811E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.0992590745 0.041881 0.246E-01
2 -193.1588069880 0.039592 0.168E-02
3 -193.1596226809 0.037876 0.712E-04
4 -193.1597108170 0.038110 0.110E-05
5 -193.1597129546 0.038074 0.285E-07
6 -193.1597130105 0.038071 0.650E-09
7 -193.1597130119 0.038071 0.149E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.071480 GB ] [ VIRT MEM : 8.420639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.899650 s ] [ CPU TIME: 2110.158373 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.070251 GB ] [ VIRT MEM : 8.418339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.900245 s ] [ CPU TIME: 2110.200887 s ] <<<<< ..
* Energy of state 1 -193.1597130118824
* S^2 of state 1 0.3807106226158287E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.069633 GB ] [ VIRT MEM : 8.417183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.077200 s ] [ CPU TIME: 2118.785876 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.069633 GB ] [ VIRT MEM : 8.417183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.077593 s ] [ CPU TIME: 2118.814070 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1597130118824
.. >>>>> [ RES MEM : 2.068382 GB ] [ VIRT MEM : 8.416801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.084649 s ] [ CPU TIME: 2119.313154 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.068382 GB ] [ VIRT MEM : 8.416801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.085021 s ] [ CPU TIME: 2119.339831 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6085597872734070E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5134361674 0.490E-03 1.2769545676 0.1055457738 7.1582
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.132153 GB ] [ VIRT MEM : 8.471684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.967958 s ] [ CPU TIME: 2674.405668 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.132153 GB ] [ VIRT MEM : 8.471684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.968326 s ] [ CPU TIME: 2674.432484 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5236880169814766
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.15971301
# PT2 -0.35328513 0.00037639
# rPT2 -0.31960404 0.00034051
#
# E+PT2 -193.51299814 0.00037639
# E+rPT2 -193.47931705 0.00034051
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.807106226158287E-002
E = -193.159713011882
Variance = 1.27592379405896
PT norm = 0.324628736586855
PT2 = -0.353285131108740
rPT2 = -0.319604037798969
E+PT2 = -193.512998142991 +/- 3.763912053804761E-004
E+rPT2 = -193.479317049681 +/- 3.405072516187899E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.960736717554
Vee = 219.839865274947
Vecp = 0.000000000000000E+000
T = 193.071142554560
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3706 -193.53887117
-0.4196 -193.53055703
-0.4606 -193.52858288
-0.4941 -193.52882579
-0.5205 -193.52941767
-0.5410 -193.52932707
-0.5564 -193.52938001
=========== ===================
* Number of unique alpha determinants 1701
* Number of unique beta determinants 1700
.. >>>>> [ RES MEM : 2.131054 GB ] [ VIRT MEM : 8.469765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.034608 s ] [ CPU TIME: 2679.128537 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) 0.1872991770505905E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.1597330924 0.038071 0.227E-01
2 -193.2200320914 0.031599 0.139E-02
3 -193.2208199597 0.030232 0.715E-04
4 -193.2209152887 0.030325 0.120E-05
5 -193.2209177261 0.030299 0.507E-07
6 -193.2209178134 0.030295 0.157E-08
7 -193.2209178165 0.030295 0.385E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.141171 GB ] [ VIRT MEM : 8.485153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.162497 s ] [ CPU TIME: 2688.313793 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.137497 GB ] [ VIRT MEM : 8.478264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.163503 s ] [ CPU TIME: 2688.386595 s ] <<<<< ..
* Energy of state 1 -193.2209178165056
* S^2 of state 1 0.3029489641551163E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.141083 GB ] [ VIRT MEM : 8.478264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.464814 s ] [ CPU TIME: 2702.092175 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.141083 GB ] [ VIRT MEM : 8.478264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.465227 s ] [ CPU TIME: 2702.121716 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -193.2209178165056
.. >>>>> [ RES MEM : 2.134651 GB ] [ VIRT MEM : 8.473675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.475269 s ] [ CPU TIME: 2702.832781 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.134651 GB ] [ VIRT MEM : 8.473675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.475662 s ] [ CPU TIME: 2702.861032 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10596
* Number of fragmented tasks 356
* Number of threads for PT2 72
* Memory (Gb) 0.1163445293903351
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5113233433 0.751E-03 1.1326020277 0.0798003386 7.1647
8 -193.5104779914 0.661E-03 1.1279646534 0.0796491194 8.6117
10 -193.5103711510 0.522E-03 1.1280537390 0.0795985751 9.6617
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.281837 GB ] [ VIRT MEM : 8.610786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.415763 s ] [ CPU TIME: 3478.840713 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.281837 GB ] [ VIRT MEM : 8.610786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.416172 s ] [ CPU TIME: 3478.869784 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 0.6057932460451445
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.22091782
# PT2 -0.28989111 0.00045244
# rPT2 -0.26848918 0.00041903
#
# E+PT2 -193.51080892 0.00045244
# E+rPT2 -193.48940699 0.00041903
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.029489641551163E-002
E = -193.220917816506
Variance = 1.12968890786845
PT norm = 0.282333928296278
PT2 = -0.289891107510405
rPT2 = -0.268489178112032
E+PT2 = -193.510808924016 +/- 4.524360649797151E-004
E+rPT2 = -193.489406994618 +/- 4.190338512894375E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.992008261337
Vee = 219.773115031031
Vecp = 0.000000000000000E+000
T = 193.107959537636
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3196 -193.54240608
-0.3706 -193.54082917
-0.4196 -193.53574187
-0.4606 -193.53333681
-0.4941 -193.53263144
-0.5205 -193.53248961
-0.5410 -193.53210228
=========== ===================
* Number of unique alpha determinants 3005
* Number of unique beta determinants 3003
.. >>>>> [ RES MEM : 2.283222 GB ] [ VIRT MEM : 8.610786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.514854 s ] [ CPU TIME: 3485.776270 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) 0.3616245836019516E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.2209336420 0.030278 0.196E-01
2 -193.2789580832 0.023578 0.104E-02
3 -193.2796995993 0.022729 0.807E-04
4 -193.2798017223 0.022824 0.142E-05
5 -193.2798046694 0.022812 0.675E-07
6 -193.2798047902 0.022808 0.256E-08
7 -193.2798047954 0.022808 0.769E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.303917 GB ] [ VIRT MEM : 8.633938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.854007 s ] [ CPU TIME: 3509.906285 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.296612 GB ] [ VIRT MEM : 8.620068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.855473 s ] [ CPU TIME: 3510.011863 s ] <<<<< ..
* Energy of state 1 -193.2798047953634
* S^2 of state 1 0.2280760579400434E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.291866 GB ] [ VIRT MEM : 8.614697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.387033 s ] [ CPU TIME: 3535.658363 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.291866 GB ] [ VIRT MEM : 8.614697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.387482 s ] [ CPU TIME: 3535.690876 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -193.2798047953634
.. >>>>> [ RES MEM : 2.293770 GB ] [ VIRT MEM : 8.613251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.401001 s ] [ CPU TIME: 3536.661352 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.293770 GB ] [ VIRT MEM : 8.613251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.401431 s ] [ CPU TIME: 3536.692274 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21388
* Number of fragmented tasks 454
* Number of threads for PT2 72
* Memory (Gb) 0.2272848546504974
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5125884992 0.799E-03 0.9819525603 0.0588497576 9.2347
8 -193.5114646943 0.456E-03 0.9792573994 0.0584581191 11.1897
9 -193.5111758040 0.621E-03 0.9777805462 0.0584024123 12.3161
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.511734 GB ] [ VIRT MEM : 8.813782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.638217 s ] [ CPU TIME: 4549.506692 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.511734 GB ] [ VIRT MEM : 8.813782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.638645 s ] [ CPU TIME: 4549.537730 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 0.6833047106285288
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.27980480
# PT2 -0.23128187 0.00051202
# rPT2 -0.21852196 0.00048377
#
# E+PT2 -193.51108666 0.00051202
# E+rPT2 -193.49832675 0.00048377
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.280760579400434E-002
E = -193.279804795363
Variance = 0.977116871623917
PT norm = 0.241644153472030
PT2 = -0.231281867402409
rPT2 = -0.218521955882552
E+PT2 = -193.511086662766 +/- 5.120192116546482E-004
E+rPT2 = -193.498326751246 +/- 4.837709105208080E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.024457042815
Vee = 219.711210977928
Vecp = 0.000000000000000E+000
T = 193.143425393358
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2685 -193.53733558
-0.3196 -193.53959110
-0.3706 -193.53969188
-0.4196 -193.53696618
-0.4606 -193.53520587
-0.4941 -193.53446427
-0.5205 -193.53415887
=========== ===================
* Number of unique alpha determinants 5350
* Number of unique beta determinants 5349
.. >>>>> [ RES MEM : 2.514473 GB ] [ VIRT MEM : 8.813782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.832332 s ] [ CPU TIME: 4563.259455 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) 0.7025059685111046E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.2798105337 0.022805 0.155E-01
2 -193.3305656946 0.015609 0.661E-03
3 -193.3312273560 0.015144 0.911E-04
4 -193.3313244921 0.015235 0.167E-05
5 -193.3313282889 0.015234 0.798E-07
6 -193.3313284565 0.015232 0.360E-08
7 -193.3313284645 0.015232 0.142E-09
8 -193.3313284648 0.015232 0.540E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.549923 GB ] [ VIRT MEM : 8.867573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.955020 s ] [ CPU TIME: 4643.891849 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.533653 GB ] [ VIRT MEM : 8.839733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.957760 s ] [ CPU TIME: 4644.088961 s ] <<<<< ..
* Energy of state 1 -193.3313284648240
* S^2 of state 1 0.1523211290723354E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.520927 GB ] [ VIRT MEM : 8.821175 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.644384 s ] [ CPU TIME: 4672.501712 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.520927 GB ] [ VIRT MEM : 8.821175 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.644853 s ] [ CPU TIME: 4672.535954 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -193.3313284648240
.. >>>>> [ RES MEM : 2.525536 GB ] [ VIRT MEM : 8.826080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.662519 s ] [ CPU TIME: 4673.803971 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.525536 GB ] [ VIRT MEM : 8.826080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.662986 s ] [ CPU TIME: 4673.837946 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 51623
* Number of fragmented tasks 9004
* Number of threads for PT2 72
* Memory (Gb) 0.4491655051708222
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5157522905 0.704E-03 0.8454749094 0.0427467977 11.2441
6 -193.5158788404 0.771E-03 0.8458920491 0.0427705725 12.7502
7 -193.5152881547 0.893E-03 0.8424085553 0.0426649524 13.8239
8 -193.5152954097 0.770E-03 0.8425630267 0.0426584751 15.4651
9 -193.5155488909 0.725E-03 0.8430043604 0.0427467472 17.0337
11 -193.5153648989 0.643E-03 0.8413010381 0.0427365581 18.8452
13 -193.5154416377 0.565E-03 0.8418108844 0.0427476386 20.1392
14 -193.5153830015 0.526E-03 0.8410948568 0.0427472562 21.4832
15 -193.5153793781 0.430E-03 0.8410719251 0.0427452633 23.2943
18 -193.5154679689 0.417E-03 0.8415048402 0.0427684754 24.9885
20 -193.5150943712 0.382E-03 0.8399228882 0.0426807894 27.2325
22 -193.5150752832 0.366E-03 0.8398006801 0.0426779729 28.8897
24 -193.5149604434 0.366E-03 0.8393235847 0.0426529058 30.5324
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.879425 GB ] [ VIRT MEM : 9.122620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.958616 s ] [ CPU TIME: 6903.441112 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.879425 GB ] [ VIRT MEM : 9.122620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.959092 s ] [ CPU TIME: 6903.474897 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 0.7481355424485128
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.33132846
# PT2 -0.18358281 0.00034628
# rPT2 -0.17607411 0.00033212
#
# E+PT2 -193.51491127 0.00034628
# E+rPT2 -193.50740257 0.00033212
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.523211290723354E-002
E = -193.331328464824
Variance = 0.838982138364750
PT norm = 0.206506942490189
PT2 = -0.183582807831610
rPT2 = -0.176074106890368
E+PT2 = -193.514911272656 +/- 3.462797305655019E-004
E+rPT2 = -193.507402571714 +/- 3.321165800529815E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.039879905605
Vee = 219.648027130056
Vecp = 0.000000000000000E+000
T = 193.170508434560
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2185 -193.54504917
-0.2685 -193.54131378
-0.3196 -193.54119933
-0.3706 -193.54082992
-0.4196 -193.53879820
-0.4606 -193.53729825
-0.4941 -193.53651691
=========== ===================
* Number of unique alpha determinants 10190
* Number of unique beta determinants 10190
.. >>>>> [ RES MEM : 2.882797 GB ] [ VIRT MEM : 9.122620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.466616 s ] [ CPU TIME: 6939.762768 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) 0.1388699971139431
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3313308630 0.015233 0.108E-01
2 -193.3701833216 0.008506 0.319E-03
3 -193.3707333820 0.008276 0.700E-04
4 -193.3707904476 0.008335 0.251E-05
5 -193.3707955764 0.008355 0.235E-06
6 -193.3707959780 0.008358 0.155E-07
7 -193.3707960115 0.008360 0.862E-09
8 -193.3707960134 0.008360 0.534E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.952339 GB ] [ VIRT MEM : 9.225170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.086366 s ] [ CPU TIME: 7199.739612 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.919365 GB ] [ VIRT MEM : 9.169498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.091322 s ] [ CPU TIME: 7200.096066 s ] <<<<< ..
* Energy of state 1 -193.3707960134086
* S^2 of state 1 0.8360245849667894E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.887310 GB ] [ VIRT MEM : 9.132385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.822078 s ] [ CPU TIME: 7264.160436 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.887310 GB ] [ VIRT MEM : 9.132385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.822672 s ] [ CPU TIME: 7264.203174 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -193.3707960134086
.. >>>>> [ RES MEM : 2.896450 GB ] [ VIRT MEM : 9.142174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.852122 s ] [ CPU TIME: 7266.317594 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.896450 GB ] [ VIRT MEM : 9.142174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.852683 s ] [ CPU TIME: 7266.358555 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 110328
* Number of fragmented tasks 12308
* Number of threads for PT2 72
* Memory (Gb) 0.8929268062114716
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5165470742 0.523E-03 0.7125480803 0.0315279830 13.8934
4 -193.5171994293 0.879E-03 0.7133878647 0.0317477008 16.6854
5 -193.5172690681 0.669E-03 0.7137365033 0.0317425125 18.0551
6 -193.5183216273 0.122E-02 0.7185595402 0.0319883110 21.0467
7 -193.5189276489 0.120E-02 0.7220509206 0.0321126986 22.9951
8 -193.5187262970 0.102E-02 0.7212164417 0.0320536413 25.3034
9 -193.5186032105 0.904E-03 0.7209677756 0.0320196175 27.6231
11 -193.5186996945 0.780E-03 0.7209805767 0.0320636653 29.6195
12 -193.5187187737 0.711E-03 0.7213828522 0.0320606510 31.8309
13 -193.5184132535 0.676E-03 0.7203439988 0.0319749630 38.1370
18 -193.5185896968 0.522E-03 0.7213114291 0.0320047878 40.8610
20 -193.5184247098 0.458E-03 0.7205588750 0.0319647414 43.8245
22 -193.5187347907 0.410E-03 0.7221992096 0.0320277283 45.0935
23 -193.5186346258 0.404E-03 0.7218503536 0.0320048686 47.6012
24 -193.5186992841 0.393E-03 0.7222226029 0.0320179203 49.7356
27 -193.5186353385 0.368E-03 0.7223853965 0.0319835038 53.1919
28 -193.5185720784 0.360E-03 0.7221859032 0.0319635037 54.3949
29 -193.5185855103 0.348E-03 0.7222534647 0.0319652902 56.9706
31 -193.5185732568 0.373E-03 0.7223854743 0.0319580507 59.1810
32 -193.5185394567 0.363E-03 0.7220505801 0.0319554357 61.2693
34 -193.5185482813 0.337E-03 0.7222354981 0.0319525770 64.2959
35 -193.5185224359 0.328E-03 0.7220359555 0.0319482100 65.6634
37 -193.5186537248 0.314E-03 0.7226592262 0.0319735789 67.0564
39 -193.5186255569 0.302E-03 0.7224584964 0.0319676151 68.9346
40 -193.5186631460 0.296E-03 0.7227917402 0.0319708532 70.3509
41 -193.5186410242 0.290E-03 0.7227780310 0.0319627837 73.1791
43 -193.5185598168 0.257E-03 0.7219991636 0.0319599877 75.0342
45 -193.5185942259 0.249E-03 0.7223076796 0.0319616685 76.8053
47 -193.5184986969 0.250E-03 0.7216893072 0.0319484119 78.8997
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.532215 GB ] [ VIRT MEM : 9.681210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.076413 s ] [ CPU TIME: 12920.053443 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.532215 GB ] [ VIRT MEM : 9.681210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.076972 s ] [ CPU TIME: 12920.093687 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 0.7971532526037246
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.37079601
# PT2 -0.14770268 0.00025032
# rPT2 -0.14312991 0.00024257
#
# E+PT2 -193.51849870 0.00025032
# E+rPT2 -193.51392592 0.00024257
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 8.360245849667894E-003
E = -193.370796013409
Variance = 0.721689307164252
PT norm = 0.178741186962036
PT2 = -0.147702683508642
rPT2 = -0.143129910180606
E+PT2 = -193.518498696917 +/- 2.503175775404243E-004
E+rPT2 = -193.513925923589 +/- 2.425679177852692E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.013464410135
Vee = 219.571427761757
Vecp = 0.000000000000000E+000
T = 193.181224758805
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1761 -193.54226739
-0.2185 -193.54369648
-0.2685 -193.54197137
-0.3196 -193.54170583
-0.3706 -193.54133729
-0.4196 -193.53979533
-0.4606 -193.53855876
=========== ===================
* Number of unique beta determinants 20574
* Number of unique alpha determinants 20567
.. >>>>> [ RES MEM : 3.525078 GB ] [ VIRT MEM : 9.667473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.746879 s ] [ CPU TIME: 13039.599880 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) 0.2781885229051113
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3707965144 0.008360 0.644E-02
2 -193.3953080283 0.004588 0.311E-03
3 -193.3959032542 0.004733 0.304E-04
4 -193.3959728437 0.005049 0.765E-05
5 -193.3959855125 0.005170 0.135E-05
6 -193.3959874552 0.005194 0.944E-07
7 -193.3959876419 0.005194 0.785E-08
8 -193.3959876602 0.005192 0.944E-09
9 -193.3959876622 0.005191 0.603E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.717106 GB ] [ VIRT MEM : 9.879051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.466670 s ] [ CPU TIME: 14086.815547 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.643890 GB ] [ VIRT MEM : 9.768204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.477308 s ] [ CPU TIME: 14087.580419 s ] <<<<< ..
* Energy of state 1 -193.3959876621861
* S^2 of state 1 0.5190602547546540E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.571960 GB ] [ VIRT MEM : 9.694469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.726493 s ] [ CPU TIME: 14151.638845 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.571960 GB ] [ VIRT MEM : 9.694469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.727292 s ] [ CPU TIME: 14151.695695 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -193.3959876621861
.. >>>>> [ RES MEM : 3.585907 GB ] [ VIRT MEM : 9.709011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.785296 s ] [ CPU TIME: 14155.843396 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.585907 GB ] [ VIRT MEM : 9.709011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.786039 s ] [ CPU TIME: 14155.897226 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 217657
* Number of fragmented tasks 14988
* Number of threads for PT2 72
* Memory (Gb) 1.780449408292770
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5206696149 0.123E-02 0.6439692950 0.0254408820 25.5160
4 -193.5201515409 0.100E-02 0.6397782844 0.0253718126 30.1444
5 -193.5198100515 0.939E-03 0.6376497462 0.0253061882 34.4568
6 -193.5202342568 0.878E-03 0.6390008252 0.0254312964 36.5808
7 -193.5207113698 0.867E-03 0.6407041382 0.0255581638 39.5419
8 -193.5204794262 0.784E-03 0.6388555167 0.0255320839 42.8852
9 -193.5213757971 0.110E-02 0.6438471963 0.0256928842 49.8981
10 -193.5219215243 0.113E-02 0.6466467864 0.0257990610 50.9869
11 -193.5216187491 0.107E-02 0.6448890179 0.0257506193 53.2445
12 -193.5218799437 0.102E-02 0.6461942254 0.0258012744 54.7390
13 -193.5216160963 0.974E-03 0.6448699234 0.0257513967 56.9809
14 -193.5216469047 0.901E-03 0.6454495882 0.0257449892 62.0400
18 -193.5217074162 0.825E-03 0.6450017531 0.0257861970 67.0888
19 -193.5215266793 0.727E-03 0.6441766110 0.0257457634 70.9879
20 -193.5213626954 0.709E-03 0.6431986377 0.0257145009 74.0281
21 -193.5213594745 0.674E-03 0.6429246545 0.0257247869 77.4140
24 -193.5213955828 0.605E-03 0.6428199619 0.0257448955 85.8539
27 -193.5213417483 0.552E-03 0.6422590956 0.0257451940 89.4702
28 -193.5213474741 0.531E-03 0.6422714268 0.0257461869 91.8341
29 -193.5212044141 0.533E-03 0.6412462595 0.0257286779 94.1699
30 -193.5211813234 0.534E-03 0.6412478940 0.0257187352 96.9175
32 -193.5212340111 0.501E-03 0.6415748696 0.0257281340 100.6168
33 -193.5211611195 0.501E-03 0.6411467514 0.0257161730 106.3033
34 -193.5212039388 0.488E-03 0.6415663446 0.0257172591 107.5721
35 -193.5213180963 0.487E-03 0.6422922934 0.0257355286 108.7580
36 -193.5213257285 0.474E-03 0.6424758596 0.0257302881 112.5073
40 -193.5214585567 0.410E-03 0.6434557550 0.0257433545 117.4798
41 -193.5214437001 0.400E-03 0.6433621840 0.0257426419 123.2379
43 -193.5214964984 0.376E-03 0.6437251149 0.0257488837 127.1829
45 -193.5214869504 0.354E-03 0.6436160757 0.0257502688 129.2670
47 -193.5215977738 0.349E-03 0.6443941719 0.0257653897 130.5679
48 -193.5216053568 0.341E-03 0.6442921188 0.0257702803 143.2099
54 -193.5214569956 0.328E-03 0.6432090243 0.0257550039 144.4659
55 -193.5213987797 0.315E-03 0.6428473656 0.0257460849 147.6570
58 -193.5213246854 0.303E-03 0.6424111766 0.0257332566 149.9628
60 -193.5212940015 0.294E-03 0.6422499266 0.0257282391 151.0998
62 -193.5213832993 0.284E-03 0.6427108165 0.0257481022 154.9562
67 -193.5214571177 0.267E-03 0.6430859669 0.0257632237 158.5069
68 -193.5214435287 0.263E-03 0.6429863857 0.0257623204 161.4619
71 -193.5214528531 0.242E-03 0.6430832130 0.0257605675 173.0569
77 -193.5214871999 0.230E-03 0.6433812827 0.0257653859 174.0852
78 -193.5215187100 0.229E-03 0.6436278365 0.0257688473 176.2302
80 -193.5214792739 0.207E-03 0.6434383044 0.0257608899 177.7979
83 -193.5215150857 0.202E-03 0.6435886998 0.0257686043 179.9686
84 -193.5215563432 0.204E-03 0.6438706026 0.0257744569 181.0746
86 -193.5214874491 0.203E-03 0.6434129386 0.0257636151 185.6393
87 -193.5215170956 0.203E-03 0.6436531758 0.0257664787 188.2805
89 -193.5215087023 0.200E-03 0.6435874413 0.0257651503 190.3358
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.432262 GB ] [ VIRT MEM : 10.221275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.729068 s ] [ CPU TIME: 27803.668317 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.432262 GB ] [ VIRT MEM : 10.221275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.729850 s ] [ CPU TIME: 27803.724072 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 0.8276591739943994
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.39598766
# PT2 -0.12552104 0.00020039
# rPT2 -0.12236820 0.00019535
#
# E+PT2 -193.52150870 0.00020039
# E+rPT2 -193.51835587 0.00019535
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.190602547546540E-003
E = -193.395987662186
Variance = 0.643587441299600
PT norm = 0.160515265009376
PT2 = -0.125521040093416
rPT2 = -0.122368204902048
E+PT2 = -193.521508702280 +/- 2.003855407233683E-004
E+rPT2 = -193.518355867088 +/- 1.953522603732067E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.984266972592
Vee = 219.506757721054
Vecp = 0.000000000000000E+000
T = 193.191505713187
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1431 -193.54446568
-0.1761 -193.54316791
-0.2185 -193.54372502
-0.2685 -193.54248659
-0.3196 -193.54216054
-0.3706 -193.54179202
-0.4196 -193.54052890
=========== ===================
* Number of unique beta determinants 41196
* Number of unique alpha determinants 41608
.. >>>>> [ RES MEM : 4.506229 GB ] [ VIRT MEM : 10.287704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 401.713532 s ] [ CPU TIME: 28161.053910 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) 0.5576113797724247
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3959880549 0.005191 0.325E-02
2 -193.4086811454 0.003929 0.411E-03
3 -193.4092591109 0.004455 0.789E-04
4 -193.4094326327 0.005226 0.421E-04
5 -193.4094911950 0.005716 0.191E-05
6 -193.4094961530 0.005788 0.261E-06
7 -193.4094966730 0.005791 0.300E-07
8 -193.4094967335 0.005787 0.311E-08
9 -193.4094967405 0.005787 0.358E-09
10 -193.4094967413 0.005787 0.276E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.851627 GB ] [ VIRT MEM : 10.694458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.835880 s ] [ CPU TIME: 31491.631793 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.544083 GB ] [ VIRT MEM : 10.326771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.891513 s ] [ CPU TIME: 31495.627941 s ] <<<<< ..
* Energy of state 1 -193.4094967413020
* S^2 of state 1 0.5787125914406871E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.546566 GB ] [ VIRT MEM : 10.326771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.132857 s ] [ CPU TIME: 31587.930182 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 4.546566 GB ] [ VIRT MEM : 10.326771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.134012 s ] [ CPU TIME: 31588.013385 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -193.4094967413020
.. >>>>> [ RES MEM : 4.585587 GB ] [ VIRT MEM : 10.366817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.258258 s ] [ CPU TIME: 31596.935726 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 4.585587 GB ] [ VIRT MEM : 10.366817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.259342 s ] [ CPU TIME: 31597.013949 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 415823
* Number of fragmented tasks 16982
* Number of threads for PT2 72
* Memory (Gb) 3.555494585372508
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5202489125 0.127E-02 0.5882048355 0.0219587263 48.1708
4 -193.5217807359 0.188E-02 0.5944999413 0.0222901132 56.1018
5 -193.5213506348 0.145E-02 0.5920669844 0.0222086196 62.3648
6 -193.5226176305 0.179E-02 0.5982338432 0.0224627090 73.3027
7 -193.5224861243 0.150E-02 0.5968717898 0.0224580981 82.1908
9 -193.5229450099 0.116E-02 0.6007438310 0.0224926164 93.0886
13 -193.5233929977 0.900E-03 0.6029113808 0.0225787974 98.6447
14 -193.5237813009 0.922E-03 0.6043713088 0.0226784895 113.9108
15 -193.5239354505 0.895E-03 0.6051228993 0.0227143224 117.4237
18 -193.5239143325 0.763E-03 0.6050967111 0.0227078868 121.9237
20 -193.5236221645 0.661E-03 0.6034375131 0.0226514899 137.9290
22 -193.5237432255 0.608E-03 0.6042907967 0.0226690966 140.9871
25 -193.5239267233 0.559E-03 0.6060280523 0.0226772913 145.8669
26 -193.5238642395 0.540E-03 0.6057137482 0.0226656159 149.1758
27 -193.5239120099 0.522E-03 0.6058359537 0.0226798302 153.9510
28 -193.5240021407 0.477E-03 0.6062809860 0.0226943087 159.2698
29 -193.5241444683 0.482E-03 0.6069090905 0.0227280093 169.6128
30 -193.5239817216 0.494E-03 0.6057517897 0.0227038339 171.0187
32 -193.5238691490 0.463E-03 0.6051176304 0.0226793548 176.7428
34 -193.5237592457 0.447E-03 0.6045816081 0.0226549505 198.6968
39 -193.5236805273 0.414E-03 0.6034029131 0.0226657781 201.2701
41 -193.5235638993 0.383E-03 0.6028212377 0.0226429182 205.6909
42 -193.5236090782 0.377E-03 0.6031360156 0.0226501687 215.0872
45 -193.5235720821 0.345E-03 0.6026500143 0.0226545052 221.1208
48 -193.5232060097 0.337E-03 0.6007753760 0.0225856499 230.1447
50 -193.5233156354 0.316E-03 0.6013060332 0.0226070977 234.4339
52 -193.5233938608 0.309E-03 0.6018644171 0.0226166142 241.1007
54 -193.5232985529 0.305E-03 0.6012591667 0.0226017486 243.4129
55 -193.5232880298 0.279E-03 0.6013607950 0.0225928040 247.8757
56 -193.5232639358 0.275E-03 0.6013153251 0.0225859027 249.9314
60 -193.5233102332 0.269E-03 0.6018690713 0.0225853258 261.0878
61 -193.5233613123 0.265E-03 0.6021417169 0.0225955849 263.7389
63 -193.5234156588 0.260E-03 0.6023959171 0.0226055098 266.9638
68 -193.5233480742 0.246E-03 0.6018427096 0.0225975519 269.7017
70 -193.5233832318 0.236E-03 0.6020622941 0.0226020652 276.9289
74 -193.5234802086 0.222E-03 0.6026179857 0.0226171500 285.8192
75 -193.5235031230 0.220E-03 0.6027306216 0.0226217481 287.1258
76 -193.5235010073 0.217E-03 0.6027524476 0.0226199577 292.0145
80 -193.5235769839 0.222E-03 0.6030319329 0.0226390256 299.7366
84 -193.5235213210 0.219E-03 0.6026223839 0.0226327404 305.1468
85 -193.5235064528 0.217E-03 0.6024998977 0.0226314273 308.4487
87 -193.5235667879 0.218E-03 0.6026818180 0.0226479173 311.6017
89 -193.5235433321 0.220E-03 0.6023218191 0.0226521303 318.2047
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.837807 GB ] [ VIRT MEM : 10.269802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 772.669867 s ] [ CPU TIME: 54427.472199 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 4.837807 GB ] [ VIRT MEM : 10.269802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 772.671015 s ] [ CPU TIME: 54427.553807 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8435512723676190
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.40949674
# PT2 -0.11402217 0.00021870
# rPT2 -0.11149692 0.00021385
#
# E+PT2 -193.52351891 0.00021870
# E+rPT2 -193.52099366 0.00021385
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 5.787125914406871E-003
E = -193.409496741302
Variance = 0.602159014270069
PT norm = 0.150494452062413
PT2 = -0.114022168358506
rPT2 = -0.111496921403032
E+PT2 = -193.523518909661 +/- 2.186968166393192E-004
E+rPT2 = -193.520993662705 +/- 2.138533420909839E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.979085008696
Vee = 219.472174602379
Vecp = 0.000000000000000E+000
T = 193.207397788849
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1224 -193.54804715
-0.1431 -193.54566827
-0.1761 -193.54406603
-0.2185 -193.54414392
-0.2685 -193.54302690
-0.3196 -193.54264069
-0.3706 -193.54225506
=========== ===================
* Number of unique beta determinants 83183
* Number of unique alpha determinants 82400
.. >>>>> [ RES MEM : 4.992760 GB ] [ VIRT MEM : 10.420193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 785.697105 s ] [ CPU TIME: 55361.879253 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) 1.115000694990158
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4094967733 0.005787 0.139E-02
2 -193.4152103376 0.005685 0.208E-03
3 -193.4154769187 0.006124 0.473E-04
4 -193.4155900395 0.006692 0.281E-04
5 -193.4156404072 0.007111 0.215E-05
6 -193.4156464501 0.007168 0.378E-06
7 -193.4156472903 0.007182 0.380E-07
8 -193.4156473856 0.007189 0.419E-08
9 -193.4156473965 0.007197 0.481E-09
10 -193.4156473977 0.007198 0.452E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.601044 GB ] [ VIRT MEM : 11.148727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 910.999159 s ] [ CPU TIME: 64186.707701 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.985809 GB ] [ VIRT MEM : 10.414829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 911.074599 s ] [ CPU TIME: 64191.733465 s ] <<<<< ..
* Energy of state 1 -193.4156473976944
* S^2 of state 1 0.7198366398583163E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.989670 GB ] [ VIRT MEM : 10.414829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 919.390897 s ] [ CPU TIME: 64341.797190 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 4.989670 GB ] [ VIRT MEM : 10.414829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 919.392770 s ] [ CPU TIME: 64341.932106 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -193.4156473976944
.. >>>>> [ RES MEM : 5.067200 GB ] [ VIRT MEM : 10.492851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 919.685797 s ] [ CPU TIME: 64362.977680 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 5.067200 GB ] [ VIRT MEM : 10.492851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 919.687668 s ] [ CPU TIME: 64363.112432 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 827237
* Number of fragmented tasks 18366
* Number of threads for PT2 72
* Memory (Gb) 7.105621498934925
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5214123200 0.246E-02 0.5622531065 0.0208423831 94.6433
4 -193.5221643204 0.185E-02 0.5674250399 0.0209468927 116.8080
5 -193.5222043989 0.144E-02 0.5672608225 0.0209731247 118.7850
6 -193.5225591601 0.122E-02 0.5704351912 0.0209972468 139.4248
7 -193.5236645780 0.154E-02 0.5766071646 0.0211998088 143.9709
8 -193.5237816004 0.136E-02 0.5782461496 0.0211858986 147.2740
9 -193.5240468494 0.123E-02 0.5791952284 0.0212541691 163.6160
10 -193.5241974945 0.111E-02 0.5806654146 0.0212627075 170.4814
11 -193.5243264173 0.101E-02 0.5808157313 0.0213076730 174.9340
12 -193.5244464938 0.944E-03 0.5812638423 0.0213327693 183.5190
14 -193.5241294968 0.847E-03 0.5787755558 0.0212998017 194.3225
15 -193.5241282412 0.788E-03 0.5792706003 0.0212819427 214.0710
19 -193.5245632020 0.762E-03 0.5820759440 0.0213477277 226.7805
20 -193.5246562465 0.720E-03 0.5830323641 0.0213482328 241.0624
24 -193.5243483045 0.660E-03 0.5812814172 0.0212976521 249.5790
25 -193.5242236475 0.645E-03 0.5806375205 0.0212721239 257.8931
27 -193.5241127803 0.601E-03 0.5801695862 0.0212504760 271.0106
28 -193.5242745093 0.602E-03 0.5811720863 0.0212750514 283.1251
29 -193.5243280618 0.577E-03 0.5817858436 0.0212726351 302.7126
31 -193.5241893479 0.548E-03 0.5806517477 0.0212602757 304.5871
32 -193.5241241370 0.534E-03 0.5802187449 0.0212500604 320.1430
34 -193.5243093307 0.525E-03 0.5808992787 0.0212940141 328.6582
35 -193.5244232376 0.523E-03 0.5812280801 0.0213235799 336.0130
37 -193.5246184639 0.521E-03 0.5822310601 0.0213629225 342.9850
38 -193.5245947872 0.507E-03 0.5821943537 0.0213555298 344.6653
40 -193.5246804718 0.490E-03 0.5829115776 0.0213640946 348.4550
41 -193.5245888085 0.486E-03 0.5824082184 0.0213487161 354.5240
42 -193.5245556905 0.466E-03 0.5824785209 0.0213319303 372.3490
45 -193.5243458490 0.440E-03 0.5811753039 0.0212991877 375.7490
46 -193.5243313293 0.430E-03 0.5809969146 0.0213015759 384.9647
47 -193.5242646417 0.426E-03 0.5806697874 0.0212871425 397.5852
49 -193.5242442720 0.404E-03 0.5806870363 0.0212779727 409.9550
50 -193.5243105834 0.402E-03 0.5812195153 0.0212853779 415.2854
52 -193.5242141852 0.391E-03 0.5807115139 0.0212663010 417.8540
53 -193.5241861835 0.384E-03 0.5804335637 0.0212662903 427.0960
56 -193.5241826980 0.365E-03 0.5803432711 0.0212662101 454.3560
63 -193.5242333459 0.337E-03 0.5809346442 0.0212641488 461.2910
67 -193.5241799215 0.333E-03 0.5806348370 0.0212545541 475.2350
70 -193.5242170027 0.315E-03 0.5808775957 0.0212630740 486.3070
71 -193.5241836412 0.313E-03 0.5806210341 0.0212589450 490.0558
74 -193.5241441217 0.301E-03 0.5804014124 0.0212502516 498.2311
76 -193.5241788764 0.295E-03 0.5804992349 0.0212607588 511.4560
80 -193.5242552183 0.293E-03 0.5810386872 0.0212707054 513.9810
81 -193.5243303670 0.299E-03 0.5814658777 0.0212840371 517.9641
83 -193.5243134141 0.292E-03 0.5813866012 0.0212805617 525.6562
84 -193.5243056137 0.287E-03 0.5813724214 0.0212792156 533.1840
85 -193.5242982665 0.284E-03 0.5813376126 0.0212771129 535.8972
87 -193.5242730501 0.279E-03 0.5810987808 0.0212754103 540.6035
89 -193.5243351816 0.276E-03 0.5815028362 0.0212847274 547.1031
90 -193.5243031485 0.275E-03 0.5812429315 0.0212813112 554.3549
93 -193.5243056294 0.260E-03 0.5814088745 0.0212764122 577.7944
97 -193.5243099777 0.255E-03 0.5813926176 0.0212783293 581.3000
104 -193.5242051089 0.249E-03 0.5808163932 0.0212589357 598.7930
105 -193.5241861024 0.247E-03 0.5806548415 0.0212568991 602.6420
107 -193.5241711443 0.243E-03 0.5805218635 0.0212555787 614.5331
111 -193.5241861987 0.239E-03 0.5805819610 0.0212580790 618.3510
113 -193.5242451500 0.240E-03 0.5809528674 0.0212676510 623.3972
114 -193.5242958171 0.243E-03 0.5812494989 0.0212763921 628.3577
117 -193.5242767998 0.237E-03 0.5811734308 0.0212716506 631.3150
118 -193.5242632483 0.236E-03 0.5810726929 0.0212698134 632.9780
120 -193.5243062918 0.235E-03 0.5813183853 0.0212775889 642.5031
123 -193.5242770504 0.231E-03 0.5812448465 0.0212685086 653.3590
125 -193.5242826801 0.228E-03 0.5812992216 0.0212686169 668.2670
126 -193.5242831515 0.226E-03 0.5813188298 0.0212683228 674.9468
131 -193.5243020274 0.215E-03 0.5814540747 0.0212701492 681.5840
132 -193.5243158280 0.214E-03 0.5815403575 0.0212723982 684.4900
134 -193.5242821865 0.213E-03 0.5813398431 0.0212668292 686.1660
135 -193.5242548841 0.213E-03 0.5811528482 0.0212628885 697.9970
137 -193.5242449825 0.210E-03 0.5810631521 0.0212622859 699.7825
138 -193.5242609664 0.209E-03 0.5811379525 0.0212656279 705.3213
139 -193.5242850823 0.208E-03 0.5813556480 0.0212660746 730.7341
145 -193.5243085021 0.209E-03 0.5815276524 0.0212695341 734.4860
146 -193.5243116434 0.207E-03 0.5815769808 0.0212694323 738.2041
147 -193.5243428571 0.204E-03 0.5817526710 0.0212749085 739.3057
148 -193.5243403350 0.203E-03 0.5817147112 0.0212752143 740.7342
150 -193.5243218684 0.201E-03 0.5816088654 0.0212715422 748.6526
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.385307 GB ] [ VIRT MEM : 10.355587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1670.745227 s ] [ CPU TIME: 118102.020781 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 5.385307 GB ] [ VIRT MEM : 10.355587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1670.747054 s ] [ CPU TIME: 118102.152498 s ] <<<<< ..
* Number of selectors 655349
* 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 0.8508794124879471
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41564740
# PT2 -0.10870177 0.00019993
# rPT2 -0.10643700 0.00019576
#
# E+PT2 -193.52434917 0.00019993
# E+rPT2 -193.52208440 0.00019576
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 7.198366398583163E-003
E = -193.415647397694
Variance = 0.581715165138422
PT norm = 0.145869970603541
PT2 = -0.108701769719402
rPT2 = -0.106436998129749
E+PT2 = -193.524349167414 +/- 1.999270035687839E-004
E+rPT2 = -193.522084395824 +/- 1.957615792260533E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.975653822752
Vee = 219.452018183353
Vecp = 0.000000000000000E+000
T = 193.217972365540
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1115 -193.54502829
-0.1224 -193.54718100
-0.1431 -193.54580382
-0.1761 -193.54439145
-0.2185 -193.54433807
-0.2685 -193.54332177
-0.3196 -193.54292716
=========== ===================
* Number of unique beta determinants 160594
* Number of unique alpha determinants 163448
.. >>>>> [ RES MEM : 4.781479 GB ] [ VIRT MEM : 9.856174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1702.006080 s ] [ CPU TIME: 120317.864020 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) 2.221256587654352
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4156474116 0.007198 0.691E-03
2 -193.4185568486 0.007509 0.587E-04
3 -193.4186421209 0.007777 0.130E-04
4 -193.4186630803 0.008018 0.295E-05
5 -193.4186695483 0.008272 0.516E-06
6 -193.4186707308 0.008400 0.115E-06
7 -193.4186709629 0.008462 0.224E-07
8 -193.4186710224 0.008480 0.580E-08
9 -193.4186710355 0.008487 0.783E-09
10 -193.4186710374 0.008488 0.935E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.830212 GB ] [ VIRT MEM : 11.131130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2002.962255 s ] [ CPU TIME: 141316.276581 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.599911 GB ] [ VIRT MEM : 9.664810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2003.099935 s ] [ CPU TIME: 141321.639837 s ] <<<<< ..
* Energy of state 1 -193.4186710373767
* S^2 of state 1 0.8487805231049129E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.526665 GB ] [ VIRT MEM : 9.503464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2019.350208 s ] [ CPU TIME: 141584.769571 s ] <<<<< ..
* Number of generators 1310549
.. >>>>> [ RES MEM : 4.526665 GB ] [ VIRT MEM : 9.503464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2019.353577 s ] [ CPU TIME: 141585.011697 s ] <<<<< ..
* Number of selectors 1310549
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -193.4186710373767
.. >>>>> [ RES MEM : 4.688187 GB ] [ VIRT MEM : 9.668358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2020.123922 s ] [ CPU TIME: 141639.070394 s ] <<<<< ..
* Number of generators 1310549
.. >>>>> [ RES MEM : 4.688187 GB ] [ VIRT MEM : 9.668358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2020.127184 s ] [ CPU TIME: 141639.304749 s ] <<<<< ..
* Number of selectors 1310549
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1591515
* Number of fragmented tasks 18949
* Number of threads for PT2 72
* Memory (Gb) 14.20587153445929
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5214331771 0.147E-02 0.5551955017 0.0199927233 172.2725
4 -193.5238131543 0.279E-02 0.5658715419 0.0205093514 239.8274
6 -193.5243834218 0.175E-02 0.5673966662 0.0206645490 269.1664
7 -193.5250552182 0.163E-02 0.5709508515 0.0207927908 281.5536
8 -193.5250163466 0.142E-02 0.5716431585 0.0207475433 312.6324
9 -193.5253478747 0.129E-02 0.5730297226 0.0208228823 329.6278
10 -193.5255115865 0.116E-02 0.5733620389 0.0208759861 338.6324
12 -193.5253827278 0.959E-03 0.5733758981 0.0208241768 358.7309
13 -193.5251432941 0.878E-03 0.5718334864 0.0207853215 367.8288
15 -193.5252038294 0.769E-03 0.5725596998 0.0207785895 415.4264
19 -193.5254773661 0.678E-03 0.5738626121 0.0208246358 451.0904
21 -193.5255026332 0.613E-03 0.5740880648 0.0208260078 479.0694
23 -193.5258300298 0.601E-03 0.5760661448 0.0208836888 510.5284
28 -193.5259082016 0.608E-03 0.5767090636 0.0208873994 549.5507
30 -193.5261443059 0.596E-03 0.5782395106 0.0209209111 593.3535
32 -193.5261490394 0.547E-03 0.5783558072 0.0209172645 621.1084
33 -193.5263230986 0.558E-03 0.5791980446 0.0209521789 630.9824
34 -193.5263589629 0.543E-03 0.5793198651 0.0209608906 675.2144
41 -193.5260911504 0.451E-03 0.5781165337 0.0208982307 694.1654
43 -193.5260592747 0.416E-03 0.5779922015 0.0208887932 726.5737
45 -193.5260162521 0.400E-03 0.5776098145 0.0208866619 743.3404
46 -193.5260287758 0.394E-03 0.5780059800 0.0208766555 752.7434
48 -193.5260324179 0.414E-03 0.5781027521 0.0208734638 767.2560
49 -193.5259495268 0.402E-03 0.5778098938 0.0208531649 783.1680
50 -193.5259809712 0.395E-03 0.5780740496 0.0208555646 795.2131
51 -193.5259191811 0.392E-03 0.5777588403 0.0208430403 810.8254
58 -193.5256082276 0.375E-03 0.5764334862 0.0207734589 836.2864
62 -193.5254079134 0.369E-03 0.5752196473 0.0207416585 866.6764
64 -193.5255235462 0.368E-03 0.5758991119 0.0207622345 900.6414
69 -193.5255106848 0.343E-03 0.5757717976 0.0207616456 908.8515
75 -193.5253893869 0.316E-03 0.5749463831 0.0207430656 948.2484
80 -193.5254395250 0.301E-03 0.5753439436 0.0207496724 953.6084
82 -193.5254465394 0.300E-03 0.5754612510 0.0207486450 971.3866
83 -193.5253761755 0.299E-03 0.5750410001 0.0207363188 980.8454
84 -193.5254207505 0.299E-03 0.5753005865 0.0207437485 986.3359
86 -193.5253946544 0.294E-03 0.5751058352 0.0207408647 1024.5025
91 -193.5254243285 0.287E-03 0.5754861651 0.0207407809 1048.8390
96 -193.5254790387 0.265E-03 0.5758770388 0.0207474536 1065.8564
100 -193.5255067600 0.261E-03 0.5760010245 0.0207538259 1111.3204
112 -193.5253456411 0.244E-03 0.5750881573 0.0207237469 1138.6284
114 -193.5253567128 0.240E-03 0.5751219635 0.0207267833 1147.8364
118 -193.5253282266 0.234E-03 0.5750297905 0.0207194625 1184.0975
120 -193.5253344759 0.230E-03 0.5750603149 0.0207202719 1211.3745
122 -193.5253702103 0.227E-03 0.5753148751 0.0207251176 1227.1485
128 -193.5253459806 0.217E-03 0.5750952844 0.0207226016 1230.8749
132 -193.5253690250 0.212E-03 0.5751434884 0.0207291535 1269.3805
133 -193.5253671050 0.211E-03 0.5751527963 0.0207279232 1274.7791
139 -193.5253413853 0.207E-03 0.5749246228 0.0207257391 1285.4657
142 -193.5252543695 0.204E-03 0.5744131880 0.0207104407 1341.8644
156 -193.5251337845 0.192E-03 0.5736550585 0.0206900474 1346.8139
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.465309 GB ] [ VIRT MEM : 11.181087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3371.832811 s ] [ CPU TIME: 238179.830279 s ] <<<<< ..
* Number of generators 1310549
.. >>>>> [ RES MEM : 6.465309 GB ] [ VIRT MEM : 11.181087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3371.836181 s ] [ CPU TIME: 238180.072630 s ] <<<<< ..
* Number of selectors 1310549
* 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 0.8540490971176727
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41867104
# PT2 -0.10646275 0.00019249
# rPT2 -0.10430468 0.00018859
#
# E+PT2 -193.52513378 0.00019249
# E+rPT2 -193.52297572 0.00018859
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 8.487805231049129E-003
E = -193.418671037377
Variance = 0.573655058464302
PT norm = 0.143840353936716
PT2 = -0.106462747100481
rPT2 = -0.104304678359038
E+PT2 = -193.525133784477 +/- 1.924873909880993E-004
E+rPT2 = -193.522975715736 +/- 1.885855470762445E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.977974553672
Vee = 219.444354609100
Vecp = 0.000000000000000E+000
T = 193.224933031031
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1064 -193.56657557
-0.1115 -193.55045262
-0.1224 -193.54862857
-0.1431 -193.54657247
-0.1761 -193.54494444
-0.2185 -193.54470400
-0.2685 -193.54369130
=========== ===================
* Number of unique beta determinants 306676
* Number of unique alpha determinants 327492
.. >>>>> [ RES MEM : 5.849804 GB ] [ VIRT MEM : 11.066303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3445.071677 s ] [ CPU TIME: 243327.943981 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) 4.444149274379015
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4186710417 0.008488 0.280E-03
2 -193.4198940673 0.008795 0.107E-04
3 -193.4199154844 0.008766 0.268E-05
4 -193.4199184332 0.008750 0.227E-06
5 -193.4199189875 0.008736 0.384E-07
6 -193.4199190833 0.008730 0.577E-08
7 -193.4199190997 0.008726 0.136E-08
8 -193.4199191024 0.008726 0.198E-09
9 -193.4199191029 0.008727 0.386E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.132465 GB ] [ VIRT MEM : 13.924004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4082.912070 s ] [ CPU TIME: 287710.528485 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.788906 GB ] [ VIRT MEM : 10.992840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4083.181395 s ] [ CPU TIME: 287717.488484 s ] <<<<< ..
* Energy of state 1 -193.4199191029024
* S^2 of state 1 0.8727105053272542E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.510094 GB ] [ VIRT MEM : 10.457672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4116.161109 s ] [ CPU TIME: 288194.211769 s ] <<<<< ..
* Number of generators 2620541
.. >>>>> [ RES MEM : 5.510094 GB ] [ VIRT MEM : 10.457672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4116.167353 s ] [ CPU TIME: 288194.661348 s ] <<<<< ..
* Number of selectors 2620541
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -193.4199191029024
.. >>>>> [ RES MEM : 5.812878 GB ] [ VIRT MEM : 10.763664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4117.793587 s ] [ CPU TIME: 288293.009003 s ] <<<<< ..
* Number of generators 2620541
.. >>>>> [ RES MEM : 5.812878 GB ] [ VIRT MEM : 10.763664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4117.799799 s ] [ CPU TIME: 288293.455347 s ] <<<<< ..
* Number of selectors 2620541
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3093368
* Number of fragmented tasks 19073
* Number of threads for PT2 72
* Memory (Gb) 23.65490852694958
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5264601778 0.102E-02 0.5770014729 0.0205812707 295.8893
4 -193.5256858685 0.109E-02 0.5707027505 0.0205331465 335.7067
5 -193.5254168343 0.876E-03 0.5694653359 0.0204958698 413.3608
6 -193.5258012547 0.814E-03 0.5723975079 0.0205224024 449.2363
7 -193.5253448281 0.832E-03 0.5693331634 0.0204627577 465.1819
8 -193.5260172279 0.108E-02 0.5741982485 0.0205512047 574.3016
10 -193.5254480309 0.943E-03 0.5700521442 0.0204678759 598.9724
11 -193.5256044756 0.865E-03 0.5706555209 0.0205089846 616.7850
12 -193.5256647875 0.790E-03 0.5717342088 0.0204936978 637.4997
13 -193.5252487911 0.731E-03 0.5690676838 0.0204274730 657.9586
14 -193.5250694005 0.700E-03 0.5681394785 0.0203933118 704.7236
15 -193.5249654973 0.659E-03 0.5672772381 0.0203807425 742.9476
18 -193.5253888045 0.608E-03 0.5695064579 0.0204632817 808.4546
20 -193.5249649208 0.604E-03 0.5673323472 0.0203702186 862.0031
22 -193.5251329729 0.603E-03 0.5681153434 0.0204079669 866.7443
24 -193.5250220043 0.580E-03 0.5674675193 0.0203867977 933.4325
25 -193.5250414797 0.556E-03 0.5676545086 0.0203889913 959.5736
27 -193.5251484086 0.628E-03 0.5683744604 0.0204033435 1008.5096
29 -193.5253120013 0.578E-03 0.5692131860 0.0204383941 1063.7886
30 -193.5253701782 0.562E-03 0.5695931949 0.0204462581 1113.4667
32 -193.5254372609 0.511E-03 0.5705112498 0.0204429829 1161.1020
34 -193.5256514648 0.548E-03 0.5716477950 0.0204848705 1193.5986
35 -193.5256846687 0.533E-03 0.5717692561 0.0204927110 1221.2796
39 -193.5256542333 0.492E-03 0.5714736634 0.0204924894 1278.2726
41 -193.5254626307 0.487E-03 0.5700140869 0.0204702901 1313.1538
42 -193.5253751471 0.485E-03 0.5694455941 0.0204563748 1336.8906
43 -193.5252859486 0.482E-03 0.5689097295 0.0204395948 1368.0546
44 -193.5252172547 0.476E-03 0.5684872680 0.0204298076 1390.3666
45 -193.5250969414 0.480E-03 0.5676471296 0.0204139771 1412.5023
47 -193.5252178190 0.483E-03 0.5684579417 0.0204309312 1418.0461
49 -193.5251490533 0.475E-03 0.5684951493 0.0204026565 1450.4752
50 -193.5252117123 0.469E-03 0.5688634355 0.0204136226 1511.3003
54 -193.5254327679 0.466E-03 0.5700747948 0.0204548008 1514.9667
55 -193.5254291503 0.458E-03 0.5699715073 0.0204574160 1548.8326
58 -193.5253299170 0.440E-03 0.5694298988 0.0204381036 1579.6817
62 -193.5253331827 0.423E-03 0.5691734377 0.0204484567 1607.0599
63 -193.5252831258 0.419E-03 0.5688271676 0.0204415158 1610.4386
67 -193.5253642366 0.389E-03 0.5693166180 0.0204546310 1627.5188
68 -193.5253705094 0.384E-03 0.5693245615 0.0204562081 1709.0459
69 -193.5253601314 0.378E-03 0.5692528503 0.0204554537 1717.5177
71 -193.5254254048 0.365E-03 0.5697305318 0.0204650426 1735.5336
74 -193.5253235821 0.356E-03 0.5690313067 0.0204490962 1773.2671
76 -193.5253368093 0.348E-03 0.5690474059 0.0204530881 1792.0620
78 -193.5253626284 0.341E-03 0.5693249318 0.0204528155 1800.3010
79 -193.5253539010 0.337E-03 0.5693410786 0.0204497475 1847.1902
80 -193.5253401073 0.333E-03 0.5692741059 0.0204471727 1863.3167
86 -193.5253537404 0.313E-03 0.5693690720 0.0204480807 1891.0926
89 -193.5253998640 0.311E-03 0.5695394669 0.0204579507 1917.0986
91 -193.5253535383 0.307E-03 0.5693446479 0.0204478885 1926.9777
93 -193.5254061498 0.303E-03 0.5694191171 0.0204645717 1995.9960
98 -193.5253111615 0.294E-03 0.5689158403 0.0204468987 2006.7216
103 -193.5252750812 0.283E-03 0.5686024619 0.0204439469 2050.2961
104 -193.5252405969 0.282E-03 0.5684048325 0.0204373648 2070.1468
105 -193.5252383102 0.280E-03 0.5684130895 0.0204362049 2099.0568
111 -193.5252032538 0.268E-03 0.5682525711 0.0204294269 2103.3487
114 -193.5252302386 0.271E-03 0.5683604649 0.0204353747 2131.3677
115 -193.5252131316 0.269E-03 0.5682273101 0.0204332452 2146.7154
118 -193.5252106654 0.264E-03 0.5682211843 0.0204321306 2169.9966
121 -193.5251829481 0.262E-03 0.5679975924 0.0204291709 2180.7988
122 -193.5252096759 0.255E-03 0.5681070302 0.0204356399 2194.3976
123 -193.5252023521 0.253E-03 0.5680860363 0.0204335353 2208.7486
124 -193.5252235141 0.251E-03 0.5682378093 0.0204365147 2273.3037
126 -193.5252239707 0.248E-03 0.5681850347 0.0204379234 2290.2948
131 -193.5252449581 0.241E-03 0.5683116972 0.0204403665 2294.0457
132 -193.5252357289 0.240E-03 0.5682598195 0.0204384695 2319.6849
136 -193.5252241145 0.237E-03 0.5681612282 0.0204377073 2344.7217
137 -193.5252094718 0.236E-03 0.5680791585 0.0204349847 2367.7466
138 -193.5251649598 0.239E-03 0.5677887140 0.0204280705 2383.5775
139 -193.5251416644 0.238E-03 0.5676353664 0.0204241726 2401.9994
143 -193.5250877639 0.228E-03 0.5674119584 0.0204123561 2444.8036
150 -193.5250429507 0.218E-03 0.5671695845 0.0204044424 2448.6226
151 -193.5250527245 0.217E-03 0.5672420668 0.0204057330 2450.0176
152 -193.5250687272 0.216E-03 0.5673444568 0.0204084668 2454.8196
153 -193.5250808661 0.215E-03 0.5674037621 0.0204110466 2459.3692
154 -193.5250701448 0.214E-03 0.5673511372 0.0204089484 2484.8507
155 -193.5250804089 0.213E-03 0.5673951953 0.0204109765 2489.4437
156 -193.5250600746 0.212E-03 0.5672693814 0.0204076585 2522.3549
157 -193.5250761017 0.212E-03 0.5673876583 0.0204096508 2532.0879
158 -193.5250519735 0.212E-03 0.5672591935 0.0204051850 2547.2626
160 -193.5250355859 0.210E-03 0.5671392894 0.0204030749 2555.6227
161 -193.5250364830 0.208E-03 0.5671198116 0.0204037878 2565.6660
163 -193.5249636080 0.206E-03 0.5666901949 0.0203911969 2568.8058
167 -193.5249674920 0.205E-03 0.5666848652 0.0203928398 2572.1527
168 -193.5249542916 0.205E-03 0.5666266094 0.0203900443 2587.5126
169 -193.5249695575 0.204E-03 0.5667038749 0.0203933225 2631.5468
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.978840 GB ] [ VIRT MEM : 12.319691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6760.173022 s ] [ CPU TIME: 475456.500162 s ] <<<<< ..
* Number of generators 2620541
.. >>>>> [ RES MEM : 7.978840 GB ] [ VIRT MEM : 12.319691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6760.179265 s ] [ CPU TIME: 475456.948871 s ] <<<<< ..
* Number of selectors 2620541
* 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 0.8559199486910853
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41991910
# PT2 -0.10505250 0.00020169
# rPT2 -0.10295269 0.00019765
#
# E+PT2 -193.52497160 0.00020169
# E+rPT2 -193.52287179 0.00019765
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 8.727105053272542E-003
E = -193.419919102902
Variance = 0.566638704411056
PT norm = 0.142814009368650
PT2 = -0.105052496698946
rPT2 = -0.102952689975682
E+PT2 = -193.524971599601 +/- 2.016854324715506E-004
E+rPT2 = -193.522871792878 +/- 1.976541106049048E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.978783327953
Vee = 219.441459229422
Vecp = 0.000000000000000E+000
T = 193.227389119463
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1043 -193.51495816
-0.1064 -193.54807834
-0.1115 -193.54761771
-0.1224 -193.54782270
-0.1431 -193.54639003
-0.1761 -193.54496130
-0.2185 -193.54473209
=========== ===================
* Number of unique beta determinants 563105
* Number of unique alpha determinants 585787
.. >>>>> [ RES MEM : 7.708630 GB ] [ VIRT MEM : 13.063923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6940.316254 s ] [ CPU TIME: 487951.037899 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) 8.683755293488503
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4199191033 0.008727 0.293E-03
2 -193.4212323591 0.009121 0.107E-04
3 -193.4212550181 0.009174 0.270E-05
4 -193.4212579710 0.009197 0.240E-06
5 -193.4212585377 0.009220 0.467E-07
6 -193.4212586857 0.009245 0.168E-07
7 -193.4212587255 0.009259 0.426E-08
8 -193.4212587368 0.009264 0.116E-08
9 -193.4212587396 0.009265 0.204E-09
10 -193.4212587401 0.009265 0.243E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.268696 GB ] [ VIRT MEM : 18.560486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8680.886628 s ] [ CPU TIME: 608792.410899 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.190708 GB ] [ VIRT MEM : 12.542892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8681.411935 s ] [ CPU TIME: 608799.284098 s ] <<<<< ..
* Energy of state 1 -193.4212587401001
* S^2 of state 1 0.9265373933733358E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.227459 GB ] [ VIRT MEM : 12.609135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8749.789298 s ] [ CPU TIME: 609783.142078 s ] <<<<< ..
* Number of generators 5240276
.. >>>>> [ RES MEM : 7.227459 GB ] [ VIRT MEM : 12.609135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8749.801011 s ] [ CPU TIME: 609783.983579 s ] <<<<< ..
* Number of selectors 5240276
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.4212587401001
.. >>>>> [ RES MEM : 8.207390 GB ] [ VIRT MEM : 13.590923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8753.837607 s ] [ CPU TIME: 610005.342555 s ] <<<<< ..
* Number of generators 5240276
.. >>>>> [ RES MEM : 8.207390 GB ] [ VIRT MEM : 13.590923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8753.848766 s ] [ CPU TIME: 610005.353629 s ] <<<<< ..
* Number of selectors 5240276
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6025548
* Number of fragmented tasks 19238
* Number of threads for PT2 72
* Memory (Gb) 23.93080627366901
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5265728354 0.110E-02 0.5727959197 0.0203117747 590.5823
4 -193.5273528586 0.113E-02 0.5742197134 0.0205760603 732.4343
5 -193.5267266120 0.120E-02 0.5696526679 0.0204841395 853.4652
6 -193.5267134055 0.967E-03 0.5702075898 0.0204369969 926.8033
7 -193.5264596426 0.852E-03 0.5677896458 0.0204287360 1067.0674
8 -193.5265261814 0.762E-03 0.5679514814 0.0204474018 1154.9523
9 -193.5265320744 0.674E-03 0.5676139422 0.0204599019 1276.1055
11 -193.5266321901 0.637E-03 0.5675571704 0.0205015575 1339.2885
12 -193.5265628144 0.599E-03 0.5678622524 0.0204596001 1409.7561
13 -193.5263453749 0.593E-03 0.5668669923 0.0204060995 1465.3564
14 -193.5260832984 0.610E-03 0.5654526482 0.0203560400 1558.3743
15 -193.5261446560 0.570E-03 0.5656986626 0.0203683914 1669.2203
18 -193.5257509847 0.578E-03 0.5639364301 0.0202853101 1791.4722
19 -193.5260060316 0.605E-03 0.5654327992 0.0203268546 1828.5293
20 -193.5259615400 0.595E-03 0.5648529799 0.0203266735 1923.8998
21 -193.5256495333 0.648E-03 0.5633434034 0.0202614906 1967.7194
22 -193.5255646712 0.624E-03 0.5629975955 0.0202416202 1974.4315
23 -193.5253623984 0.596E-03 0.5621231690 0.0201947017 2033.0633
24 -193.5252153033 0.589E-03 0.5613383747 0.0201674061 2100.7342
26 -193.5247561372 0.637E-03 0.5589311871 0.0200763754 2150.0182
27 -193.5250609232 0.686E-03 0.5608105510 0.0201263920 2236.3394
28 -193.5250367893 0.643E-03 0.5609209563 0.0201136205 2340.1113
29 -193.5248399848 0.651E-03 0.5595964737 0.0200836134 2431.7360
30 -193.5248301917 0.629E-03 0.5595218875 0.0200821493 2486.7319
32 -193.5249258748 0.584E-03 0.5601892587 0.0200961337 2666.9150
34 -193.5249297713 0.549E-03 0.5602117698 0.0200955436 2751.9733
35 -193.5248562032 0.538E-03 0.5595291046 0.0200912312 2761.9603
36 -193.5247848958 0.528E-03 0.5589059595 0.0200858021 2778.0941
37 -193.5247358362 0.521E-03 0.5586935868 0.0200735739 2816.2383
38 -193.5246779652 0.510E-03 0.5582316096 0.0200667200 2848.9958
39 -193.5245866022 0.505E-03 0.5578097265 0.0200479935 2887.5623
40 -193.5245853466 0.492E-03 0.5577687874 0.0200500178 2959.5873
41 -193.5246777706 0.489E-03 0.5581631067 0.0200708441 3020.9383
42 -193.5246553290 0.474E-03 0.5581110278 0.0200625063 3069.6945
43 -193.5248019174 0.486E-03 0.5590637409 0.0200850544 3155.9671
44 -193.5247170678 0.482E-03 0.5585886055 0.0200707343 3176.2398
45 -193.5247953987 0.478E-03 0.5588904279 0.0200900585 3212.5891
47 -193.5250081009 0.475E-03 0.5602400524 0.0201231694 3281.2392
48 -193.5249813448 0.465E-03 0.5600549917 0.0201186775 3314.0073
49 -193.5250751998 0.457E-03 0.5604917540 0.0201372671 3338.4754
50 -193.5250104175 0.452E-03 0.5599874613 0.0201301737 3378.6383
51 -193.5249785243 0.445E-03 0.5598417323 0.0201237063 3422.0362
53 -193.5250339326 0.430E-03 0.5600855928 0.0201357896 3483.7158
54 -193.5249877727 0.425E-03 0.5599490975 0.0201227960 3543.8972
55 -193.5249423458 0.412E-03 0.5596597798 0.0201173792 3566.8863
58 -193.5249423220 0.392E-03 0.5597496148 0.0201144237 3618.9625
59 -193.5249950839 0.389E-03 0.5600169191 0.0201240512 3650.9532
61 -193.5250271986 0.371E-03 0.5604074950 0.0201222606 3670.4138
62 -193.5250385487 0.365E-03 0.5603035136 0.0201294502 3679.4793
63 -193.5250115217 0.360E-03 0.5600797353 0.0201269545 3766.6923
67 -193.5251150780 0.358E-03 0.5609205734 0.0201392825 3788.6172
68 -193.5251822139 0.359E-03 0.5612932385 0.0201514801 3792.4932
69 -193.5251899904 0.354E-03 0.5612925470 0.0201540434 3851.1355
70 -193.5252752552 0.359E-03 0.5618101144 0.0201689880 3875.0682
71 -193.5252420865 0.356E-03 0.5617400655 0.0201593770 3898.3132
72 -193.5252388011 0.353E-03 0.5617659260 0.0201570252 3963.3311
74 -193.5251923152 0.345E-03 0.5614019632 0.0201519661 4051.3661
77 -193.5250889121 0.337E-03 0.5608545984 0.0201313870 4074.9582
79 -193.5251730862 0.334E-03 0.5612499526 0.0201499636 4102.2246
80 -193.5251788782 0.330E-03 0.5613517754 0.0201490937 4129.7503
82 -193.5252280850 0.324E-03 0.5615544758 0.0201600990 4194.5185
84 -193.5252251146 0.319E-03 0.5615341382 0.0201592940 4271.9584
86 -193.5251885809 0.313E-03 0.5613045313 0.0201534793 4296.2623
87 -193.5251835272 0.309E-03 0.5612672311 0.0201528787 4347.3943
89 -193.5252929633 0.315E-03 0.5618004488 0.0201753172 4362.1424
91 -193.5252612123 0.310E-03 0.5616482394 0.0201684683 4380.5973
92 -193.5253163953 0.311E-03 0.5620021403 0.0201769338 4425.3753
93 -193.5252727459 0.311E-03 0.5617585842 0.0201685289 4530.8283
96 -193.5252634851 0.301E-03 0.5617275665 0.0201660202 4541.9686
101 -193.5252344631 0.288E-03 0.5614869524 0.0201639472 4556.7753
103 -193.5252538298 0.285E-03 0.5616099075 0.0201665012 4610.4178
104 -193.5252673308 0.283E-03 0.5617828509 0.0201664829 4649.2632
105 -193.5252975673 0.282E-03 0.5619475643 0.0201720112 4705.4242
108 -193.5253028354 0.276E-03 0.5619847245 0.0201731241 4707.0095
109 -193.5253068771 0.273E-03 0.5620129405 0.0201736513 4718.8911
110 -193.5253176545 0.269E-03 0.5620804893 0.0201747048 4759.6616
111 -193.5253123830 0.267E-03 0.5619777494 0.0201760380 4797.6552
114 -193.5252977948 0.261E-03 0.5618459495 0.0201747673 4854.3410
117 -193.5252794704 0.256E-03 0.5617412498 0.0201716651 4905.7878
118 -193.5253057282 0.255E-03 0.5618596241 0.0201777028 4960.2433
120 -193.5252665422 0.252E-03 0.5616183900 0.0201712417 4967.0240
122 -193.5252739490 0.248E-03 0.5617475366 0.0201692407 4978.8092
123 -193.5252831995 0.246E-03 0.5617929042 0.0201711525 5037.7593
124 -193.5252839326 0.244E-03 0.5618377229 0.0201704258 5042.7565
125 -193.5252997737 0.243E-03 0.5619786154 0.0201719594 5046.3642
126 -193.5252768826 0.242E-03 0.5617970838 0.0201695449 5138.5803
129 -193.5253388453 0.242E-03 0.5621936351 0.0201789472 5170.2038
131 -193.5253496089 0.237E-03 0.5623838669 0.0201758454 5198.3575
134 -193.5253952903 0.233E-03 0.5626183186 0.0201848389 5232.3181
135 -193.5254092098 0.232E-03 0.5626835248 0.0201877144 5250.2335
136 -193.5253903283 0.231E-03 0.5626160589 0.0201833021 5293.2869
139 -193.5254091466 0.226E-03 0.5626860245 0.0201876156 5366.2080
140 -193.5254066811 0.222E-03 0.5627875201 0.0201835426 5380.6734
144 -193.5254504204 0.219E-03 0.5631413261 0.0201886320 5385.7451
145 -193.5254401268 0.217E-03 0.5631000037 0.0201865824 5426.8692
147 -193.5253903993 0.218E-03 0.5627734027 0.0201792376 5437.8171
148 -193.5254034892 0.217E-03 0.5628557515 0.0201812502 5454.1733
149 -193.5253946868 0.216E-03 0.5627629746 0.0201809287 5500.0298
152 -193.5253711119 0.214E-03 0.5625930963 0.0201784409 5513.6203
153 -193.5253775503 0.212E-03 0.5626442104 0.0201791809 5566.4595
155 -193.5253857393 0.210E-03 0.5626867629 0.0201808234 5585.9114
156 -193.5253715127 0.209E-03 0.5626153560 0.0201779162 5644.4384
159 -193.5253036745 0.210E-03 0.5622340831 0.0201656299 5658.9670
162 -193.5253300590 0.206E-03 0.5624385447 0.0201680729 5685.4792
163 -193.5253068953 0.206E-03 0.5623209510 0.0201635331 5705.1875
165 -193.5253297442 0.206E-03 0.5625316549 0.0201653936 5714.9978
167 -193.5253139478 0.204E-03 0.5624934325 0.0201611494 5733.5575
168 -193.5253193838 0.202E-03 0.5625174397 0.0201621981 5747.1303
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.004959 GB ] [ VIRT MEM : 14.101707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14521.056612 s ] [ CPU TIME: 1016849.226489 s ] <<<<< ..
* Number of generators 5240276
.. >>>>> [ RES MEM : 10.004959 GB ] [ VIRT MEM : 14.101707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14521.068377 s ] [ CPU TIME: 1016849.237786 s ] <<<<< ..
* Number of selectors 5240276
* 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 0.8573256578683072
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42125874
# PT2 -0.10406064 0.00020243
# rPT2 -0.10200402 0.00019843
#
# E+PT2 -193.52531938 0.00020243
# E+rPT2 -193.52326276 0.00019843
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 9.265373933733358E-003
E = -193.421258740100
Variance = 0.562517439653549
PT norm = 0.141993655018492
PT2 = -0.104060643650253
rPT2 = -0.102004018427245
E+PT2 = -193.525319383750 +/- 2.024347443981185E-004
E+rPT2 = -193.523262758527 +/- 1.984338811828029E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.979682022214
Vee = 219.438198617811
Vecp = 0.000000000000000E+000
T = 193.230208788137
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1030 -193.56530056
-0.1043 -193.53448540
-0.1064 -193.54800367
-0.1115 -193.54765647
-0.1224 -193.54781988
-0.1431 -193.54647623
-0.1761 -193.54508562
=========== ===================
* Number of unique beta determinants 973063
* Number of unique alpha determinants 997648
.. >>>>> [ RES MEM : 10.435570 GB ] [ VIRT MEM : 16.320255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15073.307820 s ] [ CPU TIME: 1055011.535072 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) 16.85358161106706
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4212587402 0.009265 0.310E-03
2 -193.4226865501 0.009780 0.108E-04
3 -193.4227088991 0.009798 0.297E-05
4 -193.4227117963 0.009799 0.105E-06
5 -193.4227121013 0.009796 0.136E-07
6 -193.4227121424 0.009792 0.481E-08
7 -193.4227121526 0.009792 0.119E-08
8 -193.4227121556 0.009793 0.183E-09
9 -193.4227121562 0.009793 0.271E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.087887 GB ] [ VIRT MEM : 28.307171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19969.746597 s ] [ CPU TIME: 1393194.325052 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.400490 GB ] [ VIRT MEM : 16.273952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19970.701113 s ] [ CPU TIME: 1393201.721319 s ] <<<<< ..
* Energy of state 1 -193.4227121561760
* S^2 of state 1 0.9793185804261115E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.456722 GB ] [ VIRT MEM : 14.458439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20105.427426 s ] [ CPU TIME: 1395040.424345 s ] <<<<< ..
* Number of generators 10479934
.. >>>>> [ RES MEM : 9.456722 GB ] [ VIRT MEM : 14.458439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20105.450437 s ] [ CPU TIME: 1395042.077383 s ] <<<<< ..
* Number of selectors 10479934
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4227121561760
.. >>>>> [ RES MEM : 11.273411 GB ] [ VIRT MEM : 16.278595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20114.066680 s ] [ CPU TIME: 1395466.558112 s ] <<<<< ..
* Number of generators 10479934
.. >>>>> [ RES MEM : 11.273411 GB ] [ VIRT MEM : 16.278595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20114.088722 s ] [ CPU TIME: 1395466.580041 s ] <<<<< ..
* Number of selectors 10479934
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 11409721
* Number of fragmented tasks 19355
* Number of threads for PT2 72
* Memory (Gb) 24.46749189563096
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5247223176 0.694E-03 0.5543947191 0.0197019923 1111.0987
4 -193.5244333122 0.563E-03 0.5498324642 0.0197813507 1296.0984
5 -193.5246575539 0.474E-03 0.5512145631 0.0198149416 1551.4178
6 -193.5249261769 0.475E-03 0.5538869669 0.0198145406 1769.6424
7 -193.5246039067 0.521E-03 0.5520987614 0.0197537030 1929.3188
8 -193.5241299056 0.583E-03 0.5498812171 0.0196395099 2117.1964
9 -193.5241883510 0.499E-03 0.5498526376 0.0196543869 2397.4595
10 -193.5244984010 0.548E-03 0.5515129418 0.0197069920 2489.7829
12 -193.5241584551 0.471E-03 0.5502547238 0.0196094360 2711.5492
13 -193.5241019087 0.436E-03 0.5502366636 0.0195853162 2797.7777
14 -193.5239449984 0.434E-03 0.5489510687 0.0195653879 2988.6066
15 -193.5241531256 0.455E-03 0.5501980722 0.0196008802 3128.1647
17 -193.5240615693 0.398E-03 0.5493449449 0.0195968984 3160.6920
18 -193.5238262979 0.445E-03 0.5476208748 0.0195710078 3365.1428
19 -193.5239639640 0.443E-03 0.5484213184 0.0195939734 3499.6405
20 -193.5239359783 0.391E-03 0.5482649169 0.0195863717 3703.6015
21 -193.5240466306 0.388E-03 0.5491505732 0.0196041239 3714.0205
22 -193.5239571867 0.381E-03 0.5487961478 0.0195840875 3858.3853
23 -193.5241456137 0.417E-03 0.5500148831 0.0196143474 3901.6975
24 -193.5241249173 0.399E-03 0.5497251256 0.0196144770 4024.0766
25 -193.5240615760 0.388E-03 0.5494254983 0.0196032199 4096.4123
27 -193.5238911482 0.379E-03 0.5480495488 0.0195842484 4307.5493
28 -193.5238270524 0.368E-03 0.5474242153 0.0195845209 4458.7795
29 -193.5240483555 0.420E-03 0.5487980789 0.0196182728 4682.8502
30 -193.5240930839 0.408E-03 0.5488745392 0.0196315693 4805.8735
31 -193.5242066537 0.411E-03 0.5495095193 0.0196528002 4842.7910
32 -193.5243001439 0.408E-03 0.5500604700 0.0196702307 4993.5409
33 -193.5243298890 0.399E-03 0.5500122975 0.0196829978 5133.5945
34 -193.5242991344 0.388E-03 0.5501216419 0.0196672026 5293.6145
35 -193.5243292755 0.378E-03 0.5503215309 0.0196708427 5416.4230
36 -193.5243121521 0.370E-03 0.5501467146 0.0196710630 5431.2378
37 -193.5243543537 0.363E-03 0.5504100523 0.0196763088 5448.5650
38 -193.5243813846 0.354E-03 0.5505804099 0.0196798404 5477.4092
39 -193.5243564660 0.346E-03 0.5505285847 0.0196713198 5579.1985
40 -193.5243945991 0.339E-03 0.5508743392 0.0196737867 5630.5168
41 -193.5244619449 0.339E-03 0.5511243646 0.0196885496 5844.6466
42 -193.5244819297 0.331E-03 0.5511272635 0.0196966541 5933.2755
43 -193.5245376897 0.328E-03 0.5515237889 0.0197051055 6111.1898
45 -193.5245432821 0.317E-03 0.5514501941 0.0197103663 6177.5056
46 -193.5247022537 0.349E-03 0.5523962672 0.0197381695 6294.5085
47 -193.5245819112 0.358E-03 0.5518570942 0.0197106985 6329.5935
48 -193.5246879248 0.366E-03 0.5525857412 0.0197267862 6407.8566
49 -193.5246591978 0.360E-03 0.5523696677 0.0197232044 6461.8365
50 -193.5248110814 0.384E-03 0.5531737482 0.0197551381 6521.1301
51 -193.5248158022 0.376E-03 0.5530811480 0.0197590123 6624.1396
52 -193.5247265996 0.380E-03 0.5524655001 0.0197456672 6764.4425
54 -193.5247086676 0.364E-03 0.5524064887 0.0197405223 6783.1135
55 -193.5248102470 0.372E-03 0.5530800894 0.0197560287 6865.7234
56 -193.5248718055 0.370E-03 0.5533988516 0.0197671324 6866.9509
58 -193.5248931642 0.364E-03 0.5532447841 0.0197786424 7006.9767
60 -193.5249595061 0.355E-03 0.5535250570 0.0197933897 7077.3052
61 -193.5249256063 0.351E-03 0.5532840333 0.0197885297 7104.5507
63 -193.5249475012 0.342E-03 0.5531928524 0.0197990182 7259.8716
67 -193.5250541338 0.323E-03 0.5539199460 0.0198150954 7329.9336
68 -193.5249898262 0.325E-03 0.5534912922 0.0198053464 7379.1411
69 -193.5249503185 0.323E-03 0.5531989717 0.0198009113 7395.4685
71 -193.5249534267 0.309E-03 0.5531584873 0.0198017947 7518.9855
73 -193.5249568603 0.302E-03 0.5530370202 0.0198063694 7526.8655
74 -193.5249756304 0.298E-03 0.5531938482 0.0198086751 7655.8215
75 -193.5250259367 0.299E-03 0.5534161235 0.0198199435 7708.6765
76 -193.5250468505 0.295E-03 0.5535226333 0.0198234650 7734.0925
77 -193.5250179764 0.296E-03 0.5533177162 0.0198191066 7786.5954
78 -193.5250447609 0.294E-03 0.5534648708 0.0198234635 7866.6635
79 -193.5250430048 0.290E-03 0.5535408884 0.0198205768 7867.8990
80 -193.5250242213 0.287E-03 0.5534579736 0.0198164198 8008.4925
81 -193.5249715255 0.288E-03 0.5531355090 0.0198077401 8047.8355
84 -193.5250440057 0.277E-03 0.5535167427 0.0198217269 8138.4270
85 -193.5250177720 0.275E-03 0.5533070179 0.0198189095 8143.0855
86 -193.5250821544 0.280E-03 0.5537354139 0.0198286270 8275.1715
87 -193.5250983295 0.277E-03 0.5537448238 0.0198342200 8316.6830
89 -193.5251485838 0.273E-03 0.5539370050 0.0198463323 8328.3857
90 -193.5251042572 0.274E-03 0.5537176956 0.0198374981 8382.1744
91 -193.5250827876 0.271E-03 0.5536242825 0.0198326712 8478.6057
92 -193.5250672329 0.269E-03 0.5535021785 0.0198306243 8565.0544
95 -193.5250271035 0.266E-03 0.5532975831 0.0198228981 8600.0971
96 -193.5250153119 0.263E-03 0.5532830526 0.0198190540 8620.3811
97 -193.5250070252 0.261E-03 0.5532654613 0.0198164320 8687.9015
98 -193.5250037830 0.258E-03 0.5532232590 0.0198164079 8700.9245
100 -193.5250603652 0.256E-03 0.5535184499 0.0198271583 8728.5855
101 -193.5250675720 0.257E-03 0.5536070343 0.0198262266 8783.0536
103 -193.5250732322 0.254E-03 0.5535982721 0.0198280861 8913.8979
104 -193.5250815608 0.252E-03 0.5536988744 0.0198279355 8940.5976
105 -193.5250732177 0.249E-03 0.5536822666 0.0198250019 9000.0665
108 -193.5251178624 0.245E-03 0.5538023144 0.0198373940 9064.1372
109 -193.5250793269 0.245E-03 0.5536280738 0.0198289130 9089.2365
111 -193.5250632768 0.236E-03 0.5535538428 0.0198253899 9214.4715
114 -193.5250801670 0.232E-03 0.5536029987 0.0198293152 9274.7857
116 -193.5251318326 0.232E-03 0.5539639639 0.0198368517 9335.3652
117 -193.5251195489 0.230E-03 0.5538316230 0.0198366649 9401.7501
120 -193.5251180259 0.224E-03 0.5537437846 0.0198388827 9444.5995
121 -193.5251438704 0.225E-03 0.5539386706 0.0198419911 9468.2267
122 -193.5251345120 0.224E-03 0.5539310301 0.0198393355 9579.6214
123 -193.5252007236 0.231E-03 0.5542789106 0.0198517893 9657.5083
124 -193.5251755392 0.231E-03 0.5541086803 0.0198479173 9667.8067
125 -193.5251880229 0.229E-03 0.5541795409 0.0198498178 9675.7398
126 -193.5251901964 0.228E-03 0.5541261034 0.0198523673 9832.8366
129 -193.5251259615 0.226E-03 0.5537306299 0.0198415794 9917.6148
131 -193.5251343420 0.226E-03 0.5537813575 0.0198420637 9971.0139
134 -193.5251695226 0.225E-03 0.5539869697 0.0198483103 10037.6565
137 -193.5251875617 0.230E-03 0.5540446533 0.0198534215 10124.2716
138 -193.5251839157 0.228E-03 0.5540531371 0.0198517692 10191.5260
139 -193.5251673773 0.227E-03 0.5539437368 0.0198490608 10208.9051
140 -193.5251672800 0.224E-03 0.5540016694 0.0198472408 10229.7568
141 -193.5251899276 0.223E-03 0.5541156179 0.0198518675 10457.8855
150 -193.5252168902 0.217E-03 0.5542171586 0.0198581618 10515.3475
152 -193.5252363739 0.217E-03 0.5543277409 0.0198619086 10533.4767
153 -193.5252559036 0.216E-03 0.5544577421 0.0198646786 10558.9647
154 -193.5252313679 0.216E-03 0.5543157042 0.0198605112 10624.1479
155 -193.5252428394 0.215E-03 0.5544030250 0.0198619771 10668.4930
156 -193.5252353275 0.214E-03 0.5543417171 0.0198610748 10690.0006
158 -193.5252418145 0.211E-03 0.5544505443 0.0198598616 10722.5532
159 -193.5252188345 0.211E-03 0.5543171132 0.0198556929 10747.2356
160 -193.5252311383 0.210E-03 0.5544061134 0.0198575192 10776.5020
161 -193.5252276898 0.208E-03 0.5545317904 0.0198514687 10852.4926
162 -193.5252358958 0.207E-03 0.5546158937 0.0198518096 10873.7655
163 -193.5252231671 0.206E-03 0.5545300378 0.0198498653 10877.7935
165 -193.5252301272 0.204E-03 0.5546066514 0.0198498815 10936.7617
166 -193.5252135961 0.204E-03 0.5544917486 0.0198474337 10969.9038
167 -193.5252201551 0.203E-03 0.5545556697 0.0198479336 10979.2368
168 -193.5252400217 0.202E-03 0.5546837462 0.0198512799 10991.4023
169 -193.5252354705 0.201E-03 0.5546873056 0.0198497685 11014.5024
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.914684 GB ] [ VIRT MEM : 19.029869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31168.108582 s ] [ CPU TIME: 2178925.574631 s ] <<<<< ..
* Number of generators 10479934
.. >>>>> [ RES MEM : 14.914684 GB ] [ VIRT MEM : 19.029869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31168.131254 s ] [ CPU TIME: 2178925.596565 s ] <<<<< ..
* Number of selectors 10479934
* 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 0.8593859073219068
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42271216
# PT2 -0.10252331 0.00020115
# rPT2 -0.10052786 0.00019723
#
# E+PT2 -193.52523547 0.00020115
# E+rPT2 -193.52324002 0.00019723
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 9.793185804261115E-003
E = -193.422712156176
Variance = 0.554687305608732
PT norm = 0.140889206367096
PT2 = -0.102523314343949
rPT2 = -0.100527859605912
E+PT2 = -193.525235470520 +/- 2.011494580015930E-004
E+rPT2 = -193.523240015782 +/- 1.972344008110270E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.980362369003
Vee = 219.434709751426
Vecp = 0.000000000000000E+000
T = 193.232924585236
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1020 -193.52169121
-0.1030 -193.53710766
-0.1043 -193.53236635
-0.1064 -193.54264651
-0.1115 -193.54552578
-0.1224 -193.54699029
-0.1431 -193.54618738
=========== ===================
* Number of unique beta determinants 1621459
* Number of unique alpha determinants 1658037
.. >>>>> [ RES MEM : 14.864532 GB ] [ VIRT MEM : 21.871780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33246.015939 s ] [ CPU TIME: 2322828.191296 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) 32.71072321385145
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4227121563 0.009793 0.462E-03
2 -193.4248696853 0.010649 0.203E-04
3 -193.4249040457 0.010652 0.507E-05
4 -193.4249092423 0.010636 0.130E-06
5 -193.4249097242 0.010599 0.431E-07
6 -193.4249098274 0.010568 0.124E-07
7 -193.4249098653 0.010547 0.418E-08
Update out
2020-10-29 14:57:16 +01:00
8 -193.4249098738 0.010543 0.771E-09
9 -193.4249098758 0.010542 0.131E-09
10 -193.4249098761 0.010543 0.204E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.164505 GB ] [ VIRT MEM : 45.918667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53916.706238 s ] [ CPU TIME: 3754692.817958 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.695953 GB ] [ VIRT MEM : 21.697456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53918.692584 s ] [ CPU TIME: 3754700.226620 s ] <<<<< ..
* Energy of state 1 -193.4249098761376
* S^2 of state 1 0.1054280912104339E-01
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.245102 GB ] [ VIRT MEM : 18.348869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54192.178790 s ] [ CPU TIME: 3758320.068512 s ] <<<<< ..
* Number of generators 20959243
.. >>>>> [ RES MEM : 14.245102 GB ] [ VIRT MEM : 18.348869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54192.224567 s ] [ CPU TIME: 3758323.356021 s ] <<<<< ..
* Number of selectors 20959243
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4249098761376
.. >>>>> [ RES MEM : 17.841476 GB ] [ VIRT MEM : 21.946369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54211.222256 s ] [ CPU TIME: 3759227.884072 s ] <<<<< ..
* Number of generators 20959243
.. >>>>> [ RES MEM : 17.841476 GB ] [ VIRT MEM : 21.946369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54211.265972 s ] [ CPU TIME: 3759227.927623 s ] <<<<< ..
* Number of selectors 20959243
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 21890985
* Number of fragmented tasks 19462
* Number of threads for PT2 72
* Memory (Gb) 25.53255155909806
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5259521300 0.120E-02 0.5486887532 0.0194862139 1768.5257
4 -193.5265716713 0.105E-02 0.5504312321 0.0196487490 2197.0455
5 -193.5264692784 0.898E-03 0.5499591319 0.0196232885 2647.9418
6 -193.5255930966 0.117E-02 0.5447823877 0.0194703588 3044.6357
7 -193.5260410895 0.109E-02 0.5461086655 0.0195974541 3268.3312
8 -193.5259036185 0.908E-03 0.5460925332 0.0195411251 3699.5499
9 -193.5265475930 0.103E-02 0.5500917494 0.0196524975 4133.8196
10 -193.5266568846 0.921E-03 0.5507960579 0.0196739809 4253.0202
11 -193.5268156415 0.846E-03 0.5512804541 0.0197137635 4473.5189
12 -193.5268924634 0.775E-03 0.5522985682 0.0197018421 4609.7929
13 -193.5264046366 0.804E-03 0.5499054905 0.0196047423 4979.1014
14 -193.5260101114 0.845E-03 0.5475556963 0.0195368134 5157.9959
15 -193.5262352800 0.818E-03 0.5489623707 0.0195786058 5499.5540
16 -193.5265867145 0.844E-03 0.5508644558 0.0196473665 5533.3653
17 -193.5264387420 0.798E-03 0.5499430720 0.0196255241 5589.3617
18 -193.5261558712 0.804E-03 0.5482270163 0.0195831337 5922.2457
19 -193.5260341872 0.775E-03 0.5476437869 0.0195552741 6250.0683
20 -193.5263911710 0.819E-03 0.5497143078 0.0196210258 6522.6117
21 -193.5261131659 0.828E-03 0.5479227450 0.0195787278 6567.4330
22 -193.5259337876 0.768E-03 0.5470001323 0.0195438211 7057.3318
23 -193.5257348437 0.760E-03 0.5457530170 0.0195115883 7076.4111
24 -193.5255797099 0.744E-03 0.5445190509 0.0194942320 7240.5869
25 -193.5256803530 0.721E-03 0.5451610198 0.0195139183 7390.0703
27 -193.5258903367 0.651E-03 0.5462745250 0.0195548534 7709.1098
28 -193.5258168701 0.631E-03 0.5458395278 0.0195406230 7974.6781
29 -193.5258816952 0.612E-03 0.5460942673 0.0195554727 8230.0530
30 -193.5258808769 0.591E-03 0.5463278817 0.0195464926 8597.8839
32 -193.5259337341 0.556E-03 0.5467786553 0.0195537020 8996.0959
33 -193.5259826205 0.539E-03 0.5470611839 0.0195610912 9087.2664
34 -193.5258468743 0.541E-03 0.5462712414 0.0195383821 9360.4734
35 -193.5258865051 0.526E-03 0.5465122059 0.0195441580 9551.4079
37 -193.5258836881 0.494E-03 0.5467541826 0.0195343147 9661.8428
38 -193.5259010938 0.481E-03 0.5467993240 0.0195381980 9769.9589
39 -193.5258638493 0.470E-03 0.5465996898 0.0195315354 9957.7617
40 -193.5259043686 0.460E-03 0.5469778558 0.0195340655 10145.9879
41 -193.5257495405 0.463E-03 0.5461112488 0.0195051313 10315.9007
42 -193.5258082877 0.455E-03 0.5464850913 0.0195150504 10502.2745
43 -193.5258805705 0.450E-03 0.5468777266 0.0195270746 10837.4252
45 -193.5258650547 0.437E-03 0.5469557154 0.0195206228 11096.8710
47 -193.5256833584 0.442E-03 0.5461090878 0.0194836193 11272.0578
48 -193.5257693923 0.441E-03 0.5467687434 0.0194937375 11403.3332
49 -193.5257725116 0.432E-03 0.5467626439 0.0194940883 11500.8721
50 -193.5258345462 0.428E-03 0.5471305576 0.0195036078 11669.3088
51 -193.5258830296 0.422E-03 0.5474144233 0.0195120705 11824.4876
53 -193.5260337047 0.423E-03 0.5482404700 0.0195410308 12054.5301
54 -193.5260820438 0.418E-03 0.5485940784 0.0195477877 12100.6908
55 -193.5260531215 0.411E-03 0.5483666523 0.0195451062 12122.4698
56 -193.5260731825 0.404E-03 0.5484787335 0.0195486078 12231.6939
58 -193.5259005838 0.395E-03 0.5473723419 0.0195222096 12395.6359
59 -193.5258337733 0.394E-03 0.5468943195 0.0195130968 12449.1880
61 -193.5259026993 0.389E-03 0.5473577229 0.0195232102 12608.2329
63 -193.5259603527 0.384E-03 0.5477926037 0.0195311075 12769.2169
64 -193.5259733560 0.378E-03 0.5478226861 0.0195337828 12771.1489
65 -193.5259379170 0.364E-03 0.5476961125 0.0195246901 12942.6859
67 -193.5259457905 0.354E-03 0.5478251818 0.0195230750 12951.1539
68 -193.5259055454 0.351E-03 0.5476364444 0.0195147818 13012.4958
69 -193.5259150895 0.346E-03 0.5477403496 0.0195145044 13107.4431
70 -193.5259652336 0.344E-03 0.5480037605 0.0195242175 13315.6904
71 -193.5258886741 0.345E-03 0.5475138792 0.0195124444 13352.0229
72 -193.5258686868 0.341E-03 0.5473539185 0.0195107362 13380.6639
74 -193.5258134356 0.334E-03 0.5469160130 0.0195042896 13710.7939
76 -193.5257865497 0.326E-03 0.5467388002 0.0194994695 13800.7928
77 -193.5257364565 0.322E-03 0.5465134438 0.0194880240 13920.8727
79 -193.5257675386 0.315E-03 0.5467187579 0.0194925085 14018.0599
80 -193.5257800977 0.311E-03 0.5467802895 0.0194944750 14184.5737
81 -193.5258031883 0.308E-03 0.5469343740 0.0194980214 14293.5880
82 -193.5258101973 0.305E-03 0.5469959669 0.0194982408 14373.0104
85 -193.5256961462 0.295E-03 0.5463859286 0.0194758811 14409.0218
86 -193.5256855245 0.292E-03 0.5462966447 0.0194745715 14641.3369
88 -193.5256765765 0.285E-03 0.5463068143 0.0194713392 14775.0518
89 -193.5256755121 0.282E-03 0.5463246200 0.0194711563 14908.1648
91 -193.5256339579 0.278E-03 0.5460854467 0.0194639802 14978.8759
92 -193.5256371567 0.275E-03 0.5462026423 0.0194618235 14980.1742
93 -193.5256268906 0.274E-03 0.5461190197 0.0194606850 15049.4079
94 -193.5256020901 0.272E-03 0.5459591487 0.0194568439 15205.7749
95 -193.5256101784 0.269E-03 0.5459788556 0.0194590166 15218.5398
97 -193.5256558659 0.266E-03 0.5461877741 0.0194692738 15545.2998
100 -193.5256675444 0.262E-03 0.5462798387 0.0194699994 15642.8768
103 -193.5255986856 0.260E-03 0.5459754931 0.0194552125 15743.9333
104 -193.5255914792 0.258E-03 0.5459204549 0.0194543801 15749.4419
105 -193.5255712971 0.256E-03 0.5458100138 0.0194505325 15865.5720
106 -193.5255814086 0.254E-03 0.5458634385 0.0194522676 15972.8553
107 -193.5255553380 0.253E-03 0.5457121532 0.0194479645 16028.3658
109 -193.5255311222 0.246E-03 0.5454599335 0.0194472664 16121.3579
112 -193.5255172206 0.240E-03 0.5454210911 0.0194434069 16236.6268
113 -193.5255243931 0.238E-03 0.5454913429 0.0194438836 16256.7358
114 -193.5255055925 0.236E-03 0.5453401486 0.0194415924 16450.7989
116 -193.5254756017 0.234E-03 0.5451719675 0.0194361642 16486.5348
117 -193.5254932879 0.232E-03 0.5452789318 0.0194390937 16530.3148
118 -193.5254859497 0.230E-03 0.5452979623 0.0194361028 16626.3419
120 -193.5254907120 0.230E-03 0.5452453476 0.0194390023 16834.1819
123 -193.5255248121 0.226E-03 0.5454909466 0.0194439119 16887.8968
124 -193.5255391312 0.225E-03 0.5456423981 0.0194448688 17011.0720
125 -193.5255262848 0.223E-03 0.5455776886 0.0194423306 17132.3568
126 -193.5255292125 0.221E-03 0.5456258758 0.0194421039 17373.3449
129 -193.5254893197 0.219E-03 0.5454323399 0.0194338969 17558.1501
132 -193.5255572841 0.213E-03 0.5459037631 0.0194421163 17633.1290
133 -193.5255334845 0.213E-03 0.5457668469 0.0194380269 17638.5786
134 -193.5255288852 0.212E-03 0.5458176716 0.0194351376 17646.1058
135 -193.5255177098 0.210E-03 0.5457779831 0.0194325808 17710.7220
137 -193.5254834876 0.209E-03 0.5455473440 0.0194272213 17792.4734
138 -193.5254854443 0.207E-03 0.5455365490 0.0194281825 17855.4867
139 -193.5255094246 0.207E-03 0.5457077054 0.0194314993 18127.5379
143 -193.5254352854 0.202E-03 0.5452519563 0.0194180252 18151.6758
144 -193.5254199032 0.201E-03 0.5451728048 0.0194148232 18164.7258
145 -193.5254264780 0.200E-03 0.5452190223 0.0194156067 18204.7900
146 -193.5254477799 0.200E-03 0.5453318680 0.0194199317 18262.0032
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.365097 GB ] [ VIRT MEM : 23.681385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72554.776610 s ] [ CPU TIME: 5065840.208218 s ] <<<<< ..
* Number of generators 20959243
.. >>>>> [ RES MEM : 19.365097 GB ] [ VIRT MEM : 23.681385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72554.820419 s ] [ CPU TIME: 5065840.251864 s ] <<<<< ..
* Number of selectors 20959243
* 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 0.8621072422320069
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42490988
# PT2 -0.10053790 0.00019976
# rPT2 -0.09862266 0.00019596
#
# E+PT2 -193.52544778 0.00019976
# E+rPT2 -193.52353253 0.00019596
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 1.054280912104339E-002
E = -193.424909876138
Variance = 0.545331868013677
PT norm = 0.139355415194792
PT2 = -0.100537903743664
rPT2 = -9.862265844817736E-002
E+PT2 = -193.525447779881 +/- 1.997633514156506E-004
E+rPT2 = -193.523532534586 +/- 1.959578630897259E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.980911250773
Vee = 219.429272882040
Vecp = 0.000000000000000E+000
T = 193.236712616431
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1005 -193.53867476
-0.1020 -193.53170513
-0.1030 -193.53636138
-0.1043 -193.53397583
-0.1064 -193.54013119
-0.1115 -193.54372081
-0.1224 -193.54610901
=========== ===================
* Number of unique beta determinants 2655307
* Number of unique alpha determinants 2697422
.. >>>>> [ RES MEM : 25.141449 GB ] [ VIRT MEM : 34.040554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80888.694701 s ] [ CPU TIME: 5634909.849516 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943037
* Number of threads for diagonalization 72
* Memory(Gb) 63.59372384473681
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4249098764 0.010543 0.773E-03
2 -193.4284651060 0.011808 0.502E-04
3 -193.4285372046 0.011870 0.103E-04
4 -193.4285493815 0.011888 0.298E-06
5 -193.4285504636 0.011868 0.108E-06
6 -193.4285506921 0.011842 0.300E-07
7 -193.4285507941 0.011814 0.108E-07
8 -193.4285508186 0.011808 0.162E-08
out update
2020-11-03 10:20:46 +01:00
9 -193.4285508228 0.011808 0.252E-09
10 -193.4285508235 0.011809 0.357E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.744747 GB ] [ VIRT MEM : 82.128513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163463.977510 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.807507 GB ] [ VIRT MEM : 33.690018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163467.994533 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.4285508234690
* S^2 of state 1 0.1180893728642071E-01
* Saved determinants 41943037
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.730713 GB ] [ VIRT MEM : 28.006802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164019.242355 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911940
.. >>>>> [ RES MEM : 23.730713 GB ] [ VIRT MEM : 28.006802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164019.333281 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911940
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4285508234690
.. >>>>> [ RES MEM : 31.075512 GB ] [ VIRT MEM : 35.354301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164055.766213 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911940
.. >>>>> [ RES MEM : 31.075512 GB ] [ VIRT MEM : 35.354301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164055.852816 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911940
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42844420
* Number of fragmented tasks 19646
* Number of threads for PT2 72
* Memory (Gb) 27.66251030489802
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5263054825 0.211E-02 0.5327689001 0.0188100639 2959.0890
4 -193.5272579796 0.176E-02 0.5379697488 0.0189903218 3712.0472
5 -193.5261232951 0.193E-02 0.5320124141 0.0187647220 4369.0377
6 -193.5270043448 0.181E-02 0.5369607737 0.0189288500 5125.1894
7 -193.5277461510 0.170E-02 0.5404349080 0.0190804282 5711.2374
8 -193.5276938830 0.148E-02 0.5407667206 0.0190619319 6385.8404
9 -193.5279987489 0.134E-02 0.5423135004 0.0191217737 7103.7925
10 -193.5278697258 0.120E-02 0.5407985912 0.0191205481 7512.4751
11 -193.5275272024 0.114E-02 0.5389457187 0.0190591879 7616.1468
12 -193.5268985128 0.122E-02 0.5356551319 0.0189397293 8209.8592
13 -193.5267065732 0.109E-02 0.5353179168 0.0188767211 8495.6454
14 -193.5269139203 0.103E-02 0.5358677129 0.0189291074 9063.5617
15 -193.5269067945 0.960E-03 0.5356663935 0.0189312850 9570.5571
16 -193.5266337014 0.939E-03 0.5339928094 0.0188869540 9657.7824
17 -193.5267197334 0.876E-03 0.5344452753 0.0189037538 9808.8821
18 -193.5270491877 0.890E-03 0.5369244480 0.0189494440 10220.4867
19 -193.5270119010 0.842E-03 0.5365101672 0.0189483929 10866.7380
20 -193.5270028972 0.801E-03 0.5366224691 0.0189423788 11467.9423
21 -193.5271658219 0.779E-03 0.5380799611 0.0189604179 11690.1962
22 -193.5271488354 0.742E-03 0.5376785891 0.0189669890 11890.0204
23 -193.5274487374 0.798E-03 0.5392105871 0.0190259561 12180.5583
24 -193.5272044925 0.802E-03 0.5379556679 0.0189757811 12531.7502
25 -193.5272086682 0.769E-03 0.5379624203 0.0189782533 12683.1709
26 -193.5272732024 0.741E-03 0.5381383024 0.0189955879 12808.9241
27 -193.5272779825 0.713E-03 0.5381906766 0.0189947442 13373.3197
28 -193.5274333409 0.705E-03 0.5389063558 0.0190275674 13978.0943
29 -193.5272350685 0.662E-03 0.5381919943 0.0189744460 14529.8577
30 -193.5271747703 0.642E-03 0.5378921804 0.0189624095 14997.4293
31 -193.5271149813 0.624E-03 0.5374585643 0.0189537816 15197.6205
32 -193.5270288347 0.610E-03 0.5369319344 0.0189382955 15670.6880
33 -193.5270197299 0.591E-03 0.5367931862 0.0189378801 16097.1503
34 -193.5269362196 0.564E-03 0.5362102239 0.0189291173 16521.9109
35 -193.5271350849 0.583E-03 0.5372383487 0.0189663522 16907.5044
36 -193.5270280220 0.577E-03 0.5367843246 0.0189423930 16981.8399
37 -193.5270721021 0.556E-03 0.5370665391 0.0189490354 17365.4485
39 -193.5272478785 0.545E-03 0.5381953296 0.0189750269 17531.8413
40 -193.5271471035 0.540E-03 0.5373914099 0.0189630644 17762.7503
41 -193.5271217505 0.527E-03 0.5372940896 0.0189568420 18200.7120
42 -193.5270357542 0.516E-03 0.5371229067 0.0189287357 18596.5445
43 -193.5269402476 0.513E-03 0.5364941173 0.0189141629 19084.0799
44 -193.5268537822 0.509E-03 0.5358953763 0.0189015446 19329.4485
45 -193.5268550040 0.497E-03 0.5358537296 0.0189034386 19367.8053
46 -193.5267472588 0.477E-03 0.5353141333 0.0188811813 19668.5885
47 -193.5266750097 0.472E-03 0.5348645263 0.0188706816 19944.0073
48 -193.5266326323 0.464E-03 0.5345568736 0.0188644058 20216.9448
49 -193.5265333687 0.454E-03 0.5341630799 0.0188412941 20271.6243
50 -193.5265246829 0.445E-03 0.5342432510 0.0188371145 20583.5322
51 -193.5265041523 0.437E-03 0.5340196880 0.0188361404 20794.5583
52 -193.5265418402 0.430E-03 0.5342333122 0.0188430135 21151.7404
54 -193.5264374398 0.421E-03 0.5336287670 0.0188250526 21355.4004
55 -193.5264216333 0.413E-03 0.5336185126 0.0188199150 21557.2094
56 -193.5263447243 0.413E-03 0.5332236844 0.0188054866 21734.9344
58 -193.5262852650 0.409E-03 0.5328407606 0.0187954639 21904.2684
59 -193.5263097623 0.408E-03 0.5329412752 0.0188002091 22060.0282
61 -193.5263915438 0.402E-03 0.5335173342 0.0188115692 22180.4819
62 -193.5264186962 0.397E-03 0.5335813756 0.0188189483 22423.1085
63 -193.5264693888 0.394E-03 0.5337614500 0.0188313555 22818.3233
64 -193.5264857967 0.388E-03 0.5337716673 0.0188361764 22831.0066
65 -193.5264467294 0.384E-03 0.5334771030 0.0188320901 22887.2814
67 -193.5263911359 0.376E-03 0.5331072671 0.0188244121 23139.7953
68 -193.5263649637 0.371E-03 0.5330947428 0.0188151988 23250.2201
69 -193.5263374884 0.367E-03 0.5329133707 0.0188109775 23289.3643
70 -193.5263629199 0.362E-03 0.5331101318 0.0188147456 23488.8385
71 -193.5263368334 0.366E-03 0.5329715183 0.0188106280 23653.7873
72 -193.5263402073 0.360E-03 0.5328735057 0.0188142540 23795.4302
74 -193.5263605181 0.358E-03 0.5331005570 0.0188136853 24131.4836
75 -193.5263415224 0.354E-03 0.5330559550 0.0188082331 24347.2483
76 -193.5263750983 0.351E-03 0.5333018263 0.0188126832 24449.1133
77 -193.5264444392 0.353E-03 0.5336441783 0.0188271609 24602.7132
78 -193.5263927099 0.345E-03 0.5332318309 0.0188228871 24847.1710
79 -193.5263874757 0.340E-03 0.5331566043 0.0188231225 25023.8083
80 -193.5263564127 0.337E-03 0.5329922301 0.0188167028 25179.1015
81 -193.5263924975 0.335E-03 0.5331967908 0.0188233805 25401.3453
82 -193.5263617665 0.332E-03 0.5330570128 0.0188167178 25441.3283
83 -193.5263349950 0.329E-03 0.5329318527 0.0188109875 25582.1833
84 -193.5263772585 0.325E-03 0.5332617827 0.0188143419 25679.5704
85 -193.5263475440 0.322E-03 0.5330304766 0.0188107895 25730.3738
86 -193.5263419772 0.319E-03 0.5330511212 0.0188086932 25996.3023
87 -193.5263765320 0.317E-03 0.5332617929 0.0188145464 26234.9532
88 -193.5263614895 0.314E-03 0.5331622373 0.0188122960 26352.8868
90 -193.5264512258 0.320E-03 0.5337232723 0.0188270306 26530.2295
91 -193.5264056090 0.320E-03 0.5334148540 0.0188206094 26709.1634
92 -193.5264426132 0.318E-03 0.5336092468 0.0188272790 26823.0444
93 -193.5264541844 0.313E-03 0.5336425688 0.0188296759 26973.8873
94 -193.5264240626 0.311E-03 0.5334993353 0.0188233866 27213.9963
95 -193.5263943227 0.310E-03 0.5333395983 0.0188176312 27404.7654
97 -193.5263817156 0.306E-03 0.5333378855 0.0188130931 27548.0996
98 -193.5263524367 0.305E-03 0.5331183164 0.0188092483 27865.9559
101 -193.5264133622 0.297E-03 0.5335417831 0.0188176231 28021.4715
103 -193.5263521829 0.294E-03 0.5331821102 0.0188066542 28072.6502
104 -193.5263036757 0.295E-03 0.5328635861 0.0187992914 28314.3263
105 -193.5263503264 0.296E-03 0.5331698357 0.0188066122 28515.7904
106 -193.5263453463 0.293E-03 0.5332210368 0.0188036223 28623.4184
107 -193.5262976385 0.295E-03 0.5329490265 0.0187956950 28783.7783
110 -193.5262875239 0.286E-03 0.5329685807 0.0187922950 28824.1913
111 -193.5263291837 0.287E-03 0.5332372248 0.0187989699 28965.9684
112 -193.5263197941 0.284E-03 0.5332159501 0.0187963312 29212.1876
113 -193.5263238671 0.282E-03 0.5332099499 0.0187978458 29297.7763
114 -193.5263356702 0.280E-03 0.5332279503 0.0188013211 29446.8206
115 -193.5263814346 0.281E-03 0.5334718269 0.0188100575 29596.2433
116 -193.5263905055 0.279E-03 0.5335550765 0.0188108243 29619.7661
117 -193.5264271484 0.279E-03 0.5337876502 0.0188164496 29747.4962
119 -193.5264115254 0.275E-03 0.5337122238 0.0188130224 29903.4775
120 -193.5263884388 0.273E-03 0.5335627707 0.0188096293 29985.9617
121 -193.5264012952 0.271E-03 0.5336072847 0.0188126949 30233.6023
123 -193.5264130859 0.266E-03 0.5336571669 0.0188166363 30404.9156
124 -193.5264340091 0.265E-03 0.5337808032 0.0188205893 30592.9881
125 -193.5264395078 0.263E-03 0.5338134611 0.0188215953 30780.4154
126 -193.5264282082 0.261E-03 0.5337306764 0.0188204502 30990.3116
127 -193.5264486474 0.260E-03 0.5338369724 0.0188243776 31108.2883
128 -193.5264396826 0.258E-03 0.5337510474 0.0188237626 31209.0985
129 -193.5264050161 0.258E-03 0.5335738132 0.0188167549 31529.7344
132 -193.5263969045 0.249E-03 0.5335687540 0.0188143760 31697.4515
135 -193.5263569566 0.245E-03 0.5333045652 0.0188089872 31769.1943
136 -193.5263031432 0.249E-03 0.5329615306 0.0188004855 31932.4893
137 -193.5263028373 0.248E-03 0.5329600172 0.0188003437 32109.0782
138 -193.5262939563 0.246E-03 0.5329265418 0.0187982066 32276.0302
139 -193.5263019377 0.240E-03 0.5329672698 0.0187992683 32437.0820
140 -193.5263475592 0.243E-03 0.5332755926 0.0188062612 32570.2203
143 -193.5263562294 0.238E-03 0.5332955672 0.0188084341 32633.2777
144 -193.5263657325 0.236E-03 0.5333379831 0.0188106296 32784.1054
146 -193.5264074503 0.235E-03 0.5336019624 0.0188173750 32855.5483
147 -193.5264267520 0.234E-03 0.5336836747 0.0188218128 33011.4813
148 -193.5264339119 0.229E-03 0.5337414441 0.0188223415 33089.9343
149 -193.5264371568 0.227E-03 0.5337728948 0.0188226585 33176.1920
150 -193.5264563387 0.227E-03 0.5338765798 0.0188262814 33200.4745
151 -193.5264485847 0.225E-03 0.5338158631 0.0188253459 33301.3463
152 -193.5264451849 0.224E-03 0.5338675185 0.0188231058 33447.7813
153 -193.5264254318 0.223E-03 0.5337576357 0.0188194134 33571.5543
154 -193.5264126538 0.222E-03 0.5336885377 0.0188173867 33683.0574
155 -193.5263744783 0.219E-03 0.5334514278 0.0188109679 33880.0113
156 -193.5263757538 0.218E-03 0.5334410956 0.0188116270 33977.7073
157 -193.5263559454 0.218E-03 0.5333472007 0.0188073859 34056.3174
158 -193.5263712866 0.217E-03 0.5334931157 0.0188085202 34125.8694
159 -193.5263763066 0.215E-03 0.5334733889 0.0188106554 34235.2155
160 -193.5263778930 0.214E-03 0.5335058132 0.0188100195 34338.9287
161 -193.5264056381 0.214E-03 0.5336771361 0.0188145156 34353.9098
162 -193.5263856699 0.214E-03 0.5335593850 0.0188110626 34473.1503
163 -193.5263879494 0.213E-03 0.5335615619 0.0188117369 34592.5279
165 -193.5264366338 0.213E-03 0.5338439865 0.0188206534 34758.1073
167 -193.5264457003 0.210E-03 0.5338473221 0.0188237812 34793.5262
168 -193.5264444541 0.208E-03 0.5338582986 0.0188233362 34897.4914
169 -193.5264936958 0.213E-03 0.5341483462 0.0188320464 35036.8803
170 -193.5265065423 0.212E-03 0.5341952981 0.0188350612 35175.6244
171 -193.5265054467 0.211E-03 0.5341972650 0.0188346123 35275.8400
172 -193.5265106708 0.210E-03 0.5342017501 0.0188362076 35392.5109
173 -193.5264977932 0.209E-03 0.5341373279 0.0188336824 35424.0514
174 -193.5264910709 0.208E-03 0.5340967158 0.0188328015 35560.5836
175 -193.5264958370 0.207E-03 0.5341499709 0.0188329532 35688.4673
176 -193.5264827863 0.206E-03 0.5340702479 0.0188305755 35768.1972
177 -193.5264695860 0.205E-03 0.5339744626 0.0188287330 35870.5952
179 -193.5264602450 0.203E-03 0.5339533607 0.0188261292 35905.0167
180 -193.5264616870 0.202E-03 0.5339689128 0.0188262663 35987.7137
181 -193.5264446257 0.201E-03 0.5338765436 0.0188229023 36143.5908
182 -193.5264176285 0.198E-03 0.5336891996 0.0188188328 36258.5853
184 -193.5264451634 0.197E-03 0.5338672012 0.0188230551 36262.4273
186 -193.5264364298 0.195E-03 0.5337969405 0.0188219572 36344.2754
187 -193.5264228389 0.194E-03 0.5337624747 0.0188185328 36457.8358
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.099121 GB ] [ VIRT MEM : 35.808483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200676.371758 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911940
.. >>>>> [ RES MEM : 31.099121 GB ] [ VIRT MEM : 35.808483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200676.463145 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911940
* 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 0.8658873901060481
Summary at N_det = 41943037
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42855082
# PT2 -0.09787202 0.00019420
# rPT2 -0.09606423 0.00019062
#
# E+PT2 -193.52642284 0.00019420
# E+rPT2 -193.52461505 0.00019062
# ============ =============================
N_det = 41943037
N_states = 1
* State 1
< S^2 > = 1.180893728642071E-002
E = -193.428550823469
Variance = 0.533762474703520
PT norm = 0.137180657647228
PT2 = -9.787201542547216E-002
rPT2 = -9.606422760426996E-002
E+PT2 = -193.526422838895 +/- 1.942046543930616E-004
E+rPT2 = -193.524615051073 +/- 1.906175124760761E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.981782151069
Vee = 219.420171071215
Vecp = 0.000000000000000E+000
T = 193.243044380220
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0986 -193.56526149
-0.1005 -193.55473849
-0.1020 -193.54676297
-0.1030 -193.54621931
-0.1043 -193.54282515
-0.1064 -193.54438230
-0.1115 -193.54526934
=========== ===================
* Number of unique beta determinants 3846295
* Number of unique alpha determinants 3891399
.. >>>>> [ RES MEM : 45.338257 GB ] [ VIRT MEM : 56.260654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234848.880325 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886073
* Number of threads for diagonalization 72
* Memory(Gb) 122.7459119111300
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4285508236 0.011809 0.160E-02
2 -193.4359119716 0.013952 0.186E-03
3 -193.4361094787 0.014004 0.237E-04
4 -193.4361456156 0.013978 0.103E-05
5 -193.4361492958 0.013872 0.344E-06
6 -193.4361500772 0.013792 0.786E-07
7 -193.4361503080 0.013735 0.233E-07
8 -193.4361503607 0.013719 0.449E-08
9 -193.4361503718 0.013713 0.819E-09
Update cyclopentadiene and imidazole
2020-11-04 08:56:32 +01:00
10 -193.4361503740 0.013710 0.116E-09
11 -193.4361503744 0.013709 0.176E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 130.290581 GB ] [ VIRT MEM : 152.443268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 609704.600093 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 44.665833 GB ] [ VIRT MEM : 55.567760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 609712.888798 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.4361503744202
* S^2 of state 1 0.1370858520924407E-01
* Saved determinants 83886073
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.793446 GB ] [ VIRT MEM : 47.554356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 610818.182604 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83838811
.. >>>>> [ RES MEM : 42.793446 GB ] [ VIRT MEM : 47.554356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 610818.363187 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83838811
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4361503744202
.. >>>>> [ RES MEM : 57.169548 GB ] [ VIRT MEM : 61.931145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 610888.784428 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83838811
.. >>>>> [ RES MEM : 57.169548 GB ] [ VIRT MEM : 61.931145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 610888.958394 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83838811
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 84773921
* Number of fragmented tasks 20011
* Number of threads for PT2 72
* Memory (Gb) 31.92300960410386
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5239329395 0.134E-02 0.4823324296 0.0167878415 5579.8068
4 -193.5253666064 0.181E-02 0.4908628521 0.0170439205 7084.2520
5 -193.5258959242 0.142E-02 0.4948532005 0.0171063983 8529.6424
6 -193.5258411739 0.119E-02 0.4946664415 0.0170900664 9900.5970
7 -193.5257902243 0.999E-03 0.4950873329 0.0170589817 11198.9403
8 -193.5261291211 0.933E-03 0.4973851884 0.0171126962 12587.6205
9 -193.5258979950 0.853E-03 0.4962576587 0.0170533020 13881.6168
10 -193.5259165409 0.761E-03 0.4965253239 0.0170443150 14200.9867
11 -193.5259091630 0.686E-03 0.4966462080 0.0170383093 14903.0524
12 -193.5257182287 0.606E-03 0.4953075434 0.0170094487 15703.1436
13 -193.5255962838 0.570E-03 0.4949604057 0.0169798433 16381.8554
14 -193.5256701318 0.532E-03 0.4947767446 0.0170117219 17470.3045
15 -193.5258741819 0.534E-03 0.4960207630 0.0170475845 18423.9851
16 -193.5256946568 0.531E-03 0.4949632717 0.0170126295 18794.2941
17 -193.5256394566 0.501E-03 0.4944595877 0.0170103353 18997.1753
18 -193.5257519834 0.486E-03 0.4956774419 0.0170145348 19961.9103
19 -193.5260017995 0.455E-03 0.4964290043 0.0170832349 21044.0922
20 -193.5259045493 0.442E-03 0.4959816075 0.0170626645 22393.9322
21 -193.5261543359 0.491E-03 0.4978653759 0.0170932615 22403.2719
22 -193.5259828136 0.478E-03 0.4965826654 0.0170756559 22972.9517
23 -193.5260342660 0.460E-03 0.4969247323 0.0170845013 23333.5337
24 -193.5259756577 0.444E-03 0.4966151466 0.0170737169 23910.3593
25 -193.5261398563 0.457E-03 0.4975929299 0.0171029569 24311.2459
26 -193.5261434525 0.439E-03 0.4976377572 0.0171046513 24557.0263
27 -193.5264259581 0.477E-03 0.4992334572 0.0171559342 25689.9545
28 -193.5264261385 0.460E-03 0.4993266905 0.0171521299 26759.0353
29 -193.5265709540 0.467E-03 0.4997198749 0.0171943880 27821.6903
30 -193.5265679435 0.451E-03 0.4994640879 0.0172014552 28797.2905
31 -193.5263902518 0.467E-03 0.4985775127 0.0171648062 29096.1219
32 -193.5266504787 0.523E-03 0.5003051048 0.0172015308 30068.9599
33 -193.5267521562 0.517E-03 0.5007571973 0.0172241572 30560.8214
34 -193.5267420846 0.483E-03 0.5007024028 0.0172204136 31529.2244
35 -193.5267289111 0.469E-03 0.5005247102 0.0172225165 31957.2753
36 -193.5266906955 0.457E-03 0.5001769589 0.0172195247 32525.9184
37 -193.5266765937 0.445E-03 0.5001005912 0.0172167121 32891.9054
Update output files
2020-11-05 11:14:40 +01:00
38 -193.5266284444 0.435E-03 0.4997051782 0.0172110779 33119.7703
39 -193.5266447075 0.422E-03 0.4995184226 0.0172244745 33449.6673
40 -193.5266212772 0.412E-03 0.4992131029 0.0172242034 33911.3694
41 -193.5266985961 0.409E-03 0.4996751899 0.0172374689 34808.6094
42 -193.5267466411 0.402E-03 0.4998894459 0.0172475439 35661.9263
43 -193.5268394161 0.403E-03 0.5003303081 0.0172666854 36582.0993
44 -193.5269252036 0.403E-03 0.5007559190 0.0172823841 36751.9233
45 -193.5271226145 0.408E-03 0.5016872431 0.0173240585 37123.2064
46 -193.5271509886 0.400E-03 0.5018631105 0.0173287890 37440.5964
47 -193.5270796825 0.398E-03 0.5015831795 0.0173114911 38100.0823
48 -193.5272860725 0.406E-03 0.5026989787 0.0173499462 38450.7190
49 -193.5272966998 0.398E-03 0.5027116972 0.0173526574 38797.0277
50 -193.5272179386 0.398E-03 0.5021423567 0.0173425578 39333.4144
51 -193.5272292539 0.390E-03 0.5024538295 0.0173360319 39666.6442
52 -193.5273079578 0.390E-03 0.5030226573 0.0173464052 40059.9287
53 -193.5273219055 0.383E-03 0.5030502220 0.0173511249 40241.5467
54 -193.5274635040 0.383E-03 0.5039110678 0.0173756940 40604.1283
55 -193.5274914392 0.377E-03 0.5041615187 0.0173785307 40955.9356
56 -193.5274931672 0.371E-03 0.5043029207 0.0173757875 41345.6803
58 -193.5275288208 0.363E-03 0.5046118843 0.0173799285 41607.7993
59 -193.5275934571 0.363E-03 0.5050150566 0.0173911233 41860.5707
60 -193.5276243986 0.358E-03 0.5051200732 0.0173981757 42093.7211
61 -193.5276094072 0.349E-03 0.5050337585 0.0173950059 42268.1530
62 -193.5276971251 0.354E-03 0.5054664708 0.0174123909 42594.5076
63 -193.5276676665 0.350E-03 0.5052998142 0.0174067905 43112.0526
64 -193.5277752522 0.361E-03 0.5058900692 0.0174265457 43282.0595
65 -193.5277448015 0.357E-03 0.5057803327 0.0174192972 43339.0476
66 -193.5277200784 0.352E-03 0.5054923615 0.0174182994 43393.0042
67 -193.5277019885 0.347E-03 0.5053569676 0.0174156825 43719.9234
68 -193.5276579823 0.345E-03 0.5050342261 0.0174094173 44069.8860
69 -193.5276380717 0.337E-03 0.5048481777 0.0174084025 44406.7373
70 -193.5276830710 0.335E-03 0.5050971441 0.0174165475 44640.6383
71 -193.5275961371 0.342E-03 0.5046167356 0.0174008818 45120.8865
72 -193.5275826502 0.337E-03 0.5046816404 0.0173949051 45372.9363
74 -193.5276291124 0.330E-03 0.5047720380 0.0174087942 46058.5235
75 -193.5276021901 0.327E-03 0.5045358194 0.0174059952 46317.8257
76 -193.5275114494 0.335E-03 0.5039419005 0.0173916344 46435.2422
77 -193.5274976851 0.331E-03 0.5038286444 0.0173900957 46994.8353
78 -193.5274582028 0.324E-03 0.5035209981 0.0173854572 47393.6040
79 -193.5274270215 0.321E-03 0.5033514913 0.0173796374 47802.6788
80 -193.5273960689 0.319E-03 0.5031417840 0.0173759277 48025.2154
81 -193.5274007410 0.315E-03 0.5031352322 0.0173773693 48129.7265
82 -193.5273674426 0.313E-03 0.5029122521 0.0173729712 48502.8622
83 -193.5273779836 0.309E-03 0.5028878961 0.0173776437 48822.7233
84 -193.5274129095 0.307E-03 0.5030705704 0.0173838666 48945.3978
85 -193.5273916125 0.304E-03 0.5029362670 0.0173808619 49126.6919
86 -193.5274227357 0.302E-03 0.5030275344 0.0173890311 49543.2605
87 -193.5274365651 0.299E-03 0.5031139740 0.0173911213 49947.9057
88 -193.5274542690 0.296E-03 0.5032069213 0.0173942393 50188.2936
89 -193.5274695644 0.293E-03 0.5033105085 0.0173968157 50312.7558
90 -193.5274592907 0.290E-03 0.5032381823 0.0173951642 50702.4196
91 -193.5274740714 0.287E-03 0.5033027112 0.0173984449 50939.0696
92 -193.5274436609 0.286E-03 0.5031110984 0.0173934422 51288.7075
93 -193.5274776585 0.283E-03 0.5035146448 0.0173929816 51440.9823
94 -193.5274585844 0.280E-03 0.5034364801 0.0173889607 51687.0793
95 -193.5274551748 0.277E-03 0.5034745347 0.0173867874 51720.2182
96 -193.5274313684 0.276E-03 0.5033310361 0.0173826047 52095.2006
97 -193.5274724519 0.276E-03 0.5035890498 0.0173897665 52409.7970
98 -193.5275166726 0.277E-03 0.5038750365 0.0173962073 52736.9398
100 -193.5274848626 0.272E-03 0.5036027228 0.0173925242 52835.9330
101 -193.5275044191 0.272E-03 0.5038083125 0.0173925642 53073.2526
102 -193.5275050885 0.270E-03 0.5037717912 0.0173939219 53158.3407
103 -193.5275235630 0.268E-03 0.5038782745 0.0173977428 53478.8513
104 -193.5275004369 0.266E-03 0.5037492563 0.0173931807 53914.2317
105 -193.5275107869 0.264E-03 0.5039097390 0.0173920882 54269.4906
106 -193.5275042112 0.261E-03 0.5038365745 0.0173917857 54470.9247
107 -193.5274837868 0.260E-03 0.5036820209 0.0173891833 54542.7204
108 -193.5274852837 0.257E-03 0.5037612052 0.0173877229 54767.9144
110 -193.5274516718 0.255E-03 0.5036271888 0.0173809188 54968.2775
111 -193.5275441612 0.260E-03 0.5040595685 0.0174013539 55285.8085
112 -193.5275760563 0.260E-03 0.5042860085 0.0174056457 55600.3963
113 -193.5275641428 0.258E-03 0.5041864914 0.0174042686 55844.1195
114 -193.5275843457 0.256E-03 0.5042418571 0.0174093574 56203.3585
115 -193.5276091866 0.255E-03 0.5044020122 0.0174134237 56487.3915
116 -193.5275919437 0.254E-03 0.5042927234 0.0174107179 56671.8183
117 -193.5275723324 0.252E-03 0.5042441091 0.0174053186 56962.3685
119 -193.5275550981 0.249E-03 0.5041354475 0.0174024235 57175.1008
120 -193.5275198431 0.250E-03 0.5039524292 0.0173955045 57370.6245
121 -193.5275072188 0.248E-03 0.5038481182 0.0173941245 57623.5002
122 -193.5275223215 0.246E-03 0.5039177791 0.0173969900 57758.8866
123 -193.5274789465 0.243E-03 0.5035162218 0.0173940214 58141.8144
124 -193.5275034230 0.243E-03 0.5036481154 0.0173989465 58552.2245
125 -193.5274913770 0.241E-03 0.5035383594 0.0173976982 58906.8489
126 -193.5274880422 0.239E-03 0.5035435093 0.0173968747 59248.7235
127 -193.5274779556 0.237E-03 0.5034869322 0.0173947936 59628.7614
128 -193.5274993626 0.237E-03 0.5035656454 0.0174001572 59746.9805
129 -193.5275275513 0.236E-03 0.5036913593 0.0174061084 60079.8895
131 -193.5275024077 0.236E-03 0.5035103203 0.0174025296 60228.2720
132 -193.5275532610 0.234E-03 0.5037310729 0.0174137936 60515.6394
133 -193.5275482276 0.232E-03 0.5037015792 0.0174129916 60678.9738
135 -193.5275651243 0.229E-03 0.5038613909 0.0174147332 60892.9355
136 -193.5275830528 0.228E-03 0.5039964168 0.0174167332 61069.1905
137 -193.5275952065 0.227E-03 0.5040619623 0.0174192203 61450.6838
138 -193.5275684841 0.227E-03 0.5038641873 0.0174154881 61685.3178
139 -193.5275618876 0.225E-03 0.5038359937 0.0174138467 61853.7433
140 -193.5276023887 0.227E-03 0.5040657233 0.0174207531 62084.3204
141 -193.5275933119 0.226E-03 0.5040255299 0.0174186442 62226.5564
142 -193.5276360493 0.221E-03 0.5042489399 0.0174268789 62368.3422
143 -193.5276087070 0.221E-03 0.5041167045 0.0174213011 62655.3507
144 -193.5276210891 0.220E-03 0.5041550395 0.0174248718 62817.3998
145 -193.5276456817 0.220E-03 0.5042700724 0.0174302344 62932.2204
146 -193.5276646998 0.219E-03 0.5043988330 0.0174331093 63130.8952
147 -193.5276678601 0.218E-03 0.5044376229 0.0174333511 63332.4262
148 -193.5276669931 0.216E-03 0.5044310290 0.0174331144 63479.0588
149 -193.5276487382 0.215E-03 0.5042929068 0.0174312338 63677.3005
150 -193.5276766132 0.215E-03 0.5044803408 0.0174354618 63774.9911
151 -193.5276842595 0.214E-03 0.5044794656 0.0174385728 63955.8575
152 -193.5276958935 0.213E-03 0.5045335616 0.0174410539 64299.2793
153 -193.5277407926 0.216E-03 0.5047756227 0.0174495115 64503.7845
154 -193.5277224987 0.216E-03 0.5046432078 0.0174470445 64759.0903
155 -193.5277258906 0.214E-03 0.5046977445 0.0174466618 65082.7723
156 -193.5276900361 0.214E-03 0.5044692973 0.0174412803 65226.1524
157 -193.5276917624 0.213E-03 0.5044805193 0.0174417500 65435.3040
158 -193.5276623064 0.214E-03 0.5042613102 0.0174378117 65523.1143
159 -193.5276692926 0.212E-03 0.5043299926 0.0174386504 65737.3833
160 -193.5276702751 0.211E-03 0.5043411266 0.0174385618 65977.1902
161 -193.5276562998 0.210E-03 0.5042621315 0.0174358241 66001.6225
162 -193.5276755556 0.210E-03 0.5043818260 0.0174389444 66105.5605
163 -193.5276938330 0.210E-03 0.5045208840 0.0174408728 66394.5464
165 -193.5276746491 0.208E-03 0.5043676762 0.0174386457 66627.4253
166 -193.5276638111 0.207E-03 0.5043177037 0.0174362129 66644.6544
167 -193.5276500493 0.206E-03 0.5042145056 0.0174343853 66814.5534
168 -193.5276496124 0.205E-03 0.5041970626 0.0174348463 66996.8010
169 -193.5276396787 0.204E-03 0.5041251083 0.0174335167 67366.4704
170 -193.5276437050 0.203E-03 0.5041409034 0.0174343369 67529.9754
171 -193.5276470336 0.202E-03 0.5041729757 0.0174347385 67731.0804
172 -193.5276347413 0.201E-03 0.5040955341 0.0174326339 68007.4771
173 -193.5276568506 0.201E-03 0.5042151393 0.0174368308 68134.0294
174 -193.5276591229 0.200E-03 0.5042032169 0.0174378042 68321.3604
175 -193.5276645072 0.199E-03 0.5041993446 0.0174396081 68588.2782
176 -193.5276409460 0.199E-03 0.5040484104 0.0174359341 68779.1716
177 -193.5276399901 0.198E-03 0.5040316677 0.0174361923 68862.5724
178 -193.5276530910 0.197E-03 0.5041595381 0.0174371035 68894.1634
179 -193.5276585503 0.196E-03 0.5042272200 0.0174371196 68986.3580
180 -193.5276479005 0.195E-03 0.5041727427 0.0174351338 68993.8894
181 -193.5276460316 0.194E-03 0.5041456309 0.0174354164 69282.3402
182 -193.5276507026 0.194E-03 0.5040979944 0.0174379787 69539.3117
184 -193.5276257751 0.192E-03 0.5038856867 0.0174351346 69578.3776
185 -193.5276170916 0.192E-03 0.5038525989 0.0174331323 69709.0950
186 -193.5276172068 0.191E-03 0.5038189576 0.0174339045 69858.2087
187 -193.5276058857 0.190E-03 0.5037625592 0.0174317770 69965.4161
188 -193.5275765776 0.191E-03 0.5035628358 0.0174272829 70109.3226
189 -193.5275906553 0.191E-03 0.5036435286 0.0174298578 70248.8524
190 -193.5275798691 0.190E-03 0.5035868796 0.0174276859 70498.2442
191 -193.5275836023 0.189E-03 0.5036041462 0.0174286149 70718.4684
192 -193.5275915942 0.188E-03 0.5036355865 0.0174303945 70834.9557
193 -193.5275932659 0.187E-03 0.5036580652 0.0174301309 71078.1645
194 -193.5275743888 0.187E-03 0.5035424614 0.0174270293 71284.4996
195 -193.5275877873 0.187E-03 0.5036036029 0.0174297865 71433.3444
196 -193.5275951670 0.186E-03 0.5036064922 0.0174320062 71452.9548
197 -193.5275781221 0.186E-03 0.5035019096 0.0174290938 71613.0320
198 -193.5275756187 0.185E-03 0.5034536285 0.0174296069 71845.1485
199 -193.5275777568 0.184E-03 0.5034557472 0.0174302292 71940.9203
201 -193.5275767674 0.183E-03 0.5034719354 0.0174292944 72057.2899
202 -193.5275907354 0.183E-03 0.5035510731 0.0174318147 72113.5623
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 59.621197 GB ] [ VIRT MEM : 65.613731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 683531.927033 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83838811
.. >>>>> [ RES MEM : 59.621197 GB ] [ VIRT MEM : 65.613731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 683532.102503 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83838811
* 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 0.8747761429484179
Summary at N_det = 83886073
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43615037
# PT2 -0.09144036 0.00018261
# rPT2 -0.08987370 0.00017948
#
# E+PT2 -193.52759074 0.00018261
# E+rPT2 -193.52602407 0.00017948
# ============ =============================
N_det = 83886073
N_states = 1
* State 1
< S^2 > = 1.370858520924407E-002
E = -193.436150374420
Variance = 0.503551073118673
PT norm = 0.132029597988481
PT2 = -9.144036094339228E-002
rPT2 = -8.987369926731657E-002
E+PT2 = -193.527590735364 +/- 1.826065014250920E-004
E+rPT2 = -193.526024073688 +/- 1.794778763340115E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.985031144614
Vee = 219.401951454758
Vecp = 0.000000000000000E+000
T = 193.256913439271
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0961 -193.54648017
-0.0986 -193.55073210
-0.1005 -193.55029364
-0.1020 -193.54815192
-0.1030 -193.54777427
-0.1043 -193.54612757
-0.1064 -193.54635874
=========== ===================
* Number of unique beta determinants 5209315
* Number of unique alpha determinants 5299359
update output and new calculation pyridine and pyrimidine
2020-11-08 12:08:44 +01:00
.. >>>>> [ RES MEM : 85.739723 GB ] [ VIRT MEM : 98.708359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 853130.100503 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167772146
* Number of threads for diagonalization 72
* Memory(Gb) 238.1552349925041
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Program exited with code 255.
Wall time: 237:00:09
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